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0.13333333 0.13333333 0.13333333 1.0 + 0.15000000 0.15000000 0.15000000 1.0 + 0.16666667 0.16666667 0.16666667 1.0 + 0.18333333 0.18333333 0.18333333 1.0 + 0.20000000 0.20000000 0.20000000 1.0 + 0.21666667 0.21666667 0.21666667 1.0 + 0.23333333 0.23333333 0.23333333 1.0 + 0.25000000 0.25000000 0.25000000 1.0 + 0.26666667 0.26666667 0.26666667 1.0 + 0.28333333 0.28333333 0.28333333 1.0 + 0.30000000 0.30000000 0.30000000 1.0 + 0.31666667 0.31666667 0.31666667 1.0 + 0.33333333 0.33333333 0.33333333 1.0 + 0.35000000 0.35000000 0.35000000 1.0 + 0.36666667 0.36666667 0.36666667 1.0 + 0.38333333 0.38333333 0.38333333 1.0 + 0.40000000 0.40000000 0.40000000 1.0 + 0.41666667 0.41666667 0.41666667 1.0 + 0.43333333 0.43333333 0.43333333 1.0 + 0.45000000 0.45000000 0.45000000 1.0 + 0.46666667 0.46666667 0.46666667 1.0 + 0.48333333 0.48333333 0.48333333 1.0 + 0.50000000 0.50000000 0.50000000 1.0 diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out new file mode 100644 index 0000000000000000000000000000000000000000..f2a264c27fc10ff3843d22ca09c3143c6f35c54c --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands.out @@ -0,0 +1,186 @@ + + Program PWSCF v.7.2 starts on 1Mar2026 at 16:24:15 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 6452 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./diamond.save/ + Atomic positions from file used, from input discarded + + Found identity + ( 0.0000 0.0000 0.5000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + one sub-group per band group will be used + custom distributed-memory algorithm (size of sub-group: 2* 2 procs) + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 53 4813 4813 727 + Max 189 189 56 4816 4816 728 + Sum 1507 1507 433 38517 38517 5817 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.7407 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 160 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.000000 1.000000 ) + a(2) = ( 1.000000 0.000000 1.000000 ) + a(3) = ( 1.000000 1.000000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.500000 0.500000 0.500000 ) + b(2) = ( 0.500000 -0.500000 0.500000 ) + b(3) = ( 0.500000 0.500000 -0.500000 ) + + + PseudoPot. # 1 for C read from file: + ../../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + 24 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + 3 C tau( 3) = ( 1.5000000 1.5000000 2.0000000 ) + 4 C tau( 4) = ( 0.7500000 0.7500000 0.2500000 ) + 5 C tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) + 6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) + 7 C tau( 7) = ( 1.0000000 0.5000000 0.5000000 ) + 8 C tau( 8) = ( 1.2500000 0.7500000 0.7500000 ) + 9 C tau( 9) = ( 0.0000000 0.5000000 0.5000000 ) + 10 C tau( 10) = ( 0.2500000 0.7500000 0.7500000 ) + 11 C tau( 11) = ( 0.5000000 1.0000000 0.5000000 ) + 12 C tau( 12) = ( 0.7500000 1.2500000 0.7500000 ) + 13 C tau( 13) = ( 0.5000000 0.5000000 1.0000000 ) + 14 C tau( 14) = ( 0.7500000 0.7500000 1.2500000 ) + 15 C tau( 15) = ( 1.0000000 1.0000000 1.0000000 ) + 16 C tau( 16) = ( 1.2500000 1.2500000 1.2500000 ) + + number of k points= 331 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 11.93 MB + + Estimated total dynamical RAM > 95.46 MB + + The potential is recalculated from file : + ./diamond.save/charge-density + + Starting wfcs are 64 randomized atomic wfcs + 96 random wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.56E-09, avg # of iterations = 35.0 + + total cpu time spent up to now is 1019.5 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + Writing all to output data dir ./diamond.save/ + + init_run : 0.06s CPU 0.08s WALL ( 1 calls) + electrons : 932.35s CPU 1019.31s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 932.35s CPU 1019.31s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.16s CPU 0.16s WALL ( 331 calls) + init_us_2:cp : 0.15s CPU 0.16s WALL ( 331 calls) + cegterg : 904.33s CPU 986.69s WALL ( 692 calls) + + Called by *egterg: + cdiaghg : 378.00s CPU 405.92s WALL ( 11900 calls) + h_psi : 273.81s CPU 327.12s WALL ( 12592 calls) + g_psi : 1.15s CPU 1.19s WALL ( 11569 calls) + + Called by h_psi: + h_psi:calbec : 23.10s CPU 24.25s WALL ( 12592 calls) + vloc_psi : 223.81s CPU 274.56s WALL ( 12592 calls) + add_vuspsi : 23.89s CPU 24.21s WALL ( 12592 calls) + + General routines + calbec : 23.01s CPU 24.19s WALL ( 12592 calls) + fft : 0.00s CPU 0.01s WALL ( 11 calls) + fftw : 208.77s CPU 256.39s WALL ( 1649460 calls) + davcio : 0.09s CPU 0.87s WALL ( 662 calls) + + Parallel routines + + PWSCF : 15m34.14s CPU 17m 5.27s WALL + + + This run was terminated on: 16:41:20 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in new file mode 100644 index 0000000000000000000000000000000000000000..cc69d0c2e63096f9f1a225965ad22dfbbbd2c7ee --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in @@ -0,0 +1,5 @@ +&BANDS + prefix = 'diamond' + outdir = './' + filband = 'bands.dat' +/ diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out new file mode 100644 index 0000000000000000000000000000000000000000..c0aa5f12d4f159d31982bc65c38ce9395d5edb22 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.out @@ -0,0 +1,47857 @@ + + Program BANDS v.7.2 starts on 1Mar2026 at 16:41:20 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 1090 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 1507 1507 433 38517 38517 5817 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 + high-symmetry point: 0.0000 0.5000 0.0000 x coordinate 0.5000 + high-symmetry point: 0.2500 0.5000 0.0000 x coordinate 0.7500 + high-symmetry point: 0.3750 0.3750 0.0000 x coordinate 0.9268 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.4571 + high-symmetry point: 0.2500 0.2500 0.2500 x coordinate 1.8901 + high-symmetry point: 0.1250 0.5000 0.1250 x coordinate 2.1963 + high-symmetry point: 0.2500 0.5000 0.0000 x coordinate 2.3731 + high-symmetry point: 0.2500 0.2500 0.2500 x coordinate 2.7266 + high-symmetry point: 0.3750 0.3750 0.0000 x coordinate 3.0328 + high-symmetry point: 0.1250 0.5000 0.1250 x coordinate 3.3390 + high-symmetry point: 0.0000 0.5000 0.0000 x coordinate 3.5158 + + Plottable bands (eV) written to file bands.dat.gnu + Bands written to file bands.dat + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group T_d (-43m) + there are 5 classes + the character table: + + E 8C3 3C2 6S4 6s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +E 2.00 -1.00 2.00 0.00 0.00 +T_1 3.00 0.00 -1.00 1.00 -1.00 +T_2 3.00 0.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 5 7 8 6 12 9 10 11 + + 3C2 2 3 4 + + 6S4 15 16 20 19 23 24 + + 6s_d 13 14 17 18 21 22 + + + Band symmetry, T_d (-43m) point group: + + e( 1 - 1) = -8.11371 eV 1 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> T_2 G_15 P_4 + e( 6 - 9) = -0.01045 eV 4 --> A_1 G_1 P_1 + e( 6 - 9) = -0.01045 eV 4 --> T_2 G_15 P_4 + e( 10 - 15) = 0.60199 eV 6 --> A_1 G_1 P_1 + e( 10 - 15) = 0.60199 eV 6 --> E G_12 P_3 + e( 10 - 15) = 0.60199 eV 6 --> T_2 G_15 P_4 + e( 16 - 21) = 7.07233 eV 6 --> T_1 G_25 P_5 + e( 16 - 21) = 7.07233 eV 6 --> T_2 G_15 P_4 + e( 22 - 29) = 10.58422 eV 8 --> E G_12 P_3 + e( 22 - 29) = 10.58422 eV 8 --> T_1 G_25 P_5 + e( 22 - 29) = 10.58422 eV 8 --> T_2 G_15 P_4 + e( 30 - 32) = 13.39349 eV 3 --> T_2 G_15 P_4 + e( 33 - 38) = 18.19762 eV 6 --> A_1 G_1 P_1 + e( 33 - 38) = 18.19762 eV 6 --> E G_12 P_3 + e( 33 - 38) = 18.19762 eV 6 --> T_2 G_15 P_4 + e( 39 - 41) = 19.01943 eV 3 --> T_2 G_15 P_4 + e( 42 - 49) = 21.90400 eV 8 --> E G_12 P_3 + e( 42 - 49) = 21.90400 eV 8 --> T_1 G_25 P_5 + e( 42 - 49) = 21.90400 eV 8 --> T_2 G_15 P_4 + e( 50 - 53) = 22.26972 eV 4 --> A_1 G_1 P_1 + e( 50 - 53) = 22.26972 eV 4 --> T_2 G_15 P_4 + e( 54 - 54) = 26.70229 eV 1 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> T_2 G_15 P_4 + e( 59 - 64) = 30.22586 eV 6 --> T_1 G_25 P_5 + e( 59 - 64) = 30.22586 eV 6 --> T_2 G_15 P_4 + e( 65 - 65) = 32.66846 eV 1 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> T_2 G_15 P_4 + e( 70 - 75) = 36.64173 eV 6 --> A_1 G_1 P_1 + e( 70 - 75) = 36.64173 eV 6 --> E G_12 P_3 + e( 70 - 75) = 36.64173 eV 6 --> T_2 G_15 P_4 + e( 76 - 79) = 37.57316 eV 4 --> A_1 G_1 P_1 + e( 76 - 79) = 37.57316 eV 4 --> T_2 G_15 P_4 + e( 80 - 87) = 39.43393 eV 8 --> E G_12 P_3 + e( 80 - 87) = 39.43393 eV 8 --> T_1 G_25 P_5 + e( 80 - 87) = 39.43393 eV 8 --> T_2 G_15 P_4 + e( 88 - 89) = 40.22043 eV 2 --> E G_12 P_3 + e( 90 - 92) = 40.99257 eV 3 --> T_2 G_15 P_4 + e( 93 - 98) = 45.92212 eV 6 --> T_1 G_25 P_5 + e( 93 - 98) = 45.92212 eV 6 --> T_2 G_15 P_4 + e( 99 -106) = 47.71211 eV 8 --> E G_12 P_3 + e( 99 -106) = 47.71211 eV 8 --> T_1 G_25 P_5 + e( 99 -106) = 47.71211 eV 8 --> T_2 G_15 P_4 + e(107 -107) = 48.18028 eV 1 --> A_1 G_1 P_1 + e(108 -113) = 51.92077 eV 6 --> A_2 G_2 P_2 + e(108 -113) = 51.92077 eV 6 --> E G_12 P_3 + e(108 -113) = 51.92077 eV 6 --> T_1 G_25 P_5 + e(114 -117) = 59.44354 eV 4 --> A_1 G_1 P_1 + e(114 -117) = 59.44354 eV 4 --> T_2 G_15 P_4 + e(118 -120) = 60.71283 eV 3 --> T_2 G_15 P_4 + e(121 -126) = 62.24794 eV 6 --> T_1 G_25 P_5 + e(121 -126) = 62.24794 eV 6 --> T_2 G_15 P_4 + e(127 -132) = 62.34298 eV 6 --> A_1 G_1 P_1 + e(127 -132) = 62.34298 eV 6 --> E G_12 P_3 + e(127 -132) = 62.34298 eV 6 --> T_2 G_15 P_4 + e(133 -138) = 63.39634 eV 6 --> T_1 G_25 P_5 + e(133 -138) = 63.39634 eV 6 --> T_2 G_15 P_4 + e(139 -144) = 66.60273 eV 6 --> A_1 G_1 P_1 + e(139 -144) = 66.60273 eV 6 --> E G_12 P_3 + e(139 -144) = 66.60273 eV 6 --> T_2 G_15 P_4 + e(145 -152) = 66.81356 eV 8 --> E G_12 P_3 + e(145 -152) = 66.81356 eV 8 --> T_1 G_25 P_5 + e(145 -152) = 66.81356 eV 8 --> T_2 G_15 P_4 + e(153 -156) = 69.87907 eV 4 --> A_1 G_1 P_1 + e(153 -156) = 69.87907 eV 4 --> T_2 G_15 P_4 + e(157 -160) = 70.61807 eV 4 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.01667, 0.00000 ) + + point group C_2v (mm2) + there are 4 classes + the character table: + + E C2 s_v s_v' +A_1 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 -1.00 +B_2 1.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + s_v 4 + + s_v' 3 + + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.11114 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.34377 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.34377 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.34377 eV 4 --> B_2 D_4 S_4 + e( 6 - 9) = 0.00126 eV 4 --> 2 A_1 D_1 S_1 + e( 6 - 9) = 0.00126 eV 4 --> B_1 D_3 S_3 + e( 6 - 9) = 0.00126 eV 4 --> B_2 D_4 S_4 + e( 10 - 10) = 0.33598 eV 1 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60408 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60408 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.60408 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.60408 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 0.87083 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.06882 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.06882 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.06882 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.06882 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.07536 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.07536 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.57494 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.57494 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.57494 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.58361 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.58361 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.58361 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.38236 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.38236 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.38708 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 18.11809 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.20973 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.20973 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.20973 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.20973 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.28587 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.01734 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.03278 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.03278 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90408 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90408 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90408 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.90760 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.90760 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.90760 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.27508 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.27508 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.27508 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.70453 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11296 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11296 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11296 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.21922 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.21922 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.22935 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.22935 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.22935 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.22935 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.67311 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.28764 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.28764 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.28764 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.59839 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.64445 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.64445 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.64445 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.64445 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.69832 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.57736 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.57736 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.57736 eV 4 --> B_2 D_4 S_4 + e( 80 - 83) = 39.41240 eV 4 --> 2 A_2 D_2 S_2 + e( 80 - 83) = 39.41240 eV 4 --> B_1 D_3 S_3 + e( 80 - 83) = 39.41240 eV 4 --> B_2 D_4 S_4 + e( 84 - 87) = 39.44384 eV 4 --> 2 A_1 D_1 S_1 + e( 84 - 87) = 39.44384 eV 4 --> B_1 D_3 S_3 + e( 84 - 87) = 39.44384 eV 4 --> B_2 D_4 S_4 + e( 88 - 88) = 39.98578 eV 1 --> A_1 D_1 S_1 + e( 89 - 89) = 40.22369 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 40.99861 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 40.99861 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 41.22051 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.91204 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.91204 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.91204 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.91204 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 45.93226 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 45.93226 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.72423 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.72423 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.72423 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.73895 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.73895 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.73895 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.20281 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 51.53443 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 51.94389 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 51.94389 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 51.94389 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 51.94389 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 52.31357 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.43296 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.43296 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.43296 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.70417 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.70417 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.70899 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 61.88565 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 61.98351 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 61.98351 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 62.03156 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 62.03156 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 62.03156 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 62.03156 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.51819 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.51819 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.51819 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.51819 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 62.73841 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.44228 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.44228 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.44228 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.44228 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 63.66874 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 63.66874 eV 2 --> B_2 D_4 S_4 + e(139 -139) = 66.43963 eV 1 --> A_1 D_1 S_1 + e(140 -143) = 66.61688 eV 4 --> A_1 D_1 S_1 + e(140 -143) = 66.61688 eV 4 --> A_2 D_2 S_2 + e(140 -143) = 66.61688 eV 4 --> B_1 D_3 S_3 + e(140 -143) = 66.61688 eV 4 --> B_2 D_4 S_4 + e(144 -147) = 66.73748 eV 4 --> 2 A_1 D_1 S_1 + e(144 -147) = 66.73748 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.73748 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.80852 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.80852 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.80852 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 66.84352 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.87730 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.87730 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.87730 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61813 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61813 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61813 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.03333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.10344 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.36462 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.36462 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.36462 eV 4 --> B_2 D_4 S_4 + e( 6 - 9) = 0.03675 eV 4 --> 2 A_1 D_1 S_1 + e( 6 - 9) = 0.03675 eV 4 --> B_1 D_3 S_3 + e( 6 - 9) = 0.03675 eV 4 --> B_2 D_4 S_4 + e( 10 - 10) = 0.07310 eV 1 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60902 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.60902 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.60902 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.60902 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.14161 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.05144 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.05144 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.05144 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.05144 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.08465 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.08465 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.54756 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.54756 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.54756 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.58186 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.58186 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.58186 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.34929 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.34929 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.36787 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 18.04451 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.24172 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.24172 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.24172 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.24172 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.37736 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.01108 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.07249 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.07249 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90602 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90602 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90602 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.91875 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.91875 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.91875 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.29184 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.29184 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.29184 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.71112 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11300 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11300 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11300 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.20005 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.20005 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.21456 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.21456 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.21456 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.21456 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.68707 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.26296 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.26296 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.26296 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.53170 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.62497 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.62497 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.62497 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.62497 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.74995 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.59037 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.59037 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.59037 eV 4 --> B_2 D_4 S_4 + e( 80 - 83) = 39.34911 eV 4 --> 2 A_2 D_2 S_2 + e( 80 - 83) = 39.34911 eV 4 --> B_1 D_3 S_3 + e( 80 - 83) = 39.34911 eV 4 --> B_2 D_4 S_4 + e( 84 - 87) = 39.47603 eV 4 --> 2 A_1 D_1 S_1 + e( 84 - 87) = 39.47603 eV 4 --> B_1 D_3 S_3 + e( 84 - 87) = 39.47603 eV 4 --> B_2 D_4 S_4 + e( 88 - 88) = 39.55843 eV 1 --> A_1 D_1 S_1 + e( 89 - 89) = 40.23345 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.01672 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.01672 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 41.62738 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.87467 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.87467 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.87467 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.87467 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 45.96376 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 45.96376 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.76060 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.76060 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.76060 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.81858 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.81858 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.81858 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.27080 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 51.15456 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.01233 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.01233 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.01233 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.01233 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 52.71285 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.40135 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.40135 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.40135 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.67822 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.67822 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.69751 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 61.39062 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 61.47872 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 61.47872 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 61.75063 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.75063 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.75063 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.75063 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.66866 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.66866 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.66866 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.66866 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.03482 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.57430 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.57430 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.57430 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.57430 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 64.19623 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 64.19623 eV 2 --> B_2 D_4 S_4 + e(139 -139) = 66.39195 eV 1 --> A_1 D_1 S_1 + e(140 -143) = 66.52416 eV 4 --> 2 A_1 D_1 S_1 + e(140 -143) = 66.52416 eV 4 --> B_1 D_3 S_3 + e(140 -143) = 66.52416 eV 4 --> B_2 D_4 S_4 + e(144 -147) = 66.65956 eV 4 --> A_1 D_1 S_1 + e(144 -147) = 66.65956 eV 4 --> A_2 D_2 S_2 + e(144 -147) = 66.65956 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.65956 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.79362 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.79362 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.79362 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.13464 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.87134 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.87134 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.87134 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61854 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61854 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61854 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.05000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.09060 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.39813 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.39813 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.39813 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.18758 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.09381 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.09381 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.09381 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.61725 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.61725 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.61725 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.61725 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.41453 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 7.02277 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 7.02277 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 7.02277 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 7.02277 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.09720 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.09720 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.50166 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.50166 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.50166 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57904 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57904 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57904 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.29525 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.29525 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.33595 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.97659 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.29479 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.29479 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.29479 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.29479 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.47508 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.00071 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.13760 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.13760 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90430 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90430 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90430 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.93808 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.93808 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.93808 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.32074 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.32074 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.32074 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.72171 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11233 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11233 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11233 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.15774 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.15774 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.18978 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.18978 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.18978 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.18978 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.71024 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.21945 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.21945 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.21945 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.46053 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.59296 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.59296 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.59296 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.59296 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.79623 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.61049 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.61049 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.61049 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 39.09392 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 39.24733 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 39.24733 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 39.24733 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.52570 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.52570 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.52570 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.24971 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.04689 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.04689 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.05672 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.81495 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.81495 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.81495 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.81495 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.01178 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.01178 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.82074 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.82074 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.82074 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 47.94851 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 47.94851 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 47.94851 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.38542 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.78114 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.12364 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.12364 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.12364 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.12364 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.11856 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.34792 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.34792 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.34792 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 60.63502 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 60.63502 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 60.67852 eV 1 --> A_1 D_1 S_1 + e(121 -121) = 60.87549 eV 1 --> A_1 D_1 S_1 + e(122 -123) = 60.92124 eV 2 --> B_1 D_3 S_3 + e(122 -123) = 60.92124 eV 2 --> B_2 D_4 S_4 + e(124 -127) = 61.45921 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.45921 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.45921 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.45921 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.75850 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.75850 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.75850 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.75850 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.19710 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 63.77579 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 63.77579 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 63.77579 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.77579 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 64.78828 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 64.78828 eV 2 --> B_2 D_4 S_4 + e(139 -142) = 66.20498 eV 4 --> 2 A_1 D_1 S_1 + e(139 -142) = 66.20498 eV 4 --> B_1 D_3 S_3 + e(139 -142) = 66.20498 eV 4 --> B_2 D_4 S_4 + e(143 -143) = 66.49411 eV 1 --> A_1 D_1 S_1 + e(144 -147) = 66.73329 eV 4 --> A_1 D_1 S_1 + e(144 -147) = 66.73329 eV 4 --> A_2 D_2 S_2 + e(144 -147) = 66.73329 eV 4 --> B_1 D_3 S_3 + e(144 -147) = 66.73329 eV 4 --> B_2 D_4 S_4 + e(148 -151) = 66.76945 eV 4 --> 2 A_2 D_2 S_2 + e(148 -151) = 66.76945 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.76945 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.45827 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.85936 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.85936 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.85936 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61977 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61977 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61977 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.06667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.07263 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.44261 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.44261 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.44261 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.44540 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.17041 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.17041 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.17041 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.62873 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.62873 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.62873 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.62873 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.68944 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.98324 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.98324 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.98324 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.98324 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.11479 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.11479 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.43809 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.43809 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.43809 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57524 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57524 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57524 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.22188 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.22188 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.29699 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.91429 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.36853 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.36853 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.36853 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.36853 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.57916 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.98629 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.22661 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.22661 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.90063 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.90063 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.90063 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.96461 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.96461 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.96461 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.36296 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.36296 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.36296 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.73583 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.11023 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.11023 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.11023 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.09903 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.09903 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.15482 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.15482 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.15482 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.15482 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.74252 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.15718 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.15718 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.15718 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.38504 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.54893 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.54893 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.54893 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.54893 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.83704 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.63637 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.63637 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.63637 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 38.62145 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 39.11028 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 39.11028 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 39.11028 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.59633 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.59633 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.59633 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.27249 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.08915 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.08915 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.47964 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.73614 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.73614 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.73614 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.73614 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.07815 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.07815 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 47.90413 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 47.90413 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 47.90413 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.12450 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.12450 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.12450 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.54834 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.41420 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.27416 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.27416 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.27416 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.27416 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.53072 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.27162 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.27162 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.27162 eV 4 --> B_2 D_4 S_4 + e(118 -118) = 60.35037 eV 1 --> A_1 D_1 S_1 + e(119 -120) = 60.35345 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 60.35345 eV 2 --> B_2 D_4 S_4 + e(121 -122) = 60.57465 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.57465 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.65224 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 61.16608 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 61.16608 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 61.16608 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 61.16608 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.80761 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.80761 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.80761 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.80761 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.21866 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.01445 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.01445 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.01445 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.01445 eV 4 --> B_2 D_4 S_4 + e(137 -138) = 65.40464 eV 2 --> B_1 D_3 S_3 + e(137 -138) = 65.40464 eV 2 --> B_2 D_4 S_4 + e(139 -142) = 65.81412 eV 4 --> 2 A_1 D_1 S_1 + e(139 -142) = 65.81412 eV 4 --> B_1 D_3 S_3 + e(139 -142) = 65.81412 eV 4 --> B_2 D_4 S_4 + e(143 -146) = 66.73638 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 66.73638 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 66.73638 eV 4 --> B_2 D_4 S_4 + e(147 -147) = 66.75423 eV 1 --> A_1 D_1 S_1 + e(148 -151) = 66.84162 eV 4 --> A_1 D_1 S_1 + e(148 -151) = 66.84162 eV 4 --> A_2 D_2 S_2 + e(148 -151) = 66.84162 eV 4 --> B_1 D_3 S_3 + e(148 -151) = 66.84162 eV 4 --> B_2 D_4 S_4 + e(152 -152) = 67.80281 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.84071 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.84071 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.84071 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61921 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61921 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61921 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.08333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.04953 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.49603 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.49603 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.49603 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.70027 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.26428 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.26428 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.26428 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.64339 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.64339 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.64339 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.64339 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 1.96483 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.93343 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.93343 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.93343 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.93343 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.13572 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.13572 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.35729 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.35729 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.35729 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.57003 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.57003 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.57003 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.13069 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.13069 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.24005 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.85626 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.46235 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.46235 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.46235 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.46235 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.68962 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.96794 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.33768 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.33768 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.89236 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.89236 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.89236 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 21.99622 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 21.99622 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 21.99622 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.41884 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.41884 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.41884 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.75239 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.10604 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.10604 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.10604 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 30.02401 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 30.02401 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.10939 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.10939 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.10939 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.10939 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.78374 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 35.07644 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 35.07644 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 35.07644 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.30154 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.49356 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.49356 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.49356 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.49356 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.86523 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 37.66619 eV 4 --> 2 A_1 D_1 S_1 + e( 76 - 79) = 37.66619 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 37.66619 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 38.14968 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.94045 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.94045 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.94045 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.68633 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.68633 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.68633 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.30177 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.14341 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.14341 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 42.88311 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.64211 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.64211 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.64211 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.64211 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.16011 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.16011 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.00991 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.00991 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.00991 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.34182 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.34182 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.34182 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 48.76134 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 50.05371 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.45946 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.45946 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.45946 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.45946 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 53.94933 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.17140 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.17140 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.17140 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 59.78613 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 59.78613 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 59.82066 eV 1 --> A_1 D_1 S_1 + e(121 -122) = 60.49723 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.49723 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.61895 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 60.87593 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 60.87593 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 60.87593 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 60.87593 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.83407 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.83407 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.83407 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.83407 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 63.12664 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.26308 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.26308 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.26308 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.26308 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.37682 eV 4 --> 2 A_1 D_1 S_1 + e(137 -140) = 65.37682 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.37682 eV 4 --> B_2 D_4 S_4 + e(141 -142) = 66.03334 eV 2 --> B_1 D_3 S_3 + e(141 -142) = 66.03334 eV 2 --> B_2 D_4 S_4 + e(143 -146) = 66.69422 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 66.69422 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 66.69422 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 66.98874 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 66.98874 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 66.98874 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 66.98874 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 67.14505 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.15852 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.81521 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.81521 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.81521 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.61145 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.61145 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.61145 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.10000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.02131 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.55619 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.55619 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.55619 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -0.95198 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.37381 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.37381 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.37381 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.66086 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.66086 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.66086 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.66086 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.24312 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.87332 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.87332 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.87332 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.87332 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.16329 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.16329 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.26006 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.26006 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.26006 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.56380 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.56380 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.56380 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 13.02503 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 13.02503 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.17421 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.80479 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.57506 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.57506 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.57506 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.57506 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.80675 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.94580 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.46889 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.46889 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.87993 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.87993 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.87993 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.03442 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.03442 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.03442 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.48878 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.48878 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.48878 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.77057 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.09961 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.09961 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.09961 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.93401 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.93401 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 30.05299 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 30.05299 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 30.05299 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 30.05299 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.83371 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.98312 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.98312 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.98312 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.21803 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.42491 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.42491 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.42491 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.42491 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.89438 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 37.68399 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.69908 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.69908 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.69908 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.74476 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.74476 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.74476 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.79673 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.79673 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.79673 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.33755 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.20995 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.20995 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.26352 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.53592 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.53592 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.53592 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.53592 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.26059 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.26059 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.13717 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.13717 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.13717 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.59536 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.59536 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.59536 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 49.02583 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 49.69970 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.67471 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.67471 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.67471 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.67471 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 54.37439 eV 1 --> A_2 D_2 S_2 + e(114 -117) = 59.04593 eV 4 --> 2 A_1 D_1 S_1 + e(114 -117) = 59.04593 eV 4 --> B_1 D_3 S_3 + e(114 -117) = 59.04593 eV 4 --> B_2 D_4 S_4 + e(118 -119) = 59.22530 eV 2 --> B_1 D_3 S_3 + e(118 -119) = 59.22530 eV 2 --> B_2 D_4 S_4 + e(120 -120) = 59.29215 eV 1 --> A_1 D_1 S_1 + e(121 -122) = 60.40291 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.40291 eV 2 --> B_2 D_4 S_4 + e(123 -123) = 60.57902 eV 1 --> A_1 D_1 S_1 + e(124 -127) = 60.59153 eV 4 --> A_1 D_1 S_1 + e(124 -127) = 60.59153 eV 4 --> A_2 D_2 S_2 + e(124 -127) = 60.59153 eV 4 --> B_1 D_3 S_3 + e(124 -127) = 60.59153 eV 4 --> B_2 D_4 S_4 + e(128 -131) = 62.84732 eV 4 --> A_1 D_1 S_1 + e(128 -131) = 62.84732 eV 4 --> A_2 D_2 S_2 + e(128 -131) = 62.84732 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 62.84732 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 62.95977 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 64.50403 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 64.50403 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 64.50403 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.50403 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.91188 eV 4 --> 2 A_1 D_1 S_1 + e(137 -140) = 64.91188 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.91188 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.64441 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.64441 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.64441 eV 4 --> B_2 D_4 S_4 + e(145 -146) = 66.67118 eV 2 --> B_1 D_3 S_3 + e(145 -146) = 66.67118 eV 2 --> B_2 D_4 S_4 + e(147 -150) = 67.17844 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 67.17844 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 67.17844 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 67.17844 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 67.62974 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.52234 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.78308 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.78308 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.78308 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.59761 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.59761 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.59761 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.11667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.98796 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.62119 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.62119 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.62119 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.20046 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.49708 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.49708 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.49708 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.68168 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.68168 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.68168 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.68168 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.52285 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.80518 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.80518 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.80518 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.80518 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.19586 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.19586 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.14689 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.14689 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.14689 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.55658 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.55658 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.55658 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.90463 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.90463 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.09337 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.75859 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.70677 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.70677 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.70677 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.70677 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.92002 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 18.93058 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.61789 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.61789 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.86315 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.86315 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.86315 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.07889 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.07889 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.07889 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.57175 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.57175 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.57175 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.78889 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.08831 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.08831 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.08831 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.82932 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.82932 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.98554 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.98554 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.98554 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.98554 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.89217 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.87924 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.87924 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.87924 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.13074 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.34965 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.34965 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.34965 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.34965 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.91746 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 37.22754 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.73051 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.73051 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.73051 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.52814 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.52814 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.52814 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 39.92754 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 39.92754 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 39.92754 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.37985 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.28819 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.28819 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.61663 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.42316 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.42316 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.42316 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.42316 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.37644 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.37644 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.28460 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.28460 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.28460 eV 4 --> B_2 D_4 S_4 + e(103 -106) = 48.88005 eV 4 --> 2 A_2 D_2 S_2 + e(103 -106) = 48.88005 eV 4 --> B_1 D_3 S_3 + e(103 -106) = 48.88005 eV 4 --> B_2 D_4 S_4 + e(107 -107) = 49.34223 eV 1 --> A_1 D_1 S_1 + e(108 -108) = 49.35216 eV 1 --> A_2 D_2 S_2 + e(109 -112) = 52.91544 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 52.91544 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 52.91544 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 52.91544 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 54.80590 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 58.67286 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 58.67286 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 58.76659 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.89317 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.89317 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.89317 eV 4 --> B_2 D_4 S_4 + e(121 -122) = 60.29191 eV 2 --> B_1 D_3 S_3 + e(121 -122) = 60.29191 eV 2 --> B_2 D_4 S_4 + e(123 -126) = 60.31504 eV 4 --> A_1 D_1 S_1 + e(123 -126) = 60.31504 eV 4 --> A_2 D_2 S_2 + e(123 -126) = 60.31504 eV 4 --> B_1 D_3 S_3 + e(123 -126) = 60.31504 eV 4 --> B_2 D_4 S_4 + e(127 -127) = 60.53289 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.74933 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.85259 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.85259 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.85259 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.85259 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 64.43201 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 64.43201 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 64.43201 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.72970 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 64.72970 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 64.72970 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.72970 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.58762 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.58762 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.58762 eV 4 --> B_2 D_4 S_4 + e(145 -146) = 67.31523 eV 2 --> B_1 D_3 S_3 + e(145 -146) = 67.31523 eV 2 --> B_2 D_4 S_4 + e(147 -150) = 67.41333 eV 4 --> A_1 D_1 S_1 + e(147 -150) = 67.41333 eV 4 --> A_2 D_2 S_2 + e(147 -150) = 67.41333 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 67.41333 eV 4 --> B_2 D_4 S_4 + e(151 -151) = 68.17694 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 68.88762 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.74415 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.74415 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.74415 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.57569 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.57569 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.57569 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.13333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.94949 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.68933 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.68933 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.68933 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.44560 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.63236 eV 4 --> 2 A_1 D_1 S_1 + e( 7 - 10) = 0.63236 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.63236 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.70543 eV 4 --> A_1 D_1 S_1 + e( 11 - 14) = 0.70543 eV 4 --> A_2 D_2 S_2 + e( 11 - 14) = 0.70543 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.70543 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 2.80385 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.72917 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.72917 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.72917 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.72917 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.23343 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.23343 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 10.01940 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 10.01940 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 10.01940 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.54855 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.54855 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.54855 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.77630 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.77630 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 13.00424 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.71754 eV 1 --> A_1 D_1 S_1 + e( 34 - 37) = 18.85614 eV 4 --> A_1 D_1 S_1 + e( 34 - 37) = 18.85614 eV 4 --> A_2 D_2 S_2 + e( 34 - 37) = 18.85614 eV 4 --> B_1 D_3 S_3 + e( 34 - 37) = 18.85614 eV 4 --> B_2 D_4 S_4 + e( 38 - 38) = 18.89078 eV 1 --> A_1 D_1 S_1 + e( 39 - 39) = 19.06122 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.78344 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.78344 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.84296 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.84296 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.84296 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.12935 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.12935 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.12935 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.66799 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.66799 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.66799 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.80607 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.07511 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.07511 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.07511 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.71064 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.71064 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.90644 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.90644 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.90644 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.90644 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 32.95884 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.76778 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.76778 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.76778 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 36.03982 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.26618 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.26618 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.26618 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.26618 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.78363 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 36.93425 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.76564 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.76564 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.76564 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.29525 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.29525 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.29525 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.07894 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.07894 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.07894 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.42865 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.37927 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.37927 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 43.94269 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.30630 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.30630 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.30630 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.30630 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.50620 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.50620 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.45127 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.45127 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.45127 eV 4 --> B_2 D_4 S_4 + e(103 -103) = 49.01109 eV 1 --> A_2 D_2 S_2 + e(104 -107) = 49.19113 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.19113 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.19113 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 49.70974 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.17712 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.17712 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.17712 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.17712 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 55.24384 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 58.13066 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 58.13066 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 58.24585 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.71199 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.71199 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.71199 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 60.04770 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 60.04770 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 60.04770 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 60.04770 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 60.16448 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 60.16448 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.48106 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.51580 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.85131 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.85131 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.85131 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.85131 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 63.94773 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 63.94773 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.94773 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 64.93607 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 64.93607 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 64.93607 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.93607 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.52495 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.52495 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.52495 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 67.69292 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 67.69292 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 67.69292 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 67.69292 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 67.96400 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 67.96400 eV 2 --> B_2 D_4 S_4 + e(151 -151) = 68.76660 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 69.24935 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.69881 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.69881 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.69881 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.54397 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.54397 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.54397 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.15000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.90585 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.75923 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.75923 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.75923 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.68731 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.73198 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.73198 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.73198 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.73198 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.77822 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 0.77822 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.77822 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.08592 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.64624 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.64624 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.64624 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.64624 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.27596 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.27596 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.87821 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.87821 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.87821 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.53975 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.53975 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.53975 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.63513 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.63513 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.90305 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.68151 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.86039 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.02223 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.02223 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.02223 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.02223 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.19876 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 19.96241 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 19.96241 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.81964 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.81964 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.81964 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.18540 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.18540 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.18540 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.77601 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.77601 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.77601 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.81985 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.05728 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.05728 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.05728 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.57877 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.57877 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.81523 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.81523 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.81523 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.81523 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.03347 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.65057 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.65057 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.65057 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.94545 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 36.17586 eV 4 --> A_1 D_1 S_1 + e( 71 - 74) = 36.17586 eV 4 --> A_2 D_2 S_2 + e( 71 - 74) = 36.17586 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 36.17586 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 36.35468 eV 1 --> A_1 D_1 S_1 + e( 76 - 76) = 36.94459 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.80057 eV 4 --> 2 A_1 D_1 S_1 + e( 77 - 80) = 37.80057 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.80057 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 38.05026 eV 4 --> 2 A_2 D_2 S_2 + e( 81 - 84) = 38.05026 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.05026 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.25076 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.25076 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.25076 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.48395 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.48148 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.48148 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.24184 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.18819 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.18819 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.18819 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.18819 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.64820 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.64820 eV 2 --> B_2 D_4 S_4 + e( 99 -102) = 48.63567 eV 4 --> 2 A_1 D_1 S_1 + e( 99 -102) = 48.63567 eV 4 --> B_1 D_3 S_3 + e( 99 -102) = 48.63567 eV 4 --> B_2 D_4 S_4 + e(103 -103) = 48.67650 eV 1 --> A_2 D_2 S_2 + e(104 -107) = 49.52419 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.52419 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.52419 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 50.12627 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.45562 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.45562 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.45562 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.45562 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 55.68823 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 57.60031 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 57.60031 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 57.73125 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.50018 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.50018 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.50018 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.79054 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.79054 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.79054 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.79054 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 60.02206 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 60.02206 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.43150 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.27184 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.84411 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.84411 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.84411 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.84411 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 63.46593 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 63.46593 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 63.46593 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.12396 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.12396 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.12396 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.12396 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.45702 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.45702 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.45702 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.01406 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.01406 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.01406 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.01406 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 68.61633 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 68.61633 eV 2 --> B_2 D_4 S_4 + e(151 -151) = 69.38648 eV 1 --> A_1 D_1 S_1 + e(152 -152) = 69.60227 eV 1 --> A_1 D_1 S_1 + e(153 -156) = 69.64706 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.64706 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.64706 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.50087 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.50087 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.50087 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.16667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.85717 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.82980 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.82980 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.82980 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -1.92547 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.76090 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.76090 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.76090 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.76090 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 0.93341 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 0.93341 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 0.93341 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.36886 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.55672 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.55672 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.55672 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.55672 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.32345 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.32345 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.72351 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.72351 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.72351 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.53031 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.53031 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.53031 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.48556 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.48556 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.78903 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.65041 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.82481 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.20348 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.20348 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.20348 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.20348 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.34332 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.15343 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.15343 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.79370 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.79370 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.79370 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.24659 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.24659 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.24659 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 22.89462 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 22.89462 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 22.89462 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82843 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.03369 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.03369 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.03369 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.43448 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.43448 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.71110 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.71110 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.71110 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.71110 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.11560 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.52963 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.52963 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.52963 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.84776 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.94340 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 36.07757 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 36.07757 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 36.07757 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 36.07757 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94828 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.79691 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.79691 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.79691 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.83465 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.83465 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.83465 eV 4 --> B_2 D_4 S_4 + e( 85 - 88) = 40.44268 eV 4 --> 2 A_1 D_1 S_1 + e( 85 - 88) = 40.44268 eV 4 --> B_1 D_3 S_3 + e( 85 - 88) = 40.44268 eV 4 --> B_2 D_4 S_4 + e( 89 - 89) = 40.54576 eV 1 --> A_2 D_2 S_2 + e( 90 - 91) = 41.59538 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.59538 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.51615 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 45.07007 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 45.07007 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 45.07007 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.07007 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.80045 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.80045 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.34838 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 48.83624 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 48.83624 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 48.83624 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 49.87527 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 49.87527 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 49.87527 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 50.58811 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 53.74699 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 53.74699 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 53.74699 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 53.74699 eV 4 --> B_2 D_4 S_4 + e(113 -113) = 56.13905 eV 1 --> A_2 D_2 S_2 + e(114 -115) = 57.08347 eV 2 --> B_1 D_3 S_3 + e(114 -115) = 57.08347 eV 2 --> B_2 D_4 S_4 + e(116 -116) = 57.22379 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 58.25610 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 58.25610 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 58.25610 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.54434 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.54434 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.54434 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.54434 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.86270 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.86270 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.36971 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 62.02530 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.83096 eV 4 --> A_1 D_1 S_1 + e(129 -132) = 62.83096 eV 4 --> A_2 D_2 S_2 + e(129 -132) = 62.83096 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.83096 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.99114 eV 4 --> 2 A_1 D_1 S_1 + e(133 -136) = 62.99114 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.99114 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.29563 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.29563 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.29563 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.29563 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.38454 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.38454 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.38454 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.37135 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.37135 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.37135 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.37135 eV 4 --> B_2 D_4 S_4 + e(149 -150) = 69.27126 eV 2 --> B_1 D_3 S_3 + e(149 -150) = 69.27126 eV 2 --> B_2 D_4 S_4 + e(151 -154) = 69.58920 eV 4 --> 2 A_1 D_1 S_1 + e(151 -154) = 69.58920 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.58920 eV 4 --> B_2 D_4 S_4 + e(155 -155) = 69.94053 eV 1 --> A_1 D_1 S_1 + e(156 -156) = 70.02904 eV 1 --> A_1 D_1 S_1 + e(157 -160) = 70.44527 eV 4 --> 2 A_2 D_2 S_2 + e(157 -160) = 70.44527 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.44527 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.18333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.80338 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.89996 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.89996 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.89996 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.16001 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.79260 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.79260 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.79260 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.79260 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.09695 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.09695 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.09695 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.65246 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.46295 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.46295 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.46295 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.46295 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.37587 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.37587 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.55902 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.55902 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.55902 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.52032 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.52032 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.52032 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.32966 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.32966 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.66479 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.62409 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.78644 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.39997 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.39997 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.39997 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.39997 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.49496 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.35503 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.35503 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.76591 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.76591 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.76591 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.31244 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.31244 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.31244 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.02317 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.02317 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.02317 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82948 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 29.00399 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 29.00399 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 29.00399 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.27861 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.27861 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.59432 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.59432 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.59432 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.59432 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.20490 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.40694 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.40694 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.40694 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.55253 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.74693 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.97798 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.97798 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.97798 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.97798 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94516 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.53849 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.53849 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.53849 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.86752 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.86752 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.86752 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.61408 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 40.65503 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 40.65503 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 40.65503 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 41.72107 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.72107 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.76941 eV 1 --> A_1 D_1 S_1 + e( 93 - 96) = 44.95593 eV 4 --> A_1 D_1 S_1 + e( 93 - 96) = 44.95593 eV 4 --> A_2 D_2 S_2 + e( 93 - 96) = 44.95593 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 44.95593 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.96064 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.96064 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.02674 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.05171 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.05171 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.05171 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 50.24079 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 50.24079 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 50.24079 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 51.09119 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.04801 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.04801 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.04801 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.04801 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 56.58195 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 56.58195 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 56.59631 eV 1 --> A_2 D_2 S_2 + e(116 -116) = 56.72423 eV 1 --> A_1 D_1 S_1 + e(117 -120) = 57.97892 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 57.97892 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 57.97892 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.31009 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.31009 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.31009 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.31009 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.68802 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.68802 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.30404 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.78126 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.53123 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 62.53123 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.53123 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.81168 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.81168 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.81168 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.81168 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.45843 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.45843 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.45843 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.45843 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.30811 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.30811 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.30811 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.75839 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 68.75839 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 68.75839 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.75839 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.52585 eV 4 --> 2 A_1 D_1 S_1 + e(149 -152) = 69.52585 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.52585 eV 4 --> B_2 D_4 S_4 + e(153 -154) = 69.92783 eV 2 --> B_1 D_3 S_3 + e(153 -154) = 69.92783 eV 2 --> B_2 D_4 S_4 + e(155 -155) = 70.25728 eV 1 --> A_1 D_1 S_1 + e(156 -159) = 70.37651 eV 4 --> 2 A_2 D_2 S_2 + e(156 -159) = 70.37651 eV 4 --> B_1 D_3 S_3 + e(156 -159) = 70.37651 eV 4 --> B_2 D_4 S_4 + e(160 -160) = 70.68952 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.20000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.74483 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -2.96904 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -2.96904 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -2.96904 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.39022 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.82659 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.82659 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.82659 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.82659 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.26784 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.26784 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.26784 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 3.93686 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.36529 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.36529 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.36529 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.36529 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.43325 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.43325 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.38256 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.38256 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.38256 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.50829 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.50829 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.50829 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.16874 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.16874 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.53072 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.60280 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.74171 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 19.61017 eV 4 --> A_1 D_1 S_1 + e( 35 - 38) = 19.61017 eV 4 --> A_2 D_2 S_2 + e( 35 - 38) = 19.61017 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 19.61017 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 19.65452 eV 1 --> A_1 D_1 S_1 + e( 40 - 41) = 20.56553 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.56553 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.73665 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.73665 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.73665 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.38232 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.38232 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.38232 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.15997 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.15997 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.15997 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.82052 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 28.96688 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 28.96688 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 28.96688 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 29.11197 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 29.11197 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.46418 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.46418 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.46418 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.46418 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.29850 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.28417 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.28417 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.28417 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 35.18476 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.64831 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.87604 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.87604 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.87604 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.87604 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.94063 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.27756 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.27756 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.27756 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.89884 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.89884 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.89884 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.68890 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 40.88675 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 40.88675 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 40.88675 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 41.85845 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 41.85845 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.84609 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.84609 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.84609 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.84609 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.00543 eV 1 --> A_1 D_1 S_1 + e( 97 - 98) = 47.12613 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.12613 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.71158 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.28002 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.28002 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.28002 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 50.61751 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 50.61751 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 50.61751 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 51.63097 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.35527 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.35527 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.35527 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.35527 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 56.09792 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 56.09792 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 56.23337 eV 1 --> A_1 D_1 S_1 + e(116 -116) = 57.06000 eV 1 --> A_2 D_2 S_2 + e(117 -120) = 57.66831 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 57.66831 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 57.66831 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 59.08845 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 59.08845 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 59.08845 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 59.08845 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.49745 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.49745 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.22053 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.54306 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 62.08555 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 62.08555 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 62.08555 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.78582 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.78582 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.78582 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.78582 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.61596 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.61596 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.61596 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.61596 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.22544 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.22544 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.22544 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.16823 eV 4 --> A_1 D_1 S_1 + e(145 -148) = 69.16823 eV 4 --> A_2 D_2 S_2 + e(145 -148) = 69.16823 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.16823 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.45761 eV 4 --> 2 A_1 D_1 S_1 + e(149 -152) = 69.45761 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.45761 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.29422 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.29422 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.29422 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.54624 eV 1 --> A_1 D_1 S_1 + e(158 -159) = 70.58513 eV 2 --> B_1 D_3 S_3 + e(158 -159) = 70.58513 eV 2 --> B_2 D_4 S_4 + e(160 -160) = 70.83743 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.21667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.68089 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.03637 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.03637 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.03637 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.61727 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.86279 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.86279 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.86279 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.86279 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.44561 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.44561 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.44561 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.22117 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.26525 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.26525 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.26525 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.26525 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.49546 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.49546 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.19705 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.19705 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.19705 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.49853 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.49853 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.49853 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 12.00408 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 12.00408 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.38728 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.58574 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.69852 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 19.82057 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 19.83325 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 19.83325 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 19.83325 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 19.83325 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 20.78427 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 20.78427 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.70654 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.70654 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.70654 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.45585 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.45585 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.45585 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.30513 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.30513 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.30513 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.79892 eV 1 --> A_1 D_1 S_1 + e( 55 - 58) = 28.92381 eV 4 --> 2 A_1 D_1 S_1 + e( 55 - 58) = 28.92381 eV 4 --> B_1 D_3 S_3 + e( 55 - 58) = 28.92381 eV 4 --> B_2 D_4 S_4 + e( 59 - 60) = 28.93535 eV 2 --> B_1 D_3 S_3 + e( 59 - 60) = 28.93535 eV 2 --> B_2 D_4 S_4 + e( 61 - 64) = 29.32348 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.32348 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.32348 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.32348 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.40049 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.16316 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.16316 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.16316 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.84276 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.54140 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.77447 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.77447 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.77447 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.77447 eV 4 --> B_2 D_4 S_4 + e( 76 - 76) = 36.92333 eV 1 --> A_1 D_1 S_1 + e( 77 - 80) = 37.01748 eV 4 --> 2 A_2 D_2 S_2 + e( 77 - 80) = 37.01748 eV 4 --> B_1 D_3 S_3 + e( 77 - 80) = 37.01748 eV 4 --> B_2 D_4 S_4 + e( 81 - 84) = 37.92908 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.92908 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.92908 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.77023 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.13770 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.13770 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.13770 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.00745 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.00745 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.74189 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.74189 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.74189 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.74189 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.22807 eV 1 --> A_1 D_1 S_1 + e( 97 - 98) = 47.29353 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.29353 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.40289 eV 1 --> A_2 D_2 S_2 + e(100 -103) = 49.51950 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.51950 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.51950 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.00245 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.00245 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.00245 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 52.20299 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.66669 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.66669 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.66669 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.66669 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 55.63397 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 55.63397 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 55.75127 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 57.32638 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 57.32638 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 57.32638 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 57.53011 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.88031 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.88031 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.88031 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.88031 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.29375 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.29375 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.14932 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.31307 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 61.65734 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 61.65734 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 61.65734 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.75320 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.75320 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.75320 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.75320 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.77372 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.77372 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.77372 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.77372 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.14431 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.14431 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.14431 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.38625 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.38625 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.38625 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.59390 eV 4 --> A_1 D_1 S_1 + e(149 -152) = 69.59390 eV 4 --> A_2 D_2 S_2 + e(149 -152) = 69.59390 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.59390 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.19917 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.19917 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.19917 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.72107 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.72107 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.72107 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.23333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.61187 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.10147 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.10147 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.10147 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -2.84043 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.90064 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.90064 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.90064 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.90064 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.62933 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.62933 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.62933 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.50550 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.16280 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.16280 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.16280 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.16280 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.56253 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.56253 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 9.00242 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 9.00242 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 9.00242 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.48756 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.48756 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.48756 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.83668 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.83668 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.23486 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.57312 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.65332 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 19.99391 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.06783 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.06783 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.06783 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.06783 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.00989 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.00989 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.67520 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.67520 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.67520 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.53219 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.53219 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.53219 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.45721 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.45721 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.45721 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.76202 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.74953 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.74953 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.87039 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.87039 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.87039 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 29.16576 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 29.16576 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 29.16576 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 29.16576 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.50830 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 34.04464 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 34.04464 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 34.04464 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.52914 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.43184 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.67231 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.67231 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.67231 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.67231 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.75983 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.75983 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.75983 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.89885 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 37.95548 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.95548 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.95548 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.85806 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.40705 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.40705 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.40705 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.16796 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.16796 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.64339 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.64339 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.64339 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.64339 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.44097 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 47.10069 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.45901 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.45901 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 49.76775 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.76775 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.76775 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.39281 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.39281 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.39281 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 52.80308 eV 1 --> A_1 D_1 S_1 + e(109 -112) = 54.97699 eV 4 --> A_1 D_1 S_1 + e(109 -112) = 54.97699 eV 4 --> A_2 D_2 S_2 + e(109 -112) = 54.97699 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.97699 eV 4 --> B_2 D_4 S_4 + e(113 -114) = 55.19335 eV 2 --> B_1 D_3 S_3 + e(113 -114) = 55.19335 eV 2 --> B_2 D_4 S_4 + e(115 -115) = 55.27857 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.95391 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.95391 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.95391 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 58.00664 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.68665 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.68665 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.68665 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.68665 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 59.07647 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 59.07647 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.07643 eV 1 --> A_1 D_1 S_1 + e(128 -128) = 61.09294 eV 1 --> A_1 D_1 S_1 + e(129 -132) = 61.24612 eV 4 --> 2 A_1 D_1 S_1 + e(129 -132) = 61.24612 eV 4 --> B_1 D_3 S_3 + e(129 -132) = 61.24612 eV 4 --> B_2 D_4 S_4 + e(133 -136) = 62.71308 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.71308 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.71308 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.71308 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.93307 eV 4 --> A_1 D_1 S_1 + e(137 -140) = 65.93307 eV 4 --> A_2 D_2 S_2 + e(137 -140) = 65.93307 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.93307 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.05862 eV 4 --> 2 A_2 D_2 S_2 + e(141 -144) = 66.05862 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.05862 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.31273 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.31273 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.31273 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 70.02760 eV 4 --> A_1 D_1 S_1 + e(149 -152) = 70.02760 eV 4 --> A_2 D_2 S_2 + e(149 -152) = 70.02760 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 70.02760 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.09159 eV 4 --> 2 A_2 D_2 S_2 + e(153 -156) = 70.09159 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.09159 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.60742 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.60742 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.60742 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.25000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.53779 eV 1 --> A_1 D_1 S_1 + e( 2 - 5) = -3.16391 eV 4 --> 2 A_1 D_1 S_1 + e( 2 - 5) = -3.16391 eV 4 --> B_1 D_3 S_3 + e( 2 - 5) = -3.16391 eV 4 --> B_2 D_4 S_4 + e( 6 - 6) = -3.05962 eV 1 --> A_1 D_1 S_1 + e( 7 - 10) = 0.94000 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.94000 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.94000 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.94000 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 1.81936 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 1.81936 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 1.81936 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 4.78963 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 6.05992 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 6.05992 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 6.05992 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 6.05992 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.63442 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.63442 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.80023 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.80023 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.80023 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.47661 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.47661 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.47661 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.66922 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.66922 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 12.07451 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56483 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.60638 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.17459 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.31318 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.31318 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.31318 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.31318 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.24245 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.24245 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.64528 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.64528 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.64528 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.61091 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.61091 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.61091 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.61592 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.61592 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.61592 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.70740 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.55527 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.55527 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.80794 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.80794 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.80794 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.99576 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 28.99576 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 28.99576 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.99576 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.62144 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.93229 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.93229 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.93229 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.24635 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.31983 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.57217 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.57217 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.57217 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.57217 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.50700 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.50700 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.50700 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.86713 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 37.98174 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 37.98174 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 37.98174 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 40.95241 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 41.69565 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 41.69565 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 41.69565 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.34045 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.34045 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.55143 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.55143 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.55143 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.55143 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.64746 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.80497 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.61783 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.61783 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.02310 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.02310 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.02310 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 51.78605 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 51.78605 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 51.78605 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.42759 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 54.78013 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 54.78013 eV 2 --> B_2 D_4 S_4 + e(111 -111) = 54.81560 eV 1 --> A_1 D_1 S_1 + e(112 -115) = 55.28448 eV 4 --> A_1 D_1 S_1 + e(112 -115) = 55.28448 eV 4 --> A_2 D_2 S_2 + e(112 -115) = 55.28448 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.28448 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 56.55650 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.55650 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.55650 eV 4 --> B_2 D_4 S_4 + e(120 -120) = 58.48960 eV 1 --> A_2 D_2 S_2 + e(121 -124) = 58.50890 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.50890 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.50890 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.50890 eV 4 --> B_2 D_4 S_4 + e(125 -126) = 58.84639 eV 2 --> B_1 D_3 S_3 + e(125 -126) = 58.84639 eV 2 --> B_2 D_4 S_4 + e(127 -127) = 60.00261 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.85148 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.85148 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.85148 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.88389 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.66555 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.66555 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.66555 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.66555 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.97055 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.97055 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.97055 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.09894 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.09894 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.09894 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.09894 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.24001 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.24001 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.24001 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.97317 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.97317 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.97317 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.46095 eV 4 --> A_1 D_1 S_1 + e(153 -156) = 70.46095 eV 4 --> A_2 D_2 S_2 + e(153 -156) = 70.46095 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.46095 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.50154 eV 4 --> 2 A_1 D_1 S_1 + e(157 -160) = 70.50154 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.50154 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.26667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.45897 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.27477 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.22337 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.22337 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.22337 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 0.98036 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 0.98036 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 0.98036 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 0.98036 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.01391 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.01391 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.01391 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.07333 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.95635 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.95635 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.95635 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.95635 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.71111 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.71111 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.59115 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.59115 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.59115 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.46524 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.46524 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.46524 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.49854 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.49854 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.90538 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56074 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.55630 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.36263 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.56793 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.56793 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.56793 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.56793 eV 4 --> B_2 D_4 S_4 + e( 40 - 41) = 21.47796 eV 2 --> B_1 D_3 S_3 + e( 40 - 41) = 21.47796 eV 2 --> B_2 D_4 S_4 + e( 42 - 45) = 21.61455 eV 4 --> 2 A_1 D_1 S_1 + e( 42 - 45) = 21.61455 eV 4 --> B_1 D_3 S_3 + e( 42 - 45) = 21.61455 eV 4 --> B_2 D_4 S_4 + e( 46 - 49) = 22.69046 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.69046 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.69046 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.77903 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.77903 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.77903 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.63265 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.35329 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.35329 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.73445 eV 4 --> 2 A_1 D_1 S_1 + e( 57 - 60) = 28.73445 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.73445 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.80928 eV 4 --> A_1 D_1 S_1 + e( 61 - 64) = 28.80928 eV 4 --> A_2 D_2 S_2 + e( 61 - 64) = 28.80928 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.80928 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.73717 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.82299 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.82299 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.82299 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 33.99632 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.20555 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.47524 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.47524 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.47524 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.47524 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.26055 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.26055 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.26055 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.82811 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.00342 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.00342 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.00342 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.05325 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.00070 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.00070 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.00070 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.52346 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.52346 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.46610 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.46610 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.46610 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.46610 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.85016 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.51574 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.76423 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.76423 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.28136 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.28136 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.28136 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.17890 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.17890 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.17890 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 54.07322 eV 1 --> A_1 D_1 S_1 + e(109 -109) = 54.36264 eV 1 --> A_1 D_1 S_1 + e(110 -111) = 54.39938 eV 2 --> B_1 D_3 S_3 + e(110 -111) = 54.39938 eV 2 --> B_2 D_4 S_4 + e(112 -115) = 55.58340 eV 4 --> A_1 D_1 S_1 + e(112 -115) = 55.58340 eV 4 --> A_2 D_2 S_2 + e(112 -115) = 55.58340 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.58340 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 56.13953 eV 4 --> 2 A_1 D_1 S_1 + e(116 -119) = 56.13953 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.13953 eV 4 --> B_2 D_4 S_4 + e(120 -123) = 58.34900 eV 4 --> A_1 D_1 S_1 + e(120 -123) = 58.34900 eV 4 --> A_2 D_2 S_2 + e(120 -123) = 58.34900 eV 4 --> B_1 D_3 S_3 + e(120 -123) = 58.34900 eV 4 --> B_2 D_4 S_4 + e(124 -125) = 58.59979 eV 2 --> B_1 D_3 S_3 + e(124 -125) = 58.59979 eV 2 --> B_2 D_4 S_4 + e(126 -126) = 58.97896 eV 1 --> A_2 D_2 S_2 + e(127 -127) = 59.92226 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.47087 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.47087 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.47087 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.68680 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.61039 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.61039 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.61039 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.61039 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.87887 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.87887 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.87887 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.26941 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.26941 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.26941 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.26941 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.16717 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.16717 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.16717 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.84438 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.84438 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.84438 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.39959 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.39959 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.39959 eV 4 --> B_2 D_4 S_4 + e(157 -160) = 70.88351 eV 4 --> A_1 D_1 S_1 + e(157 -160) = 70.88351 eV 4 --> A_2 D_2 S_2 + e(157 -160) = 70.88351 eV 4 --> B_1 D_3 S_3 + e(157 -160) = 70.88351 eV 4 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.28333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.37480 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.48582 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.27942 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.27942 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.27942 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.02169 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.02169 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.02169 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.02169 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.21320 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.21320 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.21320 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.35638 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.85422 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.85422 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.85422 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.85422 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.79256 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.79256 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.37670 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.37670 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.37670 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.45446 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.45446 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.45446 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.32772 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.32772 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.72849 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56073 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.50672 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.55802 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 20.83154 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 20.83154 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 20.83154 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 20.83154 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.58596 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.58596 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.58596 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 21.71907 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 21.71907 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.77125 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.77125 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.77125 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 23.94686 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 23.94686 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 23.94686 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.53616 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 28.14425 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 28.14425 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.61071 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.61071 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.61071 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.61071 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.65350 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.65350 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.65350 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.72068 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.72068 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.72068 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.78061 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.85926 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 35.08924 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.38262 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.38262 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.38262 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.38262 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 36.02245 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 36.02245 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 36.02245 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.78179 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.02752 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.02752 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.02752 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.16060 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.32322 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.32322 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.32322 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.71764 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.71764 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.38762 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.38762 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.38762 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.38762 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 46.05157 eV 1 --> A_1 D_1 S_1 + e( 97 - 97) = 46.23299 eV 1 --> A_2 D_2 S_2 + e( 98 - 99) = 47.89135 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.89135 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.53931 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.53931 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.53931 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.56985 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.56985 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.56985 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.91995 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 54.05733 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 54.05733 eV 2 --> B_2 D_4 S_4 + e(111 -111) = 54.73720 eV 1 --> A_1 D_1 S_1 + e(112 -115) = 55.71084 eV 4 --> 2 A_1 D_1 S_1 + e(112 -115) = 55.71084 eV 4 --> B_1 D_3 S_3 + e(112 -115) = 55.71084 eV 4 --> B_2 D_4 S_4 + e(116 -119) = 55.87027 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 55.87027 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 55.87027 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 55.87027 eV 4 --> B_2 D_4 S_4 + e(120 -123) = 58.21019 eV 4 --> A_1 D_1 S_1 + e(120 -123) = 58.21019 eV 4 --> A_2 D_2 S_2 + e(120 -123) = 58.21019 eV 4 --> B_1 D_3 S_3 + e(120 -123) = 58.21019 eV 4 --> B_2 D_4 S_4 + e(124 -125) = 58.34644 eV 2 --> B_1 D_3 S_3 + e(124 -125) = 58.34644 eV 2 --> B_2 D_4 S_4 + e(126 -126) = 59.47474 eV 1 --> A_2 D_2 S_2 + e(127 -127) = 59.84916 eV 1 --> A_1 D_1 S_1 + e(128 -131) = 60.10330 eV 4 --> 2 A_1 D_1 S_1 + e(128 -131) = 60.10330 eV 4 --> B_1 D_3 S_3 + e(128 -131) = 60.10330 eV 4 --> B_2 D_4 S_4 + e(132 -132) = 60.50233 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.54782 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.54782 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.54782 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.54782 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.78622 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.78622 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.78622 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.45090 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.45090 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.45090 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.45090 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.09762 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.09762 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.09762 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.70829 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.70829 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.70829 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.30613 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.30613 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.30613 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 71.15169 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.28191 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.30000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.28561 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.69183 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.33226 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.33226 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.33226 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.06364 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.06364 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.06364 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.06364 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.41653 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.41653 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.41653 eV 4 --> B_2 D_4 S_4 + e( 15 - 15) = 5.63855 eV 1 --> A_1 D_1 S_1 + e( 16 - 19) = 5.75535 eV 4 --> A_1 D_1 S_1 + e( 16 - 19) = 5.75535 eV 4 --> A_2 D_2 S_2 + e( 16 - 19) = 5.75535 eV 4 --> B_1 D_3 S_3 + e( 16 - 19) = 5.75535 eV 4 --> B_2 D_4 S_4 + e( 20 - 21) = 7.87889 eV 2 --> B_1 D_3 S_3 + e( 20 - 21) = 7.87889 eV 2 --> B_2 D_4 S_4 + e( 22 - 25) = 8.15663 eV 4 --> 2 A_1 D_1 S_1 + e( 22 - 25) = 8.15663 eV 4 --> B_1 D_3 S_3 + e( 22 - 25) = 8.15663 eV 4 --> B_2 D_4 S_4 + e( 26 - 29) = 10.44395 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.44395 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.44395 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 11.15709 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 11.15709 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.54420 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.56539 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.45621 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.76074 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.10324 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 21.10324 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 21.10324 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.10324 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.55622 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.55622 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.55622 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 21.96392 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 21.96392 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.85049 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.85049 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.85049 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.11819 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.11819 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.11819 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.41689 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.92938 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.92938 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.39949 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.39949 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.39949 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.39949 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.56248 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.56248 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.56248 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.59999 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.62498 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.62498 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.62498 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 33.98513 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.97113 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.29611 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.29611 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.29611 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.29611 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.79399 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.79399 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.79399 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.73669 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.04685 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.04685 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.04685 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.27445 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 42.65993 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 42.65993 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 42.65993 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 42.92268 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 42.92268 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.31702 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.31702 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.31702 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.31702 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.95672 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.25371 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.99208 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.99208 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 50.78929 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.78929 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.78929 eV 4 --> B_2 D_4 S_4 + e(104 -107) = 52.95412 eV 4 --> 2 A_2 D_2 S_2 + e(104 -107) = 52.95412 eV 4 --> B_1 D_3 S_3 + e(104 -107) = 52.95412 eV 4 --> B_2 D_4 S_4 + e(108 -108) = 53.48773 eV 1 --> A_1 D_1 S_1 + e(109 -110) = 53.76127 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 53.76127 eV 2 --> B_2 D_4 S_4 + e(111 -114) = 55.27902 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 55.27902 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.27902 eV 4 --> B_2 D_4 S_4 + e(115 -115) = 55.41715 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.13866 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 56.13866 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 56.13866 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.13866 eV 4 --> B_2 D_4 S_4 + e(120 -121) = 58.08284 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 58.08284 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 58.09748 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.09748 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.09748 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.09748 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.74325 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.74325 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.74325 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.77752 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.97693 eV 1 --> A_2 D_2 S_2 + e(132 -132) = 60.33150 eV 1 --> A_1 D_1 S_1 + e(133 -136) = 62.47802 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.47802 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.47802 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.47802 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.69120 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.69120 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.69120 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.64427 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.64427 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.64427 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.64427 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 69.03232 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 69.03232 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 69.03232 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.56524 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.56524 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.56524 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.21594 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.21594 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.21594 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 71.02360 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.63940 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.31667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.19139 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -3.89455 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.38126 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.38126 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.38126 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.10527 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.10527 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.10527 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.10527 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.62366 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.62366 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.62366 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.65828 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.65828 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.65828 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.65828 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 5.91685 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.93322 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.93322 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.93322 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 7.96960 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 7.96960 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.43548 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.43548 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.43548 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.98716 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.98716 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.35286 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.57050 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.40628 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 20.97050 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.38113 eV 4 --> A_1 D_1 S_1 + e( 36 - 39) = 21.38113 eV 4 --> A_2 D_2 S_2 + e( 36 - 39) = 21.38113 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.38113 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.52896 eV 4 --> 2 A_1 D_1 S_1 + e( 40 - 43) = 21.52896 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.52896 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.21194 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.21194 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 22.92932 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 22.92932 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 22.92932 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.29231 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.29231 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.29231 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.27459 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.70679 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.70679 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 28.17617 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 28.17617 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 28.17617 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 28.17617 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.46294 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.46294 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.46294 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.45443 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.53695 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.53695 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.53695 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.11481 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.84733 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.21451 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.21451 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.21451 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.21451 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.57741 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.57741 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.57741 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.66668 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.06572 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.06572 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.06572 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.39480 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.01183 eV 4 --> 2 A_1 D_1 S_1 + e( 86 - 89) = 43.01183 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.01183 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 43.13836 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 43.13836 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.25200 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.25200 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.25200 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.25200 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.68694 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.45827 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.05578 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.05578 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.02194 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.02194 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.02194 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 53.06551 eV 1 --> A_1 D_1 S_1 + e(105 -108) = 53.33082 eV 4 --> 2 A_2 D_2 S_2 + e(105 -108) = 53.33082 eV 4 --> B_1 D_3 S_3 + e(105 -108) = 53.33082 eV 4 --> B_2 D_4 S_4 + e(109 -110) = 53.51902 eV 2 --> B_1 D_3 S_3 + e(109 -110) = 53.51902 eV 2 --> B_2 D_4 S_4 + e(111 -114) = 54.85924 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.85924 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.85924 eV 4 --> B_2 D_4 S_4 + e(115 -115) = 56.11100 eV 1 --> A_1 D_1 S_1 + e(116 -119) = 56.37749 eV 4 --> A_1 D_1 S_1 + e(116 -119) = 56.37749 eV 4 --> A_2 D_2 S_2 + e(116 -119) = 56.37749 eV 4 --> B_1 D_3 S_3 + e(116 -119) = 56.37749 eV 4 --> B_2 D_4 S_4 + e(120 -121) = 57.80996 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 57.80996 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 58.01845 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.01845 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.01845 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.01845 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.39178 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.39178 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.39178 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.71208 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.17063 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 60.48552 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.40137 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.40137 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.40137 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.40137 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.59703 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.59703 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.59703 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 66.84709 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 66.84709 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 66.84709 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 66.84709 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.97254 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.97254 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.97254 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.42051 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.42051 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.42051 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.13369 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.13369 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.13369 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.78605 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 71.93359 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.33333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.09209 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.09295 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.42634 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.42634 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.42634 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.14634 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.14634 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.14634 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.14634 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 2.83429 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 2.83429 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 2.83429 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.56606 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.56606 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.56606 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.56606 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.19640 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.70624 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.70624 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.70624 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.06505 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.06505 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.42609 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.42609 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.42609 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.82139 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.82139 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 11.15589 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.58186 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.35565 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 21.18761 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.50361 eV 4 --> 2 A_1 D_1 S_1 + e( 36 - 39) = 21.50361 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.50361 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.66449 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 21.66449 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 21.66449 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.66449 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.46355 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.46355 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.00645 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.00645 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.00645 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.46801 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.46801 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.46801 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 26.10985 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.48021 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.48021 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.94451 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.94451 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.94451 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.94451 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.35643 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.35643 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.35643 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.34307 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.45716 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.45716 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.45716 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.24686 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.72663 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.13981 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.13981 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.13981 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.13981 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.37365 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.37365 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.37365 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.59856 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.08303 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.08303 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.08303 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.52167 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.36570 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.36570 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 43.37719 eV 4 --> 2 A_1 D_1 S_1 + e( 88 - 91) = 43.37719 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 43.37719 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.19382 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.19382 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.19382 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.19382 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.42365 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.66679 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.07604 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.07604 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.22036 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.22036 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.22036 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 52.65476 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.33806 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.33806 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.69663 eV 4 --> 2 A_2 D_2 S_2 + e(107 -110) = 53.69663 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.69663 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.47180 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.47180 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.47180 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.57501 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.57501 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.57501 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.57501 eV 4 --> B_2 D_4 S_4 + e(119 -119) = 56.81728 eV 1 --> A_1 D_1 S_1 + e(120 -121) = 57.53392 eV 2 --> B_1 D_3 S_3 + e(120 -121) = 57.53392 eV 2 --> B_2 D_4 S_4 + e(122 -125) = 57.98449 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 57.98449 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 57.98449 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 57.98449 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 59.04556 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 59.04556 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 59.04556 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.64877 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.02599 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 61.00050 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.31856 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.31856 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.31856 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.31856 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.49903 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.49903 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.49903 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.06474 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.06474 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.06474 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.06474 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.91892 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.91892 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.91892 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.27562 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.27562 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.27562 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 70.05832 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 70.05832 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 70.05832 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.46147 eV 1 --> A_1 D_1 S_1 + e(158 -160) = 72.14276 eV 3 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.35000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.98789 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.28700 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.46766 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.46766 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.46766 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.18614 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.18614 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.18614 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.18614 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.04581 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.04581 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.04581 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.47741 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.47741 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.47741 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.47741 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.47436 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.47633 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.47633 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.47633 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.16506 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.16506 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.41677 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.41677 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.41677 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.65408 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.65408 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 10.95144 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.59679 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.30385 eV 1 --> A_1 D_1 S_1 + e( 35 - 35) = 21.41172 eV 1 --> A_1 D_1 S_1 + e( 36 - 39) = 21.47880 eV 4 --> 2 A_1 D_1 S_1 + e( 36 - 39) = 21.47880 eV 4 --> B_1 D_3 S_3 + e( 36 - 39) = 21.47880 eV 4 --> B_2 D_4 S_4 + e( 40 - 43) = 21.95108 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 21.95108 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 21.95108 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 21.95108 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.71644 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.71644 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.07928 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.07928 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.07928 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.64104 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.64104 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.64104 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.92402 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.24889 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.24889 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.69897 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.69897 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.69897 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.69897 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.23909 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.23909 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.23909 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.26422 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.38285 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.38285 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.38285 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.38091 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.60508 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.06999 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.06999 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.06999 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.06999 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.18378 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.18378 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.18378 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.52352 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.09678 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.09678 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.09678 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.65502 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.60181 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.60181 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 43.75387 eV 4 --> 2 A_1 D_1 S_1 + e( 88 - 91) = 43.75387 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 43.75387 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.14091 eV 4 --> A_1 D_1 S_1 + e( 92 - 95) = 44.14091 eV 4 --> A_2 D_2 S_2 + e( 92 - 95) = 44.14091 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.14091 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 45.16685 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 46.88023 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 48.04642 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 48.04642 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.35579 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.35579 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.35579 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 52.25493 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.22381 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.22381 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.04613 eV 4 --> 2 A_2 D_2 S_2 + e(107 -110) = 54.04613 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.04613 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.14378 eV 4 --> 2 A_1 D_1 S_1 + e(111 -114) = 54.14378 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.14378 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.71548 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.71548 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.71548 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.71548 eV 4 --> B_2 D_4 S_4 + e(119 -120) = 57.24544 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 57.24544 eV 2 --> B_2 D_4 S_4 + e(121 -121) = 57.53374 eV 1 --> A_1 D_1 S_1 + e(122 -125) = 58.00717 eV 4 --> A_1 D_1 S_1 + e(122 -125) = 58.00717 eV 4 --> A_2 D_2 S_2 + e(122 -125) = 58.00717 eV 4 --> B_1 D_3 S_3 + e(122 -125) = 58.00717 eV 4 --> B_2 D_4 S_4 + e(126 -129) = 58.70238 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 58.70238 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 58.70238 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.58591 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.89506 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 61.52187 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.22957 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.22957 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.22957 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.22957 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.39987 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.39987 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.39987 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.28893 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.28893 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.28893 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.28893 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.86982 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.86982 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.86982 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 69.13193 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 69.13193 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 69.13193 eV 4 --> B_2 D_4 S_4 + e(153 -156) = 69.98462 eV 4 --> 2 A_1 D_1 S_1 + e(153 -156) = 69.98462 eV 4 --> B_1 D_3 S_3 + e(153 -156) = 69.98462 eV 4 --> B_2 D_4 S_4 + e(157 -157) = 70.04913 eV 1 --> A_1 D_1 S_1 + e(158 -158) = 71.99050 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.24810 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.36667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.87873 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.47592 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.50476 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.50476 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.50476 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.22403 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.22403 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.22403 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.22403 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.26087 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.26087 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.26087 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.39438 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.39438 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.39438 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.39438 eV 4 --> B_2 D_4 S_4 + e( 19 - 19) = 6.75078 eV 1 --> A_1 D_1 S_1 + e( 20 - 23) = 7.24578 eV 4 --> 2 A_1 D_1 S_1 + e( 20 - 23) = 7.24578 eV 4 --> B_1 D_3 S_3 + e( 20 - 23) = 7.24578 eV 4 --> B_2 D_4 S_4 + e( 24 - 25) = 8.27201 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.27201 eV 2 --> B_2 D_4 S_4 + e( 26 - 29) = 10.40846 eV 4 --> 2 A_2 D_2 S_2 + e( 26 - 29) = 10.40846 eV 4 --> B_1 D_3 S_3 + e( 26 - 29) = 10.40846 eV 4 --> B_2 D_4 S_4 + e( 30 - 31) = 10.48866 eV 2 --> B_1 D_3 S_3 + e( 30 - 31) = 10.48866 eV 2 --> B_2 D_4 S_4 + e( 32 - 32) = 10.74090 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.61549 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.25216 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.45671 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.45671 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.45671 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 21.64367 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.23960 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.23960 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.23960 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.23960 eV 4 --> B_2 D_4 S_4 + e( 44 - 45) = 22.97112 eV 2 --> B_1 D_3 S_3 + e( 44 - 45) = 22.97112 eV 2 --> B_2 D_4 S_4 + e( 46 - 49) = 23.14852 eV 4 --> 2 A_2 D_2 S_2 + e( 46 - 49) = 23.14852 eV 4 --> B_1 D_3 S_3 + e( 46 - 49) = 23.14852 eV 4 --> B_2 D_4 S_4 + e( 50 - 53) = 24.81619 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.81619 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.81619 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.71909 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 27.01794 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 27.01794 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.44511 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.44511 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.44511 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.44511 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 28.11720 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 28.11720 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 28.11720 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.21560 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.31881 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.31881 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.31881 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.48779 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.51654 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 35.00666 eV 4 --> A_1 D_1 S_1 + e( 72 - 75) = 35.00666 eV 4 --> A_2 D_2 S_2 + e( 72 - 75) = 35.00666 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 35.00666 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 35.00980 eV 4 --> 2 A_2 D_2 S_2 + e( 76 - 79) = 35.00980 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 35.00980 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.44637 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.11053 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.11053 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.11053 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.79489 eV 1 --> A_2 D_2 S_2 + e( 86 - 87) = 43.84757 eV 2 --> B_1 D_3 S_3 + e( 86 - 87) = 43.84757 eV 2 --> B_2 D_4 S_4 + e( 88 - 91) = 44.09413 eV 4 --> A_1 D_1 S_1 + e( 88 - 91) = 44.09413 eV 4 --> A_2 D_2 S_2 + e( 88 - 91) = 44.09413 eV 4 --> B_1 D_3 S_3 + e( 88 - 91) = 44.09413 eV 4 --> B_2 D_4 S_4 + e( 92 - 95) = 44.14090 eV 4 --> 2 A_1 D_1 S_1 + e( 92 - 95) = 44.14090 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.14090 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 44.91654 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 47.09971 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.96815 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.96815 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.39070 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.39070 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.39070 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.86613 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.17949 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.17949 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.92204 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.92204 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.92204 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.37750 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.37750 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.37750 eV 4 --> B_2 D_4 S_4 + e(115 -118) = 56.79478 eV 4 --> A_1 D_1 S_1 + e(115 -118) = 56.79478 eV 4 --> A_2 D_2 S_2 + e(115 -118) = 56.79478 eV 4 --> B_1 D_3 S_3 + e(115 -118) = 56.79478 eV 4 --> B_2 D_4 S_4 + e(119 -120) = 56.95107 eV 2 --> B_1 D_3 S_3 + e(119 -120) = 56.95107 eV 2 --> B_2 D_4 S_4 + e(121 -124) = 58.08936 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 58.08936 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 58.08936 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.08936 eV 4 --> B_2 D_4 S_4 + e(125 -125) = 58.25920 eV 1 --> A_1 D_1 S_1 + e(126 -129) = 58.36245 eV 4 --> 2 A_1 D_1 S_1 + e(126 -129) = 58.36245 eV 4 --> B_1 D_3 S_3 + e(126 -129) = 58.36245 eV 4 --> B_2 D_4 S_4 + e(130 -130) = 59.52766 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.77826 eV 1 --> A_1 D_1 S_1 + e(132 -132) = 62.04966 eV 1 --> A_2 D_2 S_2 + e(133 -136) = 62.13540 eV 4 --> A_1 D_1 S_1 + e(133 -136) = 62.13540 eV 4 --> A_2 D_2 S_2 + e(133 -136) = 62.13540 eV 4 --> B_1 D_3 S_3 + e(133 -136) = 62.13540 eV 4 --> B_2 D_4 S_4 + e(137 -140) = 65.30112 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.30112 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.30112 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.52212 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.52212 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.52212 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.52212 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.82908 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.82908 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.82908 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 68.99471 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 68.99471 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 68.99471 eV 4 --> B_2 D_4 S_4 + e(153 -153) = 69.56357 eV 1 --> A_1 D_1 S_1 + e(154 -157) = 69.92031 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.92031 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.92031 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 71.35564 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.24801 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.38333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.76461 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.66115 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.53767 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.53767 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.53767 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.25982 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.25982 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.25982 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.25982 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.47711 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.47711 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.47711 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.31900 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.31900 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.31900 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.31900 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 7.01517 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 7.01517 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 7.01517 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.02491 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.38096 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.38096 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.32543 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.32543 eV 2 --> B_2 D_4 S_4 + e( 28 - 31) = 10.40092 eV 4 --> 2 A_2 D_2 S_2 + e( 28 - 31) = 10.40092 eV 4 --> B_1 D_3 S_3 + e( 28 - 31) = 10.40092 eV 4 --> B_2 D_4 S_4 + e( 32 - 32) = 10.52456 eV 1 --> A_1 D_1 S_1 + e( 33 - 33) = 17.63718 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.20082 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.43682 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.43682 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.43682 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 21.88115 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.53061 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.53061 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.53061 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.53061 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.21258 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.21258 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.21258 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.22721 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.22721 eV 2 --> B_2 D_4 S_4 + e( 50 - 53) = 24.98892 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 24.98892 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 24.98892 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.49746 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 26.77840 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.77840 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 27.18670 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 27.18670 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 27.18670 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 27.18670 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.99079 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.99079 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.99079 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.19451 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.26287 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.26287 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.26287 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.36564 eV 1 --> A_1 D_1 S_1 + e( 71 - 71) = 34.65318 eV 1 --> A_1 D_1 S_1 + e( 72 - 75) = 34.85277 eV 4 --> 2 A_2 D_2 S_2 + e( 72 - 75) = 34.85277 eV 4 --> B_1 D_3 S_3 + e( 72 - 75) = 34.85277 eV 4 --> B_2 D_4 S_4 + e( 76 - 79) = 34.95246 eV 4 --> A_1 D_1 S_1 + e( 76 - 79) = 34.95246 eV 4 --> A_2 D_2 S_2 + e( 76 - 79) = 34.95246 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 34.95246 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.35800 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.12266 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.12266 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.12266 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 41.94125 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 44.05416 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 44.05416 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 44.05416 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 44.05416 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 44.10251 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 44.10251 eV 2 --> B_2 D_4 S_4 + e( 92 - 95) = 44.53533 eV 4 --> 2 A_1 D_1 S_1 + e( 92 - 95) = 44.53533 eV 4 --> B_1 D_3 S_3 + e( 92 - 95) = 44.53533 eV 4 --> B_2 D_4 S_4 + e( 96 - 96) = 44.67272 eV 1 --> A_2 D_2 S_2 + e( 97 - 97) = 47.32609 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.83537 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.83537 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.29229 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.29229 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.29229 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.48839 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.20024 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.20024 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.83989 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.83989 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.83989 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.68600 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.68600 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.68600 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.65207 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.65207 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.82491 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.82491 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.82491 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.82491 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 58.02486 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 58.02486 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 58.02486 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.21841 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.21841 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.21841 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.21841 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 58.99230 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.47477 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.67481 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 62.04005 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 62.04005 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 62.04005 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 62.04005 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 62.58380 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.20406 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.20406 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.20406 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 67.76818 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 67.76818 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 67.76818 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 67.76818 eV 4 --> B_2 D_4 S_4 + e(145 -148) = 68.79487 eV 4 --> 2 A_1 D_1 S_1 + e(145 -148) = 68.79487 eV 4 --> B_1 D_3 S_3 + e(145 -148) = 68.79487 eV 4 --> B_2 D_4 S_4 + e(149 -152) = 68.86606 eV 4 --> 2 A_2 D_2 S_2 + e(149 -152) = 68.86606 eV 4 --> B_1 D_3 S_3 + e(149 -152) = 68.86606 eV 4 --> B_2 D_4 S_4 + e(153 -153) = 69.01210 eV 1 --> A_1 D_1 S_1 + e(154 -157) = 69.86222 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.86222 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.86222 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 70.72696 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 72.15491 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.40000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.64556 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -4.84188 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.56634 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.56634 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.56634 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.29259 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.29259 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.29259 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.29259 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.69327 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.69327 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.69327 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.25138 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.25138 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.25138 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.25138 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.78568 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.78568 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.78568 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.29759 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.49566 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.49566 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.16467 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.16467 eV 2 --> B_2 D_4 S_4 + e( 28 - 28) = 10.30271 eV 1 --> A_1 D_1 S_1 + e( 29 - 32) = 10.39391 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.39391 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.39391 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.66202 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.15007 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.41867 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.41867 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.41867 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.12675 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 22.82016 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 22.82016 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 22.82016 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 22.82016 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.27007 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.27007 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.27007 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.48435 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.48435 eV 2 --> B_2 D_4 S_4 + e( 50 - 53) = 25.15565 eV 4 --> 2 A_1 D_1 S_1 + e( 50 - 53) = 25.15565 eV 4 --> B_1 D_3 S_3 + e( 50 - 53) = 25.15565 eV 4 --> B_2 D_4 S_4 + e( 54 - 54) = 25.26174 eV 1 --> A_1 D_1 S_1 + e( 55 - 56) = 26.53823 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.53823 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.92470 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.92470 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.92470 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.92470 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.86207 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.86207 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.86207 eV 4 --> B_2 D_4 S_4 + e( 65 - 65) = 33.19801 eV 1 --> A_1 D_1 S_1 + e( 66 - 69) = 33.21474 eV 4 --> 2 A_1 D_1 S_1 + e( 66 - 69) = 33.21474 eV 4 --> B_1 D_3 S_3 + e( 66 - 69) = 33.21474 eV 4 --> B_2 D_4 S_4 + e( 70 - 70) = 34.25177 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.71388 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.71388 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.71388 eV 4 --> B_2 D_4 S_4 + e( 75 - 75) = 34.79026 eV 1 --> A_1 D_1 S_1 + e( 76 - 79) = 34.90560 eV 4 --> A_1 D_1 S_1 + e( 76 - 79) = 34.90560 eV 4 --> A_2 D_2 S_2 + e( 76 - 79) = 34.90560 eV 4 --> B_1 D_3 S_3 + e( 76 - 79) = 34.90560 eV 4 --> B_2 D_4 S_4 + e( 80 - 80) = 36.26340 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.13184 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.13184 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.13184 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.09411 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 44.01996 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 44.01996 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 44.01996 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 44.01996 eV 4 --> B_2 D_4 S_4 + e( 90 - 91) = 44.36608 eV 2 --> B_1 D_3 S_3 + e( 90 - 91) = 44.36608 eV 2 --> B_2 D_4 S_4 + e( 92 - 92) = 44.43539 eV 1 --> A_2 D_2 S_2 + e( 93 - 96) = 44.93342 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 44.93342 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 44.93342 eV 4 --> B_2 D_4 S_4 + e( 97 - 97) = 47.56011 eV 1 --> A_1 D_1 S_1 + e( 98 - 99) = 47.65798 eV 2 --> B_1 D_3 S_3 + e( 98 - 99) = 47.65798 eV 2 --> B_2 D_4 S_4 + e(100 -103) = 51.06619 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 51.06619 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 51.06619 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 51.12181 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.28096 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.28096 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 53.89476 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 53.89476 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 53.89476 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 54.96661 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 54.96661 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 54.96661 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.34981 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.34981 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.82301 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.82301 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.82301 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.82301 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.68910 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.68910 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.68910 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.37292 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.37292 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.37292 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.37292 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.42801 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.58486 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 59.73170 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.94430 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.94430 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.94430 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.94430 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 63.12431 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.10989 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.10989 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.10989 eV 4 --> B_2 D_4 S_4 + e(141 -144) = 68.02229 eV 4 --> A_1 D_1 S_1 + e(141 -144) = 68.02229 eV 4 --> A_2 D_2 S_2 + e(141 -144) = 68.02229 eV 4 --> B_1 D_3 S_3 + e(141 -144) = 68.02229 eV 4 --> B_2 D_4 S_4 + e(145 -145) = 68.41502 eV 1 --> A_1 D_1 S_1 + e(146 -149) = 68.74877 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.74877 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.74877 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.76684 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.76684 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.76684 eV 4 --> B_2 D_4 S_4 + e(154 -157) = 69.81029 eV 4 --> 2 A_1 D_1 S_1 + e(154 -157) = 69.81029 eV 4 --> B_1 D_3 S_3 + e(154 -157) = 69.81029 eV 4 --> B_2 D_4 S_4 + e(158 -158) = 70.10447 eV 1 --> A_2 D_2 S_2 + e(159 -160) = 71.98882 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.41667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.52159 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.01807 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.59068 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.59068 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.59068 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.32172 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.32172 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.32172 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.32172 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 3.90749 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 3.90749 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 3.90749 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.19240 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.19240 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.19240 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.19240 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.56108 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.56108 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.56108 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.56699 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.61330 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.61330 eV 2 --> B_2 D_4 S_4 + e( 26 - 27) = 10.00661 eV 2 --> B_1 D_3 S_3 + e( 26 - 27) = 10.00661 eV 2 --> B_2 D_4 S_4 + e( 28 - 28) = 10.07559 eV 1 --> A_1 D_1 S_1 + e( 29 - 32) = 10.38821 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.38821 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.38821 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.68989 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.10013 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.40384 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.40384 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.40384 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.37627 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.10486 eV 4 --> A_1 D_1 S_1 + e( 40 - 43) = 23.10486 eV 4 --> A_2 D_2 S_2 + e( 40 - 43) = 23.10486 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.10486 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.32088 eV 4 --> 2 A_2 D_2 S_2 + e( 44 - 47) = 23.32088 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.32088 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 23.74222 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 23.74222 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 25.01462 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.31806 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.31806 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.31806 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 26.29219 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.29219 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.66276 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.66276 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.66276 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.66276 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.73491 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.73491 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.73491 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.17469 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.17469 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.17469 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.22312 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 34.13095 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.59427 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.59427 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.59427 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.86607 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.86607 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.86607 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.86607 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 34.92723 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 36.16286 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.14078 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.14078 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.14078 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.25348 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.99135 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 43.99135 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 43.99135 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.99135 eV 4 --> B_2 D_4 S_4 + e( 90 - 90) = 44.20456 eV 1 --> A_2 D_2 S_2 + e( 91 - 92) = 44.63759 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 44.63759 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 45.33040 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 45.33040 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.33040 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 47.44330 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.44330 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 47.80239 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.75381 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.75381 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.75381 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.76631 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.41298 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.41298 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.05077 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.05077 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.05077 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 55.21586 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 55.21586 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.21586 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 56.04574 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 56.04574 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.80516 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.80516 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.80516 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.80516 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.35777 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.35777 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.35777 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.53330 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.53330 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.53330 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.53330 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.38810 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.50819 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 60.47604 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.85102 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.85102 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.85102 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.85102 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 63.67119 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 65.02296 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 65.02296 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 65.02296 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 67.77205 eV 1 --> A_1 D_1 S_1 + e(142 -145) = 68.28157 eV 4 --> A_1 D_1 S_1 + e(142 -145) = 68.28157 eV 4 --> A_2 D_2 S_2 + e(142 -145) = 68.28157 eV 4 --> B_1 D_3 S_3 + e(142 -145) = 68.28157 eV 4 --> B_2 D_4 S_4 + e(146 -149) = 68.64537 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.64537 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.64537 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.74468 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.74468 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.74468 eV 4 --> B_2 D_4 S_4 + e(154 -154) = 69.48820 eV 1 --> A_2 D_2 S_2 + e(155 -158) = 69.76661 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.76661 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.76661 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.77316 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.43333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.39274 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.18967 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.61066 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.61066 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.61066 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.34657 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.34657 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.34657 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.34657 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.11663 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.11663 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.11663 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.14287 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.14287 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.14287 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.14287 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.34296 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.34296 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.34296 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 7.83367 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.73519 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.73519 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.84348 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.85148 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.85148 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.38343 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.38343 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.38343 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.72061 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.05124 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.39137 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.39137 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.39137 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.63112 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.36375 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.36375 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.36375 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.37941 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.37941 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.37941 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.37941 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 24.00050 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 24.00050 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 24.75867 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.46721 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.46721 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.46721 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 26.04353 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 26.04353 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.40645 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.40645 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.40645 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.40645 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.61272 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.61272 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.61272 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.14275 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.14275 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.14275 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.26694 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 34.01206 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.49492 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.49492 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.49492 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.83386 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.83386 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.83386 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.83386 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.06351 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 36.05675 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.14829 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.14829 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.14829 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.41935 eV 1 --> A_2 D_2 S_2 + e( 86 - 89) = 43.96817 eV 4 --> A_1 D_1 S_1 + e( 86 - 89) = 43.96817 eV 4 --> A_2 D_2 S_2 + e( 86 - 89) = 43.96817 eV 4 --> B_1 D_3 S_3 + e( 86 - 89) = 43.96817 eV 4 --> B_2 D_4 S_4 + e( 90 - 90) = 43.98022 eV 1 --> A_2 D_2 S_2 + e( 91 - 92) = 44.91622 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 44.91622 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 45.71764 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 45.71764 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 45.71764 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 47.19992 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 47.19992 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.05347 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.40052 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.40052 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.40052 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.42193 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.58747 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.58747 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.26728 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.26728 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.26728 eV 4 --> B_2 D_4 S_4 + e(111 -114) = 55.42842 eV 4 --> 2 A_2 D_2 S_2 + e(111 -114) = 55.42842 eV 4 --> B_1 D_3 S_3 + e(111 -114) = 55.42842 eV 4 --> B_2 D_4 S_4 + e(115 -116) = 55.74149 eV 2 --> B_1 D_3 S_3 + e(115 -116) = 55.74149 eV 2 --> B_2 D_4 S_4 + e(117 -120) = 56.78191 eV 4 --> A_1 D_1 S_1 + e(117 -120) = 56.78191 eV 4 --> A_2 D_2 S_2 + e(117 -120) = 56.78191 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.78191 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 57.03329 eV 4 --> 2 A_1 D_1 S_1 + e(121 -124) = 57.03329 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 57.03329 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.68470 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.68470 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.68470 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.68470 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.35575 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.44452 eV 1 --> A_1 D_1 S_1 + e(131 -131) = 61.22395 eV 1 --> A_1 D_1 S_1 + e(132 -135) = 61.76393 eV 4 --> A_1 D_1 S_1 + e(132 -135) = 61.76393 eV 4 --> A_2 D_2 S_2 + e(132 -135) = 61.76393 eV 4 --> B_1 D_3 S_3 + e(132 -135) = 61.76393 eV 4 --> B_2 D_4 S_4 + e(136 -136) = 64.22443 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 64.94527 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 64.94527 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.94527 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 67.09779 eV 1 --> A_1 D_1 S_1 + e(142 -145) = 68.54105 eV 4 --> A_1 D_1 S_1 + e(142 -145) = 68.54105 eV 4 --> A_2 D_2 S_2 + e(142 -145) = 68.54105 eV 4 --> B_1 D_3 S_3 + e(142 -145) = 68.54105 eV 4 --> B_2 D_4 S_4 + e(146 -149) = 68.55796 eV 4 --> 2 A_2 D_2 S_2 + e(146 -149) = 68.55796 eV 4 --> B_1 D_3 S_3 + e(146 -149) = 68.55796 eV 4 --> B_2 D_4 S_4 + e(150 -153) = 68.72808 eV 4 --> 2 A_1 D_1 S_1 + e(150 -153) = 68.72808 eV 4 --> B_1 D_3 S_3 + e(150 -153) = 68.72808 eV 4 --> B_2 D_4 S_4 + e(154 -154) = 68.87818 eV 1 --> A_2 D_2 S_2 + e(155 -158) = 69.72931 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.72931 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.72931 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.53004 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.45000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.25953 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.35665 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.62623 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.62623 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.62623 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.36658 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.36658 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.36658 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.36658 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.31486 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.31486 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.31486 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.10351 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.10351 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.10351 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.10351 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 6.13706 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 6.13706 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 6.13706 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.09740 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.86123 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.86123 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.60540 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.69897 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.69897 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37967 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37967 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37967 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.75405 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 18.00224 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.38155 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.38155 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.38155 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 22.89069 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.39795 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.39795 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.39795 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.63486 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.63486 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.63486 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.63486 eV 4 --> B_2 D_4 S_4 + e( 48 - 49) = 24.25674 eV 2 --> B_1 D_3 S_3 + e( 48 - 49) = 24.25674 eV 2 --> B_2 D_4 S_4 + e( 50 - 50) = 24.49451 eV 1 --> A_1 D_1 S_1 + e( 51 - 54) = 25.59884 eV 4 --> 2 A_1 D_1 S_1 + e( 51 - 54) = 25.59884 eV 4 --> B_1 D_3 S_3 + e( 51 - 54) = 25.59884 eV 4 --> B_2 D_4 S_4 + e( 55 - 56) = 25.79260 eV 2 --> B_1 D_3 S_3 + e( 55 - 56) = 25.79260 eV 2 --> B_2 D_4 S_4 + e( 57 - 60) = 26.16493 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 26.16493 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 26.16493 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 26.16493 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.50147 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.50147 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.50147 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.11774 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.11774 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.11774 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.32362 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.89594 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.41669 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.41669 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.41669 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.80890 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.80890 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.80890 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.80890 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.19348 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.94545 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.15404 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.15404 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.15404 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.59171 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.76237 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.95028 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.95028 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.95028 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.95028 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.20065 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.20065 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 46.08089 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 46.08089 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 46.08089 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.93558 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.93558 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.31381 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 50.04626 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 50.04626 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 50.04626 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 50.08861 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 53.79605 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 53.79605 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.51364 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.51364 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.51364 eV 4 --> B_2 D_4 S_4 + e(111 -112) = 55.43648 eV 2 --> B_1 D_3 S_3 + e(111 -112) = 55.43648 eV 2 --> B_2 D_4 S_4 + e(113 -116) = 55.59968 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.59968 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.59968 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.71950 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.71950 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.71950 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.75953 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.75953 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.75953 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.75953 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.81578 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.81578 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.81578 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.81578 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.32724 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.39349 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.68765 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.68765 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.68765 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.68765 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 61.97104 eV 1 --> A_1 D_1 S_1 + e(136 -136) = 64.78402 eV 1 --> A_2 D_2 S_2 + e(137 -140) = 64.88018 eV 4 --> 2 A_2 D_2 S_2 + e(137 -140) = 64.88018 eV 4 --> B_1 D_3 S_3 + e(137 -140) = 64.88018 eV 4 --> B_2 D_4 S_4 + e(141 -141) = 66.39959 eV 1 --> A_1 D_1 S_1 + e(142 -142) = 68.27440 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.48828 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.48828 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.48828 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.71556 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.71556 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.71556 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 68.79191 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 68.79191 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 68.79191 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 68.79191 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.69946 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.69946 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.69946 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.28096 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.46667, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.12100 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.51898 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.63736 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.63736 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.63736 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.38125 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.38125 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.38125 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.38125 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.49063 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.49063 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.49063 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.07494 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.07494 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.07494 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.07494 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 5.95483 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 5.95483 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 5.95483 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.35796 eV 1 --> A_1 D_1 S_1 + e( 24 - 25) = 8.99134 eV 2 --> B_1 D_3 S_3 + e( 24 - 25) = 8.99134 eV 2 --> B_2 D_4 S_4 + e( 26 - 26) = 9.36404 eV 1 --> A_1 D_1 S_1 + e( 27 - 28) = 9.55025 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.55025 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37613 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37613 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37613 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.79004 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 17.95610 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.37396 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.37396 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.37396 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 23.15423 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.42370 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.42370 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.42370 eV 4 --> B_2 D_4 S_4 + e( 44 - 47) = 23.85531 eV 4 --> A_1 D_1 S_1 + e( 44 - 47) = 23.85531 eV 4 --> A_2 D_2 S_2 + e( 44 - 47) = 23.85531 eV 4 --> B_1 D_3 S_3 + e( 44 - 47) = 23.85531 eV 4 --> B_2 D_4 S_4 + e( 48 - 48) = 24.22795 eV 1 --> A_1 D_1 S_1 + e( 49 - 50) = 24.51485 eV 2 --> B_1 D_3 S_3 + e( 49 - 50) = 24.51485 eV 2 --> B_2 D_4 S_4 + e( 51 - 52) = 25.53973 eV 2 --> B_1 D_3 S_3 + e( 51 - 52) = 25.53973 eV 2 --> B_2 D_4 S_4 + e( 53 - 56) = 25.70119 eV 4 --> 2 A_1 D_1 S_1 + e( 53 - 56) = 25.70119 eV 4 --> B_1 D_3 S_3 + e( 53 - 56) = 25.70119 eV 4 --> B_2 D_4 S_4 + e( 57 - 60) = 25.95432 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 25.95432 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 25.95432 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 25.95432 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.41030 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.41030 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.41030 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.10000 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.10000 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.10000 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.39663 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.78356 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.36021 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.36021 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.36021 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.79114 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.79114 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.79114 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.79114 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.32638 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.82936 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.15576 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.15576 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.15576 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.77058 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.55102 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93759 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.93759 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93759 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.93759 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.49015 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.49015 eV 2 --> B_2 D_4 S_4 + e( 93 - 96) = 46.39532 eV 4 --> 2 A_1 D_1 S_1 + e( 93 - 96) = 46.39532 eV 4 --> B_1 D_3 S_3 + e( 93 - 96) = 46.39532 eV 4 --> B_2 D_4 S_4 + e( 97 - 98) = 46.65688 eV 2 --> B_1 D_3 S_3 + e( 97 - 98) = 46.65688 eV 2 --> B_2 D_4 S_4 + e( 99 - 99) = 48.58380 eV 1 --> A_1 D_1 S_1 + e(100 -103) = 49.73014 eV 4 --> 2 A_1 D_1 S_1 + e(100 -103) = 49.73014 eV 4 --> B_1 D_3 S_3 + e(100 -103) = 49.73014 eV 4 --> B_2 D_4 S_4 + e(104 -104) = 49.76627 eV 1 --> A_1 D_1 S_1 + e(105 -106) = 54.03152 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 54.03152 eV 2 --> B_2 D_4 S_4 + e(107 -110) = 54.76367 eV 4 --> 2 A_1 D_1 S_1 + e(107 -110) = 54.76367 eV 4 --> B_1 D_3 S_3 + e(107 -110) = 54.76367 eV 4 --> B_2 D_4 S_4 + e(111 -112) = 55.13750 eV 2 --> B_1 D_3 S_3 + e(111 -112) = 55.13750 eV 2 --> B_2 D_4 S_4 + e(113 -116) = 55.72693 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.72693 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.72693 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.42810 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.42810 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.42810 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.74162 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.74162 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.74162 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.74162 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.91732 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.91732 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.91732 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.91732 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.31239 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.35470 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.62744 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.62744 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.62744 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.62744 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 62.72124 eV 1 --> A_1 D_1 S_1 + e(136 -139) = 64.82976 eV 4 --> 2 A_2 D_2 S_2 + e(136 -139) = 64.82976 eV 4 --> B_1 D_3 S_3 + e(136 -139) = 64.82976 eV 4 --> B_2 D_4 S_4 + e(140 -140) = 65.34995 eV 1 --> A_2 D_2 S_2 + e(141 -141) = 65.68338 eV 1 --> A_1 D_1 S_1 + e(142 -142) = 67.67690 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.43741 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.43741 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.43741 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.70669 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.70669 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.70669 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 69.01740 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 69.01740 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 69.01740 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.01740 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.67625 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.67625 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.67625 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 71.05135 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.48333, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -5.97764 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = -5.67660 eV 1 --> A_1 D_1 S_1 + e( 3 - 6) = -3.64391 eV 4 --> 2 A_1 D_1 S_1 + e( 3 - 6) = -3.64391 eV 4 --> B_1 D_3 S_3 + e( 3 - 6) = -3.64391 eV 4 --> B_2 D_4 S_4 + e( 7 - 10) = 1.39047 eV 4 --> A_1 D_1 S_1 + e( 7 - 10) = 1.39047 eV 4 --> A_2 D_2 S_2 + e( 7 - 10) = 1.39047 eV 4 --> B_1 D_3 S_3 + e( 7 - 10) = 1.39047 eV 4 --> B_2 D_4 S_4 + e( 11 - 14) = 4.62182 eV 4 --> 2 A_1 D_1 S_1 + e( 11 - 14) = 4.62182 eV 4 --> B_1 D_3 S_3 + e( 11 - 14) = 4.62182 eV 4 --> B_2 D_4 S_4 + e( 15 - 18) = 5.05761 eV 4 --> A_1 D_1 S_1 + e( 15 - 18) = 5.05761 eV 4 --> A_2 D_2 S_2 + e( 15 - 18) = 5.05761 eV 4 --> B_1 D_3 S_3 + e( 15 - 18) = 5.05761 eV 4 --> B_2 D_4 S_4 + e( 19 - 22) = 5.82057 eV 4 --> 2 A_1 D_1 S_1 + e( 19 - 22) = 5.82057 eV 4 --> B_1 D_3 S_3 + e( 19 - 22) = 5.82057 eV 4 --> B_2 D_4 S_4 + e( 23 - 23) = 8.61513 eV 1 --> A_1 D_1 S_1 + e( 24 - 24) = 9.11839 eV 1 --> A_1 D_1 S_1 + e( 25 - 26) = 9.12541 eV 2 --> B_1 D_3 S_3 + e( 25 - 26) = 9.12541 eV 2 --> B_2 D_4 S_4 + e( 27 - 28) = 9.40499 eV 2 --> B_1 D_3 S_3 + e( 27 - 28) = 9.40499 eV 2 --> B_2 D_4 S_4 + e( 29 - 32) = 10.37461 eV 4 --> 2 A_2 D_2 S_2 + e( 29 - 32) = 10.37461 eV 4 --> B_1 D_3 S_3 + e( 29 - 32) = 10.37461 eV 4 --> B_2 D_4 S_4 + e( 33 - 33) = 17.82841 eV 1 --> A_1 D_1 S_1 + e( 34 - 34) = 17.91163 eV 1 --> A_1 D_1 S_1 + e( 35 - 38) = 21.37014 eV 4 --> 2 A_1 D_1 S_1 + e( 35 - 38) = 21.37014 eV 4 --> B_1 D_3 S_3 + e( 35 - 38) = 21.37014 eV 4 --> B_2 D_4 S_4 + e( 39 - 39) = 23.42087 eV 1 --> A_1 D_1 S_1 + e( 40 - 43) = 23.43903 eV 4 --> 2 A_2 D_2 S_2 + e( 40 - 43) = 23.43903 eV 4 --> B_1 D_3 S_3 + e( 40 - 43) = 23.43903 eV 4 --> B_2 D_4 S_4 + e( 44 - 44) = 23.95907 eV 1 --> A_1 D_1 S_1 + e( 45 - 48) = 24.01398 eV 4 --> A_1 D_1 S_1 + e( 45 - 48) = 24.01398 eV 4 --> A_2 D_2 S_2 + e( 45 - 48) = 24.01398 eV 4 --> B_1 D_3 S_3 + e( 45 - 48) = 24.01398 eV 4 --> B_2 D_4 S_4 + e( 49 - 50) = 24.77249 eV 2 --> B_1 D_3 S_3 + e( 49 - 50) = 24.77249 eV 2 --> B_2 D_4 S_4 + e( 51 - 52) = 25.28522 eV 2 --> B_1 D_3 S_3 + e( 51 - 52) = 25.28522 eV 2 --> B_2 D_4 S_4 + e( 53 - 56) = 25.77229 eV 4 --> 2 A_1 D_1 S_1 + e( 53 - 56) = 25.77229 eV 4 --> B_1 D_3 S_3 + e( 53 - 56) = 25.77229 eV 4 --> B_2 D_4 S_4 + e( 57 - 60) = 25.80227 eV 4 --> A_1 D_1 S_1 + e( 57 - 60) = 25.80227 eV 4 --> A_2 D_2 S_2 + e( 57 - 60) = 25.80227 eV 4 --> B_1 D_3 S_3 + e( 57 - 60) = 25.80227 eV 4 --> B_2 D_4 S_4 + e( 61 - 64) = 27.34889 eV 4 --> 2 A_1 D_1 S_1 + e( 61 - 64) = 27.34889 eV 4 --> B_1 D_3 S_3 + e( 61 - 64) = 27.34889 eV 4 --> B_2 D_4 S_4 + e( 65 - 68) = 33.09002 eV 4 --> 2 A_1 D_1 S_1 + e( 65 - 68) = 33.09002 eV 4 --> B_1 D_3 S_3 + e( 65 - 68) = 33.09002 eV 4 --> B_2 D_4 S_4 + e( 69 - 69) = 33.48097 eV 1 --> A_1 D_1 S_1 + e( 70 - 70) = 33.67604 eV 1 --> A_1 D_1 S_1 + e( 71 - 74) = 34.32615 eV 4 --> 2 A_2 D_2 S_2 + e( 71 - 74) = 34.32615 eV 4 --> B_1 D_3 S_3 + e( 71 - 74) = 34.32615 eV 4 --> B_2 D_4 S_4 + e( 75 - 78) = 34.78221 eV 4 --> A_1 D_1 S_1 + e( 75 - 78) = 34.78221 eV 4 --> A_2 D_2 S_2 + e( 75 - 78) = 34.78221 eV 4 --> B_1 D_3 S_3 + e( 75 - 78) = 34.78221 eV 4 --> B_2 D_4 S_4 + e( 79 - 79) = 35.45694 eV 1 --> A_1 D_1 S_1 + e( 80 - 80) = 35.70893 eV 1 --> A_1 D_1 S_1 + e( 81 - 84) = 38.16083 eV 4 --> 2 A_1 D_1 S_1 + e( 81 - 84) = 38.16083 eV 4 --> B_1 D_3 S_3 + e( 81 - 84) = 38.16083 eV 4 --> B_2 D_4 S_4 + e( 85 - 85) = 42.95594 eV 1 --> A_2 D_2 S_2 + e( 86 - 86) = 43.34616 eV 1 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93053 eV 4 --> A_1 D_1 S_1 + e( 87 - 90) = 43.93053 eV 4 --> A_2 D_2 S_2 + e( 87 - 90) = 43.93053 eV 4 --> B_1 D_3 S_3 + e( 87 - 90) = 43.93053 eV 4 --> B_2 D_4 S_4 + e( 91 - 92) = 45.78286 eV 2 --> B_1 D_3 S_3 + e( 91 - 92) = 45.78286 eV 2 --> B_2 D_4 S_4 + e( 93 - 94) = 46.36918 eV 2 --> B_1 D_3 S_3 + e( 93 - 94) = 46.36918 eV 2 --> B_2 D_4 S_4 + e( 95 - 98) = 46.62097 eV 4 --> 2 A_1 D_1 S_1 + e( 95 - 98) = 46.62097 eV 4 --> B_1 D_3 S_3 + e( 95 - 98) = 46.62097 eV 4 --> B_2 D_4 S_4 + e( 99 - 99) = 48.86378 eV 1 --> A_1 D_1 S_1 + e(100 -100) = 49.45480 eV 1 --> A_1 D_1 S_1 + e(101 -104) = 49.50155 eV 4 --> 2 A_1 D_1 S_1 + e(101 -104) = 49.50155 eV 4 --> B_1 D_3 S_3 + e(101 -104) = 49.50155 eV 4 --> B_2 D_4 S_4 + e(105 -106) = 54.28786 eV 2 --> B_1 D_3 S_3 + e(105 -106) = 54.28786 eV 2 --> B_2 D_4 S_4 + e(107 -108) = 54.84449 eV 2 --> B_1 D_3 S_3 + e(107 -108) = 54.84449 eV 2 --> B_2 D_4 S_4 + e(109 -112) = 54.97630 eV 4 --> 2 A_1 D_1 S_1 + e(109 -112) = 54.97630 eV 4 --> B_1 D_3 S_3 + e(109 -112) = 54.97630 eV 4 --> B_2 D_4 S_4 + e(113 -116) = 55.80422 eV 4 --> 2 A_2 D_2 S_2 + e(113 -116) = 55.80422 eV 4 --> B_1 D_3 S_3 + e(113 -116) = 55.80422 eV 4 --> B_2 D_4 S_4 + e(117 -120) = 56.19436 eV 4 --> 2 A_1 D_1 S_1 + e(117 -120) = 56.19436 eV 4 --> B_1 D_3 S_3 + e(117 -120) = 56.19436 eV 4 --> B_2 D_4 S_4 + e(121 -124) = 56.73044 eV 4 --> A_1 D_1 S_1 + e(121 -124) = 56.73044 eV 4 --> A_2 D_2 S_2 + e(121 -124) = 56.73044 eV 4 --> B_1 D_3 S_3 + e(121 -124) = 56.73044 eV 4 --> B_2 D_4 S_4 + e(125 -128) = 58.98199 eV 4 --> A_1 D_1 S_1 + e(125 -128) = 58.98199 eV 4 --> A_2 D_2 S_2 + e(125 -128) = 58.98199 eV 4 --> B_1 D_3 S_3 + e(125 -128) = 58.98199 eV 4 --> B_2 D_4 S_4 + e(129 -129) = 59.30712 eV 1 --> A_1 D_1 S_1 + e(130 -130) = 59.32772 eV 1 --> A_1 D_1 S_1 + e(131 -134) = 61.58921 eV 4 --> A_1 D_1 S_1 + e(131 -134) = 61.58921 eV 4 --> A_2 D_2 S_2 + e(131 -134) = 61.58921 eV 4 --> B_1 D_3 S_3 + e(131 -134) = 61.58921 eV 4 --> B_2 D_4 S_4 + e(135 -135) = 63.46999 eV 1 --> A_1 D_1 S_1 + e(136 -139) = 64.79914 eV 4 --> 2 A_2 D_2 S_2 + e(136 -139) = 64.79914 eV 4 --> B_1 D_3 S_3 + e(136 -139) = 64.79914 eV 4 --> B_2 D_4 S_4 + e(140 -140) = 64.95393 eV 1 --> A_1 D_1 S_1 + e(141 -141) = 65.92221 eV 1 --> A_2 D_2 S_2 + e(142 -142) = 67.08570 eV 1 --> A_2 D_2 S_2 + e(143 -146) = 68.40666 eV 4 --> 2 A_2 D_2 S_2 + e(143 -146) = 68.40666 eV 4 --> B_1 D_3 S_3 + e(143 -146) = 68.40666 eV 4 --> B_2 D_4 S_4 + e(147 -150) = 68.70177 eV 4 --> 2 A_1 D_1 S_1 + e(147 -150) = 68.70177 eV 4 --> B_1 D_3 S_3 + e(147 -150) = 68.70177 eV 4 --> B_2 D_4 S_4 + e(151 -154) = 69.18621 eV 4 --> A_1 D_1 S_1 + e(151 -154) = 69.18621 eV 4 --> A_2 D_2 S_2 + e(151 -154) = 69.18621 eV 4 --> B_1 D_3 S_3 + e(151 -154) = 69.18621 eV 4 --> B_2 D_4 S_4 + e(155 -158) = 69.66377 eV 4 --> 2 A_1 D_1 S_1 + e(155 -158) = 69.66377 eV 4 --> B_1 D_3 S_3 + e(155 -158) = 69.66377 eV 4 --> B_2 D_4 S_4 + e(159 -160) = 70.87831 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.50000, 0.00000 ) + + point group D_2d (-42m) + there are 5 classes + the character table: + + E 2S4 C2 2C2' 2s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 1.00 -1.00 +B_2 1.00 -1.00 1.00 -1.00 1.00 +E 2.00 0.00 -2.00 0.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2S4 7 8 + + C2 3 + + 2C2' 2 4 + + 2s_d 5 6 + + + Band symmetry, D_2d (-42m) point group: + + e( 1 - 2) = -5.82950 eV 2 --> A_1 X_1 W_1 + e( 1 - 2) = -5.82950 eV 2 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> A_1 X_1 W_1 + e( 3 - 6) = -3.64615 eV 4 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> E X_5 W_3 + e( 7 - 10) = 1.39352 eV 4 --> A_1 X_1 W_1 + e( 7 - 10) = 1.39352 eV 4 --> A_2 X_4 W_2' + e( 7 - 10) = 1.39352 eV 4 --> E X_5 W_3 + e( 11 - 14) = 4.67273 eV 4 --> A_1 X_1 W_1 + e( 11 - 14) = 4.67273 eV 4 --> B_2 X_3 W_2 + e( 11 - 14) = 4.67273 eV 4 --> E X_5 W_3 + e( 15 - 18) = 5.05204 eV 4 --> B_1 X_2 W_1' + e( 15 - 18) = 5.05204 eV 4 --> B_2 X_3 W_2 + e( 15 - 18) = 5.05204 eV 4 --> E X_5 W_3 + e( 19 - 22) = 5.76853 eV 4 --> A_1 X_1 W_1 + e( 19 - 22) = 5.76853 eV 4 --> B_2 X_3 W_2 + e( 19 - 22) = 5.76853 eV 4 --> E X_5 W_3 + e( 23 - 24) = 8.86868 eV 2 --> A_1 X_1 W_1 + e( 23 - 24) = 8.86868 eV 2 --> B_2 X_3 W_2 + e( 25 - 28) = 9.26333 eV 4 --> 2 E X_5 W_3 + e( 29 - 32) = 10.37406 eV 4 --> A_2 X_4 W_2' + e( 29 - 32) = 10.37406 eV 4 --> B_1 X_2 W_1' + e( 29 - 32) = 10.37406 eV 4 --> E X_5 W_3 + e( 33 - 34) = 17.86900 eV 2 --> A_1 X_1 W_1 + e( 33 - 34) = 17.86900 eV 2 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> A_1 X_1 W_1 + e( 35 - 38) = 21.36872 eV 4 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> E X_5 W_3 + e( 39 - 42) = 23.44410 eV 4 --> A_2 X_4 W_2' + e( 39 - 42) = 23.44410 eV 4 --> B_1 X_2 W_1' + e( 39 - 42) = 23.44410 eV 4 --> E X_5 W_3 + e( 43 - 44) = 23.68957 eV 2 --> A_1 X_1 W_1 + e( 43 - 44) = 23.68957 eV 2 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> B_1 X_2 W_1' + e( 45 - 48) = 24.07517 eV 4 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> E X_5 W_3 + e( 49 - 52) = 25.02937 eV 4 --> 2 E X_5 W_3 + e( 53 - 56) = 25.74585 eV 4 --> A_1 X_1 W_1 + e( 53 - 56) = 25.74585 eV 4 --> A_2 X_4 W_2' + e( 53 - 56) = 25.74585 eV 4 --> E X_5 W_3 + e( 57 - 60) = 25.79706 eV 4 --> A_1 X_1 W_1 + e( 57 - 60) = 25.79706 eV 4 --> B_2 X_3 W_2 + e( 57 - 60) = 25.79706 eV 4 --> E X_5 W_3 + e( 61 - 64) = 27.32693 eV 4 --> A_1 X_1 W_1 + e( 61 - 64) = 27.32693 eV 4 --> B_2 X_3 W_2 + e( 61 - 64) = 27.32693 eV 4 --> E X_5 W_3 + e( 65 - 68) = 33.08649 eV 4 --> A_1 X_1 W_1 + e( 65 - 68) = 33.08649 eV 4 --> B_2 X_3 W_2 + e( 65 - 68) = 33.08649 eV 4 --> E X_5 W_3 + e( 69 - 70) = 33.57468 eV 2 --> A_1 X_1 W_1 + e( 69 - 70) = 33.57468 eV 2 --> B_2 X_3 W_2 + e( 71 - 74) = 34.31476 eV 4 --> A_2 X_4 W_2' + e( 71 - 74) = 34.31476 eV 4 --> B_1 X_2 W_1' + e( 71 - 74) = 34.31476 eV 4 --> E X_5 W_3 + e( 75 - 78) = 34.78069 eV 4 --> B_1 X_2 W_1' + e( 75 - 78) = 34.78069 eV 4 --> B_2 X_3 W_2 + e( 75 - 78) = 34.78069 eV 4 --> E X_5 W_3 + e( 79 - 80) = 35.58463 eV 2 --> A_1 X_1 W_1 + e( 79 - 80) = 35.58463 eV 2 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> A_1 X_1 W_1 + e( 81 - 84) = 38.16162 eV 4 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> E X_5 W_3 + e( 85 - 86) = 43.14780 eV 2 --> A_2 X_4 W_2' + e( 85 - 86) = 43.14780 eV 2 --> B_1 X_2 W_1' + e( 87 - 90) = 43.92831 eV 4 --> A_1 X_1 W_1 + e( 87 - 90) = 43.92831 eV 4 --> A_2 X_4 W_2' + e( 87 - 90) = 43.92831 eV 4 --> E X_5 W_3 + e( 91 - 94) = 46.07673 eV 4 --> 2 E X_5 W_3 + e( 95 - 98) = 46.70517 eV 4 --> A_1 X_1 W_1 + e( 95 - 98) = 46.70517 eV 4 --> B_2 X_3 W_2 + e( 95 - 98) = 46.70517 eV 4 --> E X_5 W_3 + e( 99 -100) = 49.15403 eV 2 --> A_1 X_1 W_1 + e( 99 -100) = 49.15403 eV 2 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> A_1 X_1 W_1 + e(101 -104) = 49.41588 eV 4 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> E X_5 W_3 + e(105 -108) = 54.56018 eV 4 --> 2 E X_5 W_3 + e(109 -112) = 55.06958 eV 4 --> A_1 X_1 W_1 + e(109 -112) = 55.06958 eV 4 --> B_2 X_3 W_2 + e(109 -112) = 55.06958 eV 4 --> E X_5 W_3 + e(113 -116) = 55.83011 eV 4 --> A_2 X_4 W_2' + e(113 -116) = 55.83011 eV 4 --> B_1 X_2 W_1' + e(113 -116) = 55.83011 eV 4 --> E X_5 W_3 + e(117 -120) = 56.09417 eV 4 --> A_1 X_1 W_1 + e(117 -120) = 56.09417 eV 4 --> B_2 X_3 W_2 + e(117 -120) = 56.09417 eV 4 --> E X_5 W_3 + e(121 -124) = 56.72732 eV 4 --> B_1 X_2 W_1' + e(121 -124) = 56.72732 eV 4 --> B_2 X_3 W_2 + e(121 -124) = 56.72732 eV 4 --> E X_5 W_3 + e(125 -128) = 59.00415 eV 4 --> A_1 X_1 W_1 + e(125 -128) = 59.00415 eV 4 --> A_2 X_4 W_2' + e(125 -128) = 59.00415 eV 4 --> E X_5 W_3 + e(129 -130) = 59.31204 eV 2 --> A_1 X_1 W_1 + e(129 -130) = 59.31204 eV 2 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> B_1 X_2 W_1' + e(131 -134) = 61.57845 eV 4 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> E X_5 W_3 + e(135 -136) = 64.21508 eV 2 --> A_1 X_1 W_1 + e(135 -136) = 64.21508 eV 2 --> B_2 X_3 W_2 + e(137 -140) = 64.78866 eV 4 --> A_2 X_4 W_2' + e(137 -140) = 64.78866 eV 4 --> B_1 X_2 W_1' + e(137 -140) = 64.78866 eV 4 --> E X_5 W_3 + e(141 -142) = 66.50080 eV 2 --> A_2 X_4 W_2' + e(141 -142) = 66.50080 eV 2 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> A_2 X_4 W_2' + e(143 -146) = 68.39634 eV 4 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> E X_5 W_3 + e(147 -150) = 68.70016 eV 4 --> A_1 X_1 W_1 + e(147 -150) = 68.70016 eV 4 --> B_2 X_3 W_2 + e(147 -150) = 68.70016 eV 4 --> E X_5 W_3 + e(151 -154) = 69.25265 eV 4 --> B_1 X_2 W_1' + e(151 -154) = 69.25265 eV 4 --> B_2 X_3 W_2 + e(151 -154) = 69.25265 eV 4 --> E X_5 W_3 + e(155 -158) = 69.65937 eV 4 --> A_1 X_1 W_1 + e(155 -158) = 69.65937 eV 4 --> B_2 X_3 W_2 + e(155 -158) = 69.65937 eV 4 --> E X_5 W_3 + e(159 -160) = 70.81127 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.50000, 0.00000 ) + + point group C_2 (2) + there are 2 classes + the character table: + + E C2 +A 1.00 1.00 +B 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82888 eV 2 --> A + e( 1 - 2) = -5.82888 eV 2 --> B + e( 3 - 4) = -3.71635 eV 2 --> A + e( 3 - 4) = -3.71635 eV 2 --> B + e( 5 - 6) = -3.57493 eV 2 --> A + e( 5 - 6) = -3.57493 eV 2 --> B + e( 7 - 8) = 1.32592 eV 2 --> A + e( 7 - 8) = 1.32592 eV 2 --> B + e( 9 - 10) = 1.45950 eV 2 --> A + e( 9 - 10) = 1.45950 eV 2 --> B + e( 11 - 12) = 4.60671 eV 2 --> A + e( 11 - 12) = 4.60671 eV 2 --> B + e( 13 - 14) = 4.73936 eV 2 --> A + e( 13 - 14) = 4.73936 eV 2 --> B + e( 15 - 16) = 4.99015 eV 2 --> A + e( 15 - 16) = 4.99015 eV 2 --> B + e( 17 - 18) = 5.11714 eV 2 --> A + e( 17 - 18) = 5.11714 eV 2 --> B + e( 19 - 20) = 5.70818 eV 2 --> A + e( 19 - 20) = 5.70818 eV 2 --> B + e( 21 - 22) = 5.82986 eV 2 --> A + e( 21 - 22) = 5.82986 eV 2 --> B + e( 23 - 24) = 8.85816 eV 2 --> A + e( 23 - 24) = 8.85816 eV 2 --> B + e( 25 - 26) = 9.26134 eV 2 --> A + e( 25 - 26) = 9.26134 eV 2 --> B + e( 27 - 28) = 9.27297 eV 2 --> A + e( 27 - 28) = 9.27297 eV 2 --> B + e( 29 - 30) = 10.32838 eV 2 --> A + e( 29 - 30) = 10.32838 eV 2 --> B + e( 31 - 32) = 10.41670 eV 2 --> A + e( 31 - 32) = 10.41670 eV 2 --> B + e( 33 - 34) = 17.87188 eV 2 --> A + e( 33 - 34) = 17.87188 eV 2 --> B + e( 35 - 36) = 21.33392 eV 2 --> A + e( 35 - 36) = 21.33392 eV 2 --> B + e( 37 - 38) = 21.40689 eV 2 --> A + e( 37 - 38) = 21.40689 eV 2 --> B + e( 39 - 40) = 23.37313 eV 2 --> A + e( 39 - 40) = 23.37313 eV 2 --> B + e( 41 - 42) = 23.50967 eV 2 --> A + e( 41 - 42) = 23.50967 eV 2 --> B + e( 43 - 44) = 23.69142 eV 2 --> A + e( 43 - 44) = 23.69142 eV 2 --> B + e( 45 - 46) = 24.01810 eV 2 --> A + e( 45 - 46) = 24.01810 eV 2 --> B + e( 47 - 48) = 24.12687 eV 2 --> A + e( 47 - 48) = 24.12687 eV 2 --> B + e( 49 - 50) = 25.02727 eV 2 --> A + e( 49 - 50) = 25.02727 eV 2 --> B + e( 51 - 52) = 25.02933 eV 2 --> A + e( 51 - 52) = 25.02933 eV 2 --> B + e( 53 - 54) = 25.71911 eV 2 --> A + e( 53 - 54) = 25.71911 eV 2 --> B + e( 55 - 56) = 25.72327 eV 2 --> A + e( 55 - 56) = 25.72327 eV 2 --> B + e( 57 - 58) = 25.77524 eV 2 --> A + e( 57 - 58) = 25.77524 eV 2 --> B + e( 59 - 60) = 25.88015 eV 2 --> A + e( 59 - 60) = 25.88015 eV 2 --> B + e( 61 - 62) = 27.30522 eV 2 --> A + e( 61 - 62) = 27.30522 eV 2 --> B + e( 63 - 64) = 27.34366 eV 2 --> A + e( 63 - 64) = 27.34366 eV 2 --> B + e( 65 - 66) = 33.00000 eV 2 --> A + e( 65 - 66) = 33.00000 eV 2 --> B + e( 67 - 68) = 33.17200 eV 2 --> A + e( 67 - 68) = 33.17200 eV 2 --> B + e( 69 - 70) = 33.57581 eV 2 --> A + e( 69 - 70) = 33.57581 eV 2 --> B + e( 71 - 72) = 34.26950 eV 2 --> A + e( 71 - 72) = 34.26950 eV 2 --> B + e( 73 - 74) = 34.36533 eV 2 --> A + e( 73 - 74) = 34.36533 eV 2 --> B + e( 75 - 76) = 34.67766 eV 2 --> A + e( 75 - 76) = 34.67766 eV 2 --> B + e( 77 - 78) = 34.88157 eV 2 --> A + e( 77 - 78) = 34.88157 eV 2 --> B + e( 79 - 80) = 35.58397 eV 2 --> A + e( 79 - 80) = 35.58397 eV 2 --> B + e( 81 - 82) = 38.13963 eV 2 --> A + e( 81 - 82) = 38.13963 eV 2 --> B + e( 83 - 84) = 38.18539 eV 2 --> A + e( 83 - 84) = 38.18539 eV 2 --> B + e( 85 - 86) = 43.13801 eV 2 --> A + e( 85 - 86) = 43.13801 eV 2 --> B + e( 87 - 88) = 43.81076 eV 2 --> A + e( 87 - 88) = 43.81076 eV 2 --> B + e( 89 - 90) = 44.04385 eV 2 --> A + e( 89 - 90) = 44.04385 eV 2 --> B + e( 91 - 92) = 46.07467 eV 2 --> A + e( 91 - 92) = 46.07467 eV 2 --> B + e( 93 - 94) = 46.07780 eV 2 --> A + e( 93 - 94) = 46.07780 eV 2 --> B + e( 95 - 96) = 46.69873 eV 2 --> A + e( 95 - 96) = 46.69873 eV 2 --> B + e( 97 - 98) = 46.71216 eV 2 --> A + e( 97 - 98) = 46.71216 eV 2 --> B + e( 99 -100) = 49.16997 eV 2 --> A + e( 99 -100) = 49.16997 eV 2 --> B + e(101 -102) = 49.30926 eV 2 --> A + e(101 -102) = 49.30926 eV 2 --> B + e(103 -104) = 49.52304 eV 2 --> A + e(103 -104) = 49.52304 eV 2 --> B + e(105 -106) = 54.55762 eV 2 --> A + e(105 -106) = 54.55762 eV 2 --> B + e(107 -108) = 54.56086 eV 2 --> A + e(107 -108) = 54.56086 eV 2 --> B + e(109 -110) = 54.95526 eV 2 --> A + e(109 -110) = 54.95526 eV 2 --> B + e(111 -112) = 55.17780 eV 2 --> A + e(111 -112) = 55.17780 eV 2 --> B + e(113 -114) = 55.77950 eV 2 --> A + e(113 -114) = 55.77950 eV 2 --> B + e(115 -116) = 55.89138 eV 2 --> A + e(115 -116) = 55.89138 eV 2 --> B + e(117 -118) = 56.05759 eV 2 --> A + e(117 -118) = 56.05759 eV 2 --> B + e(119 -120) = 56.13046 eV 2 --> A + e(119 -120) = 56.13046 eV 2 --> B + e(121 -122) = 56.55131 eV 2 --> A + e(121 -122) = 56.55131 eV 2 --> B + e(123 -124) = 56.90438 eV 2 --> A + e(123 -124) = 56.90438 eV 2 --> B + e(125 -126) = 58.87626 eV 2 --> A + e(125 -126) = 58.87626 eV 2 --> B + e(127 -128) = 59.11689 eV 2 --> A + e(127 -128) = 59.11689 eV 2 --> B + e(129 -130) = 59.31073 eV 2 --> A + e(129 -130) = 59.31073 eV 2 --> B + e(131 -132) = 61.55888 eV 2 --> A + e(131 -132) = 61.55888 eV 2 --> B + e(133 -134) = 61.61646 eV 2 --> A + e(133 -134) = 61.61646 eV 2 --> B + e(135 -136) = 64.21603 eV 2 --> A + e(135 -136) = 64.21603 eV 2 --> B + e(137 -138) = 64.65872 eV 2 --> A + e(137 -138) = 64.65872 eV 2 --> B + e(139 -140) = 64.90222 eV 2 --> A + e(139 -140) = 64.90222 eV 2 --> B + e(141 -142) = 66.50421 eV 2 --> A + e(141 -142) = 66.50421 eV 2 --> B + e(143 -144) = 68.37340 eV 2 --> A + e(143 -144) = 68.37340 eV 2 --> B + e(145 -146) = 68.39436 eV 2 --> A + e(145 -146) = 68.39436 eV 2 --> B + e(147 -148) = 68.53313 eV 2 --> A + e(147 -148) = 68.53313 eV 2 --> B + e(149 -150) = 68.90745 eV 2 --> A + e(149 -150) = 68.90745 eV 2 --> B + e(151 -152) = 69.21517 eV 2 --> A + e(151 -152) = 69.21517 eV 2 --> B + e(153 -154) = 69.27219 eV 2 --> A + e(153 -154) = 69.27219 eV 2 --> B + e(155 -156) = 69.61304 eV 2 --> A + e(155 -156) = 69.61304 eV 2 --> B + e(157 -158) = 69.69960 eV 2 --> A + e(157 -158) = 69.69960 eV 2 --> B + e(159 -160) = 70.73830 eV 2 --> A + e(159 -160) = 70.73830 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82702 eV 2 --> A + e( 1 - 2) = -5.82702 eV 2 --> B + e( 3 - 4) = -3.78554 eV 2 --> A + e( 3 - 4) = -3.78554 eV 2 --> B + e( 5 - 6) = -3.50270 eV 2 --> A + e( 5 - 6) = -3.50270 eV 2 --> B + e( 7 - 8) = 1.25670 eV 2 --> A + e( 7 - 8) = 1.25670 eV 2 --> B + e( 9 - 10) = 1.52364 eV 2 --> A + e( 9 - 10) = 1.52364 eV 2 --> B + e( 11 - 12) = 4.54131 eV 2 --> A + e( 11 - 12) = 4.54131 eV 2 --> B + e( 13 - 14) = 4.80658 eV 2 --> A + e( 13 - 14) = 4.80658 eV 2 --> B + e( 15 - 16) = 4.93150 eV 2 --> A + e( 15 - 16) = 4.93150 eV 2 --> B + e( 17 - 18) = 5.18537 eV 2 --> A + e( 17 - 18) = 5.18537 eV 2 --> B + e( 19 - 20) = 5.64884 eV 2 --> A + e( 19 - 20) = 5.64884 eV 2 --> B + e( 21 - 22) = 5.89216 eV 2 --> A + e( 21 - 22) = 5.89216 eV 2 --> B + e( 23 - 24) = 8.82921 eV 2 --> A + e( 23 - 24) = 8.82921 eV 2 --> B + e( 25 - 26) = 9.25535 eV 2 --> A + e( 25 - 26) = 9.25535 eV 2 --> B + e( 27 - 28) = 9.29927 eV 2 --> A + e( 27 - 28) = 9.29927 eV 2 --> B + e( 29 - 30) = 10.27966 eV 2 --> A + e( 29 - 30) = 10.27966 eV 2 --> B + e( 31 - 32) = 10.45630 eV 2 --> A + e( 31 - 32) = 10.45630 eV 2 --> B + e( 33 - 34) = 17.88049 eV 2 --> A + e( 33 - 34) = 17.88049 eV 2 --> B + e( 35 - 36) = 21.30255 eV 2 --> A + e( 35 - 36) = 21.30255 eV 2 --> B + e( 37 - 38) = 21.44836 eV 2 --> A + e( 37 - 38) = 21.44836 eV 2 --> B + e( 39 - 40) = 23.29667 eV 2 --> A + e( 39 - 40) = 23.29667 eV 2 --> B + e( 41 - 42) = 23.56997 eV 2 --> A + e( 41 - 42) = 23.56997 eV 2 --> B + e( 43 - 44) = 23.69698 eV 2 --> A + e( 43 - 44) = 23.69698 eV 2 --> B + e( 45 - 46) = 23.95557 eV 2 --> A + e( 45 - 46) = 23.95557 eV 2 --> B + e( 47 - 48) = 24.17292 eV 2 --> A + e( 47 - 48) = 24.17292 eV 2 --> B + e( 49 - 50) = 25.02097 eV 2 --> A + e( 49 - 50) = 25.02097 eV 2 --> B + e( 51 - 52) = 25.02920 eV 2 --> A + e( 51 - 52) = 25.02920 eV 2 --> B + e( 53 - 54) = 25.64646 eV 2 --> A + e( 53 - 54) = 25.64646 eV 2 --> B + e( 55 - 56) = 25.70688 eV 2 --> A + e( 55 - 56) = 25.70688 eV 2 --> B + e( 57 - 58) = 25.81165 eV 2 --> A + e( 57 - 58) = 25.81165 eV 2 --> B + e( 59 - 60) = 25.96808 eV 2 --> A + e( 59 - 60) = 25.96808 eV 2 --> B + e( 61 - 62) = 27.27847 eV 2 --> A + e( 61 - 62) = 27.27847 eV 2 --> B + e( 63 - 64) = 27.35549 eV 2 --> A + e( 63 - 64) = 27.35549 eV 2 --> B + e( 65 - 66) = 32.91264 eV 2 --> A + e( 65 - 66) = 32.91264 eV 2 --> B + e( 67 - 68) = 33.25641 eV 2 --> A + e( 67 - 68) = 33.25641 eV 2 --> B + e( 69 - 70) = 33.57921 eV 2 --> A + e( 69 - 70) = 33.57921 eV 2 --> B + e( 71 - 72) = 34.22961 eV 2 --> A + e( 71 - 72) = 34.22961 eV 2 --> B + e( 73 - 74) = 34.42107 eV 2 --> A + e( 73 - 74) = 34.42107 eV 2 --> B + e( 75 - 76) = 34.57258 eV 2 --> A + e( 75 - 76) = 34.57258 eV 2 --> B + e( 77 - 78) = 34.97847 eV 2 --> A + e( 77 - 78) = 34.97847 eV 2 --> B + e( 79 - 80) = 35.58200 eV 2 --> A + e( 79 - 80) = 35.58200 eV 2 --> B + e( 81 - 82) = 38.11951 eV 2 --> A + e( 81 - 82) = 38.11951 eV 2 --> B + e( 83 - 84) = 38.21085 eV 2 --> A + e( 83 - 84) = 38.21085 eV 2 --> B + e( 85 - 86) = 43.10884 eV 2 --> A + e( 85 - 86) = 43.10884 eV 2 --> B + e( 87 - 88) = 43.69081 eV 2 --> A + e( 87 - 88) = 43.69081 eV 2 --> B + e( 89 - 90) = 44.15734 eV 2 --> A + e( 89 - 90) = 44.15734 eV 2 --> B + e( 91 - 92) = 46.06878 eV 2 --> A + e( 91 - 92) = 46.06878 eV 2 --> B + e( 93 - 94) = 46.08099 eV 2 --> A + e( 93 - 94) = 46.08099 eV 2 --> B + e( 95 - 96) = 46.69286 eV 2 --> A + e( 95 - 96) = 46.69286 eV 2 --> B + e( 97 - 98) = 46.71969 eV 2 --> A + e( 97 - 98) = 46.71969 eV 2 --> B + e( 99 -100) = 49.20323 eV 2 --> A + e( 99 -100) = 49.20323 eV 2 --> B + e(101 -102) = 49.21729 eV 2 --> A + e(101 -102) = 49.21729 eV 2 --> B + e(103 -104) = 49.63064 eV 2 --> A + e(103 -104) = 49.63064 eV 2 --> B + e(105 -106) = 54.54993 eV 2 --> A + e(105 -106) = 54.54993 eV 2 --> B + e(107 -108) = 54.56290 eV 2 --> A + e(107 -108) = 54.56290 eV 2 --> B + e(109 -110) = 54.83926 eV 2 --> A + e(109 -110) = 54.83926 eV 2 --> B + e(111 -112) = 55.27062 eV 2 --> A + e(111 -112) = 55.27062 eV 2 --> B + e(113 -114) = 55.74882 eV 2 --> A + e(113 -114) = 55.74882 eV 2 --> B + e(115 -116) = 55.95895 eV 2 --> A + e(115 -116) = 55.95895 eV 2 --> B + e(117 -118) = 56.02069 eV 2 --> A + e(117 -118) = 56.02069 eV 2 --> B + e(119 -120) = 56.16647 eV 2 --> A + e(119 -120) = 56.16647 eV 2 --> B + e(121 -122) = 56.37662 eV 2 --> A + e(121 -122) = 56.37662 eV 2 --> B + e(123 -124) = 57.08190 eV 2 --> A + e(123 -124) = 57.08190 eV 2 --> B + e(125 -126) = 58.73697 eV 2 --> A + e(125 -126) = 58.73697 eV 2 --> B + e(127 -128) = 59.21042 eV 2 --> A + e(127 -128) = 59.21042 eV 2 --> B + e(129 -130) = 59.30680 eV 2 --> A + e(129 -130) = 59.30680 eV 2 --> B + e(131 -132) = 61.56079 eV 2 --> A + e(131 -132) = 61.56079 eV 2 --> B + e(133 -134) = 61.66942 eV 2 --> A + e(133 -134) = 61.66942 eV 2 --> B + e(135 -136) = 64.21886 eV 2 --> A + e(135 -136) = 64.21886 eV 2 --> B + e(137 -138) = 64.51167 eV 2 --> A + e(137 -138) = 64.51167 eV 2 --> B + e(139 -140) = 65.00044 eV 2 --> A + e(139 -140) = 65.00044 eV 2 --> B + e(141 -142) = 66.51441 eV 2 --> A + e(141 -142) = 66.51441 eV 2 --> B + e(143 -144) = 68.23048 eV 2 --> A + e(143 -144) = 68.23048 eV 2 --> B + e(145 -146) = 68.39819 eV 2 --> A + e(145 -146) = 68.39819 eV 2 --> B + e(147 -148) = 68.50340 eV 2 --> A + e(147 -148) = 68.50340 eV 2 --> B + e(149 -150) = 69.12177 eV 2 --> A + e(149 -150) = 69.12177 eV 2 --> B + e(151 -152) = 69.16389 eV 2 --> A + e(151 -152) = 69.16389 eV 2 --> B + e(153 -154) = 69.27020 eV 2 --> A + e(153 -154) = 69.27020 eV 2 --> B + e(155 -156) = 69.56059 eV 2 --> A + e(155 -156) = 69.56059 eV 2 --> B + e(157 -158) = 69.73377 eV 2 --> A + e(157 -158) = 69.73377 eV 2 --> B + e(159 -160) = 70.68782 eV 2 --> A + e(159 -160) = 70.68782 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.82391 eV 2 --> A + e( 1 - 2) = -5.82391 eV 2 --> B + e( 3 - 4) = -3.85368 eV 2 --> A + e( 3 - 4) = -3.85368 eV 2 --> B + e( 5 - 6) = -3.42949 eV 2 --> A + e( 5 - 6) = -3.42949 eV 2 --> B + e( 7 - 8) = 1.18584 eV 2 --> A + e( 7 - 8) = 1.18584 eV 2 --> B + e( 9 - 10) = 1.58648 eV 2 --> A + e( 9 - 10) = 1.58648 eV 2 --> B + e( 11 - 12) = 4.47653 eV 2 --> A + e( 11 - 12) = 4.47653 eV 2 --> B + e( 13 - 14) = 4.87439 eV 2 --> A + e( 13 - 14) = 4.87439 eV 2 --> B + e( 15 - 16) = 4.87614 eV 2 --> A + e( 15 - 16) = 4.87614 eV 2 --> B + e( 17 - 18) = 5.25667 eV 2 --> A + e( 17 - 18) = 5.25667 eV 2 --> B + e( 19 - 20) = 5.59055 eV 2 --> A + e( 19 - 20) = 5.59055 eV 2 --> B + e( 21 - 22) = 5.95538 eV 2 --> A + e( 21 - 22) = 5.95538 eV 2 --> B + e( 23 - 24) = 8.78710 eV 2 --> A + e( 23 - 24) = 8.78710 eV 2 --> B + e( 25 - 26) = 9.24541 eV 2 --> A + e( 25 - 26) = 9.24541 eV 2 --> B + e( 27 - 28) = 9.33698 eV 2 --> A + e( 27 - 28) = 9.33698 eV 2 --> B + e( 29 - 30) = 10.22792 eV 2 --> A + e( 29 - 30) = 10.22792 eV 2 --> B + e( 31 - 32) = 10.49288 eV 2 --> A + e( 31 - 32) = 10.49288 eV 2 --> B + e( 33 - 34) = 17.89483 eV 2 --> A + e( 33 - 34) = 17.89483 eV 2 --> B + e( 35 - 36) = 21.27467 eV 2 --> A + e( 35 - 36) = 21.27467 eV 2 --> B + e( 37 - 38) = 21.49307 eV 2 --> A + e( 37 - 38) = 21.49307 eV 2 --> B + e( 39 - 40) = 23.21474 eV 2 --> A + e( 39 - 40) = 23.21474 eV 2 --> B + e( 41 - 42) = 23.62522 eV 2 --> A + e( 41 - 42) = 23.62522 eV 2 --> B + e( 43 - 44) = 23.70624 eV 2 --> A + e( 43 - 44) = 23.70624 eV 2 --> B + e( 45 - 46) = 23.88909 eV 2 --> A + e( 45 - 46) = 23.88909 eV 2 --> B + e( 47 - 48) = 24.21317 eV 2 --> A + e( 47 - 48) = 24.21317 eV 2 --> B + e( 49 - 50) = 25.01049 eV 2 --> A + e( 49 - 50) = 25.01049 eV 2 --> B + e( 51 - 52) = 25.02898 eV 2 --> A + e( 51 - 52) = 25.02898 eV 2 --> B + e( 53 - 54) = 25.57921 eV 2 --> A + e( 53 - 54) = 25.57921 eV 2 --> B + e( 55 - 56) = 25.69682 eV 2 --> A + e( 55 - 56) = 25.69682 eV 2 --> B + e( 57 - 58) = 25.85513 eV 2 --> A + e( 57 - 58) = 25.85513 eV 2 --> B + e( 59 - 60) = 26.06052 eV 2 --> A + e( 59 - 60) = 26.06052 eV 2 --> B + e( 61 - 62) = 27.24669 eV 2 --> A + e( 61 - 62) = 27.24669 eV 2 --> B + e( 63 - 64) = 27.36255 eV 2 --> A + e( 63 - 64) = 27.36255 eV 2 --> B + e( 65 - 66) = 32.82457 eV 2 --> A + e( 65 - 66) = 32.82457 eV 2 --> B + e( 67 - 68) = 33.33962 eV 2 --> A + e( 67 - 68) = 33.33962 eV 2 --> B + e( 69 - 70) = 33.58485 eV 2 --> A + e( 69 - 70) = 33.58485 eV 2 --> B + e( 71 - 72) = 34.19508 eV 2 --> A + e( 71 - 72) = 34.19508 eV 2 --> B + e( 73 - 74) = 34.46557 eV 2 --> A + e( 73 - 74) = 34.46557 eV 2 --> B + e( 75 - 76) = 34.48180 eV 2 --> A + e( 75 - 76) = 34.48180 eV 2 --> B + e( 77 - 78) = 35.07465 eV 2 --> A + e( 77 - 78) = 35.07465 eV 2 --> B + e( 79 - 80) = 35.57873 eV 2 --> A + e( 79 - 80) = 35.57873 eV 2 --> B + e( 81 - 82) = 38.10140 eV 2 --> A + e( 81 - 82) = 38.10140 eV 2 --> B + e( 83 - 84) = 38.23795 eV 2 --> A + e( 83 - 84) = 38.23795 eV 2 --> B + e( 85 - 86) = 43.06084 eV 2 --> A + e( 85 - 86) = 43.06084 eV 2 --> B + e( 87 - 88) = 43.56942 eV 2 --> A + e( 87 - 88) = 43.56942 eV 2 --> B + e( 89 - 90) = 44.26874 eV 2 --> A + e( 89 - 90) = 44.26874 eV 2 --> B + e( 91 - 92) = 46.05997 eV 2 --> A + e( 91 - 92) = 46.05997 eV 2 --> B + e( 93 - 94) = 46.08628 eV 2 --> A + e( 93 - 94) = 46.08628 eV 2 --> B + e( 95 - 96) = 46.68752 eV 2 --> A + e( 95 - 96) = 46.68752 eV 2 --> B + e( 97 - 98) = 46.72772 eV 2 --> A + e( 97 - 98) = 46.72772 eV 2 --> B + e( 99 -100) = 49.09787 eV 2 --> A + e( 99 -100) = 49.09787 eV 2 --> B + e(101 -102) = 49.29453 eV 2 --> A + e(101 -102) = 49.29453 eV 2 --> B + e(103 -104) = 49.73861 eV 2 --> A + e(103 -104) = 49.73861 eV 2 --> B + e(105 -106) = 54.53720 eV 2 --> A + e(105 -106) = 54.53720 eV 2 --> B + e(107 -108) = 54.56629 eV 2 --> A + e(107 -108) = 54.56629 eV 2 --> B + e(109 -110) = 54.72377 eV 2 --> A + e(109 -110) = 54.72377 eV 2 --> B + e(111 -112) = 55.33137 eV 2 --> A + e(111 -112) = 55.33137 eV 2 --> B + e(113 -114) = 55.75468 eV 2 --> A + e(113 -114) = 55.75468 eV 2 --> B + e(115 -116) = 55.98346 eV 2 --> A + e(115 -116) = 55.98346 eV 2 --> B + e(117 -118) = 56.03066 eV 2 --> A + e(117 -118) = 56.03066 eV 2 --> B + e(119 -120) = 56.20225 eV 2 --> A + e(119 -120) = 56.20225 eV 2 --> B + e(121 -122) = 56.20404 eV 2 --> A + e(121 -122) = 56.20404 eV 2 --> B + e(123 -124) = 57.25905 eV 2 --> A + e(123 -124) = 57.25905 eV 2 --> B + e(125 -126) = 58.58979 eV 2 --> A + e(125 -126) = 58.58979 eV 2 --> B + e(127 -128) = 59.28190 eV 2 --> A + e(127 -128) = 59.28190 eV 2 --> B + e(129 -130) = 59.30025 eV 2 --> A + e(129 -130) = 59.30025 eV 2 --> B + e(131 -132) = 61.58866 eV 2 --> A + e(131 -132) = 61.58866 eV 2 --> B + e(133 -134) = 61.73428 eV 2 --> A + e(133 -134) = 61.73428 eV 2 --> B + e(135 -136) = 64.22359 eV 2 --> A + e(135 -136) = 64.22359 eV 2 --> B + e(137 -138) = 64.34717 eV 2 --> A + e(137 -138) = 64.34717 eV 2 --> B + e(139 -140) = 65.08461 eV 2 --> A + e(139 -140) = 65.08461 eV 2 --> B + e(141 -142) = 66.53134 eV 2 --> A + e(141 -142) = 66.53134 eV 2 --> B + e(143 -144) = 68.04114 eV 2 --> A + e(143 -144) = 68.04114 eV 2 --> B + e(145 -146) = 68.41149 eV 2 --> A + e(145 -146) = 68.41149 eV 2 --> B + e(147 -148) = 68.53884 eV 2 --> A + e(147 -148) = 68.53884 eV 2 --> B + e(149 -150) = 69.10269 eV 2 --> A + e(149 -150) = 69.10269 eV 2 --> B + e(151 -152) = 69.24477 eV 2 --> A + e(151 -152) = 69.24477 eV 2 --> B + e(153 -154) = 69.33640 eV 2 --> A + e(153 -154) = 69.33640 eV 2 --> B + e(155 -156) = 69.50198 eV 2 --> A + e(155 -156) = 69.50198 eV 2 --> B + e(157 -158) = 69.76192 eV 2 --> A + e(157 -158) = 69.76192 eV 2 --> B + e(159 -160) = 70.66179 eV 2 --> A + e(159 -160) = 70.66179 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.81955 eV 2 --> A + e( 1 - 2) = -5.81955 eV 2 --> B + e( 3 - 4) = -3.92079 eV 2 --> A + e( 3 - 4) = -3.92079 eV 2 --> B + e( 5 - 6) = -3.35530 eV 2 --> A + e( 5 - 6) = -3.35530 eV 2 --> B + e( 7 - 8) = 1.11332 eV 2 --> A + e( 7 - 8) = 1.11332 eV 2 --> B + e( 9 - 10) = 1.64780 eV 2 --> A + e( 9 - 10) = 1.64780 eV 2 --> B + e( 11 - 12) = 4.41238 eV 2 --> A + e( 11 - 12) = 4.41238 eV 2 --> B + e( 13 - 14) = 4.82388 eV 2 --> A + e( 13 - 14) = 4.82388 eV 2 --> B + e( 15 - 16) = 4.94245 eV 2 --> A + e( 15 - 16) = 4.94245 eV 2 --> B + e( 17 - 18) = 5.33095 eV 2 --> A + e( 17 - 18) = 5.33095 eV 2 --> B + e( 19 - 20) = 5.53332 eV 2 --> A + e( 19 - 20) = 5.53332 eV 2 --> B + e( 21 - 22) = 6.01927 eV 2 --> A + e( 21 - 22) = 6.01927 eV 2 --> B + e( 23 - 24) = 8.73640 eV 2 --> A + e( 23 - 24) = 8.73640 eV 2 --> B + e( 25 - 26) = 9.23155 eV 2 --> A + e( 25 - 26) = 9.23155 eV 2 --> B + e( 27 - 28) = 9.38153 eV 2 --> A + e( 27 - 28) = 9.38153 eV 2 --> B + e( 29 - 30) = 10.17317 eV 2 --> A + e( 29 - 30) = 10.17317 eV 2 --> B + e( 31 - 32) = 10.52634 eV 2 --> A + e( 31 - 32) = 10.52634 eV 2 --> B + e( 33 - 34) = 17.91483 eV 2 --> A + e( 33 - 34) = 17.91483 eV 2 --> B + e( 35 - 36) = 21.25030 eV 2 --> A + e( 35 - 36) = 21.25030 eV 2 --> B + e( 37 - 38) = 21.54032 eV 2 --> A + e( 37 - 38) = 21.54032 eV 2 --> B + e( 39 - 40) = 23.12733 eV 2 --> A + e( 39 - 40) = 23.12733 eV 2 --> B + e( 41 - 42) = 23.67571 eV 2 --> A + e( 41 - 42) = 23.67571 eV 2 --> B + e( 43 - 44) = 23.71917 eV 2 --> A + e( 43 - 44) = 23.71917 eV 2 --> B + e( 45 - 46) = 23.81865 eV 2 --> A + e( 45 - 46) = 23.81865 eV 2 --> B + e( 47 - 48) = 24.24509 eV 2 --> A + e( 47 - 48) = 24.24509 eV 2 --> B + e( 49 - 50) = 24.99586 eV 2 --> A + e( 49 - 50) = 24.99586 eV 2 --> B + e( 51 - 52) = 25.02868 eV 2 --> A + e( 51 - 52) = 25.02868 eV 2 --> B + e( 53 - 54) = 25.51664 eV 2 --> A + e( 53 - 54) = 25.51664 eV 2 --> B + e( 55 - 56) = 25.69228 eV 2 --> A + e( 55 - 56) = 25.69228 eV 2 --> B + e( 57 - 58) = 25.90542 eV 2 --> A + e( 57 - 58) = 25.90542 eV 2 --> B + e( 59 - 60) = 26.15703 eV 2 --> A + e( 59 - 60) = 26.15703 eV 2 --> B + e( 61 - 62) = 27.20946 eV 2 --> A + e( 61 - 62) = 27.20946 eV 2 --> B + e( 63 - 64) = 27.36496 eV 2 --> A + e( 63 - 64) = 27.36496 eV 2 --> B + e( 65 - 66) = 32.73594 eV 2 --> A + e( 65 - 66) = 32.73594 eV 2 --> B + e( 67 - 68) = 33.42002 eV 2 --> A + e( 67 - 68) = 33.42002 eV 2 --> B + e( 69 - 70) = 33.59268 eV 2 --> A + e( 69 - 70) = 33.59268 eV 2 --> B + e( 71 - 72) = 34.16587 eV 2 --> A + e( 71 - 72) = 34.16587 eV 2 --> B + e( 73 - 74) = 34.35499 eV 2 --> A + e( 73 - 74) = 34.35499 eV 2 --> B + e( 75 - 76) = 34.54727 eV 2 --> A + e( 75 - 76) = 34.54727 eV 2 --> B + e( 77 - 78) = 35.16818 eV 2 --> A + e( 77 - 78) = 35.16818 eV 2 --> B + e( 79 - 80) = 35.57414 eV 2 --> A + e( 79 - 80) = 35.57414 eV 2 --> B + e( 81 - 82) = 38.08430 eV 2 --> A + e( 81 - 82) = 38.08430 eV 2 --> B + e( 83 - 84) = 38.26666 eV 2 --> A + e( 83 - 84) = 38.26666 eV 2 --> B + e( 85 - 86) = 42.99494 eV 2 --> A + e( 85 - 86) = 42.99494 eV 2 --> B + e( 87 - 88) = 43.44607 eV 2 --> A + e( 87 - 88) = 43.44607 eV 2 --> B + e( 89 - 90) = 44.37772 eV 2 --> A + e( 89 - 90) = 44.37772 eV 2 --> B + e( 91 - 92) = 46.04946 eV 2 --> A + e( 91 - 92) = 46.04946 eV 2 --> B + e( 93 - 94) = 46.09366 eV 2 --> A + e( 93 - 94) = 46.09366 eV 2 --> B + e( 95 - 96) = 46.68268 eV 2 --> A + e( 95 - 96) = 46.68268 eV 2 --> B + e( 97 - 98) = 46.73594 eV 2 --> A + e( 97 - 98) = 46.73594 eV 2 --> B + e( 99 -100) = 48.99308 eV 2 --> A + e( 99 -100) = 48.99308 eV 2 --> B + e(101 -102) = 49.39955 eV 2 --> A + e(101 -102) = 49.39955 eV 2 --> B + e(103 -104) = 49.84688 eV 2 --> A + e(103 -104) = 49.84688 eV 2 --> B + e(105 -106) = 54.51953 eV 2 --> A + e(105 -106) = 54.51953 eV 2 --> B + e(107 -108) = 54.57105 eV 2 --> A + e(107 -108) = 54.57105 eV 2 --> B + e(109 -110) = 54.60972 eV 2 --> A + e(109 -110) = 54.60972 eV 2 --> B + e(111 -112) = 55.34735 eV 2 --> A + e(111 -112) = 55.34735 eV 2 --> B + e(113 -114) = 55.80978 eV 2 --> A + e(113 -114) = 55.80978 eV 2 --> B + e(115 -116) = 55.94584 eV 2 --> A + e(115 -116) = 55.94584 eV 2 --> B + e(117 -118) = 56.03369 eV 2 --> A + e(117 -118) = 56.03369 eV 2 --> B + e(119 -120) = 56.10491 eV 2 --> A + e(119 -120) = 56.10491 eV 2 --> B + e(121 -122) = 56.23785 eV 2 --> A + e(121 -122) = 56.23785 eV 2 --> B + e(123 -124) = 57.43360 eV 2 --> A + e(123 -124) = 57.43360 eV 2 --> B + e(125 -126) = 58.43775 eV 2 --> A + e(125 -126) = 58.43775 eV 2 --> B + e(127 -128) = 59.29109 eV 2 --> A + e(127 -128) = 59.29109 eV 2 --> B + e(129 -130) = 59.32906 eV 2 --> A + e(129 -130) = 59.32906 eV 2 --> B + e(131 -132) = 61.64386 eV 2 --> A + e(131 -132) = 61.64386 eV 2 --> B + e(133 -134) = 61.80599 eV 2 --> A + e(133 -134) = 61.80599 eV 2 --> B + e(135 -136) = 64.16491 eV 2 --> A + e(135 -136) = 64.16491 eV 2 --> B + e(137 -138) = 64.23020 eV 2 --> A + e(137 -138) = 64.23020 eV 2 --> B + e(139 -140) = 65.15621 eV 2 --> A + e(139 -140) = 65.15621 eV 2 --> B + e(141 -142) = 66.55492 eV 2 --> A + e(141 -142) = 66.55492 eV 2 --> B + e(143 -144) = 67.85094 eV 2 --> A + e(143 -144) = 67.85094 eV 2 --> B + e(145 -146) = 68.43461 eV 2 --> A + e(145 -146) = 68.43461 eV 2 --> B + e(147 -148) = 68.59389 eV 2 --> A + e(147 -148) = 68.59389 eV 2 --> B + e(149 -150) = 69.03437 eV 2 --> A + e(149 -150) = 69.03437 eV 2 --> B + e(151 -152) = 69.19628 eV 2 --> A + e(151 -152) = 69.19628 eV 2 --> B + e(153 -154) = 69.43721 eV 2 --> A + e(153 -154) = 69.43721 eV 2 --> B + e(155 -156) = 69.54750 eV 2 --> A + e(155 -156) = 69.54750 eV 2 --> B + e(157 -158) = 69.78298 eV 2 --> A + e(157 -158) = 69.78298 eV 2 --> B + e(159 -160) = 70.65891 eV 2 --> A + e(159 -160) = 70.65891 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.81396 eV 2 --> A + e( 1 - 2) = -5.81396 eV 2 --> B + e( 3 - 4) = -3.98662 eV 2 --> A + e( 3 - 4) = -3.98662 eV 2 --> B + e( 5 - 6) = -3.28025 eV 2 --> A + e( 5 - 6) = -3.28025 eV 2 --> B + e( 7 - 8) = 1.03922 eV 2 --> A + e( 7 - 8) = 1.03922 eV 2 --> B + e( 9 - 10) = 1.70768 eV 2 --> A + e( 9 - 10) = 1.70768 eV 2 --> B + e( 11 - 12) = 4.34876 eV 2 --> A + e( 11 - 12) = 4.34876 eV 2 --> B + e( 13 - 14) = 4.77514 eV 2 --> A + e( 13 - 14) = 4.77514 eV 2 --> B + e( 15 - 16) = 5.01073 eV 2 --> A + e( 15 - 16) = 5.01073 eV 2 --> B + e( 17 - 18) = 5.40814 eV 2 --> A + e( 17 - 18) = 5.40814 eV 2 --> B + e( 19 - 20) = 5.47694 eV 2 --> A + e( 19 - 20) = 5.47694 eV 2 --> B + e( 21 - 22) = 6.08379 eV 2 --> A + e( 21 - 22) = 6.08379 eV 2 --> B + e( 23 - 24) = 8.68010 eV 2 --> A + e( 23 - 24) = 8.68010 eV 2 --> B + e( 25 - 26) = 9.21383 eV 2 --> A + e( 25 - 26) = 9.21383 eV 2 --> B + e( 27 - 28) = 9.42992 eV 2 --> A + e( 27 - 28) = 9.42992 eV 2 --> B + e( 29 - 30) = 10.11497 eV 2 --> A + e( 29 - 30) = 10.11497 eV 2 --> B + e( 31 - 32) = 10.55693 eV 2 --> A + e( 31 - 32) = 10.55693 eV 2 --> B + e( 33 - 34) = 17.94043 eV 2 --> A + e( 33 - 34) = 17.94043 eV 2 --> B + e( 35 - 36) = 21.22929 eV 2 --> A + e( 35 - 36) = 21.22929 eV 2 --> B + e( 37 - 38) = 21.59106 eV 2 --> A + e( 37 - 38) = 21.59106 eV 2 --> B + e( 39 - 40) = 23.03509 eV 2 --> A + e( 39 - 40) = 23.03509 eV 2 --> B + e( 41 - 42) = 23.72108 eV 2 --> A + e( 41 - 42) = 23.72108 eV 2 --> B + e( 43 - 44) = 23.73577 eV 2 --> A + e( 43 - 44) = 23.73577 eV 2 --> B + e( 45 - 46) = 23.74485 eV 2 --> A + e( 45 - 46) = 23.74485 eV 2 --> B + e( 47 - 48) = 24.27390 eV 2 --> A + e( 47 - 48) = 24.27390 eV 2 --> B + e( 49 - 50) = 24.97713 eV 2 --> A + e( 49 - 50) = 24.97713 eV 2 --> B + e( 51 - 52) = 25.02830 eV 2 --> A + e( 51 - 52) = 25.02830 eV 2 --> B + e( 53 - 54) = 25.46016 eV 2 --> A + e( 53 - 54) = 25.46016 eV 2 --> B + e( 55 - 56) = 25.69290 eV 2 --> A + e( 55 - 56) = 25.69290 eV 2 --> B + e( 57 - 58) = 25.96262 eV 2 --> A + e( 57 - 58) = 25.96262 eV 2 --> B + e( 59 - 60) = 26.25650 eV 2 --> A + e( 59 - 60) = 26.25650 eV 2 --> B + e( 61 - 62) = 27.16701 eV 2 --> A + e( 61 - 62) = 27.16701 eV 2 --> B + e( 63 - 64) = 27.36203 eV 2 --> A + e( 63 - 64) = 27.36203 eV 2 --> B + e( 65 - 66) = 32.64669 eV 2 --> A + e( 65 - 66) = 32.64669 eV 2 --> B + e( 67 - 68) = 33.50099 eV 2 --> A + e( 67 - 68) = 33.50099 eV 2 --> B + e( 69 - 70) = 33.60266 eV 2 --> A + e( 69 - 70) = 33.60266 eV 2 --> B + e( 71 - 72) = 34.14181 eV 2 --> A + e( 71 - 72) = 34.14181 eV 2 --> B + e( 73 - 74) = 34.24453 eV 2 --> A + e( 73 - 74) = 34.24453 eV 2 --> B + e( 75 - 76) = 34.61708 eV 2 --> A + e( 75 - 76) = 34.61708 eV 2 --> B + e( 77 - 78) = 35.25925 eV 2 --> A + e( 77 - 78) = 35.25925 eV 2 --> B + e( 79 - 80) = 35.56825 eV 2 --> A + e( 79 - 80) = 35.56825 eV 2 --> B + e( 81 - 82) = 38.07046 eV 2 --> A + e( 81 - 82) = 38.07046 eV 2 --> B + e( 83 - 84) = 38.29693 eV 2 --> A + e( 83 - 84) = 38.29693 eV 2 --> B + e( 85 - 86) = 42.91235 eV 2 --> A + e( 85 - 86) = 42.91235 eV 2 --> B + e( 87 - 88) = 43.32101 eV 2 --> A + e( 87 - 88) = 43.32101 eV 2 --> B + e( 89 - 90) = 44.48482 eV 2 --> A + e( 89 - 90) = 44.48482 eV 2 --> B + e( 91 - 92) = 46.03862 eV 2 --> A + e( 91 - 92) = 46.03862 eV 2 --> B + e( 93 - 94) = 46.10310 eV 2 --> A + e( 93 - 94) = 46.10310 eV 2 --> B + e( 95 - 96) = 46.67829 eV 2 --> A + e( 95 - 96) = 46.67829 eV 2 --> B + e( 97 - 98) = 46.74436 eV 2 --> A + e( 97 - 98) = 46.74436 eV 2 --> B + e( 99 -100) = 48.88922 eV 2 --> A + e( 99 -100) = 48.88922 eV 2 --> B + e(101 -102) = 49.52977 eV 2 --> A + e(101 -102) = 49.52977 eV 2 --> B + e(103 -104) = 49.95530 eV 2 --> A + e(103 -104) = 49.95530 eV 2 --> B + e(105 -106) = 54.49708 eV 2 --> A + e(105 -106) = 54.49708 eV 2 --> B + e(107 -108) = 54.49850 eV 2 --> A + e(107 -108) = 54.49850 eV 2 --> B + e(109 -110) = 54.57718 eV 2 --> A + e(109 -110) = 54.57718 eV 2 --> B + e(111 -112) = 55.32672 eV 2 --> A + e(111 -112) = 55.32672 eV 2 --> B + e(113 -114) = 55.86581 eV 2 --> A + e(113 -114) = 55.86581 eV 2 --> B + e(115 -116) = 55.90439 eV 2 --> A + e(115 -116) = 55.90439 eV 2 --> B + e(117 -118) = 55.90729 eV 2 --> A + e(117 -118) = 55.90729 eV 2 --> B + e(119 -120) = 56.18234 eV 2 --> A + e(119 -120) = 56.18234 eV 2 --> B + e(121 -122) = 56.27227 eV 2 --> A + e(121 -122) = 56.27227 eV 2 --> B + e(123 -124) = 57.60436 eV 2 --> A + e(123 -124) = 57.60436 eV 2 --> B + e(125 -126) = 58.28590 eV 2 --> A + e(125 -126) = 58.28590 eV 2 --> B + e(127 -128) = 59.27932 eV 2 --> A + e(127 -128) = 59.27932 eV 2 --> B + e(129 -130) = 59.35151 eV 2 --> A + e(129 -130) = 59.35151 eV 2 --> B + e(131 -132) = 61.72673 eV 2 --> A + e(131 -132) = 61.72673 eV 2 --> B + e(133 -134) = 61.88780 eV 2 --> A + e(133 -134) = 61.88780 eV 2 --> B + e(135 -136) = 63.96582 eV 2 --> A + e(135 -136) = 63.96582 eV 2 --> B + e(137 -138) = 64.23871 eV 2 --> A + e(137 -138) = 64.23871 eV 2 --> B + e(139 -140) = 65.21642 eV 2 --> A + e(139 -140) = 65.21642 eV 2 --> B + e(141 -142) = 66.58499 eV 2 --> A + e(141 -142) = 66.58499 eV 2 --> B + e(143 -144) = 67.66698 eV 2 --> A + e(143 -144) = 67.66698 eV 2 --> B + e(145 -146) = 68.46678 eV 2 --> A + e(145 -146) = 68.46678 eV 2 --> B + e(147 -148) = 68.66225 eV 2 --> A + e(147 -148) = 68.66225 eV 2 --> B + e(149 -150) = 68.96275 eV 2 --> A + e(149 -150) = 68.96275 eV 2 --> B + e(151 -152) = 69.12774 eV 2 --> A + e(151 -152) = 69.12774 eV 2 --> B + e(153 -154) = 69.36594 eV 2 --> A + e(153 -154) = 69.36594 eV 2 --> B + e(155 -156) = 69.75089 eV 2 --> A + e(155 -156) = 69.75089 eV 2 --> B + e(157 -158) = 69.79905 eV 2 --> A + e(157 -158) = 69.79905 eV 2 --> B + e(159 -160) = 70.67603 eV 2 --> A + e(159 -160) = 70.67603 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.80712 eV 2 --> A + e( 1 - 2) = -5.80712 eV 2 --> B + e( 3 - 4) = -4.05161 eV 2 --> A + e( 3 - 4) = -4.05161 eV 2 --> B + e( 5 - 6) = -3.20431 eV 2 --> A + e( 5 - 6) = -3.20431 eV 2 --> B + e( 7 - 8) = 0.96354 eV 2 --> A + e( 7 - 8) = 0.96354 eV 2 --> B + e( 9 - 10) = 1.76615 eV 2 --> A + e( 9 - 10) = 1.76615 eV 2 --> B + e( 11 - 12) = 4.28573 eV 2 --> A + e( 11 - 12) = 4.28573 eV 2 --> B + e( 13 - 14) = 4.72953 eV 2 --> A + e( 13 - 14) = 4.72953 eV 2 --> B + e( 15 - 16) = 5.08022 eV 2 --> A + e( 15 - 16) = 5.08022 eV 2 --> B + e( 17 - 18) = 5.42176 eV 2 --> A + e( 17 - 18) = 5.42176 eV 2 --> B + e( 19 - 20) = 5.48807 eV 2 --> A + e( 19 - 20) = 5.48807 eV 2 --> B + e( 21 - 22) = 6.14962 eV 2 --> A + e( 21 - 22) = 6.14962 eV 2 --> B + e( 23 - 24) = 8.61998 eV 2 --> A + e( 23 - 24) = 8.61998 eV 2 --> B + e( 25 - 26) = 9.19234 eV 2 --> A + e( 25 - 26) = 9.19234 eV 2 --> B + e( 27 - 28) = 9.48038 eV 2 --> A + e( 27 - 28) = 9.48038 eV 2 --> B + e( 29 - 30) = 10.05414 eV 2 --> A + e( 29 - 30) = 10.05414 eV 2 --> B + e( 31 - 32) = 10.58458 eV 2 --> A + e( 31 - 32) = 10.58458 eV 2 --> B + e( 33 - 34) = 17.97155 eV 2 --> A + e( 33 - 34) = 17.97155 eV 2 --> B + e( 35 - 36) = 21.21165 eV 2 --> A + e( 35 - 36) = 21.21165 eV 2 --> B + e( 37 - 38) = 21.64489 eV 2 --> A + e( 37 - 38) = 21.64489 eV 2 --> B + e( 39 - 40) = 22.93776 eV 2 --> A + e( 39 - 40) = 22.93776 eV 2 --> B + e( 41 - 42) = 23.66698 eV 2 --> A + e( 41 - 42) = 23.66698 eV 2 --> B + e( 43 - 44) = 23.75601 eV 2 --> A + e( 43 - 44) = 23.75601 eV 2 --> B + e( 45 - 46) = 23.76268 eV 2 --> A + e( 45 - 46) = 23.76268 eV 2 --> B + e( 47 - 48) = 24.29679 eV 2 --> A + e( 47 - 48) = 24.29679 eV 2 --> B + e( 49 - 50) = 24.95437 eV 2 --> A + e( 49 - 50) = 24.95437 eV 2 --> B + e( 51 - 52) = 25.02784 eV 2 --> A + e( 51 - 52) = 25.02784 eV 2 --> B + e( 53 - 54) = 25.40864 eV 2 --> A + e( 53 - 54) = 25.40864 eV 2 --> B + e( 55 - 56) = 25.69813 eV 2 --> A + e( 55 - 56) = 25.69813 eV 2 --> B + e( 57 - 58) = 26.02513 eV 2 --> A + e( 57 - 58) = 26.02513 eV 2 --> B + e( 59 - 60) = 26.35863 eV 2 --> A + e( 59 - 60) = 26.35863 eV 2 --> B + e( 61 - 62) = 27.12046 eV 2 --> A + e( 61 - 62) = 27.12046 eV 2 --> B + e( 63 - 64) = 27.35565 eV 2 --> A + e( 63 - 64) = 27.35565 eV 2 --> B + e( 65 - 66) = 32.55691 eV 2 --> A + e( 65 - 66) = 32.55691 eV 2 --> B + e( 67 - 68) = 33.58009 eV 2 --> A + e( 67 - 68) = 33.58009 eV 2 --> B + e( 69 - 70) = 33.61471 eV 2 --> A + e( 69 - 70) = 33.61471 eV 2 --> B + e( 71 - 72) = 34.12275 eV 2 --> A + e( 71 - 72) = 34.12275 eV 2 --> B + e( 73 - 74) = 34.13203 eV 2 --> A + e( 73 - 74) = 34.13203 eV 2 --> B + e( 75 - 76) = 34.69097 eV 2 --> A + e( 75 - 76) = 34.69097 eV 2 --> B + e( 77 - 78) = 35.34600 eV 2 --> A + e( 77 - 78) = 35.34600 eV 2 --> B + e( 79 - 80) = 35.56105 eV 2 --> A + e( 79 - 80) = 35.56105 eV 2 --> B + e( 81 - 82) = 38.05936 eV 2 --> A + e( 81 - 82) = 38.05936 eV 2 --> B + e( 83 - 84) = 38.32620 eV 2 --> A + e( 83 - 84) = 38.32620 eV 2 --> B + e( 85 - 86) = 42.81449 eV 2 --> A + e( 85 - 86) = 42.81449 eV 2 --> B + e( 87 - 88) = 43.19414 eV 2 --> A + e( 87 - 88) = 43.19414 eV 2 --> B + e( 89 - 90) = 44.58951 eV 2 --> A + e( 89 - 90) = 44.58951 eV 2 --> B + e( 91 - 92) = 46.02873 eV 2 --> A + e( 91 - 92) = 46.02873 eV 2 --> B + e( 93 - 94) = 46.11453 eV 2 --> A + e( 93 - 94) = 46.11453 eV 2 --> B + e( 95 - 96) = 46.67399 eV 2 --> A + e( 95 - 96) = 46.67399 eV 2 --> B + e( 97 - 98) = 46.75345 eV 2 --> A + e( 97 - 98) = 46.75345 eV 2 --> B + e( 99 -100) = 48.78632 eV 2 --> A + e( 99 -100) = 48.78632 eV 2 --> B + e(101 -102) = 49.68247 eV 2 --> A + e(101 -102) = 49.68247 eV 2 --> B + e(103 -104) = 50.06374 eV 2 --> A + e(103 -104) = 50.06374 eV 2 --> B + e(105 -106) = 54.39043 eV 2 --> A + e(105 -106) = 54.39043 eV 2 --> B + e(107 -108) = 54.47002 eV 2 --> A + e(107 -108) = 54.47002 eV 2 --> B + e(109 -110) = 54.58469 eV 2 --> A + e(109 -110) = 54.58469 eV 2 --> B + e(111 -112) = 55.28918 eV 2 --> A + e(111 -112) = 55.28918 eV 2 --> B + e(113 -114) = 55.70039 eV 2 --> A + e(113 -114) = 55.70039 eV 2 --> B + e(115 -116) = 55.86912 eV 2 --> A + e(115 -116) = 55.86912 eV 2 --> B + e(117 -118) = 56.02141 eV 2 --> A + e(117 -118) = 56.02141 eV 2 --> B + e(119 -120) = 56.26100 eV 2 --> A + e(119 -120) = 56.26100 eV 2 --> B + e(121 -122) = 56.30717 eV 2 --> A + e(121 -122) = 56.30717 eV 2 --> B + e(123 -124) = 57.75921 eV 2 --> A + e(123 -124) = 57.75921 eV 2 --> B + e(125 -126) = 58.14554 eV 2 --> A + e(125 -126) = 58.14554 eV 2 --> B + e(127 -128) = 59.26494 eV 2 --> A + e(127 -128) = 59.26494 eV 2 --> B + e(129 -130) = 59.35014 eV 2 --> A + e(129 -130) = 59.35014 eV 2 --> B + e(131 -132) = 61.83488 eV 2 --> A + e(131 -132) = 61.83488 eV 2 --> B + e(133 -134) = 61.97440 eV 2 --> A + e(133 -134) = 61.97440 eV 2 --> B + e(135 -136) = 63.75036 eV 2 --> A + e(135 -136) = 63.75036 eV 2 --> B + e(137 -138) = 64.24912 eV 2 --> A + e(137 -138) = 64.24912 eV 2 --> B + e(139 -140) = 65.26766 eV 2 --> A + e(139 -140) = 65.26766 eV 2 --> B + e(141 -142) = 66.62140 eV 2 --> A + e(141 -142) = 66.62140 eV 2 --> B + e(143 -144) = 67.49247 eV 2 --> A + e(143 -144) = 67.49247 eV 2 --> B + e(145 -146) = 68.50746 eV 2 --> A + e(145 -146) = 68.50746 eV 2 --> B + e(147 -148) = 68.74241 eV 2 --> A + e(147 -148) = 68.74241 eV 2 --> B + e(149 -150) = 68.88887 eV 2 --> A + e(149 -150) = 68.88887 eV 2 --> B + e(151 -152) = 69.04275 eV 2 --> A + e(151 -152) = 69.04275 eV 2 --> B + e(153 -154) = 69.28784 eV 2 --> A + e(153 -154) = 69.28784 eV 2 --> B + e(155 -156) = 69.80939 eV 2 --> A + e(155 -156) = 69.80939 eV 2 --> B + e(157 -158) = 69.94453 eV 2 --> A + e(157 -158) = 69.94453 eV 2 --> B + e(159 -160) = 70.70856 eV 2 --> A + e(159 -160) = 70.70856 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.79904 eV 2 --> A + e( 1 - 2) = -5.79904 eV 2 --> B + e( 3 - 4) = -4.11553 eV 2 --> A + e( 3 - 4) = -4.11553 eV 2 --> B + e( 5 - 6) = -3.12728 eV 2 --> A + e( 5 - 6) = -3.12728 eV 2 --> B + e( 7 - 8) = 0.88633 eV 2 --> A + e( 7 - 8) = 0.88633 eV 2 --> B + e( 9 - 10) = 1.82334 eV 2 --> A + e( 9 - 10) = 1.82334 eV 2 --> B + e( 11 - 12) = 4.22350 eV 2 --> A + e( 11 - 12) = 4.22350 eV 2 --> B + e( 13 - 14) = 4.68741 eV 2 --> A + e( 13 - 14) = 4.68741 eV 2 --> B + e( 15 - 16) = 5.15029 eV 2 --> A + e( 15 - 16) = 5.15029 eV 2 --> B + e( 17 - 18) = 5.36788 eV 2 --> A + e( 17 - 18) = 5.36788 eV 2 --> B + e( 19 - 20) = 5.57074 eV 2 --> A + e( 19 - 20) = 5.57074 eV 2 --> B + e( 21 - 22) = 6.21671 eV 2 --> A + e( 21 - 22) = 6.21671 eV 2 --> B + e( 23 - 24) = 8.55779 eV 2 --> A + e( 23 - 24) = 8.55779 eV 2 --> B + e( 25 - 26) = 9.16723 eV 2 --> A + e( 25 - 26) = 9.16723 eV 2 --> B + e( 27 - 28) = 9.53249 eV 2 --> A + e( 27 - 28) = 9.53249 eV 2 --> B + e( 29 - 30) = 9.99054 eV 2 --> A + e( 29 - 30) = 9.99054 eV 2 --> B + e( 31 - 32) = 10.60959 eV 2 --> A + e( 31 - 32) = 10.60959 eV 2 --> B + e( 33 - 34) = 18.00810 eV 2 --> A + e( 33 - 34) = 18.00810 eV 2 --> B + e( 35 - 36) = 21.19802 eV 2 --> A + e( 35 - 36) = 21.19802 eV 2 --> B + e( 37 - 38) = 21.70166 eV 2 --> A + e( 37 - 38) = 21.70166 eV 2 --> B + e( 39 - 40) = 22.83588 eV 2 --> A + e( 39 - 40) = 22.83588 eV 2 --> B + e( 41 - 42) = 23.58802 eV 2 --> A + e( 41 - 42) = 23.58802 eV 2 --> B + e( 43 - 44) = 23.77985 eV 2 --> A + e( 43 - 44) = 23.77985 eV 2 --> B + e( 45 - 46) = 23.80086 eV 2 --> A + e( 45 - 46) = 23.80086 eV 2 --> B + e( 47 - 48) = 24.31552 eV 2 --> A + e( 47 - 48) = 24.31552 eV 2 --> B + e( 49 - 50) = 24.92969 eV 2 --> A + e( 49 - 50) = 24.92969 eV 2 --> B + e( 51 - 52) = 25.02742 eV 2 --> A + e( 51 - 52) = 25.02742 eV 2 --> B + e( 53 - 54) = 25.36332 eV 2 --> A + e( 53 - 54) = 25.36332 eV 2 --> B + e( 55 - 56) = 25.70753 eV 2 --> A + e( 55 - 56) = 25.70753 eV 2 --> B + e( 57 - 58) = 26.09428 eV 2 --> A + e( 57 - 58) = 26.09428 eV 2 --> B + e( 59 - 60) = 26.46427 eV 2 --> A + e( 59 - 60) = 26.46427 eV 2 --> B + e( 61 - 62) = 27.07051 eV 2 --> A + e( 61 - 62) = 27.07051 eV 2 --> B + e( 63 - 64) = 27.34529 eV 2 --> A + e( 63 - 64) = 27.34529 eV 2 --> B + e( 65 - 66) = 32.46776 eV 2 --> A + e( 65 - 66) = 32.46776 eV 2 --> B + e( 67 - 68) = 33.62876 eV 2 --> A + e( 67 - 68) = 33.62876 eV 2 --> B + e( 69 - 70) = 33.65778 eV 2 --> A + e( 69 - 70) = 33.65778 eV 2 --> B + e( 71 - 72) = 34.01861 eV 2 --> A + e( 71 - 72) = 34.01861 eV 2 --> B + e( 73 - 74) = 34.10847 eV 2 --> A + e( 73 - 74) = 34.10847 eV 2 --> B + e( 75 - 76) = 34.76868 eV 2 --> A + e( 75 - 76) = 34.76868 eV 2 --> B + e( 77 - 78) = 35.43152 eV 2 --> A + e( 77 - 78) = 35.43152 eV 2 --> B + e( 79 - 80) = 35.55255 eV 2 --> A + e( 79 - 80) = 35.55255 eV 2 --> B + e( 81 - 82) = 38.05212 eV 2 --> A + e( 81 - 82) = 38.05212 eV 2 --> B + e( 83 - 84) = 38.35975 eV 2 --> A + e( 83 - 84) = 38.35975 eV 2 --> B + e( 85 - 86) = 42.70297 eV 2 --> A + e( 85 - 86) = 42.70297 eV 2 --> B + e( 87 - 88) = 43.06566 eV 2 --> A + e( 87 - 88) = 43.06566 eV 2 --> B + e( 89 - 90) = 44.69219 eV 2 --> A + e( 89 - 90) = 44.69219 eV 2 --> B + e( 91 - 92) = 46.02121 eV 2 --> A + e( 91 - 92) = 46.02121 eV 2 --> B + e( 93 - 94) = 46.12793 eV 2 --> A + e( 93 - 94) = 46.12793 eV 2 --> B + e( 95 - 96) = 46.67029 eV 2 --> A + e( 95 - 96) = 46.67029 eV 2 --> B + e( 97 - 98) = 46.76290 eV 2 --> A + e( 97 - 98) = 46.76290 eV 2 --> B + e( 99 -100) = 48.68440 eV 2 --> A + e( 99 -100) = 48.68440 eV 2 --> B + e(101 -102) = 49.85509 eV 2 --> A + e(101 -102) = 49.85509 eV 2 --> B + e(103 -104) = 50.17243 eV 2 --> A + e(103 -104) = 50.17243 eV 2 --> B + e(105 -106) = 54.28591 eV 2 --> A + e(105 -106) = 54.28591 eV 2 --> B + e(107 -108) = 54.43860 eV 2 --> A + e(107 -108) = 54.43860 eV 2 --> B + e(109 -110) = 54.59367 eV 2 --> A + e(109 -110) = 54.59367 eV 2 --> B + e(111 -112) = 55.24492 eV 2 --> A + e(111 -112) = 55.24492 eV 2 --> B + e(113 -114) = 55.53811 eV 2 --> A + e(113 -114) = 55.53811 eV 2 --> B + e(115 -116) = 55.83079 eV 2 --> A + e(115 -116) = 55.83079 eV 2 --> B + e(117 -118) = 56.15001 eV 2 --> A + e(117 -118) = 56.15001 eV 2 --> B + e(119 -120) = 56.34106 eV 2 --> A + e(119 -120) = 56.34106 eV 2 --> B + e(121 -122) = 56.34263 eV 2 --> A + e(121 -122) = 56.34263 eV 2 --> B + e(123 -124) = 57.83274 eV 2 --> A + e(123 -124) = 57.83274 eV 2 --> B + e(125 -126) = 58.08391 eV 2 --> A + e(125 -126) = 58.08391 eV 2 --> B + e(127 -128) = 59.24795 eV 2 --> A + e(127 -128) = 59.24795 eV 2 --> B + e(129 -130) = 59.32847 eV 2 --> A + e(129 -130) = 59.32847 eV 2 --> B + e(131 -132) = 61.96772 eV 2 --> A + e(131 -132) = 61.96772 eV 2 --> B + e(133 -134) = 62.06725 eV 2 --> A + e(133 -134) = 62.06725 eV 2 --> B + e(135 -136) = 63.51998 eV 2 --> A + e(135 -136) = 63.51998 eV 2 --> B + e(137 -138) = 64.26144 eV 2 --> A + e(137 -138) = 64.26144 eV 2 --> B + e(139 -140) = 65.31139 eV 2 --> A + e(139 -140) = 65.31139 eV 2 --> B + e(141 -142) = 66.66394 eV 2 --> A + e(141 -142) = 66.66394 eV 2 --> B + e(143 -144) = 67.32718 eV 2 --> A + e(143 -144) = 67.32718 eV 2 --> B + e(145 -146) = 68.55553 eV 2 --> A + e(145 -146) = 68.55553 eV 2 --> B + e(147 -148) = 68.81571 eV 2 --> A + e(147 -148) = 68.81571 eV 2 --> B + e(149 -150) = 68.83323 eV 2 --> A + e(149 -150) = 68.83323 eV 2 --> B + e(151 -152) = 68.94570 eV 2 --> A + e(151 -152) = 68.94570 eV 2 --> B + e(153 -154) = 69.20439 eV 2 --> A + e(153 -154) = 69.20439 eV 2 --> B + e(155 -156) = 69.81451 eV 2 --> A + e(155 -156) = 69.81451 eV 2 --> B + e(157 -158) = 70.12432 eV 2 --> A + e(157 -158) = 70.12432 eV 2 --> B + e(159 -160) = 70.75242 eV 2 --> A + e(159 -160) = 70.75242 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.50000, -0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.78971 eV 2 --> A + e( 1 - 2) = -5.78971 eV 2 --> B + e( 3 - 4) = -4.17837 eV 2 --> A + e( 3 - 4) = -4.17837 eV 2 --> B + e( 5 - 6) = -3.04933 eV 2 --> A + e( 5 - 6) = -3.04933 eV 2 --> B + e( 7 - 8) = 0.80762 eV 2 --> A + e( 7 - 8) = 0.80762 eV 2 --> B + e( 9 - 10) = 1.87929 eV 2 --> A + e( 9 - 10) = 1.87929 eV 2 --> B + e( 11 - 12) = 4.16201 eV 2 --> A + e( 11 - 12) = 4.16201 eV 2 --> B + e( 13 - 14) = 4.64856 eV 2 --> A + e( 13 - 14) = 4.64856 eV 2 --> B + e( 15 - 16) = 5.22049 eV 2 --> A + e( 15 - 16) = 5.22049 eV 2 --> B + e( 17 - 18) = 5.31557 eV 2 --> A + e( 17 - 18) = 5.31557 eV 2 --> B + e( 19 - 20) = 5.65597 eV 2 --> A + e( 19 - 20) = 5.65597 eV 2 --> B + e( 21 - 22) = 6.28390 eV 2 --> A + e( 21 - 22) = 6.28390 eV 2 --> B + e( 23 - 24) = 8.49286 eV 2 --> A + e( 23 - 24) = 8.49286 eV 2 --> B + e( 25 - 26) = 9.13847 eV 2 --> A + e( 25 - 26) = 9.13847 eV 2 --> B + e( 27 - 28) = 9.58428 eV 2 --> A + e( 27 - 28) = 9.58428 eV 2 --> B + e( 29 - 30) = 9.92514 eV 2 --> A + e( 29 - 30) = 9.92514 eV 2 --> B + e( 31 - 32) = 10.63129 eV 2 --> A + e( 31 - 32) = 10.63129 eV 2 --> B + e( 33 - 34) = 18.04997 eV 2 --> A + e( 33 - 34) = 18.04997 eV 2 --> B + e( 35 - 36) = 21.18800 eV 2 --> A + e( 35 - 36) = 21.18800 eV 2 --> B + e( 37 - 38) = 21.76059 eV 2 --> A + e( 37 - 38) = 21.76059 eV 2 --> B + e( 39 - 40) = 22.72938 eV 2 --> A + e( 39 - 40) = 22.72938 eV 2 --> B + e( 41 - 42) = 23.50721 eV 2 --> A + e( 41 - 42) = 23.50721 eV 2 --> B + e( 43 - 44) = 23.80725 eV 2 --> A + e( 43 - 44) = 23.80725 eV 2 --> B + e( 45 - 46) = 23.83567 eV 2 --> A + e( 45 - 46) = 23.83567 eV 2 --> B + e( 47 - 48) = 24.32986 eV 2 --> A + e( 47 - 48) = 24.32986 eV 2 --> B + e( 49 - 50) = 24.89906 eV 2 --> A + e( 49 - 50) = 24.89906 eV 2 --> B + e( 51 - 52) = 25.02682 eV 2 --> A + e( 51 - 52) = 25.02682 eV 2 --> B + e( 53 - 54) = 25.32082 eV 2 --> A + e( 53 - 54) = 25.32082 eV 2 --> B + e( 55 - 56) = 25.72066 eV 2 --> A + e( 55 - 56) = 25.72066 eV 2 --> B + e( 57 - 58) = 26.16861 eV 2 --> A + e( 57 - 58) = 26.16861 eV 2 --> B + e( 59 - 60) = 26.57338 eV 2 --> A + e( 59 - 60) = 26.57338 eV 2 --> B + e( 61 - 62) = 27.01435 eV 2 --> A + e( 61 - 62) = 27.01435 eV 2 --> B + e( 63 - 64) = 27.33115 eV 2 --> A + e( 63 - 64) = 27.33115 eV 2 --> B + e( 65 - 66) = 32.37893 eV 2 --> A + e( 65 - 66) = 32.37893 eV 2 --> B + e( 67 - 68) = 33.64469 eV 2 --> A + e( 67 - 68) = 33.64469 eV 2 --> B + e( 69 - 70) = 33.73218 eV 2 --> A + e( 69 - 70) = 33.73218 eV 2 --> B + e( 71 - 72) = 33.90391 eV 2 --> A + e( 71 - 72) = 33.90391 eV 2 --> B + e( 73 - 74) = 34.09843 eV 2 --> A + e( 73 - 74) = 34.09843 eV 2 --> B + e( 75 - 76) = 34.84982 eV 2 --> A + e( 75 - 76) = 34.84982 eV 2 --> B + e( 77 - 78) = 35.51412 eV 2 --> A + e( 77 - 78) = 35.51412 eV 2 --> B + e( 79 - 80) = 35.54275 eV 2 --> A + e( 79 - 80) = 35.54275 eV 2 --> B + e( 81 - 82) = 38.04572 eV 2 --> A + e( 81 - 82) = 38.04572 eV 2 --> B + e( 83 - 84) = 38.39505 eV 2 --> A + e( 83 - 84) = 38.39505 eV 2 --> B + e( 85 - 86) = 42.57944 eV 2 --> A + e( 85 - 86) = 42.57944 eV 2 --> B + e( 87 - 88) = 42.93559 eV 2 --> A + e( 87 - 88) = 42.93559 eV 2 --> B + e( 89 - 90) = 44.79260 eV 2 --> A + e( 89 - 90) = 44.79260 eV 2 --> B + e( 91 - 92) = 46.01611 eV 2 --> A + e( 91 - 92) = 46.01611 eV 2 --> B + e( 93 - 94) = 46.14321 eV 2 --> A + e( 93 - 94) = 46.14321 eV 2 --> B + e( 95 - 96) = 46.66704 eV 2 --> A + e( 95 - 96) = 46.66704 eV 2 --> B + e( 97 - 98) = 46.77196 eV 2 --> A + e( 97 - 98) = 46.77196 eV 2 --> B + e( 99 -100) = 48.58332 eV 2 --> A + e( 99 -100) = 48.58332 eV 2 --> B + e(101 -102) = 50.04504 eV 2 --> A + e(101 -102) = 50.04504 eV 2 --> B + e(103 -104) = 50.28114 eV 2 --> A + e(103 -104) = 50.28114 eV 2 --> B + e(105 -106) = 54.18483 eV 2 --> A + e(105 -106) = 54.18483 eV 2 --> B + e(107 -108) = 54.40305 eV 2 --> A + e(107 -108) = 54.40305 eV 2 --> B + e(109 -110) = 54.60400 eV 2 --> A + e(109 -110) = 54.60400 eV 2 --> B + e(111 -112) = 55.19847 eV 2 --> A + e(111 -112) = 55.19847 eV 2 --> B + e(113 -114) = 55.37883 eV 2 --> A + e(113 -114) = 55.37883 eV 2 --> B + e(115 -116) = 55.79200 eV 2 --> A + e(115 -116) = 55.79200 eV 2 --> B + e(117 -118) = 56.28519 eV 2 --> A + e(117 -118) = 56.28519 eV 2 --> B + e(119 -120) = 56.37822 eV 2 --> A + e(119 -120) = 56.37822 eV 2 --> B + e(121 -122) = 56.42200 eV 2 --> A + e(121 -122) = 56.42200 eV 2 --> B + e(123 -124) = 57.73777 eV 2 --> A + e(123 -124) = 57.73777 eV 2 --> B + e(125 -126) = 58.18778 eV 2 --> A + e(125 -126) = 58.18778 eV 2 --> B + e(127 -128) = 59.22837 eV 2 --> A + e(127 -128) = 59.22837 eV 2 --> B + e(129 -130) = 59.28942 eV 2 --> A + e(129 -130) = 59.28942 eV 2 --> B + e(131 -132) = 62.12086 eV 2 --> A + e(131 -132) = 62.12086 eV 2 --> B + e(133 -134) = 62.16441 eV 2 --> A + e(133 -134) = 62.16441 eV 2 --> B + e(135 -136) = 63.27479 eV 2 --> A + e(135 -136) = 63.27479 eV 2 --> B + e(137 -138) = 64.27564 eV 2 --> A + e(137 -138) = 64.27564 eV 2 --> B + e(139 -140) = 65.34988 eV 2 --> A + e(139 -140) = 65.34988 eV 2 --> B + e(141 -142) = 66.71237 eV 2 --> A + e(141 -142) = 66.71237 eV 2 --> B + e(143 -144) = 67.16917 eV 2 --> A + e(143 -144) = 67.16917 eV 2 --> B + e(145 -146) = 68.61063 eV 2 --> A + e(145 -146) = 68.61063 eV 2 --> B + e(147 -148) = 68.74416 eV 2 --> A + e(147 -148) = 68.74416 eV 2 --> B + e(149 -150) = 68.83985 eV 2 --> A + e(149 -150) = 68.83985 eV 2 --> B + e(151 -152) = 68.93385 eV 2 --> A + e(151 -152) = 68.93385 eV 2 --> B + e(153 -154) = 69.11569 eV 2 --> A + e(153 -154) = 69.11569 eV 2 --> B + e(155 -156) = 69.81240 eV 2 --> A + e(155 -156) = 69.81240 eV 2 --> B + e(157 -158) = 70.28748 eV 2 --> A + e(157 -158) = 70.28748 eV 2 --> B + e(159 -160) = 70.80359 eV 2 --> A + e(159 -160) = 70.80359 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.77915 eV 2 --> A + e( 1 - 2) = -5.77915 eV 2 --> B + e( 3 - 4) = -4.24011 eV 2 --> A + e( 3 - 4) = -4.24011 eV 2 --> B + e( 5 - 6) = -2.97049 eV 2 --> A + e( 5 - 6) = -2.97049 eV 2 --> B + e( 7 - 8) = 0.72747 eV 2 --> A + e( 7 - 8) = 0.72747 eV 2 --> B + e( 9 - 10) = 1.93409 eV 2 --> A + e( 9 - 10) = 1.93409 eV 2 --> B + e( 11 - 12) = 4.10108 eV 2 --> A + e( 11 - 12) = 4.10108 eV 2 --> B + e( 13 - 14) = 4.61294 eV 2 --> A + e( 13 - 14) = 4.61294 eV 2 --> B + e( 15 - 16) = 5.26405 eV 2 --> A + e( 15 - 16) = 5.26405 eV 2 --> B + e( 17 - 18) = 5.29155 eV 2 --> A + e( 17 - 18) = 5.29155 eV 2 --> B + e( 19 - 20) = 5.74364 eV 2 --> A + e( 19 - 20) = 5.74364 eV 2 --> B + e( 21 - 22) = 6.35208 eV 2 --> A + e( 21 - 22) = 6.35208 eV 2 --> B + e( 23 - 24) = 8.42627 eV 2 --> A + e( 23 - 24) = 8.42627 eV 2 --> B + e( 25 - 26) = 9.10624 eV 2 --> A + e( 25 - 26) = 9.10624 eV 2 --> B + e( 27 - 28) = 9.63601 eV 2 --> A + e( 27 - 28) = 9.63601 eV 2 --> B + e( 29 - 30) = 9.85586 eV 2 --> A + e( 29 - 30) = 9.85586 eV 2 --> B + e( 31 - 32) = 10.65032 eV 2 --> A + e( 31 - 32) = 10.65032 eV 2 --> B + e( 33 - 34) = 18.09702 eV 2 --> A + e( 33 - 34) = 18.09702 eV 2 --> B + e( 35 - 36) = 21.18157 eV 2 --> A + e( 35 - 36) = 21.18157 eV 2 --> B + e( 37 - 38) = 21.82263 eV 2 --> A + e( 37 - 38) = 21.82263 eV 2 --> B + e( 39 - 40) = 22.61939 eV 2 --> A + e( 39 - 40) = 22.61939 eV 2 --> B + e( 41 - 42) = 23.42498 eV 2 --> A + e( 41 - 42) = 23.42498 eV 2 --> B + e( 43 - 44) = 23.83817 eV 2 --> A + e( 43 - 44) = 23.83817 eV 2 --> B + e( 45 - 46) = 23.86738 eV 2 --> A + e( 45 - 46) = 23.86738 eV 2 --> B + e( 47 - 48) = 24.34028 eV 2 --> A + e( 47 - 48) = 24.34028 eV 2 --> B + e( 49 - 50) = 24.86465 eV 2 --> A + e( 49 - 50) = 24.86465 eV 2 --> B + e( 51 - 52) = 25.02615 eV 2 --> A + e( 51 - 52) = 25.02615 eV 2 --> B + e( 53 - 54) = 25.28301 eV 2 --> A + e( 53 - 54) = 25.28301 eV 2 --> B + e( 55 - 56) = 25.73714 eV 2 --> A + e( 55 - 56) = 25.73714 eV 2 --> B + e( 57 - 58) = 26.24751 eV 2 --> A + e( 57 - 58) = 26.24751 eV 2 --> B + e( 59 - 60) = 26.68228 eV 2 --> A + e( 59 - 60) = 26.68228 eV 2 --> B + e( 61 - 62) = 26.95429 eV 2 --> A + e( 61 - 62) = 26.95429 eV 2 --> B + e( 63 - 64) = 27.31340 eV 2 --> A + e( 63 - 64) = 27.31340 eV 2 --> B + e( 65 - 66) = 32.29065 eV 2 --> A + e( 65 - 66) = 32.29065 eV 2 --> B + e( 67 - 68) = 33.66241 eV 2 --> A + e( 67 - 68) = 33.66241 eV 2 --> B + e( 69 - 70) = 33.78808 eV 2 --> A + e( 69 - 70) = 33.78808 eV 2 --> B + e( 71 - 72) = 33.80667 eV 2 --> A + e( 71 - 72) = 33.80667 eV 2 --> B + e( 73 - 74) = 34.09264 eV 2 --> A + e( 73 - 74) = 34.09264 eV 2 --> B + e( 75 - 76) = 34.93362 eV 2 --> A + e( 75 - 76) = 34.93362 eV 2 --> B + e( 77 - 78) = 35.53165 eV 2 --> A + e( 77 - 78) = 35.53165 eV 2 --> B + e( 79 - 80) = 35.59368 eV 2 --> A + e( 79 - 80) = 35.59368 eV 2 --> B + e( 81 - 82) = 38.04356 eV 2 --> A + e( 81 - 82) = 38.04356 eV 2 --> B + e( 83 - 84) = 38.43217 eV 2 --> A + e( 83 - 84) = 38.43217 eV 2 --> B + e( 85 - 86) = 42.44557 eV 2 --> A + e( 85 - 86) = 42.44557 eV 2 --> B + e( 87 - 88) = 42.80401 eV 2 --> A + e( 87 - 88) = 42.80401 eV 2 --> B + e( 89 - 90) = 44.89070 eV 2 --> A + e( 89 - 90) = 44.89070 eV 2 --> B + e( 91 - 92) = 46.01436 eV 2 --> A + e( 91 - 92) = 46.01436 eV 2 --> B + e( 93 - 94) = 46.16030 eV 2 --> A + e( 93 - 94) = 46.16030 eV 2 --> B + e( 95 - 96) = 46.66364 eV 2 --> A + e( 95 - 96) = 46.66364 eV 2 --> B + e( 97 - 98) = 46.78121 eV 2 --> A + e( 97 - 98) = 46.78121 eV 2 --> B + e( 99 -100) = 48.48351 eV 2 --> A + e( 99 -100) = 48.48351 eV 2 --> B + e(101 -102) = 50.25017 eV 2 --> A + e(101 -102) = 50.25017 eV 2 --> B + e(103 -104) = 50.38977 eV 2 --> A + e(103 -104) = 50.38977 eV 2 --> B + e(105 -106) = 54.08838 eV 2 --> A + e(105 -106) = 54.08838 eV 2 --> B + e(107 -108) = 54.36369 eV 2 --> A + e(107 -108) = 54.36369 eV 2 --> B + e(109 -110) = 54.61577 eV 2 --> A + e(109 -110) = 54.61577 eV 2 --> B + e(111 -112) = 55.15225 eV 2 --> A + e(111 -112) = 55.15225 eV 2 --> B + e(113 -114) = 55.22268 eV 2 --> A + e(113 -114) = 55.22268 eV 2 --> B + e(115 -116) = 55.75300 eV 2 --> A + e(115 -116) = 55.75300 eV 2 --> B + e(117 -118) = 56.41402 eV 2 --> A + e(117 -118) = 56.41402 eV 2 --> B + e(119 -120) = 56.42449 eV 2 --> A + e(119 -120) = 56.42449 eV 2 --> B + e(121 -122) = 56.50406 eV 2 --> A + e(121 -122) = 56.50406 eV 2 --> B + e(123 -124) = 57.59205 eV 2 --> A + e(123 -124) = 57.59205 eV 2 --> B + e(125 -126) = 58.33926 eV 2 --> A + e(125 -126) = 58.33926 eV 2 --> B + e(127 -128) = 59.20620 eV 2 --> A + e(127 -128) = 59.20620 eV 2 --> B + e(129 -130) = 59.23629 eV 2 --> A + e(129 -130) = 59.23629 eV 2 --> B + e(131 -132) = 62.26545 eV 2 --> A + e(131 -132) = 62.26545 eV 2 --> B + e(133 -134) = 62.29095 eV 2 --> A + e(133 -134) = 62.29095 eV 2 --> B + e(135 -136) = 63.01680 eV 2 --> A + e(135 -136) = 63.01680 eV 2 --> B + e(137 -138) = 64.29175 eV 2 --> A + e(137 -138) = 64.29175 eV 2 --> B + e(139 -140) = 65.38285 eV 2 --> A + e(139 -140) = 65.38285 eV 2 --> B + e(141 -142) = 66.76644 eV 2 --> A + e(141 -142) = 66.76644 eV 2 --> B + e(143 -144) = 67.02069 eV 2 --> A + e(143 -144) = 67.02069 eV 2 --> B + e(145 -146) = 68.66959 eV 2 --> A + e(145 -146) = 68.66959 eV 2 --> B + e(147 -148) = 68.67551 eV 2 --> A + e(147 -148) = 68.67551 eV 2 --> B + e(149 -150) = 68.72794 eV 2 --> A + e(149 -150) = 68.72794 eV 2 --> B + e(151 -152) = 69.01976 eV 2 --> A + e(151 -152) = 69.01976 eV 2 --> B + e(153 -154) = 69.04386 eV 2 --> A + e(153 -154) = 69.04386 eV 2 --> B + e(155 -156) = 69.80564 eV 2 --> A + e(155 -156) = 69.80564 eV 2 --> B + e(157 -158) = 70.42932 eV 2 --> A + e(157 -158) = 70.42932 eV 2 --> B + e(159 -160) = 70.85893 eV 2 --> A + e(159 -160) = 70.85893 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.76738 eV 2 --> A + e( 1 - 2) = -5.76738 eV 2 --> B + e( 3 - 4) = -4.30053 eV 2 --> A + e( 3 - 4) = -4.30053 eV 2 --> B + e( 5 - 6) = -2.89075 eV 2 --> A + e( 5 - 6) = -2.89075 eV 2 --> B + e( 7 - 8) = 0.64595 eV 2 --> A + e( 7 - 8) = 0.64595 eV 2 --> B + e( 9 - 10) = 1.98782 eV 2 --> A + e( 9 - 10) = 1.98782 eV 2 --> B + e( 11 - 12) = 4.04079 eV 2 --> A + e( 11 - 12) = 4.04079 eV 2 --> B + e( 13 - 14) = 4.58053 eV 2 --> A + e( 13 - 14) = 4.58053 eV 2 --> B + e( 15 - 16) = 5.21374 eV 2 --> A + e( 15 - 16) = 5.21374 eV 2 --> B + e( 17 - 18) = 5.36319 eV 2 --> A + e( 17 - 18) = 5.36319 eV 2 --> B + e( 19 - 20) = 5.83362 eV 2 --> A + e( 19 - 20) = 5.83362 eV 2 --> B + e( 21 - 22) = 6.42158 eV 2 --> A + e( 21 - 22) = 6.42158 eV 2 --> B + e( 23 - 24) = 8.35831 eV 2 --> A + e( 23 - 24) = 8.35831 eV 2 --> B + e( 25 - 26) = 9.07012 eV 2 --> A + e( 25 - 26) = 9.07012 eV 2 --> B + e( 27 - 28) = 9.68705 eV 2 --> A + e( 27 - 28) = 9.68705 eV 2 --> B + e( 29 - 30) = 9.78384 eV 2 --> A + e( 29 - 30) = 9.78384 eV 2 --> B + e( 31 - 32) = 10.66771 eV 2 --> A + e( 31 - 32) = 10.66771 eV 2 --> B + e( 33 - 34) = 18.14947 eV 2 --> A + e( 33 - 34) = 18.14947 eV 2 --> B + e( 35 - 36) = 21.17874 eV 2 --> A + e( 35 - 36) = 21.17874 eV 2 --> B + e( 37 - 38) = 21.88716 eV 2 --> A + e( 37 - 38) = 21.88716 eV 2 --> B + e( 39 - 40) = 22.50622 eV 2 --> A + e( 39 - 40) = 22.50622 eV 2 --> B + e( 41 - 42) = 23.34174 eV 2 --> A + e( 41 - 42) = 23.34174 eV 2 --> B + e( 43 - 44) = 23.87278 eV 2 --> A + e( 43 - 44) = 23.87278 eV 2 --> B + e( 45 - 46) = 23.89634 eV 2 --> A + e( 45 - 46) = 23.89634 eV 2 --> B + e( 47 - 48) = 24.34729 eV 2 --> A + e( 47 - 48) = 24.34729 eV 2 --> B + e( 49 - 50) = 24.82620 eV 2 --> A + e( 49 - 50) = 24.82620 eV 2 --> B + e( 51 - 52) = 25.02420 eV 2 --> A + e( 51 - 52) = 25.02420 eV 2 --> B + e( 53 - 54) = 25.25052 eV 2 --> A + e( 53 - 54) = 25.25052 eV 2 --> B + e( 55 - 56) = 25.75665 eV 2 --> A + e( 55 - 56) = 25.75665 eV 2 --> B + e( 57 - 58) = 26.33035 eV 2 --> A + e( 57 - 58) = 26.33035 eV 2 --> B + e( 59 - 60) = 26.79188 eV 2 --> A + e( 59 - 60) = 26.79188 eV 2 --> B + e( 61 - 62) = 26.89020 eV 2 --> A + e( 61 - 62) = 26.89020 eV 2 --> B + e( 63 - 64) = 27.29231 eV 2 --> A + e( 63 - 64) = 27.29231 eV 2 --> B + e( 65 - 66) = 32.20328 eV 2 --> A + e( 65 - 66) = 32.20328 eV 2 --> B + e( 67 - 68) = 33.67128 eV 2 --> A + e( 67 - 68) = 33.67128 eV 2 --> B + e( 69 - 70) = 33.68242 eV 2 --> A + e( 69 - 70) = 33.68242 eV 2 --> B + e( 71 - 72) = 33.88156 eV 2 --> A + e( 71 - 72) = 33.88156 eV 2 --> B + e( 73 - 74) = 34.09063 eV 2 --> A + e( 73 - 74) = 34.09063 eV 2 --> B + e( 75 - 76) = 35.01971 eV 2 --> A + e( 75 - 76) = 35.01971 eV 2 --> B + e( 77 - 78) = 35.51974 eV 2 --> A + e( 77 - 78) = 35.51974 eV 2 --> B + e( 79 - 80) = 35.67010 eV 2 --> A + e( 79 - 80) = 35.67010 eV 2 --> B + e( 81 - 82) = 38.04490 eV 2 --> A + e( 81 - 82) = 38.04490 eV 2 --> B + e( 83 - 84) = 38.47124 eV 2 --> A + e( 83 - 84) = 38.47124 eV 2 --> B + e( 85 - 86) = 42.30295 eV 2 --> A + e( 85 - 86) = 42.30295 eV 2 --> B + e( 87 - 88) = 42.67102 eV 2 --> A + e( 87 - 88) = 42.67102 eV 2 --> B + e( 89 - 90) = 44.98645 eV 2 --> A + e( 89 - 90) = 44.98645 eV 2 --> B + e( 91 - 92) = 46.01619 eV 2 --> A + e( 91 - 92) = 46.01619 eV 2 --> B + e( 93 - 94) = 46.17805 eV 2 --> A + e( 93 - 94) = 46.17805 eV 2 --> B + e( 95 - 96) = 46.66021 eV 2 --> A + e( 95 - 96) = 46.66021 eV 2 --> B + e( 97 - 98) = 46.79057 eV 2 --> A + e( 97 - 98) = 46.79057 eV 2 --> B + e( 99 -100) = 48.38486 eV 2 --> A + e( 99 -100) = 48.38486 eV 2 --> B + e(101 -102) = 50.46835 eV 2 --> A + e(101 -102) = 50.46835 eV 2 --> B + e(103 -104) = 50.49827 eV 2 --> A + e(103 -104) = 50.49827 eV 2 --> B + e(105 -106) = 53.99683 eV 2 --> A + e(105 -106) = 53.99683 eV 2 --> B + e(107 -108) = 54.31860 eV 2 --> A + e(107 -108) = 54.31860 eV 2 --> B + e(109 -110) = 54.62889 eV 2 --> A + e(109 -110) = 54.62889 eV 2 --> B + e(111 -112) = 55.06972 eV 2 --> A + e(111 -112) = 55.06972 eV 2 --> B + e(113 -114) = 55.10763 eV 2 --> A + e(113 -114) = 55.10763 eV 2 --> B + e(115 -116) = 55.71378 eV 2 --> A + e(115 -116) = 55.71378 eV 2 --> B + e(117 -118) = 56.45017 eV 2 --> A + e(117 -118) = 56.45017 eV 2 --> B + e(119 -120) = 56.56654 eV 2 --> A + e(119 -120) = 56.56654 eV 2 --> B + e(121 -122) = 56.58703 eV 2 --> A + e(121 -122) = 56.58703 eV 2 --> B + e(123 -124) = 57.43840 eV 2 --> A + e(123 -124) = 57.43840 eV 2 --> B + e(125 -126) = 58.49517 eV 2 --> A + e(125 -126) = 58.49517 eV 2 --> B + e(127 -128) = 59.17206 eV 2 --> A + e(127 -128) = 59.17206 eV 2 --> B + e(129 -130) = 59.18252 eV 2 --> A + e(129 -130) = 59.18252 eV 2 --> B + e(131 -132) = 62.37023 eV 2 --> A + e(131 -132) = 62.37023 eV 2 --> B + e(133 -134) = 62.47500 eV 2 --> A + e(133 -134) = 62.47500 eV 2 --> B + e(135 -136) = 62.74836 eV 2 --> A + e(135 -136) = 62.74836 eV 2 --> B + e(137 -138) = 64.31044 eV 2 --> A + e(137 -138) = 64.31044 eV 2 --> B + e(139 -140) = 65.41254 eV 2 --> A + e(139 -140) = 65.41254 eV 2 --> B + e(141 -142) = 66.82570 eV 2 --> A + e(141 -142) = 66.82570 eV 2 --> B + e(143 -144) = 66.88057 eV 2 --> A + e(143 -144) = 66.88057 eV 2 --> B + e(145 -146) = 68.61092 eV 2 --> A + e(145 -146) = 68.61092 eV 2 --> B + e(147 -148) = 68.61206 eV 2 --> A + e(147 -148) = 68.61206 eV 2 --> B + e(149 -150) = 68.73186 eV 2 --> A + e(149 -150) = 68.73186 eV 2 --> B + e(151 -152) = 68.91753 eV 2 --> A + e(151 -152) = 68.91753 eV 2 --> B + e(153 -154) = 69.16261 eV 2 --> A + e(153 -154) = 69.16261 eV 2 --> B + e(155 -156) = 69.79409 eV 2 --> A + e(155 -156) = 69.79409 eV 2 --> B + e(157 -158) = 70.54761 eV 2 --> A + e(157 -158) = 70.54761 eV 2 --> B + e(159 -160) = 70.91598 eV 2 --> A + e(159 -160) = 70.91598 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.75449 eV 2 --> A + e( 1 - 2) = -5.75449 eV 2 --> B + e( 3 - 4) = -4.36008 eV 2 --> A + e( 3 - 4) = -4.36008 eV 2 --> B + e( 5 - 6) = -2.81016 eV 2 --> A + e( 5 - 6) = -2.81016 eV 2 --> B + e( 7 - 8) = 0.56314 eV 2 --> A + e( 7 - 8) = 0.56314 eV 2 --> B + e( 9 - 10) = 2.04057 eV 2 --> A + e( 9 - 10) = 2.04057 eV 2 --> B + e( 11 - 12) = 3.98116 eV 2 --> A + e( 11 - 12) = 3.98116 eV 2 --> B + e( 13 - 14) = 4.55126 eV 2 --> A + e( 13 - 14) = 4.55126 eV 2 --> B + e( 15 - 16) = 5.16467 eV 2 --> A + e( 15 - 16) = 5.16467 eV 2 --> B + e( 17 - 18) = 5.43522 eV 2 --> A + e( 17 - 18) = 5.43522 eV 2 --> B + e( 19 - 20) = 5.92578 eV 2 --> A + e( 19 - 20) = 5.92578 eV 2 --> B + e( 21 - 22) = 6.49114 eV 2 --> A + e( 21 - 22) = 6.49114 eV 2 --> B + e( 23 - 24) = 8.28891 eV 2 --> A + e( 23 - 24) = 8.28891 eV 2 --> B + e( 25 - 26) = 9.03070 eV 2 --> A + e( 25 - 26) = 9.03070 eV 2 --> B + e( 27 - 28) = 9.70914 eV 2 --> A + e( 27 - 28) = 9.70914 eV 2 --> B + e( 29 - 30) = 9.73669 eV 2 --> A + e( 29 - 30) = 9.73669 eV 2 --> B + e( 31 - 32) = 10.68123 eV 2 --> A + e( 31 - 32) = 10.68123 eV 2 --> B + e( 33 - 34) = 18.20595 eV 2 --> A + e( 33 - 34) = 18.20595 eV 2 --> B + e( 35 - 36) = 21.17949 eV 2 --> A + e( 35 - 36) = 21.17949 eV 2 --> B + e( 37 - 38) = 21.95405 eV 2 --> A + e( 37 - 38) = 21.95405 eV 2 --> B + e( 39 - 40) = 22.38974 eV 2 --> A + e( 39 - 40) = 22.38974 eV 2 --> B + e( 41 - 42) = 23.25781 eV 2 --> A + e( 41 - 42) = 23.25781 eV 2 --> B + e( 43 - 44) = 23.91011 eV 2 --> A + e( 43 - 44) = 23.91011 eV 2 --> B + e( 45 - 46) = 23.92285 eV 2 --> A + e( 45 - 46) = 23.92285 eV 2 --> B + e( 47 - 48) = 24.35133 eV 2 --> A + e( 47 - 48) = 24.35133 eV 2 --> B + e( 49 - 50) = 24.78368 eV 2 --> A + e( 49 - 50) = 24.78368 eV 2 --> B + e( 51 - 52) = 25.02224 eV 2 --> A + e( 51 - 52) = 25.02224 eV 2 --> B + e( 53 - 54) = 25.22025 eV 2 --> A + e( 53 - 54) = 25.22025 eV 2 --> B + e( 55 - 56) = 25.77887 eV 2 --> A + e( 55 - 56) = 25.77887 eV 2 --> B + e( 57 - 58) = 26.41652 eV 2 --> A + e( 57 - 58) = 26.41652 eV 2 --> B + e( 59 - 60) = 26.82226 eV 2 --> A + e( 59 - 60) = 26.82226 eV 2 --> B + e( 61 - 62) = 26.90157 eV 2 --> A + e( 61 - 62) = 26.90157 eV 2 --> B + e( 63 - 64) = 27.26813 eV 2 --> A + e( 63 - 64) = 27.26813 eV 2 --> B + e( 65 - 66) = 32.11719 eV 2 --> A + e( 65 - 66) = 32.11719 eV 2 --> B + e( 67 - 68) = 33.55368 eV 2 --> A + e( 67 - 68) = 33.55368 eV 2 --> B + e( 69 - 70) = 33.70234 eV 2 --> A + e( 69 - 70) = 33.70234 eV 2 --> B + e( 71 - 72) = 33.95280 eV 2 --> A + e( 71 - 72) = 33.95280 eV 2 --> B + e( 73 - 74) = 34.09179 eV 2 --> A + e( 73 - 74) = 34.09179 eV 2 --> B + e( 75 - 76) = 35.10757 eV 2 --> A + e( 75 - 76) = 35.10757 eV 2 --> B + e( 77 - 78) = 35.50479 eV 2 --> A + e( 77 - 78) = 35.50479 eV 2 --> B + e( 79 - 80) = 35.74327 eV 2 --> A + e( 79 - 80) = 35.74327 eV 2 --> B + e( 81 - 82) = 38.05002 eV 2 --> A + e( 81 - 82) = 38.05002 eV 2 --> B + e( 83 - 84) = 38.51242 eV 2 --> A + e( 83 - 84) = 38.51242 eV 2 --> B + e( 85 - 86) = 42.15311 eV 2 --> A + e( 85 - 86) = 42.15311 eV 2 --> B + e( 87 - 88) = 42.53673 eV 2 --> A + e( 87 - 88) = 42.53673 eV 2 --> B + e( 89 - 90) = 45.07981 eV 2 --> A + e( 89 - 90) = 45.07981 eV 2 --> B + e( 91 - 92) = 46.02175 eV 2 --> A + e( 91 - 92) = 46.02175 eV 2 --> B + e( 93 - 94) = 46.19747 eV 2 --> A + e( 93 - 94) = 46.19747 eV 2 --> B + e( 95 - 96) = 46.65662 eV 2 --> A + e( 95 - 96) = 46.65662 eV 2 --> B + e( 97 - 98) = 46.79927 eV 2 --> A + e( 97 - 98) = 46.79927 eV 2 --> B + e( 99 -100) = 48.28743 eV 2 --> A + e( 99 -100) = 48.28743 eV 2 --> B + e(101 -102) = 50.60657 eV 2 --> A + e(101 -102) = 50.60657 eV 2 --> B + e(103 -104) = 50.69784 eV 2 --> A + e(103 -104) = 50.69784 eV 2 --> B + e(105 -106) = 53.90953 eV 2 --> A + e(105 -106) = 53.90953 eV 2 --> B + e(107 -108) = 54.27043 eV 2 --> A + e(107 -108) = 54.27043 eV 2 --> B + e(109 -110) = 54.64346 eV 2 --> A + e(109 -110) = 54.64346 eV 2 --> B + e(111 -112) = 54.92002 eV 2 --> A + e(111 -112) = 54.92002 eV 2 --> B + e(113 -114) = 55.06543 eV 2 --> A + e(113 -114) = 55.06543 eV 2 --> B + e(115 -116) = 55.67437 eV 2 --> A + e(115 -116) = 55.67437 eV 2 --> B + e(117 -118) = 56.48678 eV 2 --> A + e(117 -118) = 56.48678 eV 2 --> B + e(119 -120) = 56.67032 eV 2 --> A + e(119 -120) = 56.67032 eV 2 --> B + e(121 -122) = 56.71048 eV 2 --> A + e(121 -122) = 56.71048 eV 2 --> B + e(123 -124) = 57.28402 eV 2 --> A + e(123 -124) = 57.28402 eV 2 --> B + e(125 -126) = 58.64773 eV 2 --> A + e(125 -126) = 58.64773 eV 2 --> B + e(127 -128) = 59.09924 eV 2 --> A + e(127 -128) = 59.09924 eV 2 --> B + e(129 -130) = 59.15378 eV 2 --> A + e(129 -130) = 59.15378 eV 2 --> B + e(131 -132) = 62.46856 eV 2 --> A + e(131 -132) = 62.46856 eV 2 --> B + e(133 -134) = 62.47881 eV 2 --> A + e(133 -134) = 62.47881 eV 2 --> B + e(135 -136) = 62.67046 eV 2 --> A + e(135 -136) = 62.67046 eV 2 --> B + e(137 -138) = 64.32972 eV 2 --> A + e(137 -138) = 64.32972 eV 2 --> B + e(139 -140) = 65.44014 eV 2 --> A + e(139 -140) = 65.44014 eV 2 --> B + e(141 -142) = 66.74767 eV 2 --> A + e(141 -142) = 66.74767 eV 2 --> B + e(143 -144) = 66.88986 eV 2 --> A + e(143 -144) = 66.88986 eV 2 --> B + e(145 -146) = 68.49379 eV 2 --> A + e(145 -146) = 68.49379 eV 2 --> B + e(147 -148) = 68.55140 eV 2 --> A + e(147 -148) = 68.55140 eV 2 --> B + e(149 -150) = 68.79588 eV 2 --> A + e(149 -150) = 68.79588 eV 2 --> B + e(151 -152) = 68.80896 eV 2 --> A + e(151 -152) = 68.80896 eV 2 --> B + e(153 -154) = 69.28940 eV 2 --> A + e(153 -154) = 69.28940 eV 2 --> B + e(155 -156) = 69.77642 eV 2 --> A + e(155 -156) = 69.77642 eV 2 --> B + e(157 -158) = 70.64018 eV 2 --> A + e(157 -158) = 70.64018 eV 2 --> B + e(159 -160) = 70.97281 eV 2 --> A + e(159 -160) = 70.97281 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.74022 eV 2 --> A + e( 1 - 2) = -5.74022 eV 2 --> B + e( 3 - 4) = -4.41851 eV 2 --> A + e( 3 - 4) = -4.41851 eV 2 --> B + e( 5 - 6) = -2.72871 eV 2 --> A + e( 5 - 6) = -2.72871 eV 2 --> B + e( 7 - 8) = 0.47910 eV 2 --> A + e( 7 - 8) = 0.47910 eV 2 --> B + e( 9 - 10) = 2.09242 eV 2 --> A + e( 9 - 10) = 2.09242 eV 2 --> B + e( 11 - 12) = 3.92218 eV 2 --> A + e( 11 - 12) = 3.92218 eV 2 --> B + e( 13 - 14) = 4.52509 eV 2 --> A + e( 13 - 14) = 4.52509 eV 2 --> B + e( 15 - 16) = 5.11687 eV 2 --> A + e( 15 - 16) = 5.11687 eV 2 --> B + e( 17 - 18) = 5.50771 eV 2 --> A + e( 17 - 18) = 5.50771 eV 2 --> B + e( 19 - 20) = 6.01998 eV 2 --> A + e( 19 - 20) = 6.01998 eV 2 --> B + e( 21 - 22) = 6.56135 eV 2 --> A + e( 21 - 22) = 6.56135 eV 2 --> B + e( 23 - 24) = 8.21880 eV 2 --> A + e( 23 - 24) = 8.21880 eV 2 --> B + e( 25 - 26) = 8.98887 eV 2 --> A + e( 25 - 26) = 8.98887 eV 2 --> B + e( 27 - 28) = 9.63183 eV 2 --> A + e( 27 - 28) = 9.63183 eV 2 --> B + e( 29 - 30) = 9.78681 eV 2 --> A + e( 29 - 30) = 9.78681 eV 2 --> B + e( 31 - 32) = 10.69209 eV 2 --> A + e( 31 - 32) = 10.69209 eV 2 --> B + e( 33 - 34) = 18.26771 eV 2 --> A + e( 33 - 34) = 18.26771 eV 2 --> B + e( 35 - 36) = 21.18380 eV 2 --> A + e( 35 - 36) = 21.18380 eV 2 --> B + e( 37 - 38) = 22.02318 eV 2 --> A + e( 37 - 38) = 22.02318 eV 2 --> B + e( 39 - 40) = 22.27060 eV 2 --> A + e( 39 - 40) = 22.27060 eV 2 --> B + e( 41 - 42) = 23.17353 eV 2 --> A + e( 41 - 42) = 23.17353 eV 2 --> B + e( 43 - 44) = 23.94720 eV 2 --> A + e( 43 - 44) = 23.94720 eV 2 --> B + e( 45 - 46) = 23.95115 eV 2 --> A + e( 45 - 46) = 23.95115 eV 2 --> B + e( 47 - 48) = 24.35284 eV 2 --> A + e( 47 - 48) = 24.35284 eV 2 --> B + e( 49 - 50) = 24.73869 eV 2 --> A + e( 49 - 50) = 24.73869 eV 2 --> B + e( 51 - 52) = 25.02142 eV 2 --> A + e( 51 - 52) = 25.02142 eV 2 --> B + e( 53 - 54) = 25.19328 eV 2 --> A + e( 53 - 54) = 25.19328 eV 2 --> B + e( 55 - 56) = 25.80356 eV 2 --> A + e( 55 - 56) = 25.80356 eV 2 --> B + e( 57 - 58) = 26.50545 eV 2 --> A + e( 57 - 58) = 26.50545 eV 2 --> B + e( 59 - 60) = 26.75078 eV 2 --> A + e( 59 - 60) = 26.75078 eV 2 --> B + e( 61 - 62) = 27.01066 eV 2 --> A + e( 61 - 62) = 27.01066 eV 2 --> B + e( 63 - 64) = 27.24111 eV 2 --> A + e( 63 - 64) = 27.24111 eV 2 --> B + e( 65 - 66) = 32.03277 eV 2 --> A + e( 65 - 66) = 32.03277 eV 2 --> B + e( 67 - 68) = 33.43545 eV 2 --> A + e( 67 - 68) = 33.43545 eV 2 --> B + e( 69 - 70) = 33.72453 eV 2 --> A + e( 69 - 70) = 33.72453 eV 2 --> B + e( 71 - 72) = 34.02239 eV 2 --> A + e( 71 - 72) = 34.02239 eV 2 --> B + e( 73 - 74) = 34.09574 eV 2 --> A + e( 73 - 74) = 34.09574 eV 2 --> B + e( 75 - 76) = 35.19663 eV 2 --> A + e( 75 - 76) = 35.19663 eV 2 --> B + e( 77 - 78) = 35.48968 eV 2 --> A + e( 77 - 78) = 35.48968 eV 2 --> B + e( 79 - 80) = 35.81307 eV 2 --> A + e( 79 - 80) = 35.81307 eV 2 --> B + e( 81 - 82) = 38.05923 eV 2 --> A + e( 81 - 82) = 38.05923 eV 2 --> B + e( 83 - 84) = 38.55589 eV 2 --> A + e( 83 - 84) = 38.55589 eV 2 --> B + e( 85 - 86) = 41.99754 eV 2 --> A + e( 85 - 86) = 41.99754 eV 2 --> B + e( 87 - 88) = 42.40124 eV 2 --> A + e( 87 - 88) = 42.40124 eV 2 --> B + e( 89 - 90) = 45.17073 eV 2 --> A + e( 89 - 90) = 45.17073 eV 2 --> B + e( 91 - 92) = 46.03130 eV 2 --> A + e( 91 - 92) = 46.03130 eV 2 --> B + e( 93 - 94) = 46.21940 eV 2 --> A + e( 93 - 94) = 46.21940 eV 2 --> B + e( 95 - 96) = 46.65272 eV 2 --> A + e( 95 - 96) = 46.65272 eV 2 --> B + e( 97 - 98) = 46.80746 eV 2 --> A + e( 97 - 98) = 46.80746 eV 2 --> B + e( 99 -100) = 48.19129 eV 2 --> A + e( 99 -100) = 48.19129 eV 2 --> B + e(101 -102) = 50.71461 eV 2 --> A + e(101 -102) = 50.71461 eV 2 --> B + e(103 -104) = 50.93775 eV 2 --> A + e(103 -104) = 50.93775 eV 2 --> B + e(105 -106) = 53.82718 eV 2 --> A + e(105 -106) = 53.82718 eV 2 --> B + e(107 -108) = 54.22177 eV 2 --> A + e(107 -108) = 54.22177 eV 2 --> B + e(109 -110) = 54.65983 eV 2 --> A + e(109 -110) = 54.65983 eV 2 --> B + e(111 -112) = 54.77358 eV 2 --> A + e(111 -112) = 54.77358 eV 2 --> B + e(113 -114) = 55.02622 eV 2 --> A + e(113 -114) = 55.02622 eV 2 --> B + e(115 -116) = 55.63478 eV 2 --> A + e(115 -116) = 55.63478 eV 2 --> B + e(117 -118) = 56.52399 eV 2 --> A + e(117 -118) = 56.52399 eV 2 --> B + e(119 -120) = 56.75399 eV 2 --> A + e(119 -120) = 56.75399 eV 2 --> B + e(121 -122) = 56.85570 eV 2 --> A + e(121 -122) = 56.85570 eV 2 --> B + e(123 -124) = 57.13112 eV 2 --> A + e(123 -124) = 57.13112 eV 2 --> B + e(125 -126) = 58.79398 eV 2 --> A + e(125 -126) = 58.79398 eV 2 --> B + e(127 -128) = 59.01990 eV 2 --> A + e(127 -128) = 59.01990 eV 2 --> B + e(129 -130) = 59.12382 eV 2 --> A + e(129 -130) = 59.12382 eV 2 --> B + e(131 -132) = 62.17986 eV 2 --> A + e(131 -132) = 62.17986 eV 2 --> B + e(133 -134) = 62.59141 eV 2 --> A + e(133 -134) = 62.59141 eV 2 --> B + e(135 -136) = 62.87523 eV 2 --> A + e(135 -136) = 62.87523 eV 2 --> B + e(137 -138) = 64.35155 eV 2 --> A + e(137 -138) = 64.35155 eV 2 --> B + e(139 -140) = 65.46669 eV 2 --> A + e(139 -140) = 65.46669 eV 2 --> B + e(141 -142) = 66.62167 eV 2 --> A + e(141 -142) = 66.62167 eV 2 --> B + e(143 -144) = 66.95894 eV 2 --> A + e(143 -144) = 66.95894 eV 2 --> B + e(145 -146) = 68.37431 eV 2 --> A + e(145 -146) = 68.37431 eV 2 --> B + e(147 -148) = 68.49784 eV 2 --> A + e(147 -148) = 68.49784 eV 2 --> B + e(149 -150) = 68.69402 eV 2 --> A + e(149 -150) = 68.69402 eV 2 --> B + e(151 -152) = 68.85987 eV 2 --> A + e(151 -152) = 68.85987 eV 2 --> B + e(153 -154) = 69.42382 eV 2 --> A + e(153 -154) = 69.42382 eV 2 --> B + e(155 -156) = 69.75346 eV 2 --> A + e(155 -156) = 69.75346 eV 2 --> B + e(157 -158) = 70.70598 eV 2 --> A + e(157 -158) = 70.70598 eV 2 --> B + e(159 -160) = 71.02790 eV 2 --> A + e(159 -160) = 71.02790 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.72471 eV 2 --> A + e( 1 - 2) = -5.72471 eV 2 --> B + e( 3 - 4) = -4.47582 eV 2 --> A + e( 3 - 4) = -4.47582 eV 2 --> B + e( 5 - 6) = -2.64643 eV 2 --> A + e( 5 - 6) = -2.64643 eV 2 --> B + e( 7 - 8) = 0.39392 eV 2 --> A + e( 7 - 8) = 0.39392 eV 2 --> B + e( 9 - 10) = 2.14347 eV 2 --> A + e( 9 - 10) = 2.14347 eV 2 --> B + e( 11 - 12) = 3.86395 eV 2 --> A + e( 11 - 12) = 3.86395 eV 2 --> B + e( 13 - 14) = 4.50195 eV 2 --> A + e( 13 - 14) = 4.50195 eV 2 --> B + e( 15 - 16) = 5.07042 eV 2 --> A + e( 15 - 16) = 5.07042 eV 2 --> B + e( 17 - 18) = 5.58065 eV 2 --> A + e( 17 - 18) = 5.58065 eV 2 --> B + e( 19 - 20) = 6.11609 eV 2 --> A + e( 19 - 20) = 6.11609 eV 2 --> B + e( 21 - 22) = 6.63215 eV 2 --> A + e( 21 - 22) = 6.63215 eV 2 --> B + e( 23 - 24) = 8.14713 eV 2 --> A + e( 23 - 24) = 8.14713 eV 2 --> B + e( 25 - 26) = 8.94405 eV 2 --> A + e( 25 - 26) = 8.94405 eV 2 --> B + e( 27 - 28) = 9.55235 eV 2 --> A + e( 27 - 28) = 9.55235 eV 2 --> B + e( 29 - 30) = 9.83609 eV 2 --> A + e( 29 - 30) = 9.83609 eV 2 --> B + e( 31 - 32) = 10.70035 eV 2 --> A + e( 31 - 32) = 10.70035 eV 2 --> B + e( 33 - 34) = 18.33405 eV 2 --> A + e( 33 - 34) = 18.33405 eV 2 --> B + e( 35 - 36) = 21.19204 eV 2 --> A + e( 35 - 36) = 21.19204 eV 2 --> B + e( 37 - 38) = 22.09441 eV 2 --> A + e( 37 - 38) = 22.09441 eV 2 --> B + e( 39 - 40) = 22.14916 eV 2 --> A + e( 39 - 40) = 22.14916 eV 2 --> B + e( 41 - 42) = 23.08914 eV 2 --> A + e( 41 - 42) = 23.08914 eV 2 --> B + e( 43 - 44) = 23.97041 eV 2 --> A + e( 43 - 44) = 23.97041 eV 2 --> B + e( 45 - 46) = 23.99434 eV 2 --> A + e( 45 - 46) = 23.99434 eV 2 --> B + e( 47 - 48) = 24.35220 eV 2 --> A + e( 47 - 48) = 24.35220 eV 2 --> B + e( 49 - 50) = 24.68979 eV 2 --> A + e( 49 - 50) = 24.68979 eV 2 --> B + e( 51 - 52) = 25.02044 eV 2 --> A + e( 51 - 52) = 25.02044 eV 2 --> B + e( 53 - 54) = 25.16931 eV 2 --> A + e( 53 - 54) = 25.16931 eV 2 --> B + e( 55 - 56) = 25.83047 eV 2 --> A + e( 55 - 56) = 25.83047 eV 2 --> B + e( 57 - 58) = 26.59657 eV 2 --> A + e( 57 - 58) = 26.59657 eV 2 --> B + e( 59 - 60) = 26.67604 eV 2 --> A + e( 59 - 60) = 26.67604 eV 2 --> B + e( 61 - 62) = 27.11908 eV 2 --> A + e( 61 - 62) = 27.11908 eV 2 --> B + e( 63 - 64) = 27.21163 eV 2 --> A + e( 63 - 64) = 27.21163 eV 2 --> B + e( 65 - 66) = 31.95170 eV 2 --> A + e( 65 - 66) = 31.95170 eV 2 --> B + e( 67 - 68) = 33.31679 eV 2 --> A + e( 67 - 68) = 33.31679 eV 2 --> B + e( 69 - 70) = 33.74570 eV 2 --> A + e( 69 - 70) = 33.74570 eV 2 --> B + e( 71 - 72) = 34.09030 eV 2 --> A + e( 71 - 72) = 34.09030 eV 2 --> B + e( 73 - 74) = 34.10199 eV 2 --> A + e( 73 - 74) = 34.10199 eV 2 --> B + e( 75 - 76) = 35.28684 eV 2 --> A + e( 75 - 76) = 35.28684 eV 2 --> B + e( 77 - 78) = 35.47327 eV 2 --> A + e( 77 - 78) = 35.47327 eV 2 --> B + e( 79 - 80) = 35.87940 eV 2 --> A + e( 79 - 80) = 35.87940 eV 2 --> B + e( 81 - 82) = 38.07284 eV 2 --> A + e( 81 - 82) = 38.07284 eV 2 --> B + e( 83 - 84) = 38.60319 eV 2 --> A + e( 83 - 84) = 38.60319 eV 2 --> B + e( 85 - 86) = 41.83748 eV 2 --> A + e( 85 - 86) = 41.83748 eV 2 --> B + e( 87 - 88) = 42.26470 eV 2 --> A + e( 87 - 88) = 42.26470 eV 2 --> B + e( 89 - 90) = 45.25917 eV 2 --> A + e( 89 - 90) = 45.25917 eV 2 --> B + e( 91 - 92) = 46.04456 eV 2 --> A + e( 91 - 92) = 46.04456 eV 2 --> B + e( 93 - 94) = 46.24274 eV 2 --> A + e( 93 - 94) = 46.24274 eV 2 --> B + e( 95 - 96) = 46.64842 eV 2 --> A + e( 95 - 96) = 46.64842 eV 2 --> B + e( 97 - 98) = 46.81495 eV 2 --> A + e( 97 - 98) = 46.81495 eV 2 --> B + e( 99 -100) = 48.09649 eV 2 --> A + e( 99 -100) = 48.09649 eV 2 --> B + e(101 -102) = 50.82253 eV 2 --> A + e(101 -102) = 50.82253 eV 2 --> B + e(103 -104) = 51.18635 eV 2 --> A + e(103 -104) = 51.18635 eV 2 --> B + e(105 -106) = 53.75002 eV 2 --> A + e(105 -106) = 53.75002 eV 2 --> B + e(107 -108) = 54.17070 eV 2 --> A + e(107 -108) = 54.17070 eV 2 --> B + e(109 -110) = 54.63042 eV 2 --> A + e(109 -110) = 54.63042 eV 2 --> B + e(111 -112) = 54.67785 eV 2 --> A + e(111 -112) = 54.67785 eV 2 --> B + e(113 -114) = 54.99154 eV 2 --> A + e(113 -114) = 54.99154 eV 2 --> B + e(115 -116) = 55.59507 eV 2 --> A + e(115 -116) = 55.59507 eV 2 --> B + e(117 -118) = 56.56200 eV 2 --> A + e(117 -118) = 56.56200 eV 2 --> B + e(119 -120) = 56.83788 eV 2 --> A + e(119 -120) = 56.83788 eV 2 --> B + e(121 -122) = 56.98074 eV 2 --> A + e(121 -122) = 56.98074 eV 2 --> B + e(123 -124) = 57.00194 eV 2 --> A + e(123 -124) = 57.00194 eV 2 --> B + e(125 -126) = 58.93198 eV 2 --> A + e(125 -126) = 58.93198 eV 2 --> B + e(127 -128) = 58.93567 eV 2 --> A + e(127 -128) = 58.93567 eV 2 --> B + e(129 -130) = 59.09134 eV 2 --> A + e(129 -130) = 59.09134 eV 2 --> B + e(131 -132) = 61.88349 eV 2 --> A + e(131 -132) = 61.88349 eV 2 --> B + e(133 -134) = 62.70843 eV 2 --> A + e(133 -134) = 62.70843 eV 2 --> B + e(135 -136) = 63.08762 eV 2 --> A + e(135 -136) = 63.08762 eV 2 --> B + e(137 -138) = 64.37408 eV 2 --> A + e(137 -138) = 64.37408 eV 2 --> B + e(139 -140) = 65.49335 eV 2 --> A + e(139 -140) = 65.49335 eV 2 --> B + e(141 -142) = 66.50199 eV 2 --> A + e(141 -142) = 66.50199 eV 2 --> B + e(143 -144) = 67.03239 eV 2 --> A + e(143 -144) = 67.03239 eV 2 --> B + e(145 -146) = 68.25455 eV 2 --> A + e(145 -146) = 68.25455 eV 2 --> B + e(147 -148) = 68.45107 eV 2 --> A + e(147 -148) = 68.45107 eV 2 --> B + e(149 -150) = 68.57310 eV 2 --> A + e(149 -150) = 68.57310 eV 2 --> B + e(151 -152) = 68.92213 eV 2 --> A + e(151 -152) = 68.92213 eV 2 --> B + e(153 -154) = 69.56539 eV 2 --> A + e(153 -154) = 69.56539 eV 2 --> B + e(155 -156) = 69.72533 eV 2 --> A + e(155 -156) = 69.72533 eV 2 --> B + e(157 -158) = 70.74637 eV 2 --> A + e(157 -158) = 70.74637 eV 2 --> B + e(159 -160) = 71.08005 eV 2 --> A + e(159 -160) = 71.08005 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.70797 eV 2 --> A + e( 1 - 2) = -5.70797 eV 2 --> B + e( 3 - 4) = -4.53201 eV 2 --> A + e( 3 - 4) = -4.53201 eV 2 --> B + e( 5 - 6) = -2.56335 eV 2 --> A + e( 5 - 6) = -2.56335 eV 2 --> B + e( 7 - 8) = 0.30798 eV 2 --> A + e( 7 - 8) = 0.30798 eV 2 --> B + e( 9 - 10) = 2.19379 eV 2 --> A + e( 9 - 10) = 2.19379 eV 2 --> B + e( 11 - 12) = 3.80626 eV 2 --> A + e( 11 - 12) = 3.80626 eV 2 --> B + e( 13 - 14) = 4.48180 eV 2 --> A + e( 13 - 14) = 4.48180 eV 2 --> B + e( 15 - 16) = 5.02522 eV 2 --> A + e( 15 - 16) = 5.02522 eV 2 --> B + e( 17 - 18) = 5.65385 eV 2 --> A + e( 17 - 18) = 5.65385 eV 2 --> B + e( 19 - 20) = 6.21437 eV 2 --> A + e( 19 - 20) = 6.21437 eV 2 --> B + e( 21 - 22) = 6.70330 eV 2 --> A + e( 21 - 22) = 6.70330 eV 2 --> B + e( 23 - 24) = 8.07538 eV 2 --> A + e( 23 - 24) = 8.07538 eV 2 --> B + e( 25 - 26) = 8.89654 eV 2 --> A + e( 25 - 26) = 8.89654 eV 2 --> B + e( 27 - 28) = 9.47008 eV 2 --> A + e( 27 - 28) = 9.47008 eV 2 --> B + e( 29 - 30) = 9.88454 eV 2 --> A + e( 29 - 30) = 9.88454 eV 2 --> B + e( 31 - 32) = 10.70458 eV 2 --> A + e( 31 - 32) = 10.70458 eV 2 --> B + e( 33 - 34) = 18.40485 eV 2 --> A + e( 33 - 34) = 18.40485 eV 2 --> B + e( 35 - 36) = 21.20335 eV 2 --> A + e( 35 - 36) = 21.20335 eV 2 --> B + e( 37 - 38) = 22.02573 eV 2 --> A + e( 37 - 38) = 22.02573 eV 2 --> B + e( 39 - 40) = 22.16710 eV 2 --> A + e( 39 - 40) = 22.16710 eV 2 --> B + e( 41 - 42) = 23.00498 eV 2 --> A + e( 41 - 42) = 23.00498 eV 2 --> B + e( 43 - 44) = 23.99115 eV 2 --> A + e( 43 - 44) = 23.99115 eV 2 --> B + e( 45 - 46) = 24.04159 eV 2 --> A + e( 45 - 46) = 24.04159 eV 2 --> B + e( 47 - 48) = 24.35021 eV 2 --> A + e( 47 - 48) = 24.35021 eV 2 --> B + e( 49 - 50) = 24.63858 eV 2 --> A + e( 49 - 50) = 24.63858 eV 2 --> B + e( 51 - 52) = 25.01956 eV 2 --> A + e( 51 - 52) = 25.01956 eV 2 --> B + e( 53 - 54) = 25.14751 eV 2 --> A + e( 53 - 54) = 25.14751 eV 2 --> B + e( 55 - 56) = 25.86003 eV 2 --> A + e( 55 - 56) = 25.86003 eV 2 --> B + e( 57 - 58) = 26.59834 eV 2 --> A + e( 57 - 58) = 26.59834 eV 2 --> B + e( 59 - 60) = 26.68962 eV 2 --> A + e( 59 - 60) = 26.68962 eV 2 --> B + e( 61 - 62) = 27.17963 eV 2 --> A + e( 61 - 62) = 27.17963 eV 2 --> B + e( 63 - 64) = 27.22490 eV 2 --> A + e( 63 - 64) = 27.22490 eV 2 --> B + e( 65 - 66) = 31.87209 eV 2 --> A + e( 65 - 66) = 31.87209 eV 2 --> B + e( 67 - 68) = 33.19891 eV 2 --> A + e( 67 - 68) = 33.19891 eV 2 --> B + e( 69 - 70) = 33.77010 eV 2 --> A + e( 69 - 70) = 33.77010 eV 2 --> B + e( 71 - 72) = 34.10995 eV 2 --> A + e( 71 - 72) = 34.10995 eV 2 --> B + e( 73 - 74) = 34.15649 eV 2 --> A + e( 73 - 74) = 34.15649 eV 2 --> B + e( 75 - 76) = 35.37658 eV 2 --> A + e( 75 - 76) = 35.37658 eV 2 --> B + e( 77 - 78) = 35.45557 eV 2 --> A + e( 77 - 78) = 35.45557 eV 2 --> B + e( 79 - 80) = 35.94349 eV 2 --> A + e( 79 - 80) = 35.94349 eV 2 --> B + e( 81 - 82) = 38.09114 eV 2 --> A + e( 81 - 82) = 38.09114 eV 2 --> B + e( 83 - 84) = 38.65180 eV 2 --> A + e( 83 - 84) = 38.65180 eV 2 --> B + e( 85 - 86) = 41.67409 eV 2 --> A + e( 85 - 86) = 41.67409 eV 2 --> B + e( 87 - 88) = 42.12749 eV 2 --> A + e( 87 - 88) = 42.12749 eV 2 --> B + e( 89 - 90) = 45.34629 eV 2 --> A + e( 89 - 90) = 45.34629 eV 2 --> B + e( 91 - 92) = 46.06156 eV 2 --> A + e( 91 - 92) = 46.06156 eV 2 --> B + e( 93 - 94) = 46.26739 eV 2 --> A + e( 93 - 94) = 46.26739 eV 2 --> B + e( 95 - 96) = 46.64344 eV 2 --> A + e( 95 - 96) = 46.64344 eV 2 --> B + e( 97 - 98) = 46.82152 eV 2 --> A + e( 97 - 98) = 46.82152 eV 2 --> B + e( 99 -100) = 48.00305 eV 2 --> A + e( 99 -100) = 48.00305 eV 2 --> B + e(101 -102) = 50.92992 eV 2 --> A + e(101 -102) = 50.92992 eV 2 --> B + e(103 -104) = 51.44267 eV 2 --> A + e(103 -104) = 51.44267 eV 2 --> B + e(105 -106) = 53.67823 eV 2 --> A + e(105 -106) = 53.67823 eV 2 --> B + e(107 -108) = 54.11763 eV 2 --> A + e(107 -108) = 54.11763 eV 2 --> B + e(109 -110) = 54.49052 eV 2 --> A + e(109 -110) = 54.49052 eV 2 --> B + e(111 -112) = 54.69768 eV 2 --> A + e(111 -112) = 54.69768 eV 2 --> B + e(113 -114) = 54.95952 eV 2 --> A + e(113 -114) = 54.95952 eV 2 --> B + e(115 -116) = 55.55525 eV 2 --> A + e(115 -116) = 55.55525 eV 2 --> B + e(117 -118) = 56.60085 eV 2 --> A + e(117 -118) = 56.60085 eV 2 --> B + e(119 -120) = 56.83359 eV 2 --> A + e(119 -120) = 56.83359 eV 2 --> B + e(121 -122) = 56.92186 eV 2 --> A + e(121 -122) = 56.92186 eV 2 --> B + e(123 -124) = 57.14838 eV 2 --> A + e(123 -124) = 57.14838 eV 2 --> B + e(125 -126) = 58.84799 eV 2 --> A + e(125 -126) = 58.84799 eV 2 --> B + e(127 -128) = 59.05634 eV 2 --> A + e(127 -128) = 59.05634 eV 2 --> B + e(129 -130) = 59.06015 eV 2 --> A + e(129 -130) = 59.06015 eV 2 --> B + e(131 -132) = 61.57890 eV 2 --> A + e(131 -132) = 61.57890 eV 2 --> B + e(133 -134) = 62.83045 eV 2 --> A + e(133 -134) = 62.83045 eV 2 --> B + e(135 -136) = 63.30634 eV 2 --> A + e(135 -136) = 63.30634 eV 2 --> B + e(137 -138) = 64.39974 eV 2 --> A + e(137 -138) = 64.39974 eV 2 --> B + e(139 -140) = 65.52034 eV 2 --> A + e(139 -140) = 65.52034 eV 2 --> B + e(141 -142) = 66.38803 eV 2 --> A + e(141 -142) = 66.38803 eV 2 --> B + e(143 -144) = 67.10987 eV 2 --> A + e(143 -144) = 67.10987 eV 2 --> B + e(145 -146) = 68.13550 eV 2 --> A + e(145 -146) = 68.13550 eV 2 --> B + e(147 -148) = 68.41257 eV 2 --> A + e(147 -148) = 68.41257 eV 2 --> B + e(149 -150) = 68.44524 eV 2 --> A + e(149 -150) = 68.44524 eV 2 --> B + e(151 -152) = 68.97965 eV 2 --> A + e(151 -152) = 68.97965 eV 2 --> B + e(153 -154) = 69.69202 eV 2 --> A + e(153 -154) = 69.69202 eV 2 --> B + e(155 -156) = 69.71367 eV 2 --> A + e(155 -156) = 69.71367 eV 2 --> B + e(157 -158) = 70.76115 eV 2 --> A + e(157 -158) = 70.76115 eV 2 --> B + e(159 -160) = 71.12954 eV 2 --> A + e(159 -160) = 71.12954 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.69011 eV 2 --> A + e( 1 - 2) = -5.69011 eV 2 --> B + e( 3 - 4) = -4.58694 eV 2 --> A + e( 3 - 4) = -4.58694 eV 2 --> B + e( 5 - 6) = -2.47948 eV 2 --> A + e( 5 - 6) = -2.47948 eV 2 --> B + e( 7 - 8) = 0.22075 eV 2 --> A + e( 7 - 8) = 0.22075 eV 2 --> B + e( 9 - 10) = 2.24349 eV 2 --> A + e( 9 - 10) = 2.24349 eV 2 --> B + e( 11 - 12) = 3.74920 eV 2 --> A + e( 11 - 12) = 3.74920 eV 2 --> B + e( 13 - 14) = 4.46453 eV 2 --> A + e( 13 - 14) = 4.46453 eV 2 --> B + e( 15 - 16) = 4.98138 eV 2 --> A + e( 15 - 16) = 4.98138 eV 2 --> B + e( 17 - 18) = 5.72763 eV 2 --> A + e( 17 - 18) = 5.72763 eV 2 --> B + e( 19 - 20) = 6.31386 eV 2 --> A + e( 19 - 20) = 6.31386 eV 2 --> B + e( 21 - 22) = 6.77519 eV 2 --> A + e( 21 - 22) = 6.77519 eV 2 --> B + e( 23 - 24) = 8.00241 eV 2 --> A + e( 23 - 24) = 8.00241 eV 2 --> B + e( 25 - 26) = 8.84567 eV 2 --> A + e( 25 - 26) = 8.84567 eV 2 --> B + e( 27 - 28) = 9.38546 eV 2 --> A + e( 27 - 28) = 9.38546 eV 2 --> B + e( 29 - 30) = 9.93190 eV 2 --> A + e( 29 - 30) = 9.93190 eV 2 --> B + e( 31 - 32) = 10.70803 eV 2 --> A + e( 31 - 32) = 10.70803 eV 2 --> B + e( 33 - 34) = 18.47991 eV 2 --> A + e( 33 - 34) = 18.47991 eV 2 --> B + e( 35 - 36) = 21.21811 eV 2 --> A + e( 35 - 36) = 21.21811 eV 2 --> B + e( 37 - 38) = 21.90091 eV 2 --> A + e( 37 - 38) = 21.90091 eV 2 --> B + e( 39 - 40) = 22.24279 eV 2 --> A + e( 39 - 40) = 22.24279 eV 2 --> B + e( 41 - 42) = 22.92113 eV 2 --> A + e( 41 - 42) = 22.92113 eV 2 --> B + e( 43 - 44) = 24.01041 eV 2 --> A + e( 43 - 44) = 24.01041 eV 2 --> B + e( 45 - 46) = 24.09124 eV 2 --> A + e( 45 - 46) = 24.09124 eV 2 --> B + e( 47 - 48) = 24.34625 eV 2 --> A + e( 47 - 48) = 24.34625 eV 2 --> B + e( 49 - 50) = 24.58460 eV 2 --> A + e( 49 - 50) = 24.58460 eV 2 --> B + e( 51 - 52) = 25.01866 eV 2 --> A + e( 51 - 52) = 25.01866 eV 2 --> B + e( 53 - 54) = 25.13003 eV 2 --> A + e( 53 - 54) = 25.13003 eV 2 --> B + e( 55 - 56) = 25.89080 eV 2 --> A + e( 55 - 56) = 25.89080 eV 2 --> B + e( 57 - 58) = 26.51822 eV 2 --> A + e( 57 - 58) = 26.51822 eV 2 --> B + e( 59 - 60) = 26.78354 eV 2 --> A + e( 59 - 60) = 26.78354 eV 2 --> B + e( 61 - 62) = 27.14549 eV 2 --> A + e( 61 - 62) = 27.14549 eV 2 --> B + e( 63 - 64) = 27.32797 eV 2 --> A + e( 63 - 64) = 27.32797 eV 2 --> B + e( 65 - 66) = 31.79574 eV 2 --> A + e( 65 - 66) = 31.79574 eV 2 --> B + e( 67 - 68) = 33.08000 eV 2 --> A + e( 67 - 68) = 33.08000 eV 2 --> B + e( 69 - 70) = 33.79478 eV 2 --> A + e( 69 - 70) = 33.79478 eV 2 --> B + e( 71 - 72) = 34.11947 eV 2 --> A + e( 71 - 72) = 34.11947 eV 2 --> B + e( 73 - 74) = 34.22185 eV 2 --> A + e( 73 - 74) = 34.22185 eV 2 --> B + e( 75 - 76) = 35.43580 eV 2 --> A + e( 75 - 76) = 35.43580 eV 2 --> B + e( 77 - 78) = 35.46570 eV 2 --> A + e( 77 - 78) = 35.46570 eV 2 --> B + e( 79 - 80) = 36.00250 eV 2 --> A + e( 79 - 80) = 36.00250 eV 2 --> B + e( 81 - 82) = 38.11617 eV 2 --> A + e( 81 - 82) = 38.11617 eV 2 --> B + e( 83 - 84) = 38.70337 eV 2 --> A + e( 83 - 84) = 38.70337 eV 2 --> B + e( 85 - 86) = 41.50835 eV 2 --> A + e( 85 - 86) = 41.50835 eV 2 --> B + e( 87 - 88) = 41.98924 eV 2 --> A + e( 87 - 88) = 41.98924 eV 2 --> B + e( 89 - 90) = 45.42962 eV 2 --> A + e( 89 - 90) = 45.42962 eV 2 --> B + e( 91 - 92) = 46.08201 eV 2 --> A + e( 91 - 92) = 46.08201 eV 2 --> B + e( 93 - 94) = 46.29257 eV 2 --> A + e( 93 - 94) = 46.29257 eV 2 --> B + e( 95 - 96) = 46.63766 eV 2 --> A + e( 95 - 96) = 46.63766 eV 2 --> B + e( 97 - 98) = 46.82717 eV 2 --> A + e( 97 - 98) = 46.82717 eV 2 --> B + e( 99 -100) = 47.91118 eV 2 --> A + e( 99 -100) = 47.91118 eV 2 --> B + e(101 -102) = 51.03691 eV 2 --> A + e(101 -102) = 51.03691 eV 2 --> B + e(103 -104) = 51.70532 eV 2 --> A + e(103 -104) = 51.70532 eV 2 --> B + e(105 -106) = 53.61202 eV 2 --> A + e(105 -106) = 53.61202 eV 2 --> B + e(107 -108) = 54.06272 eV 2 --> A + e(107 -108) = 54.06272 eV 2 --> B + e(109 -110) = 54.35381 eV 2 --> A + e(109 -110) = 54.35381 eV 2 --> B + e(111 -112) = 54.71882 eV 2 --> A + e(111 -112) = 54.71882 eV 2 --> B + e(113 -114) = 54.93160 eV 2 --> A + e(113 -114) = 54.93160 eV 2 --> B + e(115 -116) = 55.51580 eV 2 --> A + e(115 -116) = 55.51580 eV 2 --> B + e(117 -118) = 56.64075 eV 2 --> A + e(117 -118) = 56.64075 eV 2 --> B + e(119 -120) = 56.69007 eV 2 --> A + e(119 -120) = 56.69007 eV 2 --> B + e(121 -122) = 57.00687 eV 2 --> A + e(121 -122) = 57.00687 eV 2 --> B + e(123 -124) = 57.29484 eV 2 --> A + e(123 -124) = 57.29484 eV 2 --> B + e(125 -126) = 58.75772 eV 2 --> A + e(125 -126) = 58.75772 eV 2 --> B + e(127 -128) = 59.01882 eV 2 --> A + e(127 -128) = 59.01882 eV 2 --> B + e(129 -130) = 59.17702 eV 2 --> A + e(129 -130) = 59.17702 eV 2 --> B + e(131 -132) = 61.27081 eV 2 --> A + e(131 -132) = 61.27081 eV 2 --> B + e(133 -134) = 62.95782 eV 2 --> A + e(133 -134) = 62.95782 eV 2 --> B + e(135 -136) = 63.53000 eV 2 --> A + e(135 -136) = 63.53000 eV 2 --> B + e(137 -138) = 64.42691 eV 2 --> A + e(137 -138) = 64.42691 eV 2 --> B + e(139 -140) = 65.54855 eV 2 --> A + e(139 -140) = 65.54855 eV 2 --> B + e(141 -142) = 66.27940 eV 2 --> A + e(141 -142) = 66.27940 eV 2 --> B + e(143 -144) = 67.19093 eV 2 --> A + e(143 -144) = 67.19093 eV 2 --> B + e(145 -146) = 68.01722 eV 2 --> A + e(145 -146) = 68.01722 eV 2 --> B + e(147 -148) = 68.31088 eV 2 --> A + e(147 -148) = 68.31088 eV 2 --> B + e(149 -150) = 68.38144 eV 2 --> A + e(149 -150) = 68.38144 eV 2 --> B + e(151 -152) = 69.02972 eV 2 --> A + e(151 -152) = 69.02972 eV 2 --> B + e(153 -154) = 69.65491 eV 2 --> A + e(153 -154) = 69.65491 eV 2 --> B + e(155 -156) = 69.86837 eV 2 --> A + e(155 -156) = 69.86837 eV 2 --> B + e(157 -158) = 70.75502 eV 2 --> A + e(157 -158) = 70.75502 eV 2 --> B + e(159 -160) = 71.17295 eV 2 --> A + e(159 -160) = 71.17295 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.67090 eV 2 --> A + e( 1 - 2) = -5.67090 eV 2 --> B + e( 3 - 4) = -4.64086 eV 2 --> A + e( 3 - 4) = -4.64086 eV 2 --> B + e( 5 - 6) = -2.39485 eV 2 --> A + e( 5 - 6) = -2.39485 eV 2 --> B + e( 7 - 8) = 0.13266 eV 2 --> A + e( 7 - 8) = 0.13266 eV 2 --> B + e( 9 - 10) = 2.29265 eV 2 --> A + e( 9 - 10) = 2.29265 eV 2 --> B + e( 11 - 12) = 3.69278 eV 2 --> A + e( 11 - 12) = 3.69278 eV 2 --> B + e( 13 - 14) = 4.45021 eV 2 --> A + e( 13 - 14) = 4.45021 eV 2 --> B + e( 15 - 16) = 4.93890 eV 2 --> A + e( 15 - 16) = 4.93890 eV 2 --> B + e( 17 - 18) = 5.80178 eV 2 --> A + e( 17 - 18) = 5.80178 eV 2 --> B + e( 19 - 20) = 6.41505 eV 2 --> A + e( 19 - 20) = 6.41505 eV 2 --> B + e( 21 - 22) = 6.84754 eV 2 --> A + e( 21 - 22) = 6.84754 eV 2 --> B + e( 23 - 24) = 7.92933 eV 2 --> A + e( 23 - 24) = 7.92933 eV 2 --> B + e( 25 - 26) = 8.79308 eV 2 --> A + e( 25 - 26) = 8.79308 eV 2 --> B + e( 27 - 28) = 9.29858 eV 2 --> A + e( 27 - 28) = 9.29858 eV 2 --> B + e( 29 - 30) = 9.97840 eV 2 --> A + e( 29 - 30) = 9.97840 eV 2 --> B + e( 31 - 32) = 10.70881 eV 2 --> A + e( 31 - 32) = 10.70881 eV 2 --> B + e( 33 - 34) = 18.55908 eV 2 --> A + e( 33 - 34) = 18.55908 eV 2 --> B + e( 35 - 36) = 21.23627 eV 2 --> A + e( 35 - 36) = 21.23627 eV 2 --> B + e( 37 - 38) = 21.77462 eV 2 --> A + e( 37 - 38) = 21.77462 eV 2 --> B + e( 39 - 40) = 22.31943 eV 2 --> A + e( 39 - 40) = 22.31943 eV 2 --> B + e( 41 - 42) = 22.83785 eV 2 --> A + e( 41 - 42) = 22.83785 eV 2 --> B + e( 43 - 44) = 24.02838 eV 2 --> A + e( 43 - 44) = 24.02838 eV 2 --> B + e( 45 - 46) = 24.14376 eV 2 --> A + e( 45 - 46) = 24.14376 eV 2 --> B + e( 47 - 48) = 24.34104 eV 2 --> A + e( 47 - 48) = 24.34104 eV 2 --> B + e( 49 - 50) = 24.52837 eV 2 --> A + e( 49 - 50) = 24.52837 eV 2 --> B + e( 51 - 52) = 25.01777 eV 2 --> A + e( 51 - 52) = 25.01777 eV 2 --> B + e( 53 - 54) = 25.11343 eV 2 --> A + e( 53 - 54) = 25.11343 eV 2 --> B + e( 55 - 56) = 25.92506 eV 2 --> A + e( 55 - 56) = 25.92506 eV 2 --> B + e( 57 - 58) = 26.43547 eV 2 --> A + e( 57 - 58) = 26.43547 eV 2 --> B + e( 59 - 60) = 26.87851 eV 2 --> A + e( 59 - 60) = 26.87851 eV 2 --> B + e( 61 - 62) = 27.10943 eV 2 --> A + e( 61 - 62) = 27.10943 eV 2 --> B + e( 63 - 64) = 27.42747 eV 2 --> A + e( 63 - 64) = 27.42747 eV 2 --> B + e( 65 - 66) = 31.72332 eV 2 --> A + e( 65 - 66) = 31.72332 eV 2 --> B + e( 67 - 68) = 32.96177 eV 2 --> A + e( 67 - 68) = 32.96177 eV 2 --> B + e( 69 - 70) = 33.82076 eV 2 --> A + e( 69 - 70) = 33.82076 eV 2 --> B + e( 71 - 72) = 34.12964 eV 2 --> A + e( 71 - 72) = 34.12964 eV 2 --> B + e( 73 - 74) = 34.28467 eV 2 --> A + e( 73 - 74) = 34.28467 eV 2 --> B + e( 75 - 76) = 35.41551 eV 2 --> A + e( 75 - 76) = 35.41551 eV 2 --> B + e( 77 - 78) = 35.55358 eV 2 --> A + e( 77 - 78) = 35.55358 eV 2 --> B + e( 79 - 80) = 36.06046 eV 2 --> A + e( 79 - 80) = 36.06046 eV 2 --> B + e( 81 - 82) = 38.14478 eV 2 --> A + e( 81 - 82) = 38.14478 eV 2 --> B + e( 83 - 84) = 38.75816 eV 2 --> A + e( 83 - 84) = 38.75816 eV 2 --> B + e( 85 - 86) = 41.34133 eV 2 --> A + e( 85 - 86) = 41.34133 eV 2 --> B + e( 87 - 88) = 41.85075 eV 2 --> A + e( 87 - 88) = 41.85075 eV 2 --> B + e( 89 - 90) = 45.51058 eV 2 --> A + e( 89 - 90) = 45.51058 eV 2 --> B + e( 91 - 92) = 46.10600 eV 2 --> A + e( 91 - 92) = 46.10600 eV 2 --> B + e( 93 - 94) = 46.31939 eV 2 --> A + e( 93 - 94) = 46.31939 eV 2 --> B + e( 95 - 96) = 46.63092 eV 2 --> A + e( 95 - 96) = 46.63092 eV 2 --> B + e( 97 - 98) = 46.83160 eV 2 --> A + e( 97 - 98) = 46.83160 eV 2 --> B + e( 99 -100) = 47.82077 eV 2 --> A + e( 99 -100) = 47.82077 eV 2 --> B + e(101 -102) = 51.14349 eV 2 --> A + e(101 -102) = 51.14349 eV 2 --> B + e(103 -104) = 51.97384 eV 2 --> A + e(103 -104) = 51.97384 eV 2 --> B + e(105 -106) = 53.55157 eV 2 --> A + e(105 -106) = 53.55157 eV 2 --> B + e(107 -108) = 54.00691 eV 2 --> A + e(107 -108) = 54.00691 eV 2 --> B + e(109 -110) = 54.22036 eV 2 --> A + e(109 -110) = 54.22036 eV 2 --> B + e(111 -112) = 54.74274 eV 2 --> A + e(111 -112) = 54.74274 eV 2 --> B + e(113 -114) = 54.90805 eV 2 --> A + e(113 -114) = 54.90805 eV 2 --> B + e(115 -116) = 55.47584 eV 2 --> A + e(115 -116) = 55.47584 eV 2 --> B + e(117 -118) = 56.55059 eV 2 --> A + e(117 -118) = 56.55059 eV 2 --> B + e(119 -120) = 56.68185 eV 2 --> A + e(119 -120) = 56.68185 eV 2 --> B + e(121 -122) = 57.09064 eV 2 --> A + e(121 -122) = 57.09064 eV 2 --> B + e(123 -124) = 57.44096 eV 2 --> A + e(123 -124) = 57.44096 eV 2 --> B + e(125 -126) = 58.66643 eV 2 --> A + e(125 -126) = 58.66643 eV 2 --> B + e(127 -128) = 58.97890 eV 2 --> A + e(127 -128) = 58.97890 eV 2 --> B + e(129 -130) = 59.28143 eV 2 --> A + e(129 -130) = 59.28143 eV 2 --> B + e(131 -132) = 60.95783 eV 2 --> A + e(131 -132) = 60.95783 eV 2 --> B + e(133 -134) = 63.09128 eV 2 --> A + e(133 -134) = 63.09128 eV 2 --> B + e(135 -136) = 63.75774 eV 2 --> A + e(135 -136) = 63.75774 eV 2 --> B + e(137 -138) = 64.45646 eV 2 --> A + e(137 -138) = 64.45646 eV 2 --> B + e(139 -140) = 65.57852 eV 2 --> A + e(139 -140) = 65.57852 eV 2 --> B + e(141 -142) = 66.17559 eV 2 --> A + e(141 -142) = 66.17559 eV 2 --> B + e(143 -144) = 67.27536 eV 2 --> A + e(143 -144) = 67.27536 eV 2 --> B + e(145 -146) = 67.90053 eV 2 --> A + e(145 -146) = 67.90053 eV 2 --> B + e(147 -148) = 68.17000 eV 2 --> A + e(147 -148) = 68.17000 eV 2 --> B + e(149 -150) = 68.35919 eV 2 --> A + e(149 -150) = 68.35919 eV 2 --> B + e(151 -152) = 69.06867 eV 2 --> A + e(151 -152) = 69.06867 eV 2 --> B + e(153 -154) = 69.61205 eV 2 --> A + e(153 -154) = 69.61205 eV 2 --> B + e(155 -156) = 70.02892 eV 2 --> A + e(155 -156) = 70.02892 eV 2 --> B + e(157 -158) = 70.73322 eV 2 --> A + e(157 -158) = 70.73322 eV 2 --> B + e(159 -160) = 71.21162 eV 2 --> A + e(159 -160) = 71.21162 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.65046 eV 2 --> A + e( 1 - 2) = -5.65046 eV 2 --> B + e( 3 - 4) = -4.69364 eV 2 --> A + e( 3 - 4) = -4.69364 eV 2 --> B + e( 5 - 6) = -2.30949 eV 2 --> A + e( 5 - 6) = -2.30949 eV 2 --> B + e( 7 - 8) = 0.04374 eV 2 --> A + e( 7 - 8) = 0.04374 eV 2 --> B + e( 9 - 10) = 2.34109 eV 2 --> A + e( 9 - 10) = 2.34109 eV 2 --> B + e( 11 - 12) = 3.63760 eV 2 --> A + e( 11 - 12) = 3.63760 eV 2 --> B + e( 13 - 14) = 4.43844 eV 2 --> A + e( 13 - 14) = 4.43844 eV 2 --> B + e( 15 - 16) = 4.89851 eV 2 --> A + e( 15 - 16) = 4.89851 eV 2 --> B + e( 17 - 18) = 5.87630 eV 2 --> A + e( 17 - 18) = 5.87630 eV 2 --> B + e( 19 - 20) = 6.51684 eV 2 --> A + e( 19 - 20) = 6.51684 eV 2 --> B + e( 21 - 22) = 6.92032 eV 2 --> A + e( 21 - 22) = 6.92032 eV 2 --> B + e( 23 - 24) = 7.85568 eV 2 --> A + e( 23 - 24) = 7.85568 eV 2 --> B + e( 25 - 26) = 8.73818 eV 2 --> A + e( 25 - 26) = 8.73818 eV 2 --> B + e( 27 - 28) = 9.20957 eV 2 --> A + e( 27 - 28) = 9.20957 eV 2 --> B + e( 29 - 30) = 10.02384 eV 2 --> A + e( 29 - 30) = 10.02384 eV 2 --> B + e( 31 - 32) = 10.70724 eV 2 --> A + e( 31 - 32) = 10.70724 eV 2 --> B + e( 33 - 34) = 18.64218 eV 2 --> A + e( 33 - 34) = 18.64218 eV 2 --> B + e( 35 - 36) = 21.25780 eV 2 --> A + e( 35 - 36) = 21.25780 eV 2 --> B + e( 37 - 38) = 21.64733 eV 2 --> A + e( 37 - 38) = 21.64733 eV 2 --> B + e( 39 - 40) = 22.39759 eV 2 --> A + e( 39 - 40) = 22.39759 eV 2 --> B + e( 41 - 42) = 22.75521 eV 2 --> A + e( 41 - 42) = 22.75521 eV 2 --> B + e( 43 - 44) = 24.04524 eV 2 --> A + e( 43 - 44) = 24.04524 eV 2 --> B + e( 45 - 46) = 24.19771 eV 2 --> A + e( 45 - 46) = 24.19771 eV 2 --> B + e( 47 - 48) = 24.33380 eV 2 --> A + e( 47 - 48) = 24.33380 eV 2 --> B + e( 49 - 50) = 24.47094 eV 2 --> A + e( 49 - 50) = 24.47094 eV 2 --> B + e( 51 - 52) = 25.01689 eV 2 --> A + e( 51 - 52) = 25.01689 eV 2 --> B + e( 53 - 54) = 25.09881 eV 2 --> A + e( 53 - 54) = 25.09881 eV 2 --> B + e( 55 - 56) = 25.95885 eV 2 --> A + e( 55 - 56) = 25.95885 eV 2 --> B + e( 57 - 58) = 26.35065 eV 2 --> A + e( 57 - 58) = 26.35065 eV 2 --> B + e( 59 - 60) = 26.97306 eV 2 --> A + e( 59 - 60) = 26.97306 eV 2 --> B + e( 61 - 62) = 27.07244 eV 2 --> A + e( 61 - 62) = 27.07244 eV 2 --> B + e( 63 - 64) = 27.52258 eV 2 --> A + e( 63 - 64) = 27.52258 eV 2 --> B + e( 65 - 66) = 31.65652 eV 2 --> A + e( 65 - 66) = 31.65652 eV 2 --> B + e( 67 - 68) = 32.84215 eV 2 --> A + e( 67 - 68) = 32.84215 eV 2 --> B + e( 69 - 70) = 33.84727 eV 2 --> A + e( 69 - 70) = 33.84727 eV 2 --> B + e( 71 - 72) = 34.14010 eV 2 --> A + e( 71 - 72) = 34.14010 eV 2 --> B + e( 73 - 74) = 34.34581 eV 2 --> A + e( 73 - 74) = 34.34581 eV 2 --> B + e( 75 - 76) = 35.39392 eV 2 --> A + e( 75 - 76) = 35.39392 eV 2 --> B + e( 77 - 78) = 35.63979 eV 2 --> A + e( 77 - 78) = 35.63979 eV 2 --> B + e( 79 - 80) = 36.11109 eV 2 --> A + e( 79 - 80) = 36.11109 eV 2 --> B + e( 81 - 82) = 38.17903 eV 2 --> A + e( 81 - 82) = 38.17903 eV 2 --> B + e( 83 - 84) = 38.81647 eV 2 --> A + e( 83 - 84) = 38.81647 eV 2 --> B + e( 85 - 86) = 41.17380 eV 2 --> A + e( 85 - 86) = 41.17380 eV 2 --> B + e( 87 - 88) = 41.71102 eV 2 --> A + e( 87 - 88) = 41.71102 eV 2 --> B + e( 89 - 90) = 45.58792 eV 2 --> A + e( 89 - 90) = 45.58792 eV 2 --> B + e( 91 - 92) = 46.13329 eV 2 --> A + e( 91 - 92) = 46.13329 eV 2 --> B + e( 93 - 94) = 46.34708 eV 2 --> A + e( 93 - 94) = 46.34708 eV 2 --> B + e( 95 - 96) = 46.62310 eV 2 --> A + e( 95 - 96) = 46.62310 eV 2 --> B + e( 97 - 98) = 46.83467 eV 2 --> A + e( 97 - 98) = 46.83467 eV 2 --> B + e( 99 -100) = 47.73194 eV 2 --> A + e( 99 -100) = 47.73194 eV 2 --> B + e(101 -102) = 51.24964 eV 2 --> A + e(101 -102) = 51.24964 eV 2 --> B + e(103 -104) = 52.24701 eV 2 --> A + e(103 -104) = 52.24701 eV 2 --> B + e(105 -106) = 53.49702 eV 2 --> A + e(105 -106) = 53.49702 eV 2 --> B + e(107 -108) = 53.95036 eV 2 --> A + e(107 -108) = 53.95036 eV 2 --> B + e(109 -110) = 54.08981 eV 2 --> A + e(109 -110) = 54.08981 eV 2 --> B + e(111 -112) = 54.76914 eV 2 --> A + e(111 -112) = 54.76914 eV 2 --> B + e(113 -114) = 54.88948 eV 2 --> A + e(113 -114) = 54.88948 eV 2 --> B + e(115 -116) = 55.43585 eV 2 --> A + e(115 -116) = 55.43585 eV 2 --> B + e(117 -118) = 56.41503 eV 2 --> A + e(117 -118) = 56.41503 eV 2 --> B + e(119 -120) = 56.72550 eV 2 --> A + e(119 -120) = 56.72550 eV 2 --> B + e(121 -122) = 57.17412 eV 2 --> A + e(121 -122) = 57.17412 eV 2 --> B + e(123 -124) = 57.58689 eV 2 --> A + e(123 -124) = 57.58689 eV 2 --> B + e(125 -126) = 58.57340 eV 2 --> A + e(125 -126) = 58.57340 eV 2 --> B + e(127 -128) = 58.93657 eV 2 --> A + e(127 -128) = 58.93657 eV 2 --> B + e(129 -130) = 59.37194 eV 2 --> A + e(129 -130) = 59.37194 eV 2 --> B + e(131 -132) = 60.64109 eV 2 --> A + e(131 -132) = 60.64109 eV 2 --> B + e(133 -134) = 63.23121 eV 2 --> A + e(133 -134) = 63.23121 eV 2 --> B + e(135 -136) = 63.98806 eV 2 --> A + e(135 -136) = 63.98806 eV 2 --> B + e(137 -138) = 64.48795 eV 2 --> A + e(137 -138) = 64.48795 eV 2 --> B + e(139 -140) = 65.61071 eV 2 --> A + e(139 -140) = 65.61071 eV 2 --> B + e(141 -142) = 66.07621 eV 2 --> A + e(141 -142) = 66.07621 eV 2 --> B + e(143 -144) = 67.36273 eV 2 --> A + e(143 -144) = 67.36273 eV 2 --> B + e(145 -146) = 67.78564 eV 2 --> A + e(145 -146) = 67.78564 eV 2 --> B + e(147 -148) = 68.02272 eV 2 --> A + e(147 -148) = 68.02272 eV 2 --> B + e(149 -150) = 68.34526 eV 2 --> A + e(149 -150) = 68.34526 eV 2 --> B + e(151 -152) = 69.09209 eV 2 --> A + e(151 -152) = 69.09209 eV 2 --> B + e(153 -154) = 69.56455 eV 2 --> A + e(153 -154) = 69.56455 eV 2 --> B + e(155 -156) = 70.19506 eV 2 --> A + e(155 -156) = 70.19506 eV 2 --> B + e(157 -158) = 70.70346 eV 2 --> A + e(157 -158) = 70.70346 eV 2 --> B + e(159 -160) = 71.04600 eV 2 --> A + e(159 -160) = 71.04600 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.62878 eV 2 --> A + e( 1 - 2) = -5.62878 eV 2 --> B + e( 3 - 4) = -4.74527 eV 2 --> A + e( 3 - 4) = -4.74527 eV 2 --> B + e( 5 - 6) = -2.22341 eV 2 --> A + e( 5 - 6) = -2.22341 eV 2 --> B + e( 7 - 8) = -0.04562 eV 2 --> A + e( 7 - 8) = -0.04562 eV 2 --> B + e( 9 - 10) = 2.38950 eV 2 --> A + e( 9 - 10) = 2.38950 eV 2 --> B + e( 11 - 12) = 3.58241 eV 2 --> A + e( 11 - 12) = 3.58241 eV 2 --> B + e( 13 - 14) = 4.42989 eV 2 --> A + e( 13 - 14) = 4.42989 eV 2 --> B + e( 15 - 16) = 4.85884 eV 2 --> A + e( 15 - 16) = 4.85884 eV 2 --> B + e( 17 - 18) = 5.95116 eV 2 --> A + e( 17 - 18) = 5.95116 eV 2 --> B + e( 19 - 20) = 6.62087 eV 2 --> A + e( 19 - 20) = 6.62087 eV 2 --> B + e( 21 - 22) = 6.99347 eV 2 --> A + e( 21 - 22) = 6.99347 eV 2 --> B + e( 23 - 24) = 7.78152 eV 2 --> A + e( 23 - 24) = 7.78152 eV 2 --> B + e( 25 - 26) = 8.68113 eV 2 --> A + e( 25 - 26) = 8.68113 eV 2 --> B + e( 27 - 28) = 9.11849 eV 2 --> A + e( 27 - 28) = 9.11849 eV 2 --> B + e( 29 - 30) = 10.06819 eV 2 --> A + e( 29 - 30) = 10.06819 eV 2 --> B + e( 31 - 32) = 10.70337 eV 2 --> A + e( 31 - 32) = 10.70337 eV 2 --> B + e( 33 - 34) = 18.72905 eV 2 --> A + e( 33 - 34) = 18.72905 eV 2 --> B + e( 35 - 36) = 21.28262 eV 2 --> A + e( 35 - 36) = 21.28262 eV 2 --> B + e( 37 - 38) = 21.51930 eV 2 --> A + e( 37 - 38) = 21.51930 eV 2 --> B + e( 39 - 40) = 22.47713 eV 2 --> A + e( 39 - 40) = 22.47713 eV 2 --> B + e( 41 - 42) = 22.67424 eV 2 --> A + e( 41 - 42) = 22.67424 eV 2 --> B + e( 43 - 44) = 24.06110 eV 2 --> A + e( 43 - 44) = 24.06110 eV 2 --> B + e( 45 - 46) = 24.24939 eV 2 --> A + e( 45 - 46) = 24.24939 eV 2 --> B + e( 47 - 48) = 24.32758 eV 2 --> A + e( 47 - 48) = 24.32758 eV 2 --> B + e( 49 - 50) = 24.41608 eV 2 --> A + e( 49 - 50) = 24.41608 eV 2 --> B + e( 51 - 52) = 25.01605 eV 2 --> A + e( 51 - 52) = 25.01605 eV 2 --> B + e( 53 - 54) = 25.08596 eV 2 --> A + e( 53 - 54) = 25.08596 eV 2 --> B + e( 55 - 56) = 25.99616 eV 2 --> A + e( 55 - 56) = 25.99616 eV 2 --> B + e( 57 - 58) = 26.26406 eV 2 --> A + e( 57 - 58) = 26.26406 eV 2 --> B + e( 59 - 60) = 27.03315 eV 2 --> A + e( 59 - 60) = 27.03315 eV 2 --> B + e( 61 - 62) = 27.06760 eV 2 --> A + e( 61 - 62) = 27.06760 eV 2 --> B + e( 63 - 64) = 27.61227 eV 2 --> A + e( 63 - 64) = 27.61227 eV 2 --> B + e( 65 - 66) = 31.59425 eV 2 --> A + e( 65 - 66) = 31.59425 eV 2 --> B + e( 67 - 68) = 32.72766 eV 2 --> A + e( 67 - 68) = 32.72766 eV 2 --> B + e( 69 - 70) = 33.87410 eV 2 --> A + e( 69 - 70) = 33.87410 eV 2 --> B + e( 71 - 72) = 34.15038 eV 2 --> A + e( 71 - 72) = 34.15038 eV 2 --> B + e( 73 - 74) = 34.40526 eV 2 --> A + e( 73 - 74) = 34.40526 eV 2 --> B + e( 75 - 76) = 35.37104 eV 2 --> A + e( 75 - 76) = 35.37104 eV 2 --> B + e( 77 - 78) = 35.72330 eV 2 --> A + e( 77 - 78) = 35.72330 eV 2 --> B + e( 79 - 80) = 36.15857 eV 2 --> A + e( 79 - 80) = 36.15857 eV 2 --> B + e( 81 - 82) = 38.21919 eV 2 --> A + e( 81 - 82) = 38.21919 eV 2 --> B + e( 83 - 84) = 38.87854 eV 2 --> A + e( 83 - 84) = 38.87854 eV 2 --> B + e( 85 - 86) = 41.00651 eV 2 --> A + e( 85 - 86) = 41.00651 eV 2 --> B + e( 87 - 88) = 41.57282 eV 2 --> A + e( 87 - 88) = 41.57282 eV 2 --> B + e( 89 - 90) = 45.66387 eV 2 --> A + e( 89 - 90) = 45.66387 eV 2 --> B + e( 91 - 92) = 46.16374 eV 2 --> A + e( 91 - 92) = 46.16374 eV 2 --> B + e( 93 - 94) = 46.37549 eV 2 --> A + e( 93 - 94) = 46.37549 eV 2 --> B + e( 95 - 96) = 46.61386 eV 2 --> A + e( 95 - 96) = 46.61386 eV 2 --> B + e( 97 - 98) = 46.83624 eV 2 --> A + e( 97 - 98) = 46.83624 eV 2 --> B + e( 99 -100) = 47.64474 eV 2 --> A + e( 99 -100) = 47.64474 eV 2 --> B + e(101 -102) = 51.35533 eV 2 --> A + e(101 -102) = 51.35533 eV 2 --> B + e(103 -104) = 52.52378 eV 2 --> A + e(103 -104) = 52.52378 eV 2 --> B + e(105 -106) = 53.44850 eV 2 --> A + e(105 -106) = 53.44850 eV 2 --> B + e(107 -108) = 53.89350 eV 2 --> A + e(107 -108) = 53.89350 eV 2 --> B + e(109 -110) = 53.96240 eV 2 --> A + e(109 -110) = 53.96240 eV 2 --> B + e(111 -112) = 54.79849 eV 2 --> A + e(111 -112) = 54.79849 eV 2 --> B + e(113 -114) = 54.87538 eV 2 --> A + e(113 -114) = 54.87538 eV 2 --> B + e(115 -116) = 55.39582 eV 2 --> A + e(115 -116) = 55.39582 eV 2 --> B + e(117 -118) = 56.28473 eV 2 --> A + e(117 -118) = 56.28473 eV 2 --> B + e(119 -120) = 56.76945 eV 2 --> A + e(119 -120) = 56.76945 eV 2 --> B + e(121 -122) = 57.25722 eV 2 --> A + e(121 -122) = 57.25722 eV 2 --> B + e(123 -124) = 57.73127 eV 2 --> A + e(123 -124) = 57.73127 eV 2 --> B + e(125 -126) = 58.48077 eV 2 --> A + e(125 -126) = 58.48077 eV 2 --> B + e(127 -128) = 58.89186 eV 2 --> A + e(127 -128) = 58.89186 eV 2 --> B + e(129 -130) = 59.44868 eV 2 --> A + e(129 -130) = 59.44868 eV 2 --> B + e(131 -132) = 60.32135 eV 2 --> A + e(131 -132) = 60.32135 eV 2 --> B + e(133 -134) = 63.37857 eV 2 --> A + e(133 -134) = 63.37857 eV 2 --> B + e(135 -136) = 64.22177 eV 2 --> A + e(135 -136) = 64.22177 eV 2 --> B + e(137 -138) = 64.52141 eV 2 --> A + e(137 -138) = 64.52141 eV 2 --> B + e(139 -140) = 65.64534 eV 2 --> A + e(139 -140) = 65.64534 eV 2 --> B + e(141 -142) = 65.98092 eV 2 --> A + e(141 -142) = 65.98092 eV 2 --> B + e(143 -144) = 67.45265 eV 2 --> A + e(143 -144) = 67.45265 eV 2 --> B + e(145 -146) = 67.67425 eV 2 --> A + e(145 -146) = 67.67425 eV 2 --> B + e(147 -148) = 67.86887 eV 2 --> A + e(147 -148) = 67.86887 eV 2 --> B + e(149 -150) = 68.34333 eV 2 --> A + e(149 -150) = 68.34333 eV 2 --> B + e(151 -152) = 69.09493 eV 2 --> A + e(151 -152) = 69.09493 eV 2 --> B + e(153 -154) = 69.51255 eV 2 --> A + e(153 -154) = 69.51255 eV 2 --> B + e(155 -156) = 70.36646 eV 2 --> A + e(155 -156) = 70.36646 eV 2 --> B + e(157 -158) = 70.67079 eV 2 --> A + e(157 -158) = 70.67079 eV 2 --> B + e(159 -160) = 70.86241 eV 2 --> A + e(159 -160) = 70.86241 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.60588 eV 2 --> A + e( 1 - 2) = -5.60588 eV 2 --> B + e( 3 - 4) = -4.79585 eV 2 --> A + e( 3 - 4) = -4.79585 eV 2 --> B + e( 5 - 6) = -2.13666 eV 2 --> A + e( 5 - 6) = -2.13666 eV 2 --> B + e( 7 - 8) = -0.13588 eV 2 --> A + e( 7 - 8) = -0.13588 eV 2 --> B + e( 9 - 10) = 2.43749 eV 2 --> A + e( 9 - 10) = 2.43749 eV 2 --> B + e( 11 - 12) = 3.52783 eV 2 --> A + e( 11 - 12) = 3.52783 eV 2 --> B + e( 13 - 14) = 4.42350 eV 2 --> A + e( 13 - 14) = 4.42350 eV 2 --> B + e( 15 - 16) = 4.82063 eV 2 --> A + e( 15 - 16) = 4.82063 eV 2 --> B + e( 17 - 18) = 6.02618 eV 2 --> A + e( 17 - 18) = 6.02618 eV 2 --> B + e( 19 - 20) = 6.72542 eV 2 --> A + e( 19 - 20) = 6.72542 eV 2 --> B + e( 21 - 22) = 7.06670 eV 2 --> A + e( 21 - 22) = 7.06670 eV 2 --> B + e( 23 - 24) = 7.70689 eV 2 --> A + e( 23 - 24) = 7.70689 eV 2 --> B + e( 25 - 26) = 8.62207 eV 2 --> A + e( 25 - 26) = 8.62207 eV 2 --> B + e( 27 - 28) = 9.02546 eV 2 --> A + e( 27 - 28) = 9.02546 eV 2 --> B + e( 29 - 30) = 10.11140 eV 2 --> A + e( 29 - 30) = 10.11140 eV 2 --> B + e( 31 - 32) = 10.69697 eV 2 --> A + e( 31 - 32) = 10.69697 eV 2 --> B + e( 33 - 34) = 18.81951 eV 2 --> A + e( 33 - 34) = 18.81951 eV 2 --> B + e( 35 - 36) = 21.31068 eV 2 --> A + e( 35 - 36) = 21.31068 eV 2 --> B + e( 37 - 38) = 21.39053 eV 2 --> A + e( 37 - 38) = 21.39053 eV 2 --> B + e( 39 - 40) = 22.55745 eV 2 --> A + e( 39 - 40) = 22.55745 eV 2 --> B + e( 41 - 42) = 22.59368 eV 2 --> A + e( 41 - 42) = 22.59368 eV 2 --> B + e( 43 - 44) = 24.07612 eV 2 --> A + e( 43 - 44) = 24.07612 eV 2 --> B + e( 45 - 46) = 24.27777 eV 2 --> A + e( 45 - 46) = 24.27777 eV 2 --> B + e( 47 - 48) = 24.31967 eV 2 --> A + e( 47 - 48) = 24.31967 eV 2 --> B + e( 49 - 50) = 24.38486 eV 2 --> A + e( 49 - 50) = 24.38486 eV 2 --> B + e( 51 - 52) = 25.01525 eV 2 --> A + e( 51 - 52) = 25.01525 eV 2 --> B + e( 53 - 54) = 25.07387 eV 2 --> A + e( 53 - 54) = 25.07387 eV 2 --> B + e( 55 - 56) = 26.03285 eV 2 --> A + e( 55 - 56) = 26.03285 eV 2 --> B + e( 57 - 58) = 26.17529 eV 2 --> A + e( 57 - 58) = 26.17529 eV 2 --> B + e( 59 - 60) = 26.99253 eV 2 --> A + e( 59 - 60) = 26.99253 eV 2 --> B + e( 61 - 62) = 27.16128 eV 2 --> A + e( 61 - 62) = 27.16128 eV 2 --> B + e( 63 - 64) = 27.69562 eV 2 --> A + e( 63 - 64) = 27.69562 eV 2 --> B + e( 65 - 66) = 31.53834 eV 2 --> A + e( 65 - 66) = 31.53834 eV 2 --> B + e( 67 - 68) = 32.61145 eV 2 --> A + e( 67 - 68) = 32.61145 eV 2 --> B + e( 69 - 70) = 33.90106 eV 2 --> A + e( 69 - 70) = 33.90106 eV 2 --> B + e( 71 - 72) = 34.15977 eV 2 --> A + e( 71 - 72) = 34.15977 eV 2 --> B + e( 73 - 74) = 34.46259 eV 2 --> A + e( 73 - 74) = 34.46259 eV 2 --> B + e( 75 - 76) = 35.34685 eV 2 --> A + e( 75 - 76) = 35.34685 eV 2 --> B + e( 77 - 78) = 35.80368 eV 2 --> A + e( 77 - 78) = 35.80368 eV 2 --> B + e( 79 - 80) = 36.20145 eV 2 --> A + e( 79 - 80) = 36.20145 eV 2 --> B + e( 81 - 82) = 38.26549 eV 2 --> A + e( 81 - 82) = 38.26549 eV 2 --> B + e( 83 - 84) = 38.94466 eV 2 --> A + e( 83 - 84) = 38.94466 eV 2 --> B + e( 85 - 86) = 40.84013 eV 2 --> A + e( 85 - 86) = 40.84013 eV 2 --> B + e( 87 - 88) = 41.43328 eV 2 --> A + e( 87 - 88) = 41.43328 eV 2 --> B + e( 89 - 90) = 45.73640 eV 2 --> A + e( 89 - 90) = 45.73640 eV 2 --> B + e( 91 - 92) = 46.19725 eV 2 --> A + e( 91 - 92) = 46.19725 eV 2 --> B + e( 93 - 94) = 46.40445 eV 2 --> A + e( 93 - 94) = 46.40445 eV 2 --> B + e( 95 - 96) = 46.60312 eV 2 --> A + e( 95 - 96) = 46.60312 eV 2 --> B + e( 97 - 98) = 46.83610 eV 2 --> A + e( 97 - 98) = 46.83610 eV 2 --> B + e( 99 -100) = 47.55921 eV 2 --> A + e( 99 -100) = 47.55921 eV 2 --> B + e(101 -102) = 51.46058 eV 2 --> A + e(101 -102) = 51.46058 eV 2 --> B + e(103 -104) = 52.80294 eV 2 --> A + e(103 -104) = 52.80294 eV 2 --> B + e(105 -106) = 53.40571 eV 2 --> A + e(105 -106) = 53.40571 eV 2 --> B + e(107 -108) = 53.83676 eV 2 --> A + e(107 -108) = 53.83676 eV 2 --> B + e(109 -110) = 53.83760 eV 2 --> A + e(109 -110) = 53.83760 eV 2 --> B + e(111 -112) = 54.83148 eV 2 --> A + e(111 -112) = 54.83148 eV 2 --> B + e(113 -114) = 54.86634 eV 2 --> A + e(113 -114) = 54.86634 eV 2 --> B + e(115 -116) = 55.35463 eV 2 --> A + e(115 -116) = 55.35463 eV 2 --> B + e(117 -118) = 56.15902 eV 2 --> A + e(117 -118) = 56.15902 eV 2 --> B + e(119 -120) = 56.81508 eV 2 --> A + e(119 -120) = 56.81508 eV 2 --> B + e(121 -122) = 57.33869 eV 2 --> A + e(121 -122) = 57.33869 eV 2 --> B + e(123 -124) = 57.87423 eV 2 --> A + e(123 -124) = 57.87423 eV 2 --> B + e(125 -126) = 58.38774 eV 2 --> A + e(125 -126) = 58.38774 eV 2 --> B + e(127 -128) = 58.84482 eV 2 --> A + e(127 -128) = 58.84482 eV 2 --> B + e(129 -130) = 59.50942 eV 2 --> A + e(129 -130) = 59.50942 eV 2 --> B + e(131 -132) = 59.99917 eV 2 --> A + e(131 -132) = 59.99917 eV 2 --> B + e(133 -134) = 63.53266 eV 2 --> A + e(133 -134) = 63.53266 eV 2 --> B + e(135 -136) = 64.45641 eV 2 --> A + e(135 -136) = 64.45641 eV 2 --> B + e(137 -138) = 64.55685 eV 2 --> A + e(137 -138) = 64.55685 eV 2 --> B + e(139 -140) = 65.68269 eV 2 --> A + e(139 -140) = 65.68269 eV 2 --> B + e(141 -142) = 65.88860 eV 2 --> A + e(141 -142) = 65.88860 eV 2 --> B + e(143 -144) = 67.54477 eV 2 --> A + e(143 -144) = 67.54477 eV 2 --> B + e(145 -146) = 67.56522 eV 2 --> A + e(145 -146) = 67.56522 eV 2 --> B + e(147 -148) = 67.70862 eV 2 --> A + e(147 -148) = 67.70862 eV 2 --> B + e(149 -150) = 68.34907 eV 2 --> A + e(149 -150) = 68.34907 eV 2 --> B + e(151 -152) = 69.07237 eV 2 --> A + e(151 -152) = 69.07237 eV 2 --> B + e(153 -154) = 69.45613 eV 2 --> A + e(153 -154) = 69.45613 eV 2 --> B + e(155 -156) = 70.54270 eV 2 --> A + e(155 -156) = 70.54270 eV 2 --> B + e(157 -158) = 70.64381 eV 2 --> A + e(157 -158) = 70.64381 eV 2 --> B + e(159 -160) = 70.68187 eV 2 --> A + e(159 -160) = 70.68187 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.58175 eV 2 --> A + e( 1 - 2) = -5.58175 eV 2 --> B + e( 3 - 4) = -4.84518 eV 2 --> A + e( 3 - 4) = -4.84518 eV 2 --> B + e( 5 - 6) = -2.04924 eV 2 --> A + e( 5 - 6) = -2.04924 eV 2 --> B + e( 7 - 8) = -0.22672 eV 2 --> A + e( 7 - 8) = -0.22672 eV 2 --> B + e( 9 - 10) = 2.48516 eV 2 --> A + e( 9 - 10) = 2.48516 eV 2 --> B + e( 11 - 12) = 3.47385 eV 2 --> A + e( 11 - 12) = 3.47385 eV 2 --> B + e( 13 - 14) = 4.41921 eV 2 --> A + e( 13 - 14) = 4.41921 eV 2 --> B + e( 15 - 16) = 4.78391 eV 2 --> A + e( 15 - 16) = 4.78391 eV 2 --> B + e( 17 - 18) = 6.10161 eV 2 --> A + e( 17 - 18) = 6.10161 eV 2 --> B + e( 19 - 20) = 6.83084 eV 2 --> A + e( 19 - 20) = 6.83084 eV 2 --> B + e( 21 - 22) = 7.14044 eV 2 --> A + e( 21 - 22) = 7.14044 eV 2 --> B + e( 23 - 24) = 7.63186 eV 2 --> A + e( 23 - 24) = 7.63186 eV 2 --> B + e( 25 - 26) = 8.56115 eV 2 --> A + e( 25 - 26) = 8.56115 eV 2 --> B + e( 27 - 28) = 8.93059 eV 2 --> A + e( 27 - 28) = 8.93059 eV 2 --> B + e( 29 - 30) = 10.15343 eV 2 --> A + e( 29 - 30) = 10.15343 eV 2 --> B + e( 31 - 32) = 10.68815 eV 2 --> A + e( 31 - 32) = 10.68815 eV 2 --> B + e( 33 - 34) = 18.91339 eV 2 --> A + e( 33 - 34) = 18.91339 eV 2 --> B + e( 35 - 36) = 21.26141 eV 2 --> A + e( 35 - 36) = 21.26141 eV 2 --> B + e( 37 - 38) = 21.34192 eV 2 --> A + e( 37 - 38) = 21.34192 eV 2 --> B + e( 39 - 40) = 22.51419 eV 2 --> A + e( 39 - 40) = 22.51419 eV 2 --> B + e( 41 - 42) = 22.63825 eV 2 --> A + e( 41 - 42) = 22.63825 eV 2 --> B + e( 43 - 44) = 24.09040 eV 2 --> A + e( 43 - 44) = 24.09040 eV 2 --> B + e( 45 - 46) = 24.24379 eV 2 --> A + e( 45 - 46) = 24.24379 eV 2 --> B + e( 47 - 48) = 24.31085 eV 2 --> A + e( 47 - 48) = 24.31085 eV 2 --> B + e( 49 - 50) = 24.41640 eV 2 --> A + e( 49 - 50) = 24.41640 eV 2 --> B + e( 51 - 52) = 25.01451 eV 2 --> A + e( 51 - 52) = 25.01451 eV 2 --> B + e( 53 - 54) = 25.06242 eV 2 --> A + e( 53 - 54) = 25.06242 eV 2 --> B + e( 55 - 56) = 26.07057 eV 2 --> A + e( 55 - 56) = 26.07057 eV 2 --> B + e( 57 - 58) = 26.08600 eV 2 --> A + e( 57 - 58) = 26.08600 eV 2 --> B + e( 59 - 60) = 26.95077 eV 2 --> A + e( 59 - 60) = 26.95077 eV 2 --> B + e( 61 - 62) = 27.25205 eV 2 --> A + e( 61 - 62) = 27.25205 eV 2 --> B + e( 63 - 64) = 27.77163 eV 2 --> A + e( 63 - 64) = 27.77163 eV 2 --> B + e( 65 - 66) = 31.48970 eV 2 --> A + e( 65 - 66) = 31.48970 eV 2 --> B + e( 67 - 68) = 32.49585 eV 2 --> A + e( 67 - 68) = 32.49585 eV 2 --> B + e( 69 - 70) = 33.92795 eV 2 --> A + e( 69 - 70) = 33.92795 eV 2 --> B + e( 71 - 72) = 34.16840 eV 2 --> A + e( 71 - 72) = 34.16840 eV 2 --> B + e( 73 - 74) = 34.51860 eV 2 --> A + e( 73 - 74) = 34.51860 eV 2 --> B + e( 75 - 76) = 35.32137 eV 2 --> A + e( 75 - 76) = 35.32137 eV 2 --> B + e( 77 - 78) = 35.88037 eV 2 --> A + e( 77 - 78) = 35.88037 eV 2 --> B + e( 79 - 80) = 36.23951 eV 2 --> A + e( 79 - 80) = 36.23951 eV 2 --> B + e( 81 - 82) = 38.31785 eV 2 --> A + e( 81 - 82) = 38.31785 eV 2 --> B + e( 83 - 84) = 39.01507 eV 2 --> A + e( 83 - 84) = 39.01507 eV 2 --> B + e( 85 - 86) = 40.67528 eV 2 --> A + e( 85 - 86) = 40.67528 eV 2 --> B + e( 87 - 88) = 41.29343 eV 2 --> A + e( 87 - 88) = 41.29343 eV 2 --> B + e( 89 - 90) = 45.80522 eV 2 --> A + e( 89 - 90) = 45.80522 eV 2 --> B + e( 91 - 92) = 46.23371 eV 2 --> A + e( 91 - 92) = 46.23371 eV 2 --> B + e( 93 - 94) = 46.43378 eV 2 --> A + e( 93 - 94) = 46.43378 eV 2 --> B + e( 95 - 96) = 46.59071 eV 2 --> A + e( 95 - 96) = 46.59071 eV 2 --> B + e( 97 - 98) = 46.83399 eV 2 --> A + e( 97 - 98) = 46.83399 eV 2 --> B + e( 99 -100) = 47.47533 eV 2 --> A + e( 99 -100) = 47.47533 eV 2 --> B + e(101 -102) = 51.56540 eV 2 --> A + e(101 -102) = 51.56540 eV 2 --> B + e(103 -104) = 53.08293 eV 2 --> A + e(103 -104) = 53.08293 eV 2 --> B + e(105 -106) = 53.36924 eV 2 --> A + e(105 -106) = 53.36924 eV 2 --> B + e(107 -108) = 53.71543 eV 2 --> A + e(107 -108) = 53.71543 eV 2 --> B + e(109 -110) = 53.78057 eV 2 --> A + e(109 -110) = 53.78057 eV 2 --> B + e(111 -112) = 54.86254 eV 2 --> A + e(111 -112) = 54.86254 eV 2 --> B + e(113 -114) = 54.86924 eV 2 --> A + e(113 -114) = 54.86924 eV 2 --> B + e(115 -116) = 55.31428 eV 2 --> A + e(115 -116) = 55.31428 eV 2 --> B + e(117 -118) = 56.03804 eV 2 --> A + e(117 -118) = 56.03804 eV 2 --> B + e(119 -120) = 56.86253 eV 2 --> A + e(119 -120) = 56.86253 eV 2 --> B + e(121 -122) = 57.41893 eV 2 --> A + e(121 -122) = 57.41893 eV 2 --> B + e(123 -124) = 58.01537 eV 2 --> A + e(123 -124) = 58.01537 eV 2 --> B + e(125 -126) = 58.29524 eV 2 --> A + e(125 -126) = 58.29524 eV 2 --> B + e(127 -128) = 58.79548 eV 2 --> A + e(127 -128) = 58.79548 eV 2 --> B + e(129 -130) = 59.55381 eV 2 --> A + e(129 -130) = 59.55381 eV 2 --> B + e(131 -132) = 59.67474 eV 2 --> A + e(131 -132) = 59.67474 eV 2 --> B + e(133 -134) = 63.69384 eV 2 --> A + e(133 -134) = 63.69384 eV 2 --> B + e(135 -136) = 64.59428 eV 2 --> A + e(135 -136) = 64.59428 eV 2 --> B + e(137 -138) = 64.69152 eV 2 --> A + e(137 -138) = 64.69152 eV 2 --> B + e(139 -140) = 65.72291 eV 2 --> A + e(139 -140) = 65.72291 eV 2 --> B + e(141 -142) = 65.80060 eV 2 --> A + e(141 -142) = 65.80060 eV 2 --> B + e(143 -144) = 67.45962 eV 2 --> A + e(143 -144) = 67.45962 eV 2 --> B + e(145 -146) = 67.54209 eV 2 --> A + e(145 -146) = 67.54209 eV 2 --> B + e(147 -148) = 67.63871 eV 2 --> A + e(147 -148) = 67.63871 eV 2 --> B + e(149 -150) = 68.36372 eV 2 --> A + e(149 -150) = 68.36372 eV 2 --> B + e(151 -152) = 69.02079 eV 2 --> A + e(151 -152) = 69.02079 eV 2 --> B + e(153 -154) = 69.39426 eV 2 --> A + e(153 -154) = 69.39426 eV 2 --> B + e(155 -156) = 70.50501 eV 2 --> A + e(155 -156) = 70.50501 eV 2 --> B + e(157 -158) = 70.62853 eV 2 --> A + e(157 -158) = 70.62853 eV 2 --> B + e(159 -160) = 70.72368 eV 2 --> A + e(159 -160) = 70.72368 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.55639 eV 2 --> A + e( 1 - 2) = -5.55639 eV 2 --> B + e( 3 - 4) = -4.89305 eV 2 --> A + e( 3 - 4) = -4.89305 eV 2 --> B + e( 5 - 6) = -1.96120 eV 2 --> A + e( 5 - 6) = -1.96120 eV 2 --> B + e( 7 - 8) = -0.31799 eV 2 --> A + e( 7 - 8) = -0.31799 eV 2 --> B + e( 9 - 10) = 2.53275 eV 2 --> A + e( 9 - 10) = 2.53275 eV 2 --> B + e( 11 - 12) = 3.42045 eV 2 --> A + e( 11 - 12) = 3.42045 eV 2 --> B + e( 13 - 14) = 4.41784 eV 2 --> A + e( 13 - 14) = 4.41784 eV 2 --> B + e( 15 - 16) = 4.74870 eV 2 --> A + e( 15 - 16) = 4.74870 eV 2 --> B + e( 17 - 18) = 6.17792 eV 2 --> A + e( 17 - 18) = 6.17792 eV 2 --> B + e( 19 - 20) = 6.93710 eV 2 --> A + e( 19 - 20) = 6.93710 eV 2 --> B + e( 21 - 22) = 7.21503 eV 2 --> A + e( 21 - 22) = 7.21503 eV 2 --> B + e( 23 - 24) = 7.55670 eV 2 --> A + e( 23 - 24) = 7.55670 eV 2 --> B + e( 25 - 26) = 8.49851 eV 2 --> A + e( 25 - 26) = 8.49851 eV 2 --> B + e( 27 - 28) = 8.83400 eV 2 --> A + e( 27 - 28) = 8.83400 eV 2 --> B + e( 29 - 30) = 10.19475 eV 2 --> A + e( 29 - 30) = 10.19475 eV 2 --> B + e( 31 - 32) = 10.67805 eV 2 --> A + e( 31 - 32) = 10.67805 eV 2 --> B + e( 33 - 34) = 19.01053 eV 2 --> A + e( 33 - 34) = 19.01053 eV 2 --> B + e( 35 - 36) = 21.13451 eV 2 --> A + e( 35 - 36) = 21.13451 eV 2 --> B + e( 37 - 38) = 21.37627 eV 2 --> A + e( 37 - 38) = 21.37627 eV 2 --> B + e( 39 - 40) = 22.43616 eV 2 --> A + e( 39 - 40) = 22.43616 eV 2 --> B + e( 41 - 42) = 22.72245 eV 2 --> A + e( 41 - 42) = 22.72245 eV 2 --> B + e( 43 - 44) = 24.10407 eV 2 --> A + e( 43 - 44) = 24.10407 eV 2 --> B + e( 45 - 46) = 24.18275 eV 2 --> A + e( 45 - 46) = 24.18275 eV 2 --> B + e( 47 - 48) = 24.30185 eV 2 --> A + e( 47 - 48) = 24.30185 eV 2 --> B + e( 49 - 50) = 24.47640 eV 2 --> A + e( 49 - 50) = 24.47640 eV 2 --> B + e( 51 - 52) = 25.01386 eV 2 --> A + e( 51 - 52) = 25.01386 eV 2 --> B + e( 53 - 54) = 25.05603 eV 2 --> A + e( 53 - 54) = 25.05603 eV 2 --> B + e( 55 - 56) = 25.99706 eV 2 --> A + e( 55 - 56) = 25.99706 eV 2 --> B + e( 57 - 58) = 26.10958 eV 2 --> A + e( 57 - 58) = 26.10958 eV 2 --> B + e( 59 - 60) = 26.90804 eV 2 --> A + e( 59 - 60) = 26.90804 eV 2 --> B + e( 61 - 62) = 27.34256 eV 2 --> A + e( 61 - 62) = 27.34256 eV 2 --> B + e( 63 - 64) = 27.83929 eV 2 --> A + e( 63 - 64) = 27.83929 eV 2 --> B + e( 65 - 66) = 31.44928 eV 2 --> A + e( 65 - 66) = 31.44928 eV 2 --> B + e( 67 - 68) = 32.38314 eV 2 --> A + e( 67 - 68) = 32.38314 eV 2 --> B + e( 69 - 70) = 33.95456 eV 2 --> A + e( 69 - 70) = 33.95456 eV 2 --> B + e( 71 - 72) = 34.17681 eV 2 --> A + e( 71 - 72) = 34.17681 eV 2 --> B + e( 73 - 74) = 34.57374 eV 2 --> A + e( 73 - 74) = 34.57374 eV 2 --> B + e( 75 - 76) = 35.29457 eV 2 --> A + e( 75 - 76) = 35.29457 eV 2 --> B + e( 77 - 78) = 35.95283 eV 2 --> A + e( 77 - 78) = 35.95283 eV 2 --> B + e( 79 - 80) = 36.27351 eV 2 --> A + e( 79 - 80) = 36.27351 eV 2 --> B + e( 81 - 82) = 38.37949 eV 2 --> A + e( 81 - 82) = 38.37949 eV 2 --> B + e( 83 - 84) = 39.08999 eV 2 --> A + e( 83 - 84) = 39.08999 eV 2 --> B + e( 85 - 86) = 40.51251 eV 2 --> A + e( 85 - 86) = 40.51251 eV 2 --> B + e( 87 - 88) = 41.15463 eV 2 --> A + e( 87 - 88) = 41.15463 eV 2 --> B + e( 89 - 90) = 45.87209 eV 2 --> A + e( 89 - 90) = 45.87209 eV 2 --> B + e( 91 - 92) = 46.27311 eV 2 --> A + e( 91 - 92) = 46.27311 eV 2 --> B + e( 93 - 94) = 46.46331 eV 2 --> A + e( 93 - 94) = 46.46331 eV 2 --> B + e( 95 - 96) = 46.57645 eV 2 --> A + e( 95 - 96) = 46.57645 eV 2 --> B + e( 97 - 98) = 46.83094 eV 2 --> A + e( 97 - 98) = 46.83094 eV 2 --> B + e( 99 -100) = 47.39336 eV 2 --> A + e( 99 -100) = 47.39336 eV 2 --> B + e(101 -102) = 51.66982 eV 2 --> A + e(101 -102) = 51.66982 eV 2 --> B + e(103 -104) = 53.33960 eV 2 --> A + e(103 -104) = 53.33960 eV 2 --> B + e(105 -106) = 53.36180 eV 2 --> A + e(105 -106) = 53.36180 eV 2 --> B + e(107 -108) = 53.59581 eV 2 --> A + e(107 -108) = 53.59581 eV 2 --> B + e(109 -110) = 53.72538 eV 2 --> A + e(109 -110) = 53.72538 eV 2 --> B + e(111 -112) = 54.86418 eV 2 --> A + e(111 -112) = 54.86418 eV 2 --> B + e(113 -114) = 54.91367 eV 2 --> A + e(113 -114) = 54.91367 eV 2 --> B + e(115 -116) = 55.27849 eV 2 --> A + e(115 -116) = 55.27849 eV 2 --> B + e(117 -118) = 55.92261 eV 2 --> A + e(117 -118) = 55.92261 eV 2 --> B + e(119 -120) = 56.91194 eV 2 --> A + e(119 -120) = 56.91194 eV 2 --> B + e(121 -122) = 57.50520 eV 2 --> A + e(121 -122) = 57.50520 eV 2 --> B + e(123 -124) = 58.15427 eV 2 --> A + e(123 -124) = 58.15427 eV 2 --> B + e(125 -126) = 58.20365 eV 2 --> A + e(125 -126) = 58.20365 eV 2 --> B + e(127 -128) = 58.74391 eV 2 --> A + e(127 -128) = 58.74391 eV 2 --> B + e(129 -130) = 59.34995 eV 2 --> A + e(129 -130) = 59.34995 eV 2 --> B + e(131 -132) = 59.58309 eV 2 --> A + e(131 -132) = 59.58309 eV 2 --> B + e(133 -134) = 63.86245 eV 2 --> A + e(133 -134) = 63.86245 eV 2 --> B + e(135 -136) = 64.63373 eV 2 --> A + e(135 -136) = 64.63373 eV 2 --> B + e(137 -138) = 64.92609 eV 2 --> A + e(137 -138) = 64.92609 eV 2 --> B + e(139 -140) = 65.71710 eV 2 --> A + e(139 -140) = 65.71710 eV 2 --> B + e(141 -142) = 65.76607 eV 2 --> A + e(141 -142) = 65.76607 eV 2 --> B + e(143 -144) = 67.35891 eV 2 --> A + e(143 -144) = 67.35891 eV 2 --> B + e(145 -146) = 67.36948 eV 2 --> A + e(145 -146) = 67.36948 eV 2 --> B + e(147 -148) = 67.73410 eV 2 --> A + e(147 -148) = 67.73410 eV 2 --> B + e(149 -150) = 68.38929 eV 2 --> A + e(149 -150) = 68.38929 eV 2 --> B + e(151 -152) = 68.93892 eV 2 --> A + e(151 -152) = 68.93892 eV 2 --> B + e(153 -154) = 69.33111 eV 2 --> A + e(153 -154) = 69.33111 eV 2 --> B + e(155 -156) = 70.33243 eV 2 --> A + e(155 -156) = 70.33243 eV 2 --> B + e(157 -158) = 70.62837 eV 2 --> A + e(157 -158) = 70.62837 eV 2 --> B + e(159 -160) = 70.90985 eV 2 --> A + e(159 -160) = 70.90985 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.52981 eV 2 --> A + e( 1 - 2) = -5.52981 eV 2 --> B + e( 3 - 4) = -4.94004 eV 2 --> A + e( 3 - 4) = -4.94004 eV 2 --> B + e( 5 - 6) = -1.87258 eV 2 --> A + e( 5 - 6) = -1.87258 eV 2 --> B + e( 7 - 8) = -0.40952 eV 2 --> A + e( 7 - 8) = -0.40952 eV 2 --> B + e( 9 - 10) = 2.58025 eV 2 --> A + e( 9 - 10) = 2.58025 eV 2 --> B + e( 11 - 12) = 3.36762 eV 2 --> A + e( 11 - 12) = 3.36762 eV 2 --> B + e( 13 - 14) = 4.41925 eV 2 --> A + e( 13 - 14) = 4.41925 eV 2 --> B + e( 15 - 16) = 4.71504 eV 2 --> A + e( 15 - 16) = 4.71504 eV 2 --> B + e( 17 - 18) = 6.25392 eV 2 --> A + e( 17 - 18) = 6.25392 eV 2 --> B + e( 19 - 20) = 7.04452 eV 2 --> A + e( 19 - 20) = 7.04452 eV 2 --> B + e( 21 - 22) = 7.28917 eV 2 --> A + e( 21 - 22) = 7.28917 eV 2 --> B + e( 23 - 24) = 7.48096 eV 2 --> A + e( 23 - 24) = 7.48096 eV 2 --> B + e( 25 - 26) = 8.43430 eV 2 --> A + e( 25 - 26) = 8.43430 eV 2 --> B + e( 27 - 28) = 8.73580 eV 2 --> A + e( 27 - 28) = 8.73580 eV 2 --> B + e( 29 - 30) = 10.23433 eV 2 --> A + e( 29 - 30) = 10.23433 eV 2 --> B + e( 31 - 32) = 10.66565 eV 2 --> A + e( 31 - 32) = 10.66565 eV 2 --> B + e( 33 - 34) = 19.11076 eV 2 --> A + e( 33 - 34) = 19.11076 eV 2 --> B + e( 35 - 36) = 21.00584 eV 2 --> A + e( 35 - 36) = 21.00584 eV 2 --> B + e( 37 - 38) = 21.41366 eV 2 --> A + e( 37 - 38) = 21.41366 eV 2 --> B + e( 39 - 40) = 22.35987 eV 2 --> A + e( 39 - 40) = 22.35987 eV 2 --> B + e( 41 - 42) = 22.80587 eV 2 --> A + e( 41 - 42) = 22.80587 eV 2 --> B + e( 43 - 44) = 24.11354 eV 2 --> A + e( 43 - 44) = 24.11354 eV 2 --> B + e( 45 - 46) = 24.11719 eV 2 --> A + e( 45 - 46) = 24.11719 eV 2 --> B + e( 47 - 48) = 24.29368 eV 2 --> A + e( 47 - 48) = 24.29368 eV 2 --> B + e( 49 - 50) = 24.54409 eV 2 --> A + e( 49 - 50) = 24.54409 eV 2 --> B + e( 51 - 52) = 25.01331 eV 2 --> A + e( 51 - 52) = 25.01331 eV 2 --> B + e( 53 - 54) = 25.04860 eV 2 --> A + e( 53 - 54) = 25.04860 eV 2 --> B + e( 55 - 56) = 25.90615 eV 2 --> A + e( 55 - 56) = 25.90615 eV 2 --> B + e( 57 - 58) = 26.15010 eV 2 --> A + e( 57 - 58) = 26.15010 eV 2 --> B + e( 59 - 60) = 26.86450 eV 2 --> A + e( 59 - 60) = 26.86450 eV 2 --> B + e( 61 - 62) = 27.43179 eV 2 --> A + e( 61 - 62) = 27.43179 eV 2 --> B + e( 63 - 64) = 27.89762 eV 2 --> A + e( 63 - 64) = 27.89762 eV 2 --> B + e( 65 - 66) = 31.41800 eV 2 --> A + e( 65 - 66) = 31.41800 eV 2 --> B + e( 67 - 68) = 32.27451 eV 2 --> A + e( 67 - 68) = 32.27451 eV 2 --> B + e( 69 - 70) = 33.98067 eV 2 --> A + e( 69 - 70) = 33.98067 eV 2 --> B + e( 71 - 72) = 34.18244 eV 2 --> A + e( 71 - 72) = 34.18244 eV 2 --> B + e( 73 - 74) = 34.62657 eV 2 --> A + e( 73 - 74) = 34.62657 eV 2 --> B + e( 75 - 76) = 35.26646 eV 2 --> A + e( 75 - 76) = 35.26646 eV 2 --> B + e( 77 - 78) = 36.02055 eV 2 --> A + e( 77 - 78) = 36.02055 eV 2 --> B + e( 79 - 80) = 36.30353 eV 2 --> A + e( 79 - 80) = 36.30353 eV 2 --> B + e( 81 - 82) = 38.44534 eV 2 --> A + e( 81 - 82) = 38.44534 eV 2 --> B + e( 83 - 84) = 39.16961 eV 2 --> A + e( 83 - 84) = 39.16961 eV 2 --> B + e( 85 - 86) = 40.35234 eV 2 --> A + e( 85 - 86) = 40.35234 eV 2 --> B + e( 87 - 88) = 41.01682 eV 2 --> A + e( 87 - 88) = 41.01682 eV 2 --> B + e( 89 - 90) = 45.93708 eV 2 --> A + e( 89 - 90) = 45.93708 eV 2 --> B + e( 91 - 92) = 46.31517 eV 2 --> A + e( 91 - 92) = 46.31517 eV 2 --> B + e( 93 - 94) = 46.49285 eV 2 --> A + e( 93 - 94) = 46.49285 eV 2 --> B + e( 95 - 96) = 46.56018 eV 2 --> A + e( 95 - 96) = 46.56018 eV 2 --> B + e( 97 - 98) = 46.82529 eV 2 --> A + e( 97 - 98) = 46.82529 eV 2 --> B + e( 99 -100) = 47.31316 eV 2 --> A + e( 99 -100) = 47.31316 eV 2 --> B + e(101 -102) = 51.77388 eV 2 --> A + e(101 -102) = 51.77388 eV 2 --> B + e(103 -104) = 53.31597 eV 2 --> A + e(103 -104) = 53.31597 eV 2 --> B + e(105 -106) = 53.47856 eV 2 --> A + e(105 -106) = 53.47856 eV 2 --> B + e(107 -108) = 53.63564 eV 2 --> A + e(107 -108) = 53.63564 eV 2 --> B + e(109 -110) = 53.67161 eV 2 --> A + e(109 -110) = 53.67161 eV 2 --> B + e(111 -112) = 54.87141 eV 2 --> A + e(111 -112) = 54.87141 eV 2 --> B + e(113 -114) = 54.96761 eV 2 --> A + e(113 -114) = 54.96761 eV 2 --> B + e(115 -116) = 55.23821 eV 2 --> A + e(115 -116) = 55.23821 eV 2 --> B + e(117 -118) = 55.81303 eV 2 --> A + e(117 -118) = 55.81303 eV 2 --> B + e(119 -120) = 56.96344 eV 2 --> A + e(119 -120) = 56.96344 eV 2 --> B + e(121 -122) = 57.58558 eV 2 --> A + e(121 -122) = 57.58558 eV 2 --> B + e(123 -124) = 58.11329 eV 2 --> A + e(123 -124) = 58.11329 eV 2 --> B + e(125 -126) = 58.29050 eV 2 --> A + e(125 -126) = 58.29050 eV 2 --> B + e(127 -128) = 58.69015 eV 2 --> A + e(127 -128) = 58.69015 eV 2 --> B + e(129 -130) = 59.02448 eV 2 --> A + e(129 -130) = 59.02448 eV 2 --> B + e(131 -132) = 59.59790 eV 2 --> A + e(131 -132) = 59.59790 eV 2 --> B + e(133 -134) = 64.03847 eV 2 --> A + e(133 -134) = 64.03847 eV 2 --> B + e(135 -136) = 64.67517 eV 2 --> A + e(135 -136) = 64.67517 eV 2 --> B + e(137 -138) = 65.15889 eV 2 --> A + e(137 -138) = 65.15889 eV 2 --> B + e(139 -140) = 65.63560 eV 2 --> A + e(139 -140) = 65.63560 eV 2 --> B + e(141 -142) = 65.81215 eV 2 --> A + e(141 -142) = 65.81215 eV 2 --> B + e(143 -144) = 67.19108 eV 2 --> A + e(143 -144) = 67.19108 eV 2 --> B + e(145 -146) = 67.26434 eV 2 --> A + e(145 -146) = 67.26434 eV 2 --> B + e(147 -148) = 67.83059 eV 2 --> A + e(147 -148) = 67.83059 eV 2 --> B + e(149 -150) = 68.42555 eV 2 --> A + e(149 -150) = 68.42555 eV 2 --> B + e(151 -152) = 68.82814 eV 2 --> A + e(151 -152) = 68.82814 eV 2 --> B + e(153 -154) = 69.26276 eV 2 --> A + e(153 -154) = 69.26276 eV 2 --> B + e(155 -156) = 70.16467 eV 2 --> A + e(155 -156) = 70.16467 eV 2 --> B + e(157 -158) = 70.64391 eV 2 --> A + e(157 -158) = 70.64391 eV 2 --> B + e(159 -160) = 71.09944 eV 2 --> A + e(159 -160) = 71.09944 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.50200 eV 2 --> A + e( 1 - 2) = -5.50200 eV 2 --> B + e( 3 - 4) = -4.98586 eV 2 --> A + e( 3 - 4) = -4.98586 eV 2 --> B + e( 5 - 6) = -1.78363 eV 2 --> A + e( 5 - 6) = -1.78363 eV 2 --> B + e( 7 - 8) = -0.50149 eV 2 --> A + e( 7 - 8) = -0.50149 eV 2 --> B + e( 9 - 10) = 2.62771 eV 2 --> A + e( 9 - 10) = 2.62771 eV 2 --> B + e( 11 - 12) = 3.31521 eV 2 --> A + e( 11 - 12) = 3.31521 eV 2 --> B + e( 13 - 14) = 4.42263 eV 2 --> A + e( 13 - 14) = 4.42263 eV 2 --> B + e( 15 - 16) = 4.68260 eV 2 --> A + e( 15 - 16) = 4.68260 eV 2 --> B + e( 17 - 18) = 6.33015 eV 2 --> A + e( 17 - 18) = 6.33015 eV 2 --> B + e( 19 - 20) = 7.15194 eV 2 --> A + e( 19 - 20) = 7.15194 eV 2 --> B + e( 21 - 22) = 7.36340 eV 2 --> A + e( 21 - 22) = 7.36340 eV 2 --> B + e( 23 - 24) = 7.40493 eV 2 --> A + e( 23 - 24) = 7.40493 eV 2 --> B + e( 25 - 26) = 8.36865 eV 2 --> A + e( 25 - 26) = 8.36865 eV 2 --> B + e( 27 - 28) = 8.63611 eV 2 --> A + e( 27 - 28) = 8.63611 eV 2 --> B + e( 29 - 30) = 10.27263 eV 2 --> A + e( 29 - 30) = 10.27263 eV 2 --> B + e( 31 - 32) = 10.65127 eV 2 --> A + e( 31 - 32) = 10.65127 eV 2 --> B + e( 33 - 34) = 19.21393 eV 2 --> A + e( 33 - 34) = 19.21393 eV 2 --> B + e( 35 - 36) = 20.87754 eV 2 --> A + e( 35 - 36) = 20.87754 eV 2 --> B + e( 37 - 38) = 21.45402 eV 2 --> A + e( 37 - 38) = 21.45402 eV 2 --> B + e( 39 - 40) = 22.28484 eV 2 --> A + e( 39 - 40) = 22.28484 eV 2 --> B + e( 41 - 42) = 22.88990 eV 2 --> A + e( 41 - 42) = 22.88990 eV 2 --> B + e( 43 - 44) = 24.04083 eV 2 --> A + e( 43 - 44) = 24.04083 eV 2 --> B + e( 45 - 46) = 24.12987 eV 2 --> A + e( 45 - 46) = 24.12987 eV 2 --> B + e( 47 - 48) = 24.28399 eV 2 --> A + e( 47 - 48) = 24.28399 eV 2 --> B + e( 49 - 50) = 24.61582 eV 2 --> A + e( 49 - 50) = 24.61582 eV 2 --> B + e( 51 - 52) = 25.01289 eV 2 --> A + e( 51 - 52) = 25.01289 eV 2 --> B + e( 53 - 54) = 25.04220 eV 2 --> A + e( 53 - 54) = 25.04220 eV 2 --> B + e( 55 - 56) = 25.81483 eV 2 --> A + e( 55 - 56) = 25.81483 eV 2 --> B + e( 57 - 58) = 26.19106 eV 2 --> A + e( 57 - 58) = 26.19106 eV 2 --> B + e( 59 - 60) = 26.81864 eV 2 --> A + e( 59 - 60) = 26.81864 eV 2 --> B + e( 61 - 62) = 27.51688 eV 2 --> A + e( 61 - 62) = 27.51688 eV 2 --> B + e( 63 - 64) = 27.94569 eV 2 --> A + e( 63 - 64) = 27.94569 eV 2 --> B + e( 65 - 66) = 31.39552 eV 2 --> A + e( 65 - 66) = 31.39552 eV 2 --> B + e( 67 - 68) = 32.16717 eV 2 --> A + e( 67 - 68) = 32.16717 eV 2 --> B + e( 69 - 70) = 34.00609 eV 2 --> A + e( 69 - 70) = 34.00609 eV 2 --> B + e( 71 - 72) = 34.18612 eV 2 --> A + e( 71 - 72) = 34.18612 eV 2 --> B + e( 73 - 74) = 34.67778 eV 2 --> A + e( 73 - 74) = 34.67778 eV 2 --> B + e( 75 - 76) = 35.23703 eV 2 --> A + e( 75 - 76) = 35.23703 eV 2 --> B + e( 77 - 78) = 36.08228 eV 2 --> A + e( 77 - 78) = 36.08228 eV 2 --> B + e( 79 - 80) = 36.32803 eV 2 --> A + e( 79 - 80) = 36.32803 eV 2 --> B + e( 81 - 82) = 38.51798 eV 2 --> A + e( 81 - 82) = 38.51798 eV 2 --> B + e( 83 - 84) = 39.25402 eV 2 --> A + e( 83 - 84) = 39.25402 eV 2 --> B + e( 85 - 86) = 40.19525 eV 2 --> A + e( 85 - 86) = 40.19525 eV 2 --> B + e( 87 - 88) = 40.87981 eV 2 --> A + e( 87 - 88) = 40.87981 eV 2 --> B + e( 89 - 90) = 45.99808 eV 2 --> A + e( 89 - 90) = 45.99808 eV 2 --> B + e( 91 - 92) = 46.35991 eV 2 --> A + e( 91 - 92) = 46.35991 eV 2 --> B + e( 93 - 94) = 46.52222 eV 2 --> A + e( 93 - 94) = 46.52222 eV 2 --> B + e( 95 - 96) = 46.54169 eV 2 --> A + e( 95 - 96) = 46.54169 eV 2 --> B + e( 97 - 98) = 46.81762 eV 2 --> A + e( 97 - 98) = 46.81762 eV 2 --> B + e( 99 -100) = 47.23484 eV 2 --> A + e( 99 -100) = 47.23484 eV 2 --> B + e(101 -102) = 51.87758 eV 2 --> A + e(101 -102) = 51.87758 eV 2 --> B + e(103 -104) = 53.29860 eV 2 --> A + e(103 -104) = 53.29860 eV 2 --> B + e(105 -106) = 53.36347 eV 2 --> A + e(105 -106) = 53.36347 eV 2 --> B + e(107 -108) = 53.61969 eV 2 --> A + e(107 -108) = 53.61969 eV 2 --> B + e(109 -110) = 53.89920 eV 2 --> A + e(109 -110) = 53.89920 eV 2 --> B + e(111 -112) = 54.88426 eV 2 --> A + e(111 -112) = 54.88426 eV 2 --> B + e(113 -114) = 55.03632 eV 2 --> A + e(113 -114) = 55.03632 eV 2 --> B + e(115 -116) = 55.19773 eV 2 --> A + e(115 -116) = 55.19773 eV 2 --> B + e(117 -118) = 55.70867 eV 2 --> A + e(117 -118) = 55.70867 eV 2 --> B + e(119 -120) = 57.01610 eV 2 --> A + e(119 -120) = 57.01610 eV 2 --> B + e(121 -122) = 57.66505 eV 2 --> A + e(121 -122) = 57.66505 eV 2 --> B + e(123 -124) = 58.02439 eV 2 --> A + e(123 -124) = 58.02439 eV 2 --> B + e(125 -126) = 58.42284 eV 2 --> A + e(125 -126) = 58.42284 eV 2 --> B + e(127 -128) = 58.63426 eV 2 --> A + e(127 -128) = 58.63426 eV 2 --> B + e(129 -130) = 58.69895 eV 2 --> A + e(129 -130) = 58.69895 eV 2 --> B + e(131 -132) = 59.59638 eV 2 --> A + e(131 -132) = 59.59638 eV 2 --> B + e(133 -134) = 64.22044 eV 2 --> A + e(133 -134) = 64.22044 eV 2 --> B + e(135 -136) = 64.71865 eV 2 --> A + e(135 -136) = 64.71865 eV 2 --> B + e(137 -138) = 65.38703 eV 2 --> A + e(137 -138) = 65.38703 eV 2 --> B + e(139 -140) = 65.55707 eV 2 --> A + e(139 -140) = 65.55707 eV 2 --> B + e(141 -142) = 65.86094 eV 2 --> A + e(141 -142) = 65.86094 eV 2 --> B + e(143 -144) = 67.00702 eV 2 --> A + e(143 -144) = 67.00702 eV 2 --> B + e(145 -146) = 67.17712 eV 2 --> A + e(145 -146) = 67.17712 eV 2 --> B + e(147 -148) = 67.92782 eV 2 --> A + e(147 -148) = 67.92782 eV 2 --> B + e(149 -150) = 68.47076 eV 2 --> A + e(149 -150) = 68.47076 eV 2 --> B + e(151 -152) = 68.69178 eV 2 --> A + e(151 -152) = 68.69178 eV 2 --> B + e(153 -154) = 69.19077 eV 2 --> A + e(153 -154) = 69.19077 eV 2 --> B + e(155 -156) = 70.00214 eV 2 --> A + e(155 -156) = 70.00214 eV 2 --> B + e(157 -158) = 70.67318 eV 2 --> A + e(157 -158) = 70.67318 eV 2 --> B + e(159 -160) = 71.29291 eV 2 --> A + e(159 -160) = 71.29291 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.47297 eV 2 --> A + e( 1 - 2) = -5.47297 eV 2 --> B + e( 3 - 4) = -5.03050 eV 2 --> A + e( 3 - 4) = -5.03050 eV 2 --> B + e( 5 - 6) = -1.69389 eV 2 --> A + e( 5 - 6) = -1.69389 eV 2 --> B + e( 7 - 8) = -0.59368 eV 2 --> A + e( 7 - 8) = -0.59368 eV 2 --> B + e( 9 - 10) = 2.67519 eV 2 --> A + e( 9 - 10) = 2.67519 eV 2 --> B + e( 11 - 12) = 3.26350 eV 2 --> A + e( 11 - 12) = 3.26350 eV 2 --> B + e( 13 - 14) = 4.42830 eV 2 --> A + e( 13 - 14) = 4.42830 eV 2 --> B + e( 15 - 16) = 4.65275 eV 2 --> A + e( 15 - 16) = 4.65275 eV 2 --> B + e( 17 - 18) = 6.40657 eV 2 --> A + e( 17 - 18) = 6.40657 eV 2 --> B + e( 19 - 20) = 7.25974 eV 2 --> A + e( 19 - 20) = 7.25974 eV 2 --> B + e( 21 - 22) = 7.32883 eV 2 --> A + e( 21 - 22) = 7.32883 eV 2 --> B + e( 23 - 24) = 7.43766 eV 2 --> A + e( 23 - 24) = 7.43766 eV 2 --> B + e( 25 - 26) = 8.30273 eV 2 --> A + e( 25 - 26) = 8.30273 eV 2 --> B + e( 27 - 28) = 8.53504 eV 2 --> A + e( 27 - 28) = 8.53504 eV 2 --> B + e( 29 - 30) = 10.30962 eV 2 --> A + e( 29 - 30) = 10.30962 eV 2 --> B + e( 31 - 32) = 10.63495 eV 2 --> A + e( 31 - 32) = 10.63495 eV 2 --> B + e( 33 - 34) = 19.32004 eV 2 --> A + e( 33 - 34) = 19.32004 eV 2 --> B + e( 35 - 36) = 20.74979 eV 2 --> A + e( 35 - 36) = 20.74979 eV 2 --> B + e( 37 - 38) = 21.49732 eV 2 --> A + e( 37 - 38) = 21.49732 eV 2 --> B + e( 39 - 40) = 22.21149 eV 2 --> A + e( 39 - 40) = 22.21149 eV 2 --> B + e( 41 - 42) = 22.97437 eV 2 --> A + e( 41 - 42) = 22.97437 eV 2 --> B + e( 43 - 44) = 23.96590 eV 2 --> A + e( 43 - 44) = 23.96590 eV 2 --> B + e( 45 - 46) = 24.14236 eV 2 --> A + e( 45 - 46) = 24.14236 eV 2 --> B + e( 47 - 48) = 24.27405 eV 2 --> A + e( 47 - 48) = 24.27405 eV 2 --> B + e( 49 - 50) = 24.69057 eV 2 --> A + e( 49 - 50) = 24.69057 eV 2 --> B + e( 51 - 52) = 25.01461 eV 2 --> A + e( 51 - 52) = 25.01461 eV 2 --> B + e( 53 - 54) = 25.03671 eV 2 --> A + e( 53 - 54) = 25.03671 eV 2 --> B + e( 55 - 56) = 25.72335 eV 2 --> A + e( 55 - 56) = 25.72335 eV 2 --> B + e( 57 - 58) = 26.23287 eV 2 --> A + e( 57 - 58) = 26.23287 eV 2 --> B + e( 59 - 60) = 26.77392 eV 2 --> A + e( 59 - 60) = 26.77392 eV 2 --> B + e( 61 - 62) = 27.59826 eV 2 --> A + e( 61 - 62) = 27.59826 eV 2 --> B + e( 63 - 64) = 27.98410 eV 2 --> A + e( 63 - 64) = 27.98410 eV 2 --> B + e( 65 - 66) = 31.38689 eV 2 --> A + e( 65 - 66) = 31.38689 eV 2 --> B + e( 67 - 68) = 32.06342 eV 2 --> A + e( 67 - 68) = 32.06342 eV 2 --> B + e( 69 - 70) = 34.03060 eV 2 --> A + e( 69 - 70) = 34.03060 eV 2 --> B + e( 71 - 72) = 34.18765 eV 2 --> A + e( 71 - 72) = 34.18765 eV 2 --> B + e( 73 - 74) = 34.72741 eV 2 --> A + e( 73 - 74) = 34.72741 eV 2 --> B + e( 75 - 76) = 35.20634 eV 2 --> A + e( 75 - 76) = 35.20634 eV 2 --> B + e( 77 - 78) = 36.13931 eV 2 --> A + e( 77 - 78) = 36.13931 eV 2 --> B + e( 79 - 80) = 36.34753 eV 2 --> A + e( 79 - 80) = 36.34753 eV 2 --> B + e( 81 - 82) = 38.59745 eV 2 --> A + e( 81 - 82) = 38.59745 eV 2 --> B + e( 83 - 84) = 39.34356 eV 2 --> A + e( 83 - 84) = 39.34356 eV 2 --> B + e( 85 - 86) = 40.04166 eV 2 --> A + e( 85 - 86) = 40.04166 eV 2 --> B + e( 87 - 88) = 40.74417 eV 2 --> A + e( 87 - 88) = 40.74417 eV 2 --> B + e( 89 - 90) = 46.05611 eV 2 --> A + e( 89 - 90) = 46.05611 eV 2 --> B + e( 91 - 92) = 46.40727 eV 2 --> A + e( 91 - 92) = 46.40727 eV 2 --> B + e( 93 - 94) = 46.52111 eV 2 --> A + e( 93 - 94) = 46.52111 eV 2 --> B + e( 95 - 96) = 46.55157 eV 2 --> A + e( 95 - 96) = 46.55157 eV 2 --> B + e( 97 - 98) = 46.80790 eV 2 --> A + e( 97 - 98) = 46.80790 eV 2 --> B + e( 99 -100) = 47.15843 eV 2 --> A + e( 99 -100) = 47.15843 eV 2 --> B + e(101 -102) = 51.98113 eV 2 --> A + e(101 -102) = 51.98113 eV 2 --> B + e(103 -104) = 53.25037 eV 2 --> A + e(103 -104) = 53.25037 eV 2 --> B + e(105 -106) = 53.28743 eV 2 --> A + e(105 -106) = 53.28743 eV 2 --> B + e(107 -108) = 53.57009 eV 2 --> A + e(107 -108) = 53.57009 eV 2 --> B + e(109 -110) = 54.14367 eV 2 --> A + e(109 -110) = 54.14367 eV 2 --> B + e(111 -112) = 54.90376 eV 2 --> A + e(111 -112) = 54.90376 eV 2 --> B + e(113 -114) = 55.12832 eV 2 --> A + e(113 -114) = 55.12832 eV 2 --> B + e(115 -116) = 55.15692 eV 2 --> A + e(115 -116) = 55.15692 eV 2 --> B + e(117 -118) = 55.61003 eV 2 --> A + e(117 -118) = 55.61003 eV 2 --> B + e(119 -120) = 57.07216 eV 2 --> A + e(119 -120) = 57.07216 eV 2 --> B + e(121 -122) = 57.74352 eV 2 --> A + e(121 -122) = 57.74352 eV 2 --> B + e(123 -124) = 57.93718 eV 2 --> A + e(123 -124) = 57.93718 eV 2 --> B + e(125 -126) = 58.37390 eV 2 --> A + e(125 -126) = 58.37390 eV 2 --> B + e(127 -128) = 58.55447 eV 2 --> A + e(127 -128) = 58.55447 eV 2 --> B + e(129 -130) = 58.57630 eV 2 --> A + e(129 -130) = 58.57630 eV 2 --> B + e(131 -132) = 59.58027 eV 2 --> A + e(131 -132) = 59.58027 eV 2 --> B + e(133 -134) = 64.40825 eV 2 --> A + e(133 -134) = 64.40825 eV 2 --> B + e(135 -136) = 64.76420 eV 2 --> A + e(135 -136) = 64.76420 eV 2 --> B + e(137 -138) = 65.48138 eV 2 --> A + e(137 -138) = 65.48138 eV 2 --> B + e(139 -140) = 65.60733 eV 2 --> A + e(139 -140) = 65.60733 eV 2 --> B + e(141 -142) = 65.91243 eV 2 --> A + e(141 -142) = 65.91243 eV 2 --> B + e(143 -144) = 66.81813 eV 2 --> A + e(143 -144) = 66.81813 eV 2 --> B + e(145 -146) = 67.10081 eV 2 --> A + e(145 -146) = 67.10081 eV 2 --> B + e(147 -148) = 68.02555 eV 2 --> A + e(147 -148) = 68.02555 eV 2 --> B + e(149 -150) = 68.52558 eV 2 --> A + e(149 -150) = 68.52558 eV 2 --> B + e(151 -152) = 68.53430 eV 2 --> A + e(151 -152) = 68.53430 eV 2 --> B + e(153 -154) = 69.11534 eV 2 --> A + e(153 -154) = 69.11534 eV 2 --> B + e(155 -156) = 69.84544 eV 2 --> A + e(155 -156) = 69.84544 eV 2 --> B + e(157 -158) = 70.71389 eV 2 --> A + e(157 -158) = 70.71389 eV 2 --> B + e(159 -160) = 71.27617 eV 2 --> A + e(159 -160) = 71.27617 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.44275 eV 2 --> A + e( 1 - 2) = -5.44275 eV 2 --> B + e( 3 - 4) = -5.07396 eV 2 --> A + e( 3 - 4) = -5.07396 eV 2 --> B + e( 5 - 6) = -1.60369 eV 2 --> A + e( 5 - 6) = -1.60369 eV 2 --> B + e( 7 - 8) = -0.68604 eV 2 --> A + e( 7 - 8) = -0.68604 eV 2 --> B + e( 9 - 10) = 2.72276 eV 2 --> A + e( 9 - 10) = 2.72276 eV 2 --> B + e( 11 - 12) = 3.21227 eV 2 --> A + e( 11 - 12) = 3.21227 eV 2 --> B + e( 13 - 14) = 4.43618 eV 2 --> A + e( 13 - 14) = 4.43618 eV 2 --> B + e( 15 - 16) = 4.62392 eV 2 --> A + e( 15 - 16) = 4.62392 eV 2 --> B + e( 17 - 18) = 6.48317 eV 2 --> A + e( 17 - 18) = 6.48317 eV 2 --> B + e( 19 - 20) = 7.25231 eV 2 --> A + e( 19 - 20) = 7.25231 eV 2 --> B + e( 21 - 22) = 7.36778 eV 2 --> A + e( 21 - 22) = 7.36778 eV 2 --> B + e( 23 - 24) = 7.51158 eV 2 --> A + e( 23 - 24) = 7.51158 eV 2 --> B + e( 25 - 26) = 8.23416 eV 2 --> A + e( 25 - 26) = 8.23416 eV 2 --> B + e( 27 - 28) = 8.43271 eV 2 --> A + e( 27 - 28) = 8.43271 eV 2 --> B + e( 29 - 30) = 10.34454 eV 2 --> A + e( 29 - 30) = 10.34454 eV 2 --> B + e( 31 - 32) = 10.61676 eV 2 --> A + e( 31 - 32) = 10.61676 eV 2 --> B + e( 33 - 34) = 19.42782 eV 2 --> A + e( 33 - 34) = 19.42782 eV 2 --> B + e( 35 - 36) = 20.62261 eV 2 --> A + e( 35 - 36) = 20.62261 eV 2 --> B + e( 37 - 38) = 21.54339 eV 2 --> A + e( 37 - 38) = 21.54339 eV 2 --> B + e( 39 - 40) = 22.13991 eV 2 --> A + e( 39 - 40) = 22.13991 eV 2 --> B + e( 41 - 42) = 23.05913 eV 2 --> A + e( 41 - 42) = 23.05913 eV 2 --> B + e( 43 - 44) = 23.88845 eV 2 --> A + e( 43 - 44) = 23.88845 eV 2 --> B + e( 45 - 46) = 24.15432 eV 2 --> A + e( 45 - 46) = 24.15432 eV 2 --> B + e( 47 - 48) = 24.26390 eV 2 --> A + e( 47 - 48) = 24.26390 eV 2 --> B + e( 49 - 50) = 24.76773 eV 2 --> A + e( 49 - 50) = 24.76773 eV 2 --> B + e( 51 - 52) = 25.01422 eV 2 --> A + e( 51 - 52) = 25.01422 eV 2 --> B + e( 53 - 54) = 25.03105 eV 2 --> A + e( 53 - 54) = 25.03105 eV 2 --> B + e( 55 - 56) = 25.63194 eV 2 --> A + e( 55 - 56) = 25.63194 eV 2 --> B + e( 57 - 58) = 26.27544 eV 2 --> A + e( 57 - 58) = 26.27544 eV 2 --> B + e( 59 - 60) = 26.72879 eV 2 --> A + e( 59 - 60) = 26.72879 eV 2 --> B + e( 61 - 62) = 27.67520 eV 2 --> A + e( 61 - 62) = 27.67520 eV 2 --> B + e( 63 - 64) = 28.00966 eV 2 --> A + e( 63 - 64) = 28.00966 eV 2 --> B + e( 65 - 66) = 31.38749 eV 2 --> A + e( 65 - 66) = 31.38749 eV 2 --> B + e( 67 - 68) = 31.96396 eV 2 --> A + e( 67 - 68) = 31.96396 eV 2 --> B + e( 69 - 70) = 34.05389 eV 2 --> A + e( 69 - 70) = 34.05389 eV 2 --> B + e( 71 - 72) = 34.18689 eV 2 --> A + e( 71 - 72) = 34.18689 eV 2 --> B + e( 73 - 74) = 34.77508 eV 2 --> A + e( 73 - 74) = 34.77508 eV 2 --> B + e( 75 - 76) = 35.17400 eV 2 --> A + e( 75 - 76) = 35.17400 eV 2 --> B + e( 77 - 78) = 36.19051 eV 2 --> A + e( 77 - 78) = 36.19051 eV 2 --> B + e( 79 - 80) = 36.36185 eV 2 --> A + e( 79 - 80) = 36.36185 eV 2 --> B + e( 81 - 82) = 38.68375 eV 2 --> A + e( 81 - 82) = 38.68375 eV 2 --> B + e( 83 - 84) = 39.43781 eV 2 --> A + e( 83 - 84) = 39.43781 eV 2 --> B + e( 85 - 86) = 39.89170 eV 2 --> A + e( 85 - 86) = 39.89170 eV 2 --> B + e( 87 - 88) = 40.61021 eV 2 --> A + e( 87 - 88) = 40.61021 eV 2 --> B + e( 89 - 90) = 46.11113 eV 2 --> A + e( 89 - 90) = 46.11113 eV 2 --> B + e( 91 - 92) = 46.45714 eV 2 --> A + e( 91 - 92) = 46.45714 eV 2 --> B + e( 93 - 94) = 46.49794 eV 2 --> A + e( 93 - 94) = 46.49794 eV 2 --> B + e( 95 - 96) = 46.57982 eV 2 --> A + e( 95 - 96) = 46.57982 eV 2 --> B + e( 97 - 98) = 46.79529 eV 2 --> A + e( 97 - 98) = 46.79529 eV 2 --> B + e( 99 -100) = 47.08398 eV 2 --> A + e( 99 -100) = 47.08398 eV 2 --> B + e(101 -102) = 52.08450 eV 2 --> A + e(101 -102) = 52.08450 eV 2 --> B + e(103 -104) = 53.13908 eV 2 --> A + e(103 -104) = 53.13908 eV 2 --> B + e(105 -106) = 53.28208 eV 2 --> A + e(105 -106) = 53.28208 eV 2 --> B + e(107 -108) = 53.52311 eV 2 --> A + e(107 -108) = 53.52311 eV 2 --> B + e(109 -110) = 54.35521 eV 2 --> A + e(109 -110) = 54.35521 eV 2 --> B + e(111 -112) = 54.92858 eV 2 --> A + e(111 -112) = 54.92858 eV 2 --> B + e(113 -114) = 55.11558 eV 2 --> A + e(113 -114) = 55.11558 eV 2 --> B + e(115 -116) = 55.25526 eV 2 --> A + e(115 -116) = 55.25526 eV 2 --> B + e(117 -118) = 55.51727 eV 2 --> A + e(117 -118) = 55.51727 eV 2 --> B + e(119 -120) = 57.13060 eV 2 --> A + e(119 -120) = 57.13060 eV 2 --> B + e(121 -122) = 57.82009 eV 2 --> A + e(121 -122) = 57.82009 eV 2 --> B + e(123 -124) = 57.85189 eV 2 --> A + e(123 -124) = 57.85189 eV 2 --> B + e(125 -126) = 58.04989 eV 2 --> A + e(125 -126) = 58.04989 eV 2 --> B + e(127 -128) = 58.51525 eV 2 --> A + e(127 -128) = 58.51525 eV 2 --> B + e(129 -130) = 58.67969 eV 2 --> A + e(129 -130) = 58.67969 eV 2 --> B + e(131 -132) = 59.55030 eV 2 --> A + e(131 -132) = 59.55030 eV 2 --> B + e(133 -134) = 64.60118 eV 2 --> A + e(133 -134) = 64.60118 eV 2 --> B + e(135 -136) = 64.81164 eV 2 --> A + e(135 -136) = 64.81164 eV 2 --> B + e(137 -138) = 65.40840 eV 2 --> A + e(137 -138) = 65.40840 eV 2 --> B + e(139 -140) = 65.81362 eV 2 --> A + e(139 -140) = 65.81362 eV 2 --> B + e(141 -142) = 65.96604 eV 2 --> A + e(141 -142) = 65.96604 eV 2 --> B + e(143 -144) = 66.62474 eV 2 --> A + e(143 -144) = 66.62474 eV 2 --> B + e(145 -146) = 67.04118 eV 2 --> A + e(145 -146) = 67.04118 eV 2 --> B + e(147 -148) = 68.12324 eV 2 --> A + e(147 -148) = 68.12324 eV 2 --> B + e(149 -150) = 68.36013 eV 2 --> A + e(149 -150) = 68.36013 eV 2 --> B + e(151 -152) = 68.58980 eV 2 --> A + e(151 -152) = 68.58980 eV 2 --> B + e(153 -154) = 69.03517 eV 2 --> A + e(153 -154) = 69.03517 eV 2 --> B + e(155 -156) = 69.69489 eV 2 --> A + e(155 -156) = 69.69489 eV 2 --> B + e(157 -158) = 70.76265 eV 2 --> A + e(157 -158) = 70.76265 eV 2 --> B + e(159 -160) = 71.25189 eV 2 --> A + e(159 -160) = 71.25189 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.41129 eV 2 --> A + e( 1 - 2) = -5.41129 eV 2 --> B + e( 3 - 4) = -5.11623 eV 2 --> A + e( 3 - 4) = -5.11623 eV 2 --> B + e( 5 - 6) = -1.51306 eV 2 --> A + e( 5 - 6) = -1.51306 eV 2 --> B + e( 7 - 8) = -0.77848 eV 2 --> A + e( 7 - 8) = -0.77848 eV 2 --> B + e( 9 - 10) = 2.77046 eV 2 --> A + e( 9 - 10) = 2.77046 eV 2 --> B + e( 11 - 12) = 3.16200 eV 2 --> A + e( 11 - 12) = 3.16200 eV 2 --> B + e( 13 - 14) = 4.44622 eV 2 --> A + e( 13 - 14) = 4.44622 eV 2 --> B + e( 15 - 16) = 4.59749 eV 2 --> A + e( 15 - 16) = 4.59749 eV 2 --> B + e( 17 - 18) = 6.55990 eV 2 --> A + e( 17 - 18) = 6.55990 eV 2 --> B + e( 19 - 20) = 7.17565 eV 2 --> A + e( 19 - 20) = 7.17565 eV 2 --> B + e( 21 - 22) = 7.47595 eV 2 --> A + e( 21 - 22) = 7.47595 eV 2 --> B + e( 23 - 24) = 7.58569 eV 2 --> A + e( 23 - 24) = 7.58569 eV 2 --> B + e( 25 - 26) = 8.16495 eV 2 --> A + e( 25 - 26) = 8.16495 eV 2 --> B + e( 27 - 28) = 8.32871 eV 2 --> A + e( 27 - 28) = 8.32871 eV 2 --> B + e( 29 - 30) = 10.37881 eV 2 --> A + e( 29 - 30) = 10.37881 eV 2 --> B + e( 31 - 32) = 10.59676 eV 2 --> A + e( 31 - 32) = 10.59676 eV 2 --> B + e( 33 - 34) = 19.53879 eV 2 --> A + e( 33 - 34) = 19.53879 eV 2 --> B + e( 35 - 36) = 20.49649 eV 2 --> A + e( 35 - 36) = 20.49649 eV 2 --> B + e( 37 - 38) = 21.59163 eV 2 --> A + e( 37 - 38) = 21.59163 eV 2 --> B + e( 39 - 40) = 22.07020 eV 2 --> A + e( 39 - 40) = 22.07020 eV 2 --> B + e( 41 - 42) = 23.14401 eV 2 --> A + e( 41 - 42) = 23.14401 eV 2 --> B + e( 43 - 44) = 23.80974 eV 2 --> A + e( 43 - 44) = 23.80974 eV 2 --> B + e( 45 - 46) = 24.16710 eV 2 --> A + e( 45 - 46) = 24.16710 eV 2 --> B + e( 47 - 48) = 24.25359 eV 2 --> A + e( 47 - 48) = 24.25359 eV 2 --> B + e( 49 - 50) = 24.84723 eV 2 --> A + e( 49 - 50) = 24.84723 eV 2 --> B + e( 51 - 52) = 25.01433 eV 2 --> A + e( 51 - 52) = 25.01433 eV 2 --> B + e( 53 - 54) = 25.02709 eV 2 --> A + e( 53 - 54) = 25.02709 eV 2 --> B + e( 55 - 56) = 25.54083 eV 2 --> A + e( 55 - 56) = 25.54083 eV 2 --> B + e( 57 - 58) = 26.31871 eV 2 --> A + e( 57 - 58) = 26.31871 eV 2 --> B + e( 59 - 60) = 26.68448 eV 2 --> A + e( 59 - 60) = 26.68448 eV 2 --> B + e( 61 - 62) = 27.74691 eV 2 --> A + e( 61 - 62) = 27.74691 eV 2 --> B + e( 63 - 64) = 28.02362 eV 2 --> A + e( 63 - 64) = 28.02362 eV 2 --> B + e( 65 - 66) = 31.40027 eV 2 --> A + e( 65 - 66) = 31.40027 eV 2 --> B + e( 67 - 68) = 31.86951 eV 2 --> A + e( 67 - 68) = 31.86951 eV 2 --> B + e( 69 - 70) = 34.07595 eV 2 --> A + e( 69 - 70) = 34.07595 eV 2 --> B + e( 71 - 72) = 34.18374 eV 2 --> A + e( 71 - 72) = 34.18374 eV 2 --> B + e( 73 - 74) = 34.82160 eV 2 --> A + e( 73 - 74) = 34.82160 eV 2 --> B + e( 75 - 76) = 35.14053 eV 2 --> A + e( 75 - 76) = 35.14053 eV 2 --> B + e( 77 - 78) = 36.23641 eV 2 --> A + e( 77 - 78) = 36.23641 eV 2 --> B + e( 79 - 80) = 36.37083 eV 2 --> A + e( 79 - 80) = 36.37083 eV 2 --> B + e( 81 - 82) = 38.77682 eV 2 --> A + e( 81 - 82) = 38.77682 eV 2 --> B + e( 83 - 84) = 39.53754 eV 2 --> A + e( 83 - 84) = 39.53754 eV 2 --> B + e( 85 - 86) = 39.74634 eV 2 --> A + e( 85 - 86) = 39.74634 eV 2 --> B + e( 87 - 88) = 40.47826 eV 2 --> A + e( 87 - 88) = 40.47826 eV 2 --> B + e( 89 - 90) = 46.16313 eV 2 --> A + e( 89 - 90) = 46.16313 eV 2 --> B + e( 91 - 92) = 46.47274 eV 2 --> A + e( 91 - 92) = 46.47274 eV 2 --> B + e( 93 - 94) = 46.50952 eV 2 --> A + e( 93 - 94) = 46.50952 eV 2 --> B + e( 95 - 96) = 46.60752 eV 2 --> A + e( 95 - 96) = 46.60752 eV 2 --> B + e( 97 - 98) = 46.78145 eV 2 --> A + e( 97 - 98) = 46.78145 eV 2 --> B + e( 99 -100) = 47.01154 eV 2 --> A + e( 99 -100) = 47.01154 eV 2 --> B + e(101 -102) = 52.18806 eV 2 --> A + e(101 -102) = 52.18806 eV 2 --> B + e(103 -104) = 53.02940 eV 2 --> A + e(103 -104) = 53.02940 eV 2 --> B + e(105 -106) = 53.28297 eV 2 --> A + e(105 -106) = 53.28297 eV 2 --> B + e(107 -108) = 53.47925 eV 2 --> A + e(107 -108) = 53.47925 eV 2 --> B + e(109 -110) = 54.52618 eV 2 --> A + e(109 -110) = 54.52618 eV 2 --> B + e(111 -112) = 54.95996 eV 2 --> A + e(111 -112) = 54.95996 eV 2 --> B + e(113 -114) = 55.07343 eV 2 --> A + e(113 -114) = 55.07343 eV 2 --> B + e(115 -116) = 55.42821 eV 2 --> A + e(115 -116) = 55.42821 eV 2 --> B + e(117 -118) = 55.43047 eV 2 --> A + e(117 -118) = 55.43047 eV 2 --> B + e(119 -120) = 57.19268 eV 2 --> A + e(119 -120) = 57.19268 eV 2 --> B + e(121 -122) = 57.72756 eV 2 --> A + e(121 -122) = 57.72756 eV 2 --> B + e(123 -124) = 57.76866 eV 2 --> A + e(123 -124) = 57.76866 eV 2 --> B + e(125 -126) = 57.89632 eV 2 --> A + e(125 -126) = 57.89632 eV 2 --> B + e(127 -128) = 58.45331 eV 2 --> A + e(127 -128) = 58.45331 eV 2 --> B + e(129 -130) = 58.80108 eV 2 --> A + e(129 -130) = 58.80108 eV 2 --> B + e(131 -132) = 59.50732 eV 2 --> A + e(131 -132) = 59.50732 eV 2 --> B + e(133 -134) = 64.79843 eV 2 --> A + e(133 -134) = 64.79843 eV 2 --> B + e(135 -136) = 64.86134 eV 2 --> A + e(135 -136) = 64.86134 eV 2 --> B + e(137 -138) = 65.33804 eV 2 --> A + e(137 -138) = 65.33804 eV 2 --> B + e(139 -140) = 65.99499 eV 2 --> A + e(139 -140) = 65.99499 eV 2 --> B + e(141 -142) = 66.02198 eV 2 --> A + e(141 -142) = 66.02198 eV 2 --> B + e(143 -144) = 66.42794 eV 2 --> A + e(143 -144) = 66.42794 eV 2 --> B + e(145 -146) = 67.00878 eV 2 --> A + e(145 -146) = 67.00878 eV 2 --> B + e(147 -148) = 68.17186 eV 2 --> A + e(147 -148) = 68.17186 eV 2 --> B + e(149 -150) = 68.22065 eV 2 --> A + e(149 -150) = 68.22065 eV 2 --> B + e(151 -152) = 68.66320 eV 2 --> A + e(151 -152) = 68.66320 eV 2 --> B + e(153 -154) = 68.95347 eV 2 --> A + e(153 -154) = 68.95347 eV 2 --> B + e(155 -156) = 69.55084 eV 2 --> A + e(155 -156) = 69.55084 eV 2 --> B + e(157 -158) = 70.81565 eV 2 --> A + e(157 -158) = 70.81565 eV 2 --> B + e(159 -160) = 71.22101 eV 2 --> A + e(159 -160) = 71.22101 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.37861 eV 2 --> A + e( 1 - 2) = -5.37861 eV 2 --> B + e( 3 - 4) = -5.15732 eV 2 --> A + e( 3 - 4) = -5.15732 eV 2 --> B + e( 5 - 6) = -1.42202 eV 2 --> A + e( 5 - 6) = -1.42202 eV 2 --> B + e( 7 - 8) = -0.87072 eV 2 --> A + e( 7 - 8) = -0.87072 eV 2 --> B + e( 9 - 10) = 2.81840 eV 2 --> A + e( 9 - 10) = 2.81840 eV 2 --> B + e( 11 - 12) = 3.11172 eV 2 --> A + e( 11 - 12) = 3.11172 eV 2 --> B + e( 13 - 14) = 4.45816 eV 2 --> A + e( 13 - 14) = 4.45816 eV 2 --> B + e( 15 - 16) = 4.57207 eV 2 --> A + e( 15 - 16) = 4.57207 eV 2 --> B + e( 17 - 18) = 6.63676 eV 2 --> A + e( 17 - 18) = 6.63676 eV 2 --> B + e( 19 - 20) = 7.09885 eV 2 --> A + e( 19 - 20) = 7.09885 eV 2 --> B + e( 21 - 22) = 7.58286 eV 2 --> A + e( 21 - 22) = 7.58286 eV 2 --> B + e( 23 - 24) = 7.65961 eV 2 --> A + e( 23 - 24) = 7.65961 eV 2 --> B + e( 25 - 26) = 8.09480 eV 2 --> A + e( 25 - 26) = 8.09480 eV 2 --> B + e( 27 - 28) = 8.22424 eV 2 --> A + e( 27 - 28) = 8.22424 eV 2 --> B + e( 29 - 30) = 10.41167 eV 2 --> A + e( 29 - 30) = 10.41167 eV 2 --> B + e( 31 - 32) = 10.57499 eV 2 --> A + e( 31 - 32) = 10.57499 eV 2 --> B + e( 33 - 34) = 19.65206 eV 2 --> A + e( 33 - 34) = 19.65206 eV 2 --> B + e( 35 - 36) = 20.37144 eV 2 --> A + e( 35 - 36) = 20.37144 eV 2 --> B + e( 37 - 38) = 21.64306 eV 2 --> A + e( 37 - 38) = 21.64306 eV 2 --> B + e( 39 - 40) = 22.00271 eV 2 --> A + e( 39 - 40) = 22.00271 eV 2 --> B + e( 41 - 42) = 23.22886 eV 2 --> A + e( 41 - 42) = 23.22886 eV 2 --> B + e( 43 - 44) = 23.72965 eV 2 --> A + e( 43 - 44) = 23.72965 eV 2 --> B + e( 45 - 46) = 24.17855 eV 2 --> A + e( 45 - 46) = 24.17855 eV 2 --> B + e( 47 - 48) = 24.24333 eV 2 --> A + e( 47 - 48) = 24.24333 eV 2 --> B + e( 49 - 50) = 24.92877 eV 2 --> A + e( 49 - 50) = 24.92877 eV 2 --> B + e( 51 - 52) = 25.01469 eV 2 --> A + e( 51 - 52) = 25.01469 eV 2 --> B + e( 53 - 54) = 25.02379 eV 2 --> A + e( 53 - 54) = 25.02379 eV 2 --> B + e( 55 - 56) = 25.45023 eV 2 --> A + e( 55 - 56) = 25.45023 eV 2 --> B + e( 57 - 58) = 26.36490 eV 2 --> A + e( 57 - 58) = 26.36490 eV 2 --> B + e( 59 - 60) = 26.63892 eV 2 --> A + e( 59 - 60) = 26.63892 eV 2 --> B + e( 61 - 62) = 27.81055 eV 2 --> A + e( 61 - 62) = 27.81055 eV 2 --> B + e( 63 - 64) = 28.02531 eV 2 --> A + e( 63 - 64) = 28.02531 eV 2 --> B + e( 65 - 66) = 31.42405 eV 2 --> A + e( 65 - 66) = 31.42405 eV 2 --> B + e( 67 - 68) = 31.78219 eV 2 --> A + e( 67 - 68) = 31.78219 eV 2 --> B + e( 69 - 70) = 34.09649 eV 2 --> A + e( 69 - 70) = 34.09649 eV 2 --> B + e( 71 - 72) = 34.17815 eV 2 --> A + e( 71 - 72) = 34.17815 eV 2 --> B + e( 73 - 74) = 34.86661 eV 2 --> A + e( 73 - 74) = 34.86661 eV 2 --> B + e( 75 - 76) = 35.10568 eV 2 --> A + e( 75 - 76) = 35.10568 eV 2 --> B + e( 77 - 78) = 36.27548 eV 2 --> A + e( 77 - 78) = 36.27548 eV 2 --> B + e( 79 - 80) = 36.37492 eV 2 --> A + e( 79 - 80) = 36.37492 eV 2 --> B + e( 81 - 82) = 38.87657 eV 2 --> A + e( 81 - 82) = 38.87657 eV 2 --> B + e( 83 - 84) = 39.60567 eV 2 --> A + e( 83 - 84) = 39.60567 eV 2 --> B + e( 85 - 86) = 39.64131 eV 2 --> A + e( 85 - 86) = 39.64131 eV 2 --> B + e( 87 - 88) = 40.34959 eV 2 --> A + e( 87 - 88) = 40.34959 eV 2 --> B + e( 89 - 90) = 46.21178 eV 2 --> A + e( 89 - 90) = 46.21178 eV 2 --> B + e( 91 - 92) = 46.44437 eV 2 --> A + e( 91 - 92) = 46.44437 eV 2 --> B + e( 93 - 94) = 46.56431 eV 2 --> A + e( 93 - 94) = 46.56431 eV 2 --> B + e( 95 - 96) = 46.63428 eV 2 --> A + e( 95 - 96) = 46.63428 eV 2 --> B + e( 97 - 98) = 46.76561 eV 2 --> A + e( 97 - 98) = 46.76561 eV 2 --> B + e( 99 -100) = 46.94115 eV 2 --> A + e( 99 -100) = 46.94115 eV 2 --> B + e(101 -102) = 52.29147 eV 2 --> A + e(101 -102) = 52.29147 eV 2 --> B + e(103 -104) = 52.92149 eV 2 --> A + e(103 -104) = 52.92149 eV 2 --> B + e(105 -106) = 53.28968 eV 2 --> A + e(105 -106) = 53.28968 eV 2 --> B + e(107 -108) = 53.43888 eV 2 --> A + e(107 -108) = 53.43888 eV 2 --> B + e(109 -110) = 54.65457 eV 2 --> A + e(109 -110) = 54.65457 eV 2 --> B + e(111 -112) = 54.99701 eV 2 --> A + e(111 -112) = 54.99701 eV 2 --> B + e(113 -114) = 55.03002 eV 2 --> A + e(113 -114) = 55.03002 eV 2 --> B + e(115 -116) = 55.35000 eV 2 --> A + e(115 -116) = 55.35000 eV 2 --> B + e(117 -118) = 55.64709 eV 2 --> A + e(117 -118) = 55.64709 eV 2 --> B + e(119 -120) = 57.25608 eV 2 --> A + e(119 -120) = 57.25608 eV 2 --> B + e(121 -122) = 57.40768 eV 2 --> A + e(121 -122) = 57.40768 eV 2 --> B + e(123 -124) = 57.68890 eV 2 --> A + e(123 -124) = 57.68890 eV 2 --> B + e(125 -126) = 57.97129 eV 2 --> A + e(125 -126) = 57.97129 eV 2 --> B + e(127 -128) = 58.38949 eV 2 --> A + e(127 -128) = 58.38949 eV 2 --> B + e(129 -130) = 58.91606 eV 2 --> A + e(129 -130) = 58.91606 eV 2 --> B + e(131 -132) = 59.44997 eV 2 --> A + e(131 -132) = 59.44997 eV 2 --> B + e(133 -134) = 64.91318 eV 2 --> A + e(133 -134) = 64.91318 eV 2 --> B + e(135 -136) = 64.99949 eV 2 --> A + e(135 -136) = 64.99949 eV 2 --> B + e(137 -138) = 65.27020 eV 2 --> A + e(137 -138) = 65.27020 eV 2 --> B + e(139 -140) = 66.07755 eV 2 --> A + e(139 -140) = 66.07755 eV 2 --> B + e(141 -142) = 66.13421 eV 2 --> A + e(141 -142) = 66.13421 eV 2 --> B + e(143 -144) = 66.22740 eV 2 --> A + e(143 -144) = 66.22740 eV 2 --> B + e(145 -146) = 67.01804 eV 2 --> A + e(145 -146) = 67.01804 eV 2 --> B + e(147 -148) = 67.97686 eV 2 --> A + e(147 -148) = 67.97686 eV 2 --> B + e(149 -150) = 68.31748 eV 2 --> A + e(149 -150) = 68.31748 eV 2 --> B + e(151 -152) = 68.74635 eV 2 --> A + e(151 -152) = 68.74635 eV 2 --> B + e(153 -154) = 68.86897 eV 2 --> A + e(153 -154) = 68.86897 eV 2 --> B + e(155 -156) = 69.41357 eV 2 --> A + e(155 -156) = 69.41357 eV 2 --> B + e(157 -158) = 70.87231 eV 2 --> A + e(157 -158) = 70.87231 eV 2 --> B + e(159 -160) = 71.18301 eV 2 --> A + e(159 -160) = 71.18301 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.34466 eV 2 --> A + e( 1 - 2) = -5.34466 eV 2 --> B + e( 3 - 4) = -5.19707 eV 2 --> A + e( 3 - 4) = -5.19707 eV 2 --> B + e( 5 - 6) = -1.33105 eV 2 --> A + e( 5 - 6) = -1.33105 eV 2 --> B + e( 7 - 8) = -0.96315 eV 2 --> A + e( 7 - 8) = -0.96315 eV 2 --> B + e( 9 - 10) = 2.86652 eV 2 --> A + e( 9 - 10) = 2.86652 eV 2 --> B + e( 11 - 12) = 3.06173 eV 2 --> A + e( 11 - 12) = 3.06173 eV 2 --> B + e( 13 - 14) = 4.47234 eV 2 --> A + e( 13 - 14) = 4.47234 eV 2 --> B + e( 15 - 16) = 4.54831 eV 2 --> A + e( 15 - 16) = 4.54831 eV 2 --> B + e( 17 - 18) = 6.71396 eV 2 --> A + e( 17 - 18) = 6.71396 eV 2 --> B + e( 19 - 20) = 7.02195 eV 2 --> A + e( 19 - 20) = 7.02195 eV 2 --> B + e( 21 - 22) = 7.69084 eV 2 --> A + e( 21 - 22) = 7.69084 eV 2 --> B + e( 23 - 24) = 7.73363 eV 2 --> A + e( 23 - 24) = 7.73363 eV 2 --> B + e( 25 - 26) = 8.02388 eV 2 --> A + e( 25 - 26) = 8.02388 eV 2 --> B + e( 27 - 28) = 8.11871 eV 2 --> A + e( 27 - 28) = 8.11871 eV 2 --> B + e( 29 - 30) = 10.44306 eV 2 --> A + e( 29 - 30) = 10.44306 eV 2 --> B + e( 31 - 32) = 10.55331 eV 2 --> A + e( 31 - 32) = 10.55331 eV 2 --> B + e( 33 - 34) = 19.76810 eV 2 --> A + e( 33 - 34) = 19.76810 eV 2 --> B + e( 35 - 36) = 20.24819 eV 2 --> A + e( 35 - 36) = 20.24819 eV 2 --> B + e( 37 - 38) = 21.69684 eV 2 --> A + e( 37 - 38) = 21.69684 eV 2 --> B + e( 39 - 40) = 21.93705 eV 2 --> A + e( 39 - 40) = 21.93705 eV 2 --> B + e( 41 - 42) = 23.31472 eV 2 --> A + e( 41 - 42) = 23.31472 eV 2 --> B + e( 43 - 44) = 23.64835 eV 2 --> A + e( 43 - 44) = 23.64835 eV 2 --> B + e( 45 - 46) = 24.18888 eV 2 --> A + e( 45 - 46) = 24.18888 eV 2 --> B + e( 47 - 48) = 24.23274 eV 2 --> A + e( 47 - 48) = 24.23274 eV 2 --> B + e( 49 - 50) = 25.01215 eV 2 --> A + e( 49 - 50) = 25.01215 eV 2 --> B + e( 51 - 52) = 25.01608 eV 2 --> A + e( 51 - 52) = 25.01608 eV 2 --> B + e( 53 - 54) = 25.02224 eV 2 --> A + e( 53 - 54) = 25.02224 eV 2 --> B + e( 55 - 56) = 25.36052 eV 2 --> A + e( 55 - 56) = 25.36052 eV 2 --> B + e( 57 - 58) = 26.40926 eV 2 --> A + e( 57 - 58) = 26.40926 eV 2 --> B + e( 59 - 60) = 26.59076 eV 2 --> A + e( 59 - 60) = 26.59076 eV 2 --> B + e( 61 - 62) = 27.86917 eV 2 --> A + e( 61 - 62) = 27.86917 eV 2 --> B + e( 63 - 64) = 28.01507 eV 2 --> A + e( 63 - 64) = 28.01507 eV 2 --> B + e( 65 - 66) = 31.45740 eV 2 --> A + e( 65 - 66) = 31.45740 eV 2 --> B + e( 67 - 68) = 31.70020 eV 2 --> A + e( 67 - 68) = 31.70020 eV 2 --> B + e( 69 - 70) = 34.11531 eV 2 --> A + e( 69 - 70) = 34.11531 eV 2 --> B + e( 71 - 72) = 34.17023 eV 2 --> A + e( 71 - 72) = 34.17023 eV 2 --> B + e( 73 - 74) = 34.91046 eV 2 --> A + e( 73 - 74) = 34.91046 eV 2 --> B + e( 75 - 76) = 35.06974 eV 2 --> A + e( 75 - 76) = 35.06974 eV 2 --> B + e( 77 - 78) = 36.30464 eV 2 --> A + e( 77 - 78) = 36.30464 eV 2 --> B + e( 79 - 80) = 36.37268 eV 2 --> A + e( 79 - 80) = 36.37268 eV 2 --> B + e( 81 - 82) = 38.98365 eV 2 --> A + e( 81 - 82) = 38.98365 eV 2 --> B + e( 83 - 84) = 39.47002 eV 2 --> A + e( 83 - 84) = 39.47002 eV 2 --> B + e( 85 - 86) = 39.74865 eV 2 --> A + e( 85 - 86) = 39.74865 eV 2 --> B + e( 87 - 88) = 40.22267 eV 2 --> A + e( 87 - 88) = 40.22267 eV 2 --> B + e( 89 - 90) = 46.25774 eV 2 --> A + e( 89 - 90) = 46.25774 eV 2 --> B + e( 91 - 92) = 46.41204 eV 2 --> A + e( 91 - 92) = 46.41204 eV 2 --> B + e( 93 - 94) = 46.62148 eV 2 --> A + e( 93 - 94) = 46.62148 eV 2 --> B + e( 95 - 96) = 46.66015 eV 2 --> A + e( 95 - 96) = 46.66015 eV 2 --> B + e( 97 - 98) = 46.74834 eV 2 --> A + e( 97 - 98) = 46.74834 eV 2 --> B + e( 99 -100) = 46.87286 eV 2 --> A + e( 99 -100) = 46.87286 eV 2 --> B + e(101 -102) = 52.39492 eV 2 --> A + e(101 -102) = 52.39492 eV 2 --> B + e(103 -104) = 52.81446 eV 2 --> A + e(103 -104) = 52.81446 eV 2 --> B + e(105 -106) = 53.30225 eV 2 --> A + e(105 -106) = 53.30225 eV 2 --> B + e(107 -108) = 53.40313 eV 2 --> A + e(107 -108) = 53.40313 eV 2 --> B + e(109 -110) = 54.75005 eV 2 --> A + e(109 -110) = 54.75005 eV 2 --> B + e(111 -112) = 54.98697 eV 2 --> A + e(111 -112) = 54.98697 eV 2 --> B + e(113 -114) = 55.03912 eV 2 --> A + e(113 -114) = 55.03912 eV 2 --> B + e(115 -116) = 55.27542 eV 2 --> A + e(115 -116) = 55.27542 eV 2 --> B + e(117 -118) = 55.90197 eV 2 --> A + e(117 -118) = 55.90197 eV 2 --> B + e(119 -120) = 57.09212 eV 2 --> A + e(119 -120) = 57.09212 eV 2 --> B + e(121 -122) = 57.32060 eV 2 --> A + e(121 -122) = 57.32060 eV 2 --> B + e(123 -124) = 57.61026 eV 2 --> A + e(123 -124) = 57.61026 eV 2 --> B + e(125 -126) = 58.04674 eV 2 --> A + e(125 -126) = 58.04674 eV 2 --> B + e(127 -128) = 58.32585 eV 2 --> A + e(127 -128) = 58.32585 eV 2 --> B + e(129 -130) = 59.02483 eV 2 --> A + e(129 -130) = 59.02483 eV 2 --> B + e(131 -132) = 59.38364 eV 2 --> A + e(131 -132) = 59.38364 eV 2 --> B + e(133 -134) = 64.96717 eV 2 --> A + e(133 -134) = 64.96717 eV 2 --> B + e(135 -136) = 65.20285 eV 2 --> A + e(135 -136) = 65.20285 eV 2 --> B + e(137 -138) = 65.20545 eV 2 --> A + e(137 -138) = 65.20545 eV 2 --> B + e(139 -140) = 66.02418 eV 2 --> A + e(139 -140) = 66.02418 eV 2 --> B + e(141 -142) = 66.13152 eV 2 --> A + e(141 -142) = 66.13152 eV 2 --> B + e(143 -144) = 66.21477 eV 2 --> A + e(143 -144) = 66.21477 eV 2 --> B + e(145 -146) = 67.08940 eV 2 --> A + e(145 -146) = 67.08940 eV 2 --> B + e(147 -148) = 67.77722 eV 2 --> A + e(147 -148) = 67.77722 eV 2 --> B + e(149 -150) = 68.41405 eV 2 --> A + e(149 -150) = 68.41405 eV 2 --> B + e(151 -152) = 68.78275 eV 2 --> A + e(151 -152) = 68.78275 eV 2 --> B + e(153 -154) = 68.83727 eV 2 --> A + e(153 -154) = 68.83727 eV 2 --> B + e(155 -156) = 69.28251 eV 2 --> A + e(155 -156) = 69.28251 eV 2 --> B + e(157 -158) = 70.92985 eV 2 --> A + e(157 -158) = 70.92985 eV 2 --> B + e(159 -160) = 71.14048 eV 2 --> A + e(159 -160) = 71.14048 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.50000, 0.00000 ) + + Band symmetry, C_2 (2) point group: + + e( 1 - 2) = -5.30956 eV 2 --> A + e( 1 - 2) = -5.30956 eV 2 --> B + e( 3 - 4) = -5.23577 eV 2 --> A + e( 3 - 4) = -5.23577 eV 2 --> B + e( 5 - 6) = -1.23935 eV 2 --> A + e( 5 - 6) = -1.23935 eV 2 --> B + e( 7 - 8) = -1.05521 eV 2 --> A + e( 7 - 8) = -1.05521 eV 2 --> B + e( 9 - 10) = 2.91493 eV 2 --> A + e( 9 - 10) = 2.91493 eV 2 --> B + e( 11 - 12) = 3.01268 eV 2 --> A + e( 11 - 12) = 3.01268 eV 2 --> B + e( 13 - 14) = 4.48862 eV 2 --> A + e( 13 - 14) = 4.48862 eV 2 --> B + e( 15 - 16) = 4.52674 eV 2 --> A + e( 15 - 16) = 4.52674 eV 2 --> B + e( 17 - 18) = 6.79095 eV 2 --> A + e( 17 - 18) = 6.79095 eV 2 --> B + e( 19 - 20) = 6.94498 eV 2 --> A + e( 19 - 20) = 6.94498 eV 2 --> B + e( 21 - 22) = 7.79883 eV 2 --> A + e( 21 - 22) = 7.79883 eV 2 --> B + e( 23 - 24) = 7.80694 eV 2 --> A + e( 23 - 24) = 7.80694 eV 2 --> B + e( 25 - 26) = 7.95216 eV 2 --> A + e( 25 - 26) = 7.95216 eV 2 --> B + e( 27 - 28) = 8.01294 eV 2 --> A + e( 27 - 28) = 8.01294 eV 2 --> B + e( 29 - 30) = 10.47297 eV 2 --> A + e( 29 - 30) = 10.47297 eV 2 --> B + e( 31 - 32) = 10.52814 eV 2 --> A + e( 31 - 32) = 10.52814 eV 2 --> B + e( 33 - 34) = 19.88552 eV 2 --> A + e( 33 - 34) = 19.88552 eV 2 --> B + e( 35 - 36) = 20.12572 eV 2 --> A + e( 35 - 36) = 20.12572 eV 2 --> B + e( 37 - 38) = 21.75337 eV 2 --> A + e( 37 - 38) = 21.75337 eV 2 --> B + e( 39 - 40) = 21.87357 eV 2 --> A + e( 39 - 40) = 21.87357 eV 2 --> B + e( 41 - 42) = 23.39906 eV 2 --> A + e( 41 - 42) = 23.39906 eV 2 --> B + e( 43 - 44) = 23.56604 eV 2 --> A + e( 43 - 44) = 23.56604 eV 2 --> B + e( 45 - 46) = 24.20061 eV 2 --> A + e( 45 - 46) = 24.20061 eV 2 --> B + e( 47 - 48) = 24.22237 eV 2 --> A + e( 47 - 48) = 24.22237 eV 2 --> B + e( 49 - 50) = 25.01702 eV 2 --> A + e( 49 - 50) = 25.01702 eV 2 --> B + e( 51 - 52) = 25.02005 eV 2 --> A + e( 51 - 52) = 25.02005 eV 2 --> B + e( 53 - 54) = 25.09720 eV 2 --> A + e( 53 - 54) = 25.09720 eV 2 --> B + e( 55 - 56) = 25.27157 eV 2 --> A + e( 55 - 56) = 25.27157 eV 2 --> B + e( 57 - 58) = 26.45509 eV 2 --> A + e( 57 - 58) = 26.45509 eV 2 --> B + e( 59 - 60) = 26.54560 eV 2 --> A + e( 59 - 60) = 26.54560 eV 2 --> B + e( 61 - 62) = 27.91991 eV 2 --> A + e( 61 - 62) = 27.91991 eV 2 --> B + e( 63 - 64) = 27.99369 eV 2 --> A + e( 63 - 64) = 27.99369 eV 2 --> B + e( 65 - 66) = 31.50493 eV 2 --> A + e( 65 - 66) = 31.50493 eV 2 --> B + e( 67 - 68) = 31.62713 eV 2 --> A + e( 67 - 68) = 31.62713 eV 2 --> B + e( 69 - 70) = 34.13225 eV 2 --> A + e( 69 - 70) = 34.13225 eV 2 --> B + e( 71 - 72) = 34.15983 eV 2 --> A + e( 71 - 72) = 34.15983 eV 2 --> B + e( 73 - 74) = 34.95245 eV 2 --> A + e( 73 - 74) = 34.95245 eV 2 --> B + e( 75 - 76) = 35.03207 eV 2 --> A + e( 75 - 76) = 35.03207 eV 2 --> B + e( 77 - 78) = 36.33161 eV 2 --> A + e( 77 - 78) = 36.33161 eV 2 --> B + e( 79 - 80) = 36.36593 eV 2 --> A + e( 79 - 80) = 36.36593 eV 2 --> B + e( 81 - 82) = 39.09627 eV 2 --> A + e( 81 - 82) = 39.09627 eV 2 --> B + e( 83 - 84) = 39.33970 eV 2 --> A + e( 83 - 84) = 39.33970 eV 2 --> B + e( 85 - 86) = 39.86156 eV 2 --> A + e( 85 - 86) = 39.86156 eV 2 --> B + e( 87 - 88) = 40.09882 eV 2 --> A + e( 87 - 88) = 40.09882 eV 2 --> B + e( 89 - 90) = 46.30129 eV 2 --> A + e( 89 - 90) = 46.30129 eV 2 --> B + e( 91 - 92) = 46.37814 eV 2 --> A + e( 91 - 92) = 46.37814 eV 2 --> B + e( 93 - 94) = 46.68096 eV 2 --> A + e( 93 - 94) = 46.68096 eV 2 --> B + e( 95 - 96) = 46.68451 eV 2 --> A + e( 95 - 96) = 46.68451 eV 2 --> B + e( 97 - 98) = 46.72875 eV 2 --> A + e( 97 - 98) = 46.72875 eV 2 --> B + e( 99 -100) = 46.80670 eV 2 --> A + e( 99 -100) = 46.80670 eV 2 --> B + e(101 -102) = 52.49889 eV 2 --> A + e(101 -102) = 52.49889 eV 2 --> B + e(103 -104) = 52.70851 eV 2 --> A + e(103 -104) = 52.70851 eV 2 --> B + e(105 -106) = 53.32004 eV 2 --> A + e(105 -106) = 53.32004 eV 2 --> B + e(107 -108) = 53.37078 eV 2 --> A + e(107 -108) = 53.37078 eV 2 --> B + e(109 -110) = 54.82415 eV 2 --> A + e(109 -110) = 54.82415 eV 2 --> B + e(111 -112) = 54.93854 eV 2 --> A + e(111 -112) = 54.93854 eV 2 --> B + e(113 -114) = 55.08963 eV 2 --> A + e(113 -114) = 55.08963 eV 2 --> B + e(115 -116) = 55.20752 eV 2 --> A + e(115 -116) = 55.20752 eV 2 --> B + e(117 -118) = 56.18103 eV 2 --> A + e(117 -118) = 56.18103 eV 2 --> B + e(119 -120) = 56.78045 eV 2 --> A + e(119 -120) = 56.78045 eV 2 --> B + e(121 -122) = 57.38972 eV 2 --> A + e(121 -122) = 57.38972 eV 2 --> B + e(123 -124) = 57.53453 eV 2 --> A + e(123 -124) = 57.53453 eV 2 --> B + e(125 -126) = 58.11887 eV 2 --> A + e(125 -126) = 58.11887 eV 2 --> B + e(127 -128) = 58.25850 eV 2 --> A + e(127 -128) = 58.25850 eV 2 --> B + e(129 -130) = 59.12689 eV 2 --> A + e(129 -130) = 59.12689 eV 2 --> B + e(131 -132) = 59.30717 eV 2 --> A + e(131 -132) = 59.30717 eV 2 --> B + e(133 -134) = 65.02335 eV 2 --> A + e(133 -134) = 65.02335 eV 2 --> B + e(135 -136) = 65.14244 eV 2 --> A + e(135 -136) = 65.14244 eV 2 --> B + e(137 -138) = 65.40792 eV 2 --> A + e(137 -138) = 65.40792 eV 2 --> B + e(139 -140) = 65.81950 eV 2 --> A + e(139 -140) = 65.81950 eV 2 --> B + e(141 -142) = 66.18106 eV 2 --> A + e(141 -142) = 66.18106 eV 2 --> B + e(143 -144) = 66.23730 eV 2 --> A + e(143 -144) = 66.23730 eV 2 --> B + e(145 -146) = 67.22003 eV 2 --> A + e(145 -146) = 67.22003 eV 2 --> B + e(147 -148) = 67.57999 eV 2 --> A + e(147 -148) = 67.57999 eV 2 --> B + e(149 -150) = 68.50876 eV 2 --> A + e(149 -150) = 68.50876 eV 2 --> B + e(151 -152) = 68.69338 eV 2 --> A + e(151 -152) = 68.69338 eV 2 --> B + e(153 -154) = 68.93729 eV 2 --> A + e(153 -154) = 68.93729 eV 2 --> B + e(155 -156) = 69.15989 eV 2 --> A + e(155 -156) = 69.15989 eV 2 --> B + e(157 -158) = 70.98674 eV 2 --> A + e(157 -158) = 70.98674 eV 2 --> B + e(159 -160) = 71.09319 eV 2 --> A + e(159 -160) = 71.09319 eV 2 --> B + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.50000, 0.00000 ) + + point group S_4 (-4) + there are 4 classes + the character table: + + E S4^3 C2 S4 +A 1.00 1.00 1.00 1.00 +B 1.00 -1.00 1.00 -1.00 +E 1.00 0.00 -1.00 0.00 +E* 1.00 0.00 -1.00 0.00 + imaginary part +A 0.00 0.00 0.00 0.00 +B 0.00 0.00 0.00 0.00 +E 0.00 1.00 0.00 -1.00 +E* 0.00 -1.00 0.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + S4^3 4 + + C2 2 + + S4 3 + + + Band symmetry, S_4 (-4) point group: + + e( 1 - 4) = -5.27327 eV 4 --> A W_1 + e( 1 - 4) = -5.27327 eV 4 --> B W_3 + e( 1 - 4) = -5.27327 eV 4 --> E W_4 + e( 1 - 4) = -5.27327 eV 4 --> E* W_2 + e( 5 - 8) = -1.14739 eV 4 --> A W_1 + e( 5 - 8) = -1.14739 eV 4 --> B W_3 + e( 5 - 8) = -1.14739 eV 4 --> E W_4 + e( 5 - 8) = -1.14739 eV 4 --> E* W_2 + e( 9 - 12) = 2.96363 eV 4 --> A W_1 + e( 9 - 12) = 2.96363 eV 4 --> B W_3 + e( 9 - 12) = 2.96363 eV 4 --> E W_4 + e( 9 - 12) = 2.96363 eV 4 --> E* W_2 + e( 13 - 16) = 4.50673 eV 4 --> A W_1 + e( 13 - 16) = 4.50673 eV 4 --> B W_3 + e( 13 - 16) = 4.50673 eV 4 --> E W_4 + e( 13 - 16) = 4.50673 eV 4 --> E* W_2 + e( 17 - 20) = 6.86796 eV 4 --> A W_1 + e( 17 - 20) = 6.86796 eV 4 --> B W_3 + e( 17 - 20) = 6.86796 eV 4 --> E W_4 + e( 17 - 20) = 6.86796 eV 4 --> E* W_2 + e( 21 - 24) = 7.87981 eV 4 --> A W_1 + e( 21 - 24) = 7.87981 eV 4 --> B W_3 + e( 21 - 24) = 7.87981 eV 4 --> E W_4 + e( 21 - 24) = 7.87981 eV 4 --> E* W_2 + e( 25 - 28) = 7.90615 eV 4 --> A W_1 + e( 25 - 28) = 7.90615 eV 4 --> B W_3 + e( 25 - 28) = 7.90615 eV 4 --> E W_4 + e( 25 - 28) = 7.90615 eV 4 --> E* W_2 + e( 29 - 32) = 10.50134 eV 4 --> A W_1 + e( 29 - 32) = 10.50134 eV 4 --> B W_3 + e( 29 - 32) = 10.50134 eV 4 --> E W_4 + e( 29 - 32) = 10.50134 eV 4 --> E* W_2 + e( 33 - 36) = 20.00477 eV 4 --> A W_1 + e( 33 - 36) = 20.00477 eV 4 --> B W_3 + e( 33 - 36) = 20.00477 eV 4 --> E W_4 + e( 33 - 36) = 20.00477 eV 4 --> E* W_2 + e( 37 - 40) = 21.81230 eV 4 --> A W_1 + e( 37 - 40) = 21.81230 eV 4 --> B W_3 + e( 37 - 40) = 21.81230 eV 4 --> E W_4 + e( 37 - 40) = 21.81230 eV 4 --> E* W_2 + e( 41 - 44) = 23.48289 eV 4 --> A W_1 + e( 41 - 44) = 23.48289 eV 4 --> B W_3 + e( 41 - 44) = 23.48289 eV 4 --> E W_4 + e( 41 - 44) = 23.48289 eV 4 --> E* W_2 + e( 45 - 48) = 24.21155 eV 4 --> A W_1 + e( 45 - 48) = 24.21155 eV 4 --> B W_3 + e( 45 - 48) = 24.21155 eV 4 --> E W_4 + e( 45 - 48) = 24.21155 eV 4 --> E* W_2 + e( 49 - 52) = 25.01833 eV 4 --> A W_1 + e( 49 - 52) = 25.01833 eV 4 --> B W_3 + e( 49 - 52) = 25.01833 eV 4 --> E W_4 + e( 49 - 52) = 25.01833 eV 4 --> E* W_2 + e( 53 - 56) = 25.18373 eV 4 --> A W_1 + e( 53 - 56) = 25.18373 eV 4 --> B W_3 + e( 53 - 56) = 25.18373 eV 4 --> E W_4 + e( 53 - 56) = 25.18373 eV 4 --> E* W_2 + e( 57 - 60) = 26.50021 eV 4 --> A W_1 + e( 57 - 60) = 26.50021 eV 4 --> B W_3 + e( 57 - 60) = 26.50021 eV 4 --> E W_4 + e( 57 - 60) = 26.50021 eV 4 --> E* W_2 + e( 61 - 64) = 27.96170 eV 4 --> A W_1 + e( 61 - 64) = 27.96170 eV 4 --> B W_3 + e( 61 - 64) = 27.96170 eV 4 --> E W_4 + e( 61 - 64) = 27.96170 eV 4 --> E* W_2 + e( 65 - 68) = 31.56130 eV 4 --> A W_1 + e( 65 - 68) = 31.56130 eV 4 --> B W_3 + e( 65 - 68) = 31.56130 eV 4 --> E W_4 + e( 65 - 68) = 31.56130 eV 4 --> E* W_2 + e( 69 - 72) = 34.14713 eV 4 --> A W_1 + e( 69 - 72) = 34.14713 eV 4 --> B W_3 + e( 69 - 72) = 34.14713 eV 4 --> E W_4 + e( 69 - 72) = 34.14713 eV 4 --> E* W_2 + e( 73 - 76) = 34.99298 eV 4 --> A W_1 + e( 73 - 76) = 34.99298 eV 4 --> B W_3 + e( 73 - 76) = 34.99298 eV 4 --> E W_4 + e( 73 - 76) = 34.99298 eV 4 --> E* W_2 + e( 77 - 80) = 36.35183 eV 4 --> A W_1 + e( 77 - 80) = 36.35183 eV 4 --> B W_3 + e( 77 - 80) = 36.35183 eV 4 --> E W_4 + e( 77 - 80) = 36.35183 eV 4 --> E* W_2 + e( 81 - 84) = 39.21503 eV 4 --> A W_1 + e( 81 - 84) = 39.21503 eV 4 --> B W_3 + e( 81 - 84) = 39.21503 eV 4 --> E W_4 + e( 81 - 84) = 39.21503 eV 4 --> E* W_2 + e( 85 - 88) = 39.97832 eV 4 --> A W_1 + e( 85 - 88) = 39.97832 eV 4 --> B W_3 + e( 85 - 88) = 39.97832 eV 4 --> E W_4 + e( 85 - 88) = 39.97832 eV 4 --> E* W_2 + e( 89 - 92) = 46.34120 eV 4 --> A W_1 + e( 89 - 92) = 46.34120 eV 4 --> B W_3 + e( 89 - 92) = 46.34120 eV 4 --> E W_4 + e( 89 - 92) = 46.34120 eV 4 --> E* W_2 + e( 93 - 96) = 46.70743 eV 4 --> A W_1 + e( 93 - 96) = 46.70743 eV 4 --> B W_3 + e( 93 - 96) = 46.70743 eV 4 --> E W_4 + e( 93 - 96) = 46.70743 eV 4 --> E* W_2 + e( 97 -100) = 46.74271 eV 4 --> A W_1 + e( 97 -100) = 46.74271 eV 4 --> B W_3 + e( 97 -100) = 46.74271 eV 4 --> E W_4 + e( 97 -100) = 46.74271 eV 4 --> E* W_2 + e(101 -104) = 52.60336 eV 4 --> A W_1 + e(101 -104) = 52.60336 eV 4 --> B W_3 + e(101 -104) = 52.60336 eV 4 --> E W_4 + e(101 -104) = 52.60336 eV 4 --> E* W_2 + e(105 -108) = 53.34298 eV 4 --> A W_1 + e(105 -108) = 53.34298 eV 4 --> B W_3 + e(105 -108) = 53.34298 eV 4 --> E W_4 + e(105 -108) = 53.34298 eV 4 --> E* W_2 + e(109 -112) = 54.88528 eV 4 --> A W_1 + e(109 -112) = 54.88528 eV 4 --> B W_3 + e(109 -112) = 54.88528 eV 4 --> E W_4 + e(109 -112) = 54.88528 eV 4 --> E* W_2 + e(113 -116) = 55.14544 eV 4 --> A W_1 + e(113 -116) = 55.14544 eV 4 --> B W_3 + e(113 -116) = 55.14544 eV 4 --> E W_4 + e(113 -116) = 55.14544 eV 4 --> E* W_2 + e(117 -120) = 56.47566 eV 4 --> A W_1 + e(117 -120) = 56.47566 eV 4 --> B W_3 + e(117 -120) = 56.47566 eV 4 --> E W_4 + e(117 -120) = 56.47566 eV 4 --> E* W_2 + e(121 -124) = 57.46085 eV 4 --> A W_1 + e(121 -124) = 57.46085 eV 4 --> B W_3 + e(121 -124) = 57.46085 eV 4 --> E W_4 + e(121 -124) = 57.46085 eV 4 --> E* W_2 + e(125 -128) = 58.18948 eV 4 --> A W_1 + e(125 -128) = 58.18948 eV 4 --> B W_3 + e(125 -128) = 58.18948 eV 4 --> E W_4 + e(125 -128) = 58.18948 eV 4 --> E* W_2 + e(129 -132) = 59.22126 eV 4 --> A W_1 + e(129 -132) = 59.22126 eV 4 --> B W_3 + e(129 -132) = 59.22126 eV 4 --> E W_4 + e(129 -132) = 59.22126 eV 4 --> E* W_2 + e(133 -136) = 65.08176 eV 4 --> A W_1 + e(133 -136) = 65.08176 eV 4 --> B W_3 + e(133 -136) = 65.08176 eV 4 --> E W_4 + e(133 -136) = 65.08176 eV 4 --> E* W_2 + e(137 -140) = 65.61375 eV 4 --> A W_1 + e(137 -140) = 65.61375 eV 4 --> B W_3 + e(137 -140) = 65.61375 eV 4 --> E W_4 + e(137 -140) = 65.61375 eV 4 --> E* W_2 + e(141 -144) = 66.22000 eV 4 --> A W_1 + e(141 -144) = 66.22000 eV 4 --> B W_3 + e(141 -144) = 66.22000 eV 4 --> E W_4 + e(141 -144) = 66.22000 eV 4 --> E* W_2 + e(145 -148) = 67.38975 eV 4 --> A W_1 + e(145 -148) = 67.38975 eV 4 --> B W_3 + e(145 -148) = 67.38975 eV 4 --> E W_4 + e(145 -148) = 67.38975 eV 4 --> E* W_2 + e(149 -152) = 68.60196 eV 4 --> A W_1 + e(149 -152) = 68.60196 eV 4 --> B W_3 + e(149 -152) = 68.60196 eV 4 --> E W_4 + e(149 -152) = 68.60196 eV 4 --> E* W_2 + e(153 -156) = 69.04465 eV 4 --> A W_1 + e(153 -156) = 69.04465 eV 4 --> B W_3 + e(153 -156) = 69.04465 eV 4 --> E W_4 + e(153 -156) = 69.04465 eV 4 --> E* W_2 + e(157 -160) = 71.04156 eV 4 --> A W_1 + e(157 -160) = 71.04156 eV 4 --> B W_3 + e(157 -160) = 71.04156 eV 4 --> E W_4 + e(157 -160) = 71.04156 eV 4 --> E* W_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25417, 0.49583, 0.00000 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.29171 eV 1 --> A + e( 2 - 3) = -5.29141 eV 2 --> 2 A + e( 4 - 4) = -5.21733 eV 1 --> A + e( 5 - 5) = -1.22196 eV 1 --> A + e( 6 - 6) = -1.16476 eV 1 --> A + e( 7 - 8) = -1.10129 eV 2 --> 2 A + e( 9 - 10) = 2.93721 eV 2 --> 2 A + e( 11 - 11) = 2.96222 eV 1 --> A + e( 12 - 12) = 3.01405 eV 1 --> A + e( 13 - 13) = 4.49208 eV 1 --> A + e( 14 - 15) = 4.49960 eV 2 --> 2 A + e( 16 - 16) = 4.54130 eV 1 --> A + e( 17 - 17) = 6.78961 eV 1 --> A + e( 18 - 18) = 6.86936 eV 1 --> A + e( 19 - 20) = 6.90384 eV 2 --> 2 A + e( 21 - 21) = 7.81066 eV 1 --> A + e( 22 - 23) = 7.85274 eV 2 --> 2 A + e( 24 - 24) = 7.87644 eV 1 --> A + e( 25 - 26) = 7.91857 eV 2 --> 2 A + e( 27 - 27) = 7.94832 eV 1 --> A + e( 28 - 28) = 7.97083 eV 1 --> A + e( 29 - 29) = 10.46351 eV 1 --> A + e( 30 - 31) = 10.48723 eV 2 --> 2 A + e( 32 - 32) = 10.56608 eV 1 --> A + e( 33 - 34) = 19.94496 eV 2 --> 2 A + e( 35 - 35) = 20.05725 eV 1 --> A + e( 36 - 36) = 20.07290 eV 1 --> A + e( 37 - 37) = 21.71916 eV 1 --> A + e( 38 - 39) = 21.84267 eV 2 --> 2 A + e( 40 - 40) = 21.84606 eV 1 --> A + e( 41 - 41) = 23.40264 eV 1 --> A + e( 42 - 42) = 23.47929 eV 1 --> A + e( 43 - 44) = 23.52461 eV 2 --> 2 A + e( 45 - 45) = 24.12955 eV 1 --> A + e( 46 - 47) = 24.21599 eV 2 --> 2 A + e( 48 - 48) = 24.28242 eV 1 --> A + e( 49 - 49) = 24.95225 eV 1 --> A + e( 50 - 51) = 25.01618 eV 2 --> 2 A + e( 52 - 52) = 25.08598 eV 1 --> A + e( 53 - 54) = 25.14178 eV 2 --> 2 A + e( 55 - 55) = 25.17560 eV 1 --> A + e( 56 - 56) = 25.27970 eV 1 --> A + e( 57 - 57) = 26.46032 eV 1 --> A + e( 58 - 59) = 26.47857 eV 2 --> 2 A + e( 60 - 60) = 26.58529 eV 1 --> A + e( 61 - 62) = 27.94185 eV 2 --> 2 A + e( 63 - 63) = 27.94779 eV 1 --> A + e( 64 - 64) = 28.00880 eV 1 --> A + e( 65 - 65) = 31.49087 eV 1 --> A + e( 66 - 66) = 31.57453 eV 1 --> A + e( 67 - 68) = 31.59275 eV 2 --> 2 A + e( 69 - 69) = 34.12690 eV 1 --> A + e( 70 - 71) = 34.14037 eV 2 --> 2 A + e( 72 - 72) = 34.18106 eV 1 --> A + e( 73 - 73) = 34.96230 eV 1 --> A + e( 74 - 74) = 34.98322 eV 1 --> A + e( 75 - 76) = 35.01259 eV 2 --> 2 A + e( 77 - 77) = 36.32539 eV 1 --> A + e( 78 - 78) = 36.36009 eV 1 --> A + e( 79 - 80) = 36.36023 eV 2 --> 2 A + e( 81 - 81) = 39.09146 eV 1 --> A + e( 82 - 82) = 39.21865 eV 1 --> A + e( 83 - 84) = 39.27689 eV 2 --> 2 A + e( 85 - 85) = 39.88491 eV 1 --> A + e( 86 - 86) = 39.95445 eV 1 --> A + e( 87 - 88) = 40.03813 eV 2 --> 2 A + e( 89 - 90) = 46.31949 eV 2 --> 2 A + e( 91 - 91) = 46.34337 eV 1 --> A + e( 92 - 92) = 46.37725 eV 1 --> A + e( 93 - 94) = 46.57193 eV 2 --> 2 A + e( 95 - 95) = 46.67734 eV 1 --> A + e( 96 - 96) = 46.71564 eV 1 --> A + e( 97 - 97) = 46.75811 eV 1 --> A + e( 98 - 98) = 46.83375 eV 1 --> A + e( 99 -100) = 46.83637 eV 2 --> 2 A + e(101 -101) = 52.51705 eV 1 --> A + e(102 -102) = 52.58554 eV 1 --> A + e(103 -104) = 52.65749 eV 2 --> 2 A + e(105 -105) = 53.29843 eV 1 --> A + e(106 -107) = 53.35451 eV 2 --> 2 A + e(108 -108) = 53.36503 eV 1 --> A + e(109 -110) = 54.85705 eV 2 --> 2 A + e(111 -111) = 54.85789 eV 1 --> A + e(112 -112) = 54.96712 eV 1 --> A + e(113 -113) = 55.08973 eV 1 --> A + e(114 -114) = 55.14274 eV 1 --> A + e(115 -116) = 55.17361 eV 2 --> 2 A + e(117 -118) = 56.32762 eV 2 --> 2 A + e(119 -119) = 56.55378 eV 1 --> A + e(120 -120) = 56.70111 eV 1 --> A + e(121 -121) = 57.33550 eV 1 --> A + e(122 -123) = 57.49683 eV 2 --> 2 A + e(124 -124) = 57.51442 eV 1 --> A + e(125 -125) = 58.15419 eV 1 --> A + e(126 -126) = 58.15544 eV 1 --> A + e(127 -128) = 58.22335 eV 2 --> 2 A + e(129 -129) = 59.16878 eV 1 --> A + e(130 -130) = 59.18184 eV 1 --> A + e(131 -132) = 59.26729 eV 2 --> 2 A + e(133 -133) = 64.93887 eV 1 --> A + e(134 -135) = 65.05258 eV 2 --> 2 A + e(136 -136) = 65.28402 eV 1 --> A + e(137 -138) = 65.51022 eV 2 --> 2 A + e(139 -139) = 65.69925 eV 1 --> A + e(140 -140) = 65.73462 eV 1 --> A + e(141 -141) = 66.10765 eV 1 --> A + e(142 -143) = 66.23396 eV 2 --> 2 A + e(144 -144) = 66.29529 eV 1 --> A + e(145 -146) = 67.30039 eV 2 --> 2 A + e(147 -147) = 67.44661 eV 1 --> A + e(148 -148) = 67.51997 eV 1 --> A + e(149 -149) = 68.55115 eV 1 --> A + e(150 -151) = 68.55608 eV 2 --> 2 A + e(152 -152) = 68.74418 eV 1 --> A + e(153 -154) = 68.99024 eV 2 --> 2 A + e(155 -155) = 69.02396 eV 1 --> A + e(156 -156) = 69.17754 eV 1 --> A + e(157 -157) = 70.94074 eV 1 --> A + e(158 -159) = 71.06935 eV 2 --> 2 A + e(160 -160) = 71.08644 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.49167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.30954 eV 1 --> A + e( 2 - 3) = -5.30895 eV 2 --> 2 A + e( 4 - 4) = -5.16084 eV 1 --> A + e( 5 - 5) = -1.29679 eV 1 --> A + e( 6 - 6) = -1.18154 eV 1 --> A + e( 7 - 8) = -1.05511 eV 2 --> 2 A + e( 9 - 10) = 2.90699 eV 2 --> 2 A + e( 11 - 11) = 2.96058 eV 1 --> A + e( 12 - 12) = 3.06500 eV 1 --> A + e( 13 - 13) = 4.47791 eV 1 --> A + e( 14 - 15) = 4.49711 eV 2 --> 2 A + e( 16 - 16) = 4.57706 eV 1 --> A + e( 17 - 17) = 6.71163 eV 1 --> A + e( 18 - 18) = 6.87052 eV 1 --> A + e( 19 - 20) = 6.93460 eV 2 --> 2 A + e( 21 - 21) = 7.74170 eV 1 --> A + e( 22 - 23) = 7.79963 eV 2 --> 2 A + e( 24 - 24) = 7.87309 eV 1 --> A + e( 25 - 26) = 7.96202 eV 2 --> 2 A + e( 27 - 27) = 7.99074 eV 1 --> A + e( 28 - 28) = 8.03476 eV 1 --> A + e( 29 - 29) = 10.42528 eV 1 --> A + e( 30 - 31) = 10.47247 eV 2 --> 2 A + e( 32 - 32) = 10.62979 eV 1 --> A + e( 33 - 34) = 19.88572 eV 2 --> 2 A + e( 35 - 35) = 20.11047 eV 1 --> A + e( 36 - 36) = 20.14117 eV 1 --> A + e( 37 - 37) = 21.62740 eV 1 --> A + e( 38 - 39) = 21.87364 eV 2 --> 2 A + e( 40 - 40) = 21.87995 eV 1 --> A + e( 41 - 41) = 23.32357 eV 1 --> A + e( 42 - 42) = 23.47402 eV 1 --> A + e( 43 - 44) = 23.56626 eV 2 --> 2 A + e( 45 - 45) = 24.04762 eV 1 --> A + e( 46 - 47) = 24.21838 eV 2 --> 2 A + e( 48 - 48) = 24.35270 eV 1 --> A + e( 49 - 49) = 24.88617 eV 1 --> A + e( 50 - 51) = 25.01013 eV 2 --> 2 A + e( 52 - 53) = 25.10428 eV 2 --> 2 A + e( 54 - 54) = 25.15378 eV 1 --> A + e( 55 - 55) = 25.16899 eV 1 --> A + e( 56 - 56) = 25.37525 eV 1 --> A + e( 57 - 57) = 26.42077 eV 1 --> A + e( 58 - 59) = 26.45904 eV 2 --> 2 A + e( 60 - 60) = 26.66974 eV 1 --> A + e( 61 - 62) = 27.91947 eV 2 --> 2 A + e( 63 - 63) = 27.93400 eV 1 --> A + e( 64 - 64) = 28.04798 eV 1 --> A + e( 65 - 65) = 31.42133 eV 1 --> A + e( 66 - 66) = 31.59504 eV 1 --> A + e( 67 - 68) = 31.62568 eV 2 --> 2 A + e( 69 - 69) = 34.10617 eV 1 --> A + e( 70 - 71) = 34.13387 eV 2 --> 2 A + e( 72 - 72) = 34.21524 eV 1 --> A + e( 73 - 73) = 34.93238 eV 1 --> A + e( 74 - 74) = 34.97141 eV 1 --> A + e( 75 - 76) = 35.03159 eV 2 --> 2 A + e( 77 - 77) = 36.29765 eV 1 --> A + e( 78 - 78) = 36.36762 eV 1 --> A + e( 79 - 80) = 36.36829 eV 2 --> 2 A + e( 81 - 81) = 38.97055 eV 1 --> A + e( 82 - 82) = 39.22330 eV 1 --> A + e( 83 - 84) = 39.34069 eV 2 --> 2 A + e( 85 - 85) = 39.79293 eV 1 --> A + e( 86 - 86) = 39.93194 eV 1 --> A + e( 87 - 88) = 40.09882 eV 2 --> 2 A + e( 89 - 90) = 46.29295 eV 2 --> 2 A + e( 91 - 91) = 46.34578 eV 1 --> A + e( 92 - 92) = 46.41268 eV 1 --> A + e( 93 - 94) = 46.42009 eV 2 --> 2 A + e( 95 - 95) = 46.64808 eV 1 --> A + e( 96 - 96) = 46.68969 eV 1 --> A + e( 97 - 97) = 46.80479 eV 1 --> A + e( 98 - 98) = 46.92583 eV 1 --> A + e( 99 -100) = 46.94774 eV 2 --> 2 A + e(101 -101) = 52.43068 eV 1 --> A + e(102 -102) = 52.56900 eV 1 --> A + e(103 -104) = 52.71487 eV 2 --> 2 A + e(105 -105) = 53.25984 eV 1 --> A + e(106 -107) = 53.36371 eV 2 --> 2 A + e(108 -108) = 53.38707 eV 1 --> A + e(109 -110) = 54.82823 eV 2 --> 2 A + e(111 -111) = 54.82910 eV 1 --> A + e(112 -112) = 55.03543 eV 1 --> A + e(113 -113) = 55.04717 eV 1 --> A + e(114 -114) = 55.13965 eV 1 --> A + e(115 -116) = 55.19923 eV 2 --> 2 A + e(117 -118) = 56.18456 eV 2 --> 2 A + e(119 -119) = 56.63329 eV 1 --> A + e(120 -120) = 56.93045 eV 1 --> A + e(121 -121) = 57.21132 eV 1 --> A + e(122 -123) = 57.53259 eV 2 --> 2 A + e(124 -124) = 57.56820 eV 1 --> A + e(125 -125) = 58.11958 eV 1 --> A + e(126 -126) = 58.12178 eV 1 --> A + e(127 -128) = 58.25517 eV 2 --> 2 A + e(129 -129) = 59.11283 eV 1 --> A + e(130 -130) = 59.14293 eV 1 --> A + e(131 -132) = 59.31477 eV 2 --> 2 A + e(133 -133) = 64.79698 eV 1 --> A + e(134 -135) = 65.02457 eV 2 --> 2 A + e(136 -137) = 65.40556 eV 2 --> 2 A + e(138 -138) = 65.48493 eV 1 --> A + e(139 -139) = 65.78334 eV 1 --> A + e(140 -140) = 65.85729 eV 1 --> A + e(141 -141) = 65.99453 eV 1 --> A + e(142 -143) = 66.24408 eV 2 --> 2 A + e(144 -144) = 66.35964 eV 1 --> A + e(145 -146) = 67.21639 eV 2 --> 2 A + e(147 -147) = 67.50399 eV 1 --> A + e(148 -148) = 67.65697 eV 1 --> A + e(149 -149) = 68.50218 eV 1 --> A + e(150 -151) = 68.51084 eV 2 --> 2 A + e(152 -152) = 68.88254 eV 1 --> A + e(153 -154) = 68.93845 eV 2 --> 2 A + e(155 -155) = 69.00659 eV 1 --> A + e(156 -156) = 69.30909 eV 1 --> A + e(157 -157) = 70.83437 eV 1 --> A + e(158 -159) = 71.09898 eV 2 --> 2 A + e(160 -160) = 71.13211 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.48750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.32674 eV 1 --> A + e( 2 - 3) = -5.32587 eV 2 --> 2 A + e( 4 - 4) = -5.10380 eV 1 --> A + e( 5 - 5) = -1.37185 eV 1 --> A + e( 6 - 6) = -1.19773 eV 1 --> A + e( 7 - 8) = -1.00890 eV 2 --> 2 A + e( 9 - 10) = 2.87323 eV 2 --> 2 A + e( 11 - 11) = 2.95887 eV 1 --> A + e( 12 - 12) = 3.11654 eV 1 --> A + e( 13 - 13) = 4.46436 eV 1 --> A + e( 14 - 15) = 4.49884 eV 2 --> 2 A + e( 16 - 16) = 4.61401 eV 1 --> A + e( 17 - 17) = 6.63403 eV 1 --> A + e( 18 - 18) = 6.87147 eV 1 --> A + e( 19 - 20) = 6.96060 eV 2 --> 2 A + e( 21 - 21) = 7.67294 eV 1 --> A + e( 22 - 23) = 7.74686 eV 2 --> 2 A + e( 24 - 24) = 7.86978 eV 1 --> A + e( 25 - 26) = 8.00999 eV 2 --> 2 A + e( 27 - 27) = 8.03351 eV 1 --> A + e( 28 - 28) = 8.09888 eV 1 --> A + e( 29 - 29) = 10.38667 eV 1 --> A + e( 30 - 31) = 10.45739 eV 2 --> 2 A + e( 32 - 32) = 10.69238 eV 1 --> A + e( 33 - 34) = 19.82755 eV 2 --> 2 A + e( 35 - 35) = 20.16444 eV 1 --> A + e( 36 - 36) = 20.20953 eV 1 --> A + e( 37 - 37) = 21.53808 eV 1 --> A + e( 38 - 39) = 21.90487 eV 2 --> 2 A + e( 40 - 40) = 21.91406 eV 1 --> A + e( 41 - 41) = 23.24586 eV 1 --> A + e( 42 - 42) = 23.46710 eV 1 --> A + e( 43 - 44) = 23.60800 eV 2 --> 2 A + e( 45 - 45) = 23.96582 eV 1 --> A + e( 46 - 47) = 24.21862 eV 2 --> 2 A + e( 48 - 48) = 24.42237 eV 1 --> A + e( 49 - 49) = 24.82011 eV 1 --> A + e( 50 - 51) = 24.99754 eV 2 --> 2 A + e( 52 - 53) = 25.07405 eV 2 --> 2 A + e( 54 - 54) = 25.16389 eV 1 --> A + e( 55 - 55) = 25.22173 eV 1 --> A + e( 56 - 56) = 25.47016 eV 1 --> A + e( 57 - 57) = 26.38386 eV 1 --> A + e( 58 - 59) = 26.44137 eV 2 --> 2 A + e( 60 - 60) = 26.75337 eV 1 --> A + e( 61 - 62) = 27.89427 eV 2 --> 2 A + e( 63 - 63) = 27.92088 eV 1 --> A + e( 64 - 64) = 28.07934 eV 1 --> A + e( 65 - 65) = 31.35294 eV 1 --> A + e( 66 - 66) = 31.62283 eV 1 --> A + e( 67 - 68) = 31.65913 eV 2 --> 2 A + e( 69 - 69) = 34.08492 eV 1 --> A + e( 70 - 71) = 34.12768 eV 2 --> 2 A + e( 72 - 72) = 34.24966 eV 1 --> A + e( 73 - 73) = 34.90325 eV 1 --> A + e( 74 - 74) = 34.95752 eV 1 --> A + e( 75 - 76) = 35.05010 eV 2 --> 2 A + e( 77 - 77) = 36.27226 eV 1 --> A + e( 78 - 78) = 36.37444 eV 1 --> A + e( 79 - 80) = 36.37600 eV 2 --> 2 A + e( 81 - 81) = 38.85246 eV 1 --> A + e( 82 - 82) = 39.22891 eV 1 --> A + e( 83 - 84) = 39.40658 eV 2 --> 2 A + e( 85 - 85) = 39.70295 eV 1 --> A + e( 86 - 86) = 39.91090 eV 1 --> A + e( 87 - 88) = 40.15968 eV 2 --> 2 A + e( 89 - 90) = 46.26188 eV 2 --> 2 A + e( 91 - 92) = 46.26885 eV 2 --> 2 A + e( 93 - 93) = 46.34857 eV 1 --> A + e( 94 - 94) = 46.44760 eV 1 --> A + e( 95 - 95) = 46.61966 eV 1 --> A + e( 96 - 96) = 46.66483 eV 1 --> A + e( 97 - 97) = 46.84732 eV 1 --> A + e( 98 - 98) = 47.01893 eV 1 --> A + e( 99 -100) = 47.05997 eV 2 --> 2 A + e(101 -101) = 52.34420 eV 1 --> A + e(102 -102) = 52.55370 eV 1 --> A + e(103 -104) = 52.77497 eV 2 --> 2 A + e(105 -105) = 53.22739 eV 1 --> A + e(106 -107) = 53.37071 eV 2 --> 2 A + e(108 -108) = 53.40903 eV 1 --> A + e(109 -110) = 54.79848 eV 2 --> 2 A + e(111 -111) = 54.80004 eV 1 --> A + e(112 -112) = 54.98261 eV 1 --> A + e(113 -113) = 55.12530 eV 1 --> A + e(114 -114) = 55.13604 eV 1 --> A + e(115 -116) = 55.22229 eV 2 --> 2 A + e(117 -118) = 56.04764 eV 2 --> 2 A + e(119 -119) = 56.71412 eV 1 --> A + e(120 -120) = 57.08974 eV 1 --> A + e(121 -121) = 57.16258 eV 1 --> A + e(122 -123) = 57.56828 eV 2 --> 2 A + e(124 -124) = 57.62230 eV 1 --> A + e(125 -125) = 58.08568 eV 1 --> A + e(126 -126) = 58.08853 eV 1 --> A + e(127 -128) = 58.28552 eV 2 --> 2 A + e(129 -129) = 59.05375 eV 1 --> A + e(130 -130) = 59.10464 eV 1 --> A + e(131 -132) = 59.36323 eV 2 --> 2 A + e(133 -133) = 64.65618 eV 1 --> A + e(134 -135) = 64.99779 eV 2 --> 2 A + e(136 -137) = 65.29948 eV 2 --> 2 A + e(138 -138) = 65.68428 eV 1 --> A + e(139 -139) = 65.86627 eV 1 --> A + e(140 -140) = 65.88151 eV 1 --> A + e(141 -141) = 65.98132 eV 1 --> A + e(142 -143) = 66.24804 eV 2 --> 2 A + e(144 -144) = 66.41400 eV 1 --> A + e(145 -146) = 67.14033 eV 2 --> 2 A + e(147 -147) = 67.56346 eV 1 --> A + e(148 -148) = 67.79933 eV 1 --> A + e(149 -149) = 68.45501 eV 1 --> A + e(150 -151) = 68.46632 eV 2 --> 2 A + e(152 -153) = 68.88902 eV 2 --> 2 A + e(154 -154) = 68.99311 eV 1 --> A + e(155 -155) = 69.01689 eV 1 --> A + e(156 -156) = 69.43930 eV 1 --> A + e(157 -157) = 70.72329 eV 1 --> A + e(158 -159) = 71.12988 eV 2 --> 2 A + e(160 -160) = 71.18092 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.48333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.34321 eV 1 --> A + e( 2 - 3) = -5.34219 eV 2 --> 2 A + e( 4 - 4) = -5.04620 eV 1 --> A + e( 5 - 5) = -1.44709 eV 1 --> A + e( 6 - 6) = -1.21291 eV 1 --> A + e( 7 - 8) = -0.96280 eV 2 --> 2 A + e( 9 - 10) = 2.83647 eV 2 --> 2 A + e( 11 - 11) = 2.95661 eV 1 --> A + e( 12 - 12) = 3.16799 eV 1 --> A + e( 13 - 13) = 4.45088 eV 1 --> A + e( 14 - 15) = 4.50464 eV 2 --> 2 A + e( 16 - 16) = 4.65132 eV 1 --> A + e( 17 - 17) = 6.55682 eV 1 --> A + e( 18 - 18) = 6.87241 eV 1 --> A + e( 19 - 20) = 6.98221 eV 2 --> 2 A + e( 21 - 21) = 7.60441 eV 1 --> A + e( 22 - 23) = 7.69506 eV 2 --> 2 A + e( 24 - 24) = 7.86651 eV 1 --> A + e( 25 - 26) = 8.06103 eV 2 --> 2 A + e( 27 - 27) = 8.07632 eV 1 --> A + e( 28 - 28) = 8.16059 eV 1 --> A + e( 29 - 29) = 10.34767 eV 1 --> A + e( 30 - 31) = 10.44126 eV 2 --> 2 A + e( 32 - 32) = 10.75219 eV 1 --> A + e( 33 - 34) = 19.76964 eV 2 --> 2 A + e( 35 - 35) = 20.21914 eV 1 --> A + e( 36 - 36) = 20.27808 eV 1 --> A + e( 37 - 37) = 21.44975 eV 1 --> A + e( 38 - 39) = 21.93709 eV 2 --> 2 A + e( 40 - 40) = 21.94816 eV 1 --> A + e( 41 - 41) = 23.16995 eV 1 --> A + e( 42 - 42) = 23.45857 eV 1 --> A + e( 43 - 44) = 23.64928 eV 2 --> 2 A + e( 45 - 45) = 23.88404 eV 1 --> A + e( 46 - 47) = 24.21652 eV 2 --> 2 A + e( 48 - 48) = 24.49153 eV 1 --> A + e( 49 - 49) = 24.75445 eV 1 --> A + e( 50 - 51) = 24.97497 eV 2 --> 2 A + e( 52 - 53) = 25.05313 eV 2 --> 2 A + e( 54 - 54) = 25.16030 eV 1 --> A + e( 55 - 55) = 25.28981 eV 1 --> A + e( 56 - 56) = 25.56472 eV 1 --> A + e( 57 - 57) = 26.34423 eV 1 --> A + e( 58 - 59) = 26.42612 eV 2 --> 2 A + e( 60 - 60) = 26.83571 eV 1 --> A + e( 61 - 62) = 27.86759 eV 2 --> 2 A + e( 63 - 63) = 27.90738 eV 1 --> A + e( 64 - 64) = 28.10259 eV 1 --> A + e( 65 - 65) = 31.28575 eV 1 --> A + e( 66 - 66) = 31.65704 eV 1 --> A + e( 67 - 68) = 31.69360 eV 2 --> 2 A + e( 69 - 69) = 34.06349 eV 1 --> A + e( 70 - 71) = 34.12170 eV 2 --> 2 A + e( 72 - 72) = 34.28430 eV 1 --> A + e( 73 - 73) = 34.87552 eV 1 --> A + e( 74 - 74) = 34.94149 eV 1 --> A + e( 75 - 76) = 35.06780 eV 2 --> 2 A + e( 77 - 77) = 36.24192 eV 1 --> A + e( 78 - 78) = 36.38021 eV 1 --> A + e( 79 - 80) = 36.38264 eV 2 --> 2 A + e( 81 - 81) = 38.73735 eV 1 --> A + e( 82 - 82) = 39.23543 eV 1 --> A + e( 83 - 84) = 39.47415 eV 2 --> 2 A + e( 85 - 85) = 39.61491 eV 1 --> A + e( 86 - 86) = 39.89079 eV 1 --> A + e( 87 - 88) = 40.22202 eV 2 --> 2 A + e( 89 - 90) = 46.11849 eV 2 --> 2 A + e( 91 - 92) = 46.22636 eV 2 --> 2 A + e( 93 - 93) = 46.35160 eV 1 --> A + e( 94 - 94) = 46.48264 eV 1 --> A + e( 95 - 95) = 46.59217 eV 1 --> A + e( 96 - 96) = 46.64106 eV 1 --> A + e( 97 - 97) = 46.88556 eV 1 --> A + e( 98 - 98) = 47.11304 eV 1 --> A + e( 99 -100) = 47.17245 eV 2 --> 2 A + e(101 -101) = 52.25747 eV 1 --> A + e(102 -102) = 52.53965 eV 1 --> A + e(103 -104) = 52.83764 eV 2 --> 2 A + e(105 -105) = 53.20123 eV 1 --> A + e(106 -107) = 53.37552 eV 2 --> 2 A + e(108 -108) = 53.43113 eV 1 --> A + e(109 -110) = 54.76435 eV 2 --> 2 A + e(111 -111) = 54.77138 eV 1 --> A + e(112 -112) = 54.93149 eV 1 --> A + e(113 -113) = 55.13173 eV 1 --> A + e(114 -114) = 55.20244 eV 1 --> A + e(115 -116) = 55.24306 eV 2 --> 2 A + e(117 -118) = 55.91832 eV 2 --> 2 A + e(119 -119) = 56.79540 eV 1 --> A + e(120 -120) = 56.96728 eV 1 --> A + e(121 -121) = 57.39684 eV 1 --> A + e(122 -123) = 57.60415 eV 2 --> 2 A + e(124 -124) = 57.67582 eV 1 --> A + e(125 -125) = 58.05371 eV 1 --> A + e(126 -126) = 58.05574 eV 1 --> A + e(127 -128) = 58.31349 eV 2 --> 2 A + e(129 -129) = 58.99094 eV 1 --> A + e(130 -130) = 59.06705 eV 1 --> A + e(131 -132) = 59.41239 eV 2 --> 2 A + e(133 -133) = 64.51687 eV 1 --> A + e(134 -135) = 64.97206 eV 2 --> 2 A + e(136 -137) = 65.19282 eV 2 --> 2 A + e(138 -138) = 65.76902 eV 1 --> A + e(139 -139) = 65.88187 eV 1 --> A + e(140 -140) = 65.94704 eV 1 --> A + e(141 -141) = 66.10552 eV 1 --> A + e(142 -143) = 66.24362 eV 2 --> 2 A + e(144 -144) = 66.45859 eV 1 --> A + e(145 -146) = 67.07650 eV 2 --> 2 A + e(147 -147) = 67.61909 eV 1 --> A + e(148 -148) = 67.94464 eV 1 --> A + e(149 -149) = 68.40962 eV 1 --> A + e(150 -151) = 68.42252 eV 2 --> 2 A + e(152 -153) = 68.84238 eV 2 --> 2 A + e(154 -154) = 68.98410 eV 1 --> A + e(155 -155) = 69.14711 eV 1 --> A + e(156 -156) = 69.56871 eV 1 --> A + e(157 -157) = 70.60787 eV 1 --> A + e(158 -159) = 71.16233 eV 2 --> 2 A + e(160 -160) = 71.22762 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27083, 0.47917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.35931 eV 1 --> A + e( 2 - 3) = -5.35805 eV 2 --> 2 A + e( 4 - 4) = -4.98806 eV 1 --> A + e( 5 - 5) = -1.52204 eV 1 --> A + e( 6 - 6) = -1.22794 eV 1 --> A + e( 7 - 8) = -0.91693 eV 2 --> 2 A + e( 9 - 10) = 2.79683 eV 2 --> 2 A + e( 11 - 11) = 2.95446 eV 1 --> A + e( 12 - 12) = 3.22022 eV 1 --> A + e( 13 - 13) = 4.43798 eV 1 --> A + e( 14 - 15) = 4.51399 eV 2 --> 2 A + e( 16 - 16) = 4.69017 eV 1 --> A + e( 17 - 17) = 6.47989 eV 1 --> A + e( 18 - 18) = 6.87275 eV 1 --> A + e( 19 - 20) = 6.99979 eV 2 --> 2 A + e( 21 - 21) = 7.53558 eV 1 --> A + e( 22 - 23) = 7.64298 eV 2 --> 2 A + e( 24 - 24) = 7.86318 eV 1 --> A + e( 25 - 26) = 8.11585 eV 2 --> 2 A + e( 27 - 27) = 8.11905 eV 1 --> A + e( 28 - 28) = 8.22109 eV 1 --> A + e( 29 - 29) = 10.30817 eV 1 --> A + e( 30 - 31) = 10.42435 eV 2 --> 2 A + e( 32 - 32) = 10.81220 eV 1 --> A + e( 33 - 34) = 19.71213 eV 2 --> 2 A + e( 35 - 35) = 20.27444 eV 1 --> A + e( 36 - 36) = 20.34590 eV 1 --> A + e( 37 - 37) = 21.36294 eV 1 --> A + e( 38 - 39) = 21.96929 eV 2 --> 2 A + e( 40 - 40) = 21.98259 eV 1 --> A + e( 41 - 41) = 23.09456 eV 1 --> A + e( 42 - 42) = 23.44843 eV 1 --> A + e( 43 - 44) = 23.68971 eV 2 --> 2 A + e( 45 - 45) = 23.80276 eV 1 --> A + e( 46 - 47) = 24.21220 eV 2 --> 2 A + e( 48 - 48) = 24.55852 eV 1 --> A + e( 49 - 49) = 24.68794 eV 1 --> A + e( 50 - 51) = 24.94549 eV 2 --> 2 A + e( 52 - 53) = 25.03980 eV 2 --> 2 A + e( 54 - 54) = 25.15732 eV 1 --> A + e( 55 - 55) = 25.35692 eV 1 --> A + e( 56 - 56) = 25.65767 eV 1 --> A + e( 57 - 57) = 26.30549 eV 1 --> A + e( 58 - 59) = 26.41241 eV 2 --> 2 A + e( 60 - 60) = 26.91686 eV 1 --> A + e( 61 - 62) = 27.83903 eV 2 --> 2 A + e( 63 - 63) = 27.89299 eV 1 --> A + e( 64 - 64) = 28.11811 eV 1 --> A + e( 65 - 65) = 31.21936 eV 1 --> A + e( 66 - 66) = 31.69927 eV 1 --> A + e( 67 - 68) = 31.72835 eV 2 --> 2 A + e( 69 - 69) = 34.04114 eV 1 --> A + e( 70 - 71) = 34.11587 eV 2 --> 2 A + e( 72 - 72) = 34.31763 eV 1 --> A + e( 73 - 73) = 34.84764 eV 1 --> A + e( 74 - 74) = 34.92322 eV 1 --> A + e( 75 - 76) = 35.08440 eV 2 --> 2 A + e( 77 - 77) = 36.21028 eV 1 --> A + e( 78 - 78) = 36.38476 eV 1 --> A + e( 79 - 80) = 36.38789 eV 2 --> 2 A + e( 81 - 81) = 38.62465 eV 1 --> A + e( 82 - 82) = 39.24254 eV 1 --> A + e( 83 - 83) = 39.52735 eV 1 --> A + e( 84 - 85) = 39.54297 eV 2 --> 2 A + e( 86 - 86) = 39.87246 eV 1 --> A + e( 87 - 88) = 40.28425 eV 2 --> 2 A + e( 89 - 90) = 45.96916 eV 2 --> 2 A + e( 91 - 92) = 46.18677 eV 2 --> 2 A + e( 93 - 93) = 46.35612 eV 1 --> A + e( 94 - 94) = 46.51525 eV 1 --> A + e( 95 - 95) = 46.56513 eV 1 --> A + e( 96 - 96) = 46.61834 eV 1 --> A + e( 97 - 97) = 46.91928 eV 1 --> A + e( 98 - 98) = 47.20812 eV 1 --> A + e( 99 -100) = 47.28525 eV 2 --> 2 A + e(101 -101) = 52.17069 eV 1 --> A + e(102 -102) = 52.52635 eV 1 --> A + e(103 -104) = 52.90217 eV 2 --> 2 A + e(105 -105) = 53.18145 eV 1 --> A + e(106 -107) = 53.37755 eV 2 --> 2 A + e(108 -108) = 53.45252 eV 1 --> A + e(109 -110) = 54.72293 eV 2 --> 2 A + e(111 -111) = 54.74357 eV 1 --> A + e(112 -112) = 54.88129 eV 1 --> A + e(113 -113) = 55.12687 eV 1 --> A + e(114 -115) = 55.26182 eV 2 --> 2 A + e(116 -116) = 55.27398 eV 1 --> A + e(117 -118) = 55.79830 eV 2 --> 2 A + e(119 -119) = 56.84722 eV 1 --> A + e(120 -120) = 56.87853 eV 1 --> A + e(121 -121) = 57.63275 eV 1 --> A + e(122 -123) = 57.63965 eV 2 --> 2 A + e(124 -124) = 57.72959 eV 1 --> A + e(125 -125) = 58.01947 eV 1 --> A + e(126 -126) = 58.02347 eV 1 --> A + e(127 -128) = 58.33763 eV 2 --> 2 A + e(129 -129) = 58.92667 eV 1 --> A + e(130 -130) = 59.03021 eV 1 --> A + e(131 -132) = 59.46261 eV 2 --> 2 A + e(133 -133) = 64.37861 eV 1 --> A + e(134 -135) = 64.94744 eV 2 --> 2 A + e(136 -137) = 65.08480 eV 2 --> 2 A + e(138 -138) = 65.65685 eV 1 --> A + e(139 -139) = 66.02552 eV 1 --> A + e(140 -140) = 66.07630 eV 1 --> A + e(141 -142) = 66.22786 eV 2 --> 2 A + e(143 -143) = 66.22978 eV 1 --> A + e(144 -144) = 66.49503 eV 1 --> A + e(145 -146) = 67.02453 eV 2 --> 2 A + e(147 -147) = 67.67430 eV 1 --> A + e(148 -148) = 68.09017 eV 1 --> A + e(149 -149) = 68.36580 eV 1 --> A + e(150 -151) = 68.37899 eV 2 --> 2 A + e(152 -153) = 68.79852 eV 2 --> 2 A + e(154 -154) = 68.98089 eV 1 --> A + e(155 -155) = 69.27224 eV 1 --> A + e(156 -156) = 69.69598 eV 1 --> A + e(157 -157) = 70.49068 eV 1 --> A + e(158 -159) = 71.19431 eV 2 --> 2 A + e(160 -160) = 71.27438 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.47500, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.37464 eV 1 --> A + e( 2 - 3) = -5.37315 eV 2 --> 2 A + e( 4 - 4) = -4.92951 eV 1 --> A + e( 5 - 5) = -1.59753 eV 1 --> A + e( 6 - 6) = -1.24239 eV 1 --> A + e( 7 - 8) = -0.87085 eV 2 --> 2 A + e( 9 - 10) = 2.75502 eV 2 --> 2 A + e( 11 - 11) = 2.95222 eV 1 --> A + e( 12 - 12) = 3.27327 eV 1 --> A + e( 13 - 13) = 4.42570 eV 1 --> A + e( 14 - 15) = 4.52650 eV 2 --> 2 A + e( 16 - 16) = 4.73031 eV 1 --> A + e( 17 - 17) = 6.40324 eV 1 --> A + e( 18 - 18) = 6.87318 eV 1 --> A + e( 19 - 20) = 7.01422 eV 2 --> 2 A + e( 21 - 21) = 7.46741 eV 1 --> A + e( 22 - 23) = 7.59161 eV 2 --> 2 A + e( 24 - 24) = 7.86001 eV 1 --> A + e( 25 - 25) = 8.16232 eV 1 --> A + e( 26 - 27) = 8.17349 eV 2 --> 2 A + e( 28 - 28) = 8.28089 eV 1 --> A + e( 29 - 29) = 10.26838 eV 1 --> A + e( 30 - 31) = 10.40678 eV 2 --> 2 A + e( 32 - 32) = 10.87089 eV 1 --> A + e( 33 - 34) = 19.65624 eV 2 --> 2 A + e( 35 - 35) = 20.33005 eV 1 --> A + e( 36 - 36) = 20.41413 eV 1 --> A + e( 37 - 37) = 21.27838 eV 1 --> A + e( 38 - 39) = 22.00224 eV 2 --> 2 A + e( 40 - 40) = 22.01698 eV 1 --> A + e( 41 - 41) = 23.02187 eV 1 --> A + e( 42 - 42) = 23.43598 eV 1 --> A + e( 43 - 43) = 23.72145 eV 1 --> A + e( 44 - 45) = 23.73074 eV 2 --> 2 A + e( 46 - 47) = 24.20591 eV 2 --> 2 A + e( 48 - 48) = 24.62226 eV 1 --> A + e( 49 - 49) = 24.62563 eV 1 --> A + e( 50 - 51) = 24.91351 eV 2 --> 2 A + e( 52 - 53) = 25.03034 eV 2 --> 2 A + e( 54 - 54) = 25.15655 eV 1 --> A + e( 55 - 55) = 25.42456 eV 1 --> A + e( 56 - 56) = 25.74948 eV 1 --> A + e( 57 - 57) = 26.26735 eV 1 --> A + e( 58 - 59) = 26.40272 eV 2 --> 2 A + e( 60 - 60) = 26.99695 eV 1 --> A + e( 61 - 62) = 27.80835 eV 2 --> 2 A + e( 63 - 63) = 27.87965 eV 1 --> A + e( 64 - 64) = 28.12612 eV 1 --> A + e( 65 - 65) = 31.15421 eV 1 --> A + e( 66 - 66) = 31.74761 eV 1 --> A + e( 67 - 68) = 31.76437 eV 2 --> 2 A + e( 69 - 69) = 34.01837 eV 1 --> A + e( 70 - 71) = 34.11039 eV 2 --> 2 A + e( 72 - 72) = 34.35259 eV 1 --> A + e( 73 - 73) = 34.82099 eV 1 --> A + e( 74 - 74) = 34.90249 eV 1 --> A + e( 75 - 76) = 35.10083 eV 2 --> 2 A + e( 77 - 77) = 36.17794 eV 1 --> A + e( 78 - 78) = 36.38930 eV 1 --> A + e( 79 - 80) = 36.39446 eV 2 --> 2 A + e( 81 - 81) = 38.51595 eV 1 --> A + e( 82 - 82) = 39.24988 eV 1 --> A + e( 83 - 83) = 39.44272 eV 1 --> A + e( 84 - 85) = 39.61413 eV 2 --> 2 A + e( 86 - 86) = 39.85460 eV 1 --> A + e( 87 - 88) = 40.34773 eV 2 --> 2 A + e( 89 - 90) = 45.82117 eV 2 --> 2 A + e( 91 - 92) = 46.14405 eV 2 --> 2 A + e( 93 - 93) = 46.36016 eV 1 --> A + e( 94 - 94) = 46.53941 eV 1 --> A + e( 95 - 95) = 46.54768 eV 1 --> A + e( 96 - 96) = 46.59666 eV 1 --> A + e( 97 - 97) = 46.94827 eV 1 --> A + e( 98 - 98) = 47.30418 eV 1 --> A + e( 99 -100) = 47.39836 eV 2 --> 2 A + e(101 -101) = 52.08348 eV 1 --> A + e(102 -102) = 52.51426 eV 1 --> A + e(103 -104) = 52.96835 eV 2 --> 2 A + e(105 -105) = 53.16802 eV 1 --> A + e(106 -107) = 53.37855 eV 2 --> 2 A + e(108 -108) = 53.47391 eV 1 --> A + e(109 -110) = 54.67595 eV 2 --> 2 A + e(111 -111) = 54.71490 eV 1 --> A + e(112 -112) = 54.83308 eV 1 --> A + e(113 -113) = 55.12094 eV 1 --> A + e(114 -115) = 55.27920 eV 2 --> 2 A + e(116 -116) = 55.34575 eV 1 --> A + e(117 -118) = 55.68981 eV 2 --> 2 A + e(119 -119) = 56.72937 eV 1 --> A + e(120 -120) = 56.96264 eV 1 --> A + e(121 -122) = 57.67639 eV 2 --> 2 A + e(123 -123) = 57.78335 eV 1 --> A + e(124 -124) = 57.87000 eV 1 --> A + e(125 -125) = 57.98790 eV 1 --> A + e(126 -126) = 57.98991 eV 1 --> A + e(127 -128) = 58.36209 eV 2 --> 2 A + e(129 -129) = 58.86032 eV 1 --> A + e(130 -130) = 58.99423 eV 1 --> A + e(131 -132) = 59.51223 eV 2 --> 2 A + e(133 -133) = 64.24180 eV 1 --> A + e(134 -135) = 64.92393 eV 2 --> 2 A + e(136 -137) = 64.97587 eV 2 --> 2 A + e(138 -138) = 65.54658 eV 1 --> A + e(139 -139) = 66.10265 eV 1 --> A + e(140 -141) = 66.19983 eV 2 --> 2 A + e(142 -142) = 66.26963 eV 1 --> A + e(143 -143) = 66.35318 eV 1 --> A + e(144 -144) = 66.52258 eV 1 --> A + e(145 -146) = 66.98906 eV 2 --> 2 A + e(147 -147) = 67.72928 eV 1 --> A + e(148 -148) = 68.23703 eV 1 --> A + e(149 -149) = 68.32304 eV 1 --> A + e(150 -151) = 68.33707 eV 2 --> 2 A + e(152 -153) = 68.75775 eV 2 --> 2 A + e(154 -154) = 68.98290 eV 1 --> A + e(155 -155) = 69.39379 eV 1 --> A + e(156 -156) = 69.82175 eV 1 --> A + e(157 -157) = 70.37267 eV 1 --> A + e(158 -159) = 71.22689 eV 2 --> 2 A + e(160 -160) = 71.32154 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27917, 0.47083, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.38936 eV 1 --> A + e( 2 - 3) = -5.38764 eV 2 --> 2 A + e( 4 - 4) = -4.87029 eV 1 --> A + e( 5 - 5) = -1.67308 eV 1 --> A + e( 6 - 6) = -1.25624 eV 1 --> A + e( 7 - 8) = -0.82493 eV 2 --> 2 A + e( 9 - 10) = 2.71130 eV 2 --> 2 A + e( 11 - 11) = 2.94991 eV 1 --> A + e( 12 - 12) = 3.32685 eV 1 --> A + e( 13 - 13) = 4.41392 eV 1 --> A + e( 14 - 15) = 4.54179 eV 2 --> 2 A + e( 16 - 16) = 4.77146 eV 1 --> A + e( 17 - 17) = 6.32723 eV 1 --> A + e( 18 - 18) = 6.87348 eV 1 --> A + e( 19 - 20) = 7.02579 eV 2 --> 2 A + e( 21 - 21) = 7.39961 eV 1 --> A + e( 22 - 23) = 7.54084 eV 2 --> 2 A + e( 24 - 24) = 7.85691 eV 1 --> A + e( 25 - 25) = 8.20579 eV 1 --> A + e( 26 - 27) = 8.23334 eV 2 --> 2 A + e( 28 - 28) = 8.33937 eV 1 --> A + e( 29 - 29) = 10.22831 eV 1 --> A + e( 30 - 31) = 10.38845 eV 2 --> 2 A + e( 32 - 32) = 10.92810 eV 1 --> A + e( 33 - 34) = 19.60148 eV 2 --> 2 A + e( 35 - 35) = 20.38691 eV 1 --> A + e( 36 - 36) = 20.48216 eV 1 --> A + e( 37 - 37) = 21.19601 eV 1 --> A + e( 38 - 39) = 22.03555 eV 2 --> 2 A + e( 40 - 40) = 22.05147 eV 1 --> A + e( 41 - 41) = 22.95111 eV 1 --> A + e( 42 - 42) = 23.42286 eV 1 --> A + e( 43 - 43) = 23.64037 eV 1 --> A + e( 44 - 45) = 23.77154 eV 2 --> 2 A + e( 46 - 47) = 24.19743 eV 2 --> 2 A + e( 48 - 48) = 24.55681 eV 1 --> A + e( 49 - 49) = 24.69173 eV 1 --> A + e( 50 - 51) = 24.88099 eV 2 --> 2 A + e( 52 - 53) = 25.02195 eV 2 --> 2 A + e( 54 - 54) = 25.15738 eV 1 --> A + e( 55 - 55) = 25.49302 eV 1 --> A + e( 56 - 56) = 25.83988 eV 1 --> A + e( 57 - 57) = 26.22962 eV 1 --> A + e( 58 - 59) = 26.39572 eV 2 --> 2 A + e( 60 - 60) = 27.07552 eV 1 --> A + e( 61 - 62) = 27.77605 eV 2 --> 2 A + e( 63 - 63) = 27.86642 eV 1 --> A + e( 64 - 64) = 28.12695 eV 1 --> A + e( 65 - 65) = 31.09040 eV 1 --> A + e( 66 - 67) = 31.80054 eV 2 --> 2 A + e( 68 - 68) = 31.80211 eV 1 --> A + e( 69 - 69) = 33.99514 eV 1 --> A + e( 70 - 71) = 34.10514 eV 2 --> 2 A + e( 72 - 72) = 34.38786 eV 1 --> A + e( 73 - 73) = 34.79523 eV 1 --> A + e( 74 - 74) = 34.87980 eV 1 --> A + e( 75 - 76) = 35.11660 eV 2 --> 2 A + e( 77 - 77) = 36.14465 eV 1 --> A + e( 78 - 78) = 36.39307 eV 1 --> A + e( 79 - 80) = 36.40067 eV 2 --> 2 A + e( 81 - 81) = 38.41068 eV 1 --> A + e( 82 - 82) = 39.25876 eV 1 --> A + e( 83 - 83) = 39.36034 eV 1 --> A + e( 84 - 85) = 39.68698 eV 2 --> 2 A + e( 86 - 86) = 39.83768 eV 1 --> A + e( 87 - 88) = 40.41166 eV 2 --> 2 A + e( 89 - 90) = 45.67449 eV 2 --> 2 A + e( 91 - 92) = 46.09815 eV 2 --> 2 A + e( 93 - 93) = 46.36477 eV 1 --> A + e( 94 - 94) = 46.51463 eV 1 --> A + e( 95 - 95) = 46.57600 eV 1 --> A + e( 96 - 96) = 46.57926 eV 1 --> A + e( 97 - 97) = 46.97327 eV 1 --> A + e( 98 - 98) = 47.40117 eV 1 --> A + e( 99 -100) = 47.51157 eV 2 --> 2 A + e(101 -101) = 51.99592 eV 1 --> A + e(102 -102) = 52.50314 eV 1 --> A + e(103 -104) = 53.03557 eV 2 --> 2 A + e(105 -105) = 53.16125 eV 1 --> A + e(106 -107) = 53.37791 eV 2 --> 2 A + e(108 -108) = 53.49499 eV 1 --> A + e(109 -110) = 54.61933 eV 2 --> 2 A + e(111 -111) = 54.68982 eV 1 --> A + e(112 -112) = 54.78649 eV 1 --> A + e(113 -113) = 55.11394 eV 1 --> A + e(114 -115) = 55.29515 eV 2 --> 2 A + e(116 -116) = 55.41524 eV 1 --> A + e(117 -118) = 55.59473 eV 2 --> 2 A + e(119 -119) = 56.61352 eV 1 --> A + e(120 -120) = 57.04761 eV 1 --> A + e(121 -122) = 57.71347 eV 2 --> 2 A + e(123 -123) = 57.83687 eV 1 --> A + e(124 -124) = 57.95719 eV 1 --> A + e(125 -125) = 57.95880 eV 1 --> A + e(126 -126) = 58.10838 eV 1 --> A + e(127 -128) = 58.38492 eV 2 --> 2 A + e(129 -129) = 58.79229 eV 1 --> A + e(130 -130) = 58.95919 eV 1 --> A + e(131 -132) = 59.56173 eV 2 --> 2 A + e(133 -133) = 64.10658 eV 1 --> A + e(134 -135) = 64.86595 eV 2 --> 2 A + e(136 -137) = 64.90151 eV 2 --> 2 A + e(138 -138) = 65.43797 eV 1 --> A + e(139 -140) = 66.15907 eV 2 --> 2 A + e(141 -141) = 66.17771 eV 1 --> A + e(142 -142) = 66.46044 eV 1 --> A + e(143 -143) = 66.47472 eV 1 --> A + e(144 -144) = 66.54128 eV 1 --> A + e(145 -146) = 66.96990 eV 2 --> 2 A + e(147 -147) = 67.78306 eV 1 --> A + e(148 -148) = 68.28272 eV 1 --> A + e(149 -150) = 68.29618 eV 2 --> 2 A + e(151 -151) = 68.38226 eV 1 --> A + e(152 -153) = 68.71963 eV 2 --> 2 A + e(154 -154) = 68.99163 eV 1 --> A + e(155 -155) = 69.51083 eV 1 --> A + e(156 -156) = 69.94599 eV 1 --> A + e(157 -157) = 70.25581 eV 1 --> A + e(158 -159) = 71.25936 eV 2 --> 2 A + e(160 -160) = 71.36868 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.46667, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.40345 eV 1 --> A + e( 2 - 3) = -5.40146 eV 2 --> 2 A + e( 4 - 4) = -4.81052 eV 1 --> A + e( 5 - 5) = -1.74868 eV 1 --> A + e( 6 - 6) = -1.26970 eV 1 --> A + e( 7 - 8) = -0.77924 eV 2 --> 2 A + e( 9 - 10) = 2.66605 eV 2 --> 2 A + e( 11 - 11) = 2.94738 eV 1 --> A + e( 12 - 12) = 3.38095 eV 1 --> A + e( 13 - 13) = 4.40255 eV 1 --> A + e( 14 - 15) = 4.55948 eV 2 --> 2 A + e( 16 - 16) = 4.81358 eV 1 --> A + e( 17 - 17) = 6.25163 eV 1 --> A + e( 18 - 18) = 6.87365 eV 1 --> A + e( 19 - 20) = 7.03479 eV 2 --> 2 A + e( 21 - 21) = 7.33208 eV 1 --> A + e( 22 - 23) = 7.49074 eV 2 --> 2 A + e( 24 - 24) = 7.85389 eV 1 --> A + e( 25 - 25) = 8.24944 eV 1 --> A + e( 26 - 27) = 8.29497 eV 2 --> 2 A + e( 28 - 28) = 8.39654 eV 1 --> A + e( 29 - 29) = 10.18791 eV 1 --> A + e( 30 - 31) = 10.36936 eV 2 --> 2 A + e( 32 - 32) = 10.98375 eV 1 --> A + e( 33 - 34) = 19.54800 eV 2 --> 2 A + e( 35 - 35) = 20.44447 eV 1 --> A + e( 36 - 36) = 20.54992 eV 1 --> A + e( 37 - 37) = 21.11551 eV 1 --> A + e( 38 - 39) = 22.06917 eV 2 --> 2 A + e( 40 - 40) = 22.08604 eV 1 --> A + e( 41 - 41) = 22.88238 eV 1 --> A + e( 42 - 42) = 23.40831 eV 1 --> A + e( 43 - 43) = 23.55953 eV 1 --> A + e( 44 - 45) = 23.81238 eV 2 --> 2 A + e( 46 - 47) = 24.18682 eV 2 --> 2 A + e( 48 - 48) = 24.49167 eV 1 --> A + e( 49 - 49) = 24.75665 eV 1 --> A + e( 50 - 51) = 24.84950 eV 2 --> 2 A + e( 52 - 53) = 25.01277 eV 2 --> 2 A + e( 54 - 54) = 25.15964 eV 1 --> A + e( 55 - 55) = 25.56159 eV 1 --> A + e( 56 - 56) = 25.92872 eV 1 --> A + e( 57 - 57) = 26.19228 eV 1 --> A + e( 58 - 59) = 26.39145 eV 2 --> 2 A + e( 60 - 60) = 27.15511 eV 1 --> A + e( 61 - 62) = 27.74228 eV 2 --> 2 A + e( 63 - 63) = 27.85173 eV 1 --> A + e( 64 - 64) = 28.12101 eV 1 --> A + e( 65 - 65) = 31.02789 eV 1 --> A + e( 66 - 67) = 31.83664 eV 2 --> 2 A + e( 68 - 68) = 31.86229 eV 1 --> A + e( 69 - 69) = 33.97147 eV 1 --> A + e( 70 - 71) = 34.09938 eV 2 --> 2 A + e( 72 - 72) = 34.42334 eV 1 --> A + e( 73 - 73) = 34.77039 eV 1 --> A + e( 74 - 74) = 34.85482 eV 1 --> A + e( 75 - 76) = 35.13201 eV 2 --> 2 A + e( 77 - 77) = 36.11048 eV 1 --> A + e( 78 - 78) = 36.39810 eV 1 --> A + e( 79 - 80) = 36.40652 eV 2 --> 2 A + e( 81 - 81) = 38.30899 eV 1 --> A + e( 82 - 82) = 39.26832 eV 1 --> A + e( 83 - 83) = 39.27869 eV 1 --> A + e( 84 - 85) = 39.76141 eV 2 --> 2 A + e( 86 - 86) = 39.82161 eV 1 --> A + e( 87 - 88) = 40.47591 eV 2 --> 2 A + e( 89 - 90) = 45.52922 eV 2 --> 2 A + e( 91 - 92) = 46.04943 eV 2 --> 2 A + e( 93 - 93) = 46.37001 eV 1 --> A + e( 94 - 94) = 46.49080 eV 1 --> A + e( 95 - 95) = 46.55635 eV 1 --> A + e( 96 - 96) = 46.60960 eV 1 --> A + e( 97 - 97) = 46.99385 eV 1 --> A + e( 98 - 98) = 47.49908 eV 1 --> A + e( 99 -100) = 47.62475 eV 2 --> 2 A + e(101 -101) = 51.90793 eV 1 --> A + e(102 -102) = 52.49279 eV 1 --> A + e(103 -104) = 53.10333 eV 2 --> 2 A + e(105 -105) = 53.16097 eV 1 --> A + e(106 -107) = 53.37583 eV 2 --> 2 A + e(108 -108) = 53.51570 eV 1 --> A + e(109 -110) = 54.55184 eV 2 --> 2 A + e(111 -111) = 54.66639 eV 1 --> A + e(112 -112) = 54.74120 eV 1 --> A + e(113 -113) = 55.10571 eV 1 --> A + e(114 -115) = 55.30999 eV 2 --> 2 A + e(116 -116) = 55.48236 eV 1 --> A + e(117 -118) = 55.51485 eV 2 --> 2 A + e(119 -119) = 56.49983 eV 1 --> A + e(120 -120) = 57.13328 eV 1 --> A + e(121 -122) = 57.75078 eV 2 --> 2 A + e(123 -123) = 57.89137 eV 1 --> A + e(124 -124) = 57.92737 eV 1 --> A + e(125 -125) = 57.92837 eV 1 --> A + e(126 -126) = 58.34771 eV 1 --> A + e(127 -128) = 58.40678 eV 2 --> 2 A + e(129 -129) = 58.72297 eV 1 --> A + e(130 -130) = 58.92443 eV 1 --> A + e(131 -132) = 59.61094 eV 2 --> 2 A + e(133 -133) = 63.97308 eV 1 --> A + e(134 -135) = 64.75515 eV 2 --> 2 A + e(136 -137) = 64.88002 eV 2 --> 2 A + e(138 -138) = 65.33114 eV 1 --> A + e(139 -140) = 66.10719 eV 2 --> 2 A + e(141 -141) = 66.25017 eV 1 --> A + e(142 -142) = 66.55065 eV 1 --> A + e(143 -143) = 66.59342 eV 1 --> A + e(144 -144) = 66.64840 eV 1 --> A + e(145 -146) = 66.96571 eV 2 --> 2 A + e(147 -147) = 67.83546 eV 1 --> A + e(148 -148) = 68.24401 eV 1 --> A + e(149 -150) = 68.25633 eV 2 --> 2 A + e(151 -151) = 68.52398 eV 1 --> A + e(152 -153) = 68.68410 eV 2 --> 2 A + e(154 -154) = 69.00795 eV 1 --> A + e(155 -155) = 69.62327 eV 1 --> A + e(156 -156) = 70.06862 eV 1 --> A + e(157 -157) = 70.14257 eV 1 --> A + e(158 -159) = 71.29143 eV 2 --> 2 A + e(160 -160) = 71.41569 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.46250, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.41691 eV 1 --> A + e( 2 - 3) = -5.41472 eV 2 --> 2 A + e( 4 - 4) = -4.75023 eV 1 --> A + e( 5 - 5) = -1.82406 eV 1 --> A + e( 6 - 6) = -1.28238 eV 1 --> A + e( 7 - 8) = -0.73387 eV 2 --> 2 A + e( 9 - 10) = 2.61965 eV 2 --> 2 A + e( 11 - 11) = 2.94497 eV 1 --> A + e( 12 - 12) = 3.43568 eV 1 --> A + e( 13 - 13) = 4.39174 eV 1 --> A + e( 14 - 15) = 4.57908 eV 2 --> 2 A + e( 16 - 16) = 4.85639 eV 1 --> A + e( 17 - 17) = 6.17644 eV 1 --> A + e( 18 - 18) = 6.87373 eV 1 --> A + e( 19 - 20) = 7.04188 eV 2 --> 2 A + e( 21 - 21) = 7.26484 eV 1 --> A + e( 22 - 23) = 7.44108 eV 2 --> 2 A + e( 24 - 24) = 7.85095 eV 1 --> A + e( 25 - 25) = 8.29326 eV 1 --> A + e( 26 - 27) = 8.35783 eV 2 --> 2 A + e( 28 - 28) = 8.45206 eV 1 --> A + e( 29 - 29) = 10.14717 eV 1 --> A + e( 30 - 31) = 10.34943 eV 2 --> 2 A + e( 32 - 32) = 11.03774 eV 1 --> A + e( 33 - 34) = 19.49582 eV 2 --> 2 A + e( 35 - 35) = 20.50273 eV 1 --> A + e( 36 - 36) = 20.61730 eV 1 --> A + e( 37 - 37) = 21.03794 eV 1 --> A + e( 38 - 39) = 22.10287 eV 2 --> 2 A + e( 40 - 40) = 22.12065 eV 1 --> A + e( 41 - 41) = 22.81581 eV 1 --> A + e( 42 - 42) = 23.39238 eV 1 --> A + e( 43 - 43) = 23.47874 eV 1 --> A + e( 44 - 45) = 23.85266 eV 2 --> 2 A + e( 46 - 47) = 24.17414 eV 2 --> 2 A + e( 48 - 48) = 24.42691 eV 1 --> A + e( 49 - 50) = 24.81853 eV 2 --> 2 A + e( 51 - 51) = 24.82041 eV 1 --> A + e( 52 - 53) = 25.00388 eV 2 --> 2 A + e( 54 - 54) = 25.16329 eV 1 --> A + e( 55 - 55) = 25.63027 eV 1 --> A + e( 56 - 56) = 26.01578 eV 1 --> A + e( 57 - 57) = 26.15677 eV 1 --> A + e( 58 - 59) = 26.38964 eV 2 --> 2 A + e( 60 - 60) = 27.23018 eV 1 --> A + e( 61 - 62) = 27.70673 eV 2 --> 2 A + e( 63 - 63) = 27.83875 eV 1 --> A + e( 64 - 64) = 28.10750 eV 1 --> A + e( 65 - 65) = 30.96707 eV 1 --> A + e( 66 - 67) = 31.87219 eV 2 --> 2 A + e( 68 - 68) = 31.92663 eV 1 --> A + e( 69 - 69) = 33.94742 eV 1 --> A + e( 70 - 71) = 34.09457 eV 2 --> 2 A + e( 72 - 72) = 34.45901 eV 1 --> A + e( 73 - 73) = 34.74649 eV 1 --> A + e( 74 - 74) = 34.82749 eV 1 --> A + e( 75 - 76) = 35.14643 eV 2 --> 2 A + e( 77 - 77) = 36.07651 eV 1 --> A + e( 78 - 78) = 36.40027 eV 1 --> A + e( 79 - 80) = 36.41152 eV 2 --> 2 A + e( 81 - 81) = 38.21103 eV 1 --> A + e( 82 - 82) = 39.20125 eV 1 --> A + e( 83 - 83) = 39.27852 eV 1 --> A + e( 84 - 84) = 39.80612 eV 1 --> A + e( 85 - 86) = 39.83741 eV 2 --> 2 A + e( 87 - 88) = 40.54026 eV 2 --> 2 A + e( 89 - 90) = 45.38551 eV 2 --> 2 A + e( 91 - 92) = 45.99808 eV 2 --> 2 A + e( 93 - 93) = 46.37583 eV 1 --> A + e( 94 - 94) = 46.46793 eV 1 --> A + e( 95 - 95) = 46.53768 eV 1 --> A + e( 96 - 96) = 46.63930 eV 1 --> A + e( 97 - 97) = 47.01006 eV 1 --> A + e( 98 - 98) = 47.59786 eV 1 --> A + e( 99 -100) = 47.73778 eV 2 --> 2 A + e(101 -101) = 51.81949 eV 1 --> A + e(102 -102) = 52.48341 eV 1 --> A + e(103 -103) = 53.16710 eV 1 --> A + e(104 -105) = 53.17108 eV 2 --> 2 A + e(106 -107) = 53.37247 eV 2 --> 2 A + e(108 -108) = 53.53600 eV 1 --> A + e(109 -110) = 54.47220 eV 2 --> 2 A + e(111 -111) = 54.64478 eV 1 --> A + e(112 -112) = 54.69795 eV 1 --> A + e(113 -113) = 55.09532 eV 1 --> A + e(114 -115) = 55.32399 eV 2 --> 2 A + e(116 -117) = 55.44992 eV 2 --> 2 A + e(118 -118) = 55.54705 eV 1 --> A + e(119 -119) = 56.38940 eV 1 --> A + e(120 -120) = 57.21946 eV 1 --> A + e(121 -122) = 57.78819 eV 2 --> 2 A + e(123 -123) = 57.89848 eV 1 --> A + e(124 -124) = 57.89868 eV 1 --> A + e(125 -125) = 57.94406 eV 1 --> A + e(126 -127) = 58.42657 eV 2 --> 2 A + e(128 -128) = 58.58783 eV 1 --> A + e(129 -129) = 58.65168 eV 1 --> A + e(130 -130) = 58.89149 eV 1 --> A + e(131 -132) = 59.65969 eV 2 --> 2 A + e(133 -133) = 63.84149 eV 1 --> A + e(134 -135) = 64.64332 eV 2 --> 2 A + e(136 -137) = 64.85973 eV 2 --> 2 A + e(138 -138) = 65.22669 eV 1 --> A + e(139 -140) = 66.04682 eV 2 --> 2 A + e(141 -141) = 66.32069 eV 1 --> A + e(142 -142) = 66.55002 eV 1 --> A + e(143 -143) = 66.70837 eV 1 --> A + e(144 -144) = 66.83317 eV 1 --> A + e(145 -146) = 66.97391 eV 2 --> 2 A + e(147 -147) = 67.88640 eV 1 --> A + e(148 -148) = 68.20688 eV 1 --> A + e(149 -150) = 68.21768 eV 2 --> 2 A + e(151 -152) = 68.65067 eV 2 --> 2 A + e(153 -153) = 68.65994 eV 1 --> A + e(154 -154) = 69.03288 eV 1 --> A + e(155 -155) = 69.73103 eV 1 --> A + e(156 -156) = 70.03630 eV 1 --> A + e(157 -157) = 70.18969 eV 1 --> A + e(158 -159) = 71.32231 eV 2 --> 2 A + e(160 -160) = 71.46238 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.45833, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.42975 eV 1 --> A + e( 2 - 3) = -5.42737 eV 2 --> 2 A + e( 4 - 4) = -4.68955 eV 1 --> A + e( 5 - 5) = -1.89963 eV 1 --> A + e( 6 - 6) = -1.29448 eV 1 --> A + e( 7 - 8) = -0.68888 eV 2 --> 2 A + e( 9 - 10) = 2.57242 eV 2 --> 2 A + e( 11 - 11) = 2.94255 eV 1 --> A + e( 12 - 12) = 3.49083 eV 1 --> A + e( 13 - 13) = 4.38142 eV 1 --> A + e( 14 - 15) = 4.60045 eV 2 --> 2 A + e( 16 - 16) = 4.90038 eV 1 --> A + e( 17 - 17) = 6.10124 eV 1 --> A + e( 18 - 18) = 6.87371 eV 1 --> A + e( 19 - 20) = 7.04729 eV 2 --> 2 A + e( 21 - 21) = 7.19788 eV 1 --> A + e( 22 - 23) = 7.39231 eV 2 --> 2 A + e( 24 - 24) = 7.84810 eV 1 --> A + e( 25 - 25) = 8.33724 eV 1 --> A + e( 26 - 27) = 8.42156 eV 2 --> 2 A + e( 28 - 28) = 8.50594 eV 1 --> A + e( 29 - 29) = 10.10599 eV 1 --> A + e( 30 - 31) = 10.32869 eV 2 --> 2 A + e( 32 - 32) = 11.08999 eV 1 --> A + e( 33 - 34) = 19.44511 eV 2 --> 2 A + e( 35 - 35) = 20.56168 eV 1 --> A + e( 36 - 36) = 20.68420 eV 1 --> A + e( 37 - 37) = 20.96295 eV 1 --> A + e( 38 - 39) = 22.13679 eV 2 --> 2 A + e( 40 - 40) = 22.15535 eV 1 --> A + e( 41 - 41) = 22.75149 eV 1 --> A + e( 42 - 42) = 23.37380 eV 1 --> A + e( 43 - 43) = 23.39845 eV 1 --> A + e( 44 - 45) = 23.89263 eV 2 --> 2 A + e( 46 - 47) = 24.15917 eV 2 --> 2 A + e( 48 - 48) = 24.36263 eV 1 --> A + e( 49 - 50) = 24.78884 eV 2 --> 2 A + e( 51 - 51) = 24.88284 eV 1 --> A + e( 52 - 53) = 24.99423 eV 2 --> 2 A + e( 54 - 54) = 25.16798 eV 1 --> A + e( 55 - 55) = 25.69902 eV 1 --> A + e( 56 - 56) = 26.10090 eV 1 --> A + e( 57 - 57) = 26.12025 eV 1 --> A + e( 58 - 59) = 26.39051 eV 2 --> 2 A + e( 60 - 60) = 27.30324 eV 1 --> A + e( 61 - 62) = 27.67007 eV 2 --> 2 A + e( 63 - 63) = 27.82590 eV 1 --> A + e( 64 - 64) = 28.08940 eV 1 --> A + e( 65 - 65) = 30.90790 eV 1 --> A + e( 66 - 67) = 31.90748 eV 2 --> 2 A + e( 68 - 68) = 31.99650 eV 1 --> A + e( 69 - 69) = 33.92304 eV 1 --> A + e( 70 - 71) = 34.08999 eV 2 --> 2 A + e( 72 - 72) = 34.49469 eV 1 --> A + e( 73 - 73) = 34.72355 eV 1 --> A + e( 74 - 74) = 34.79747 eV 1 --> A + e( 75 - 76) = 35.16017 eV 2 --> 2 A + e( 77 - 77) = 36.04079 eV 1 --> A + e( 78 - 78) = 36.40169 eV 1 --> A + e( 79 - 80) = 36.41616 eV 2 --> 2 A + e( 81 - 81) = 38.11691 eV 1 --> A + e( 82 - 82) = 39.12652 eV 1 --> A + e( 83 - 83) = 39.28762 eV 1 --> A + e( 84 - 84) = 39.79150 eV 1 --> A + e( 85 - 86) = 39.91484 eV 2 --> 2 A + e( 87 - 88) = 40.60446 eV 2 --> 2 A + e( 89 - 90) = 45.24345 eV 2 --> 2 A + e( 91 - 92) = 45.94449 eV 2 --> 2 A + e( 93 - 93) = 46.38250 eV 1 --> A + e( 94 - 94) = 46.44605 eV 1 --> A + e( 95 - 95) = 46.51998 eV 1 --> A + e( 96 - 96) = 46.66800 eV 1 --> A + e( 97 - 97) = 47.02199 eV 1 --> A + e( 98 - 98) = 47.69747 eV 1 --> A + e( 99 -100) = 47.85052 eV 2 --> 2 A + e(101 -101) = 51.73048 eV 1 --> A + e(102 -102) = 52.47481 eV 1 --> A + e(103 -103) = 53.17951 eV 1 --> A + e(104 -105) = 53.23817 eV 2 --> 2 A + e(106 -107) = 53.36805 eV 2 --> 2 A + e(108 -108) = 53.55582 eV 1 --> A + e(109 -110) = 54.38149 eV 2 --> 2 A + e(111 -111) = 54.62147 eV 1 --> A + e(112 -112) = 54.65643 eV 1 --> A + e(113 -113) = 55.08403 eV 1 --> A + e(114 -115) = 55.33739 eV 2 --> 2 A + e(116 -117) = 55.39946 eV 2 --> 2 A + e(118 -118) = 55.60924 eV 1 --> A + e(119 -119) = 56.28048 eV 1 --> A + e(120 -120) = 57.30597 eV 1 --> A + e(121 -122) = 57.82546 eV 2 --> 2 A + e(123 -123) = 57.86973 eV 1 --> A + e(124 -124) = 57.87056 eV 1 --> A + e(125 -125) = 57.99614 eV 1 --> A + e(126 -127) = 58.44495 eV 2 --> 2 A + e(128 -128) = 58.58105 eV 1 --> A + e(129 -129) = 58.82857 eV 1 --> A + e(130 -130) = 58.85968 eV 1 --> A + e(131 -132) = 59.70798 eV 2 --> 2 A + e(133 -133) = 63.71195 eV 1 --> A + e(134 -135) = 64.53123 eV 2 --> 2 A + e(136 -137) = 64.84048 eV 2 --> 2 A + e(138 -138) = 65.12470 eV 1 --> A + e(139 -140) = 65.98081 eV 2 --> 2 A + e(141 -141) = 66.38877 eV 1 --> A + e(142 -142) = 66.53834 eV 1 --> A + e(143 -143) = 66.81817 eV 1 --> A + e(144 -145) = 66.99129 eV 2 --> 2 A + e(146 -146) = 67.01435 eV 1 --> A + e(147 -147) = 67.93573 eV 1 --> A + e(148 -148) = 68.17123 eV 1 --> A + e(149 -150) = 68.18027 eV 2 --> 2 A + e(151 -152) = 68.61998 eV 2 --> 2 A + e(153 -153) = 68.78668 eV 1 --> A + e(154 -154) = 69.06727 eV 1 --> A + e(155 -155) = 69.83401 eV 1 --> A + e(156 -156) = 69.94108 eV 1 --> A + e(157 -157) = 70.30908 eV 1 --> A + e(158 -159) = 71.35266 eV 2 --> 2 A + e(160 -160) = 71.50860 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29583, 0.45417, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.44197 eV 1 --> A + e( 2 - 3) = -5.43941 eV 2 --> 2 A + e( 4 - 4) = -4.62820 eV 1 --> A + e( 5 - 5) = -1.97514 eV 1 --> A + e( 6 - 6) = -1.30598 eV 1 --> A + e( 7 - 8) = -0.64436 eV 2 --> 2 A + e( 9 - 10) = 2.52475 eV 2 --> 2 A + e( 11 - 11) = 2.94014 eV 1 --> A + e( 12 - 12) = 3.54650 eV 1 --> A + e( 13 - 13) = 4.37158 eV 1 --> A + e( 14 - 15) = 4.62364 eV 2 --> 2 A + e( 16 - 16) = 4.94526 eV 1 --> A + e( 17 - 17) = 6.02689 eV 1 --> A + e( 18 - 18) = 6.87362 eV 1 --> A + e( 19 - 20) = 7.05132 eV 2 --> 2 A + e( 21 - 21) = 7.13156 eV 1 --> A + e( 22 - 23) = 7.34472 eV 2 --> 2 A + e( 24 - 24) = 7.84535 eV 1 --> A + e( 25 - 25) = 8.38139 eV 1 --> A + e( 26 - 27) = 8.48579 eV 2 --> 2 A + e( 28 - 28) = 8.55806 eV 1 --> A + e( 29 - 29) = 10.06463 eV 1 --> A + e( 30 - 31) = 10.30709 eV 2 --> 2 A + e( 32 - 32) = 11.14040 eV 1 --> A + e( 33 - 34) = 19.39599 eV 2 --> 2 A + e( 35 - 35) = 20.62147 eV 1 --> A + e( 36 - 36) = 20.75051 eV 1 --> A + e( 37 - 37) = 20.89068 eV 1 --> A + e( 38 - 39) = 22.17093 eV 2 --> 2 A + e( 40 - 40) = 22.19010 eV 1 --> A + e( 41 - 41) = 22.68954 eV 1 --> A + e( 42 - 42) = 23.31847 eV 1 --> A + e( 43 - 43) = 23.35531 eV 1 --> A + e( 44 - 45) = 23.93227 eV 2 --> 2 A + e( 46 - 47) = 24.14277 eV 2 --> 2 A + e( 48 - 48) = 24.29891 eV 1 --> A + e( 49 - 50) = 24.76053 eV 2 --> 2 A + e( 51 - 51) = 24.94381 eV 1 --> A + e( 52 - 53) = 24.98372 eV 2 --> 2 A + e( 54 - 54) = 25.17430 eV 1 --> A + e( 55 - 55) = 25.76891 eV 1 --> A + e( 56 - 56) = 26.08417 eV 1 --> A + e( 57 - 57) = 26.18386 eV 1 --> A + e( 58 - 59) = 26.39437 eV 2 --> 2 A + e( 60 - 60) = 27.37413 eV 1 --> A + e( 61 - 62) = 27.63415 eV 2 --> 2 A + e( 63 - 63) = 27.81319 eV 1 --> A + e( 64 - 64) = 28.06589 eV 1 --> A + e( 65 - 65) = 30.85050 eV 1 --> A + e( 66 - 67) = 31.94222 eV 2 --> 2 A + e( 68 - 68) = 32.07047 eV 1 --> A + e( 69 - 69) = 33.89841 eV 1 --> A + e( 70 - 71) = 34.08563 eV 2 --> 2 A + e( 72 - 72) = 34.53077 eV 1 --> A + e( 73 - 73) = 34.70160 eV 1 --> A + e( 74 - 74) = 34.76576 eV 1 --> A + e( 75 - 76) = 35.17324 eV 2 --> 2 A + e( 77 - 77) = 36.00439 eV 1 --> A + e( 78 - 78) = 36.40238 eV 1 --> A + e( 79 - 80) = 36.42097 eV 2 --> 2 A + e( 81 - 81) = 38.02678 eV 1 --> A + e( 82 - 82) = 39.05465 eV 1 --> A + e( 83 - 83) = 39.29885 eV 1 --> A + e( 84 - 84) = 39.77748 eV 1 --> A + e( 85 - 86) = 39.99357 eV 2 --> 2 A + e( 87 - 88) = 40.66879 eV 2 --> 2 A + e( 89 - 90) = 45.10320 eV 2 --> 2 A + e( 91 - 92) = 45.88971 eV 2 --> 2 A + e( 93 - 93) = 46.38996 eV 1 --> A + e( 94 - 94) = 46.42516 eV 1 --> A + e( 95 - 95) = 46.50323 eV 1 --> A + e( 96 - 96) = 46.69564 eV 1 --> A + e( 97 - 97) = 47.03071 eV 1 --> A + e( 98 - 98) = 47.79790 eV 1 --> A + e( 99 -100) = 47.96279 eV 2 --> 2 A + e(101 -101) = 51.64088 eV 1 --> A + e(102 -102) = 52.46696 eV 1 --> A + e(103 -103) = 53.19821 eV 1 --> A + e(104 -105) = 53.30459 eV 2 --> 2 A + e(106 -107) = 53.36276 eV 2 --> 2 A + e(108 -108) = 53.57510 eV 1 --> A + e(109 -110) = 54.28135 eV 2 --> 2 A + e(111 -111) = 54.60392 eV 1 --> A + e(112 -112) = 54.61668 eV 1 --> A + e(113 -113) = 55.07096 eV 1 --> A + e(114 -115) = 55.35069 eV 2 --> 2 A + e(116 -117) = 55.36174 eV 2 --> 2 A + e(118 -118) = 55.66887 eV 1 --> A + e(119 -119) = 56.17417 eV 1 --> A + e(120 -120) = 57.39257 eV 1 --> A + e(121 -121) = 57.84246 eV 1 --> A + e(122 -122) = 57.84366 eV 1 --> A + e(123 -124) = 57.86263 eV 2 --> 2 A + e(125 -125) = 58.04747 eV 1 --> A + e(126 -127) = 58.46199 eV 2 --> 2 A + e(128 -128) = 58.51035 eV 1 --> A + e(129 -129) = 58.82907 eV 1 --> A + e(130 -130) = 59.06993 eV 1 --> A + e(131 -132) = 59.75716 eV 2 --> 2 A + e(133 -133) = 63.58469 eV 1 --> A + e(134 -135) = 64.41913 eV 2 --> 2 A + e(136 -137) = 64.82225 eV 2 --> 2 A + e(138 -138) = 65.02542 eV 1 --> A + e(139 -140) = 65.91193 eV 2 --> 2 A + e(141 -141) = 66.45428 eV 1 --> A + e(142 -142) = 66.51461 eV 1 --> A + e(143 -143) = 66.92193 eV 1 --> A + e(144 -145) = 67.01673 eV 2 --> 2 A + e(146 -146) = 67.19153 eV 1 --> A + e(147 -147) = 67.98335 eV 1 --> A + e(148 -148) = 68.13854 eV 1 --> A + e(149 -150) = 68.14416 eV 2 --> 2 A + e(151 -152) = 68.59171 eV 2 --> 2 A + e(153 -153) = 68.89934 eV 1 --> A + e(154 -154) = 69.11215 eV 1 --> A + e(155 -155) = 69.86310 eV 1 --> A + e(156 -156) = 69.93215 eV 1 --> A + e(157 -157) = 70.42673 eV 1 --> A + e(158 -159) = 71.38211 eV 2 --> 2 A + e(160 -160) = 71.55420 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.45000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.45355 eV 1 --> A + e( 2 - 3) = -5.45083 eV 2 --> 2 A + e( 4 - 4) = -4.56633 eV 1 --> A + e( 5 - 5) = -2.05057 eV 1 --> A + e( 6 - 6) = -1.31690 eV 1 --> A + e( 7 - 8) = -0.60043 eV 2 --> 2 A + e( 9 - 10) = 2.47691 eV 2 --> 2 A + e( 11 - 11) = 2.93775 eV 1 --> A + e( 12 - 12) = 3.60269 eV 1 --> A + e( 13 - 13) = 4.36225 eV 1 --> A + e( 14 - 15) = 4.64756 eV 2 --> 2 A + e( 16 - 16) = 4.99101 eV 1 --> A + e( 17 - 17) = 5.95296 eV 1 --> A + e( 18 - 18) = 6.87347 eV 1 --> A + e( 19 - 20) = 7.05421 eV 2 --> 2 A + e( 21 - 21) = 7.06523 eV 1 --> A + e( 22 - 23) = 7.29815 eV 2 --> 2 A + e( 24 - 24) = 7.84298 eV 1 --> A + e( 25 - 25) = 8.42568 eV 1 --> A + e( 26 - 27) = 8.55022 eV 2 --> 2 A + e( 28 - 28) = 8.60831 eV 1 --> A + e( 29 - 29) = 10.02298 eV 1 --> A + e( 30 - 31) = 10.28463 eV 2 --> 2 A + e( 32 - 32) = 11.18889 eV 1 --> A + e( 33 - 34) = 19.34856 eV 2 --> 2 A + e( 35 - 35) = 20.68179 eV 1 --> A + e( 36 - 36) = 20.81631 eV 1 --> A + e( 37 - 37) = 20.82126 eV 1 --> A + e( 38 - 39) = 22.20504 eV 2 --> 2 A + e( 40 - 40) = 22.22489 eV 1 --> A + e( 41 - 41) = 22.63004 eV 1 --> A + e( 42 - 42) = 23.23880 eV 1 --> A + e( 43 - 43) = 23.33562 eV 1 --> A + e( 44 - 45) = 23.97154 eV 2 --> 2 A + e( 46 - 47) = 24.12465 eV 2 --> 2 A + e( 48 - 48) = 24.23679 eV 1 --> A + e( 49 - 50) = 24.73368 eV 2 --> 2 A + e( 51 - 52) = 24.97227 eV 2 --> 2 A + e( 53 - 53) = 25.00319 eV 1 --> A + e( 54 - 54) = 25.18191 eV 1 --> A + e( 55 - 55) = 25.83783 eV 1 --> A + e( 56 - 56) = 26.04854 eV 1 --> A + e( 57 - 57) = 26.26447 eV 1 --> A + e( 58 - 59) = 26.40085 eV 2 --> 2 A + e( 60 - 60) = 27.44267 eV 1 --> A + e( 61 - 62) = 27.59609 eV 2 --> 2 A + e( 63 - 63) = 27.80065 eV 1 --> A + e( 64 - 64) = 28.03745 eV 1 --> A + e( 65 - 65) = 30.79498 eV 1 --> A + e( 66 - 67) = 31.97600 eV 2 --> 2 A + e( 68 - 68) = 32.14800 eV 1 --> A + e( 69 - 69) = 33.87361 eV 1 --> A + e( 70 - 71) = 34.08150 eV 2 --> 2 A + e( 72 - 72) = 34.56705 eV 1 --> A + e( 73 - 73) = 34.68106 eV 1 --> A + e( 74 - 74) = 34.73124 eV 1 --> A + e( 75 - 76) = 35.18563 eV 2 --> 2 A + e( 77 - 77) = 35.96737 eV 1 --> A + e( 78 - 78) = 36.40236 eV 1 --> A + e( 79 - 80) = 36.42541 eV 2 --> 2 A + e( 81 - 81) = 37.94075 eV 1 --> A + e( 82 - 82) = 38.98577 eV 1 --> A + e( 83 - 83) = 39.31055 eV 1 --> A + e( 84 - 84) = 39.76398 eV 1 --> A + e( 85 - 86) = 40.07347 eV 2 --> 2 A + e( 87 - 88) = 40.73270 eV 2 --> 2 A + e( 89 - 90) = 44.96489 eV 2 --> 2 A + e( 91 - 92) = 45.83360 eV 2 --> 2 A + e( 93 - 93) = 46.39825 eV 1 --> A + e( 94 - 94) = 46.40596 eV 1 --> A + e( 95 - 95) = 46.48743 eV 1 --> A + e( 96 - 96) = 46.72220 eV 1 --> A + e( 97 - 97) = 47.03456 eV 1 --> A + e( 98 - 98) = 47.89909 eV 1 --> A + e( 99 -100) = 48.07440 eV 2 --> 2 A + e(101 -101) = 51.55063 eV 1 --> A + e(102 -102) = 52.45981 eV 1 --> A + e(103 -103) = 53.22271 eV 1 --> A + e(104 -105) = 53.35677 eV 2 --> 2 A + e(106 -107) = 53.36949 eV 2 --> 2 A + e(108 -108) = 53.59425 eV 1 --> A + e(109 -110) = 54.17391 eV 2 --> 2 A + e(111 -111) = 54.57872 eV 1 --> A + e(112 -112) = 54.58854 eV 1 --> A + e(113 -113) = 55.05589 eV 1 --> A + e(114 -115) = 55.33460 eV 2 --> 2 A + e(116 -117) = 55.36402 eV 2 --> 2 A + e(118 -118) = 55.72587 eV 1 --> A + e(119 -119) = 56.07060 eV 1 --> A + e(120 -120) = 57.47904 eV 1 --> A + e(121 -121) = 57.81542 eV 1 --> A + e(122 -122) = 57.81882 eV 1 --> A + e(123 -124) = 57.89922 eV 2 --> 2 A + e(125 -125) = 58.09790 eV 1 --> A + e(126 -126) = 58.43998 eV 1 --> A + e(127 -128) = 58.47775 eV 2 --> 2 A + e(129 -129) = 58.79971 eV 1 --> A + e(130 -130) = 59.31175 eV 1 --> A + e(131 -132) = 59.80418 eV 2 --> 2 A + e(133 -133) = 63.45990 eV 1 --> A + e(134 -135) = 64.30696 eV 2 --> 2 A + e(136 -137) = 64.80504 eV 2 --> 2 A + e(138 -138) = 64.92908 eV 1 --> A + e(139 -140) = 65.84192 eV 2 --> 2 A + e(141 -141) = 66.47769 eV 1 --> A + e(142 -142) = 66.51712 eV 1 --> A + e(143 -143) = 67.01868 eV 1 --> A + e(144 -145) = 67.04737 eV 2 --> 2 A + e(146 -146) = 67.36423 eV 1 --> A + e(147 -147) = 68.02915 eV 1 --> A + e(148 -148) = 68.10591 eV 1 --> A + e(149 -150) = 68.10942 eV 2 --> 2 A + e(151 -152) = 68.56563 eV 2 --> 2 A + e(153 -153) = 68.99078 eV 1 --> A + e(154 -154) = 69.16838 eV 1 --> A + e(155 -155) = 69.81066 eV 1 --> A + e(156 -156) = 70.02691 eV 1 --> A + e(157 -157) = 70.54254 eV 1 --> A + e(158 -159) = 71.41027 eV 2 --> 2 A + e(160 -160) = 71.54429 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30417, 0.44583, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.46452 eV 1 --> A + e( 2 - 3) = -5.46163 eV 2 --> 2 A + e( 4 - 4) = -4.50395 eV 1 --> A + e( 5 - 5) = -2.12590 eV 1 --> A + e( 6 - 6) = -1.32723 eV 1 --> A + e( 7 - 8) = -0.55721 eV 2 --> 2 A + e( 9 - 10) = 2.42922 eV 2 --> 2 A + e( 11 - 11) = 2.93541 eV 1 --> A + e( 12 - 12) = 3.65939 eV 1 --> A + e( 13 - 13) = 4.35340 eV 1 --> A + e( 14 - 15) = 4.67227 eV 2 --> 2 A + e( 16 - 16) = 5.03761 eV 1 --> A + e( 17 - 17) = 5.87946 eV 1 --> A + e( 18 - 18) = 6.87327 eV 1 --> A + e( 19 - 19) = 6.99924 eV 1 --> A + e( 20 - 21) = 7.05619 eV 2 --> 2 A + e( 22 - 23) = 7.25271 eV 2 --> 2 A + e( 24 - 24) = 7.84043 eV 1 --> A + e( 25 - 25) = 8.47010 eV 1 --> A + e( 26 - 27) = 8.61458 eV 2 --> 2 A + e( 28 - 28) = 8.65658 eV 1 --> A + e( 29 - 29) = 9.98104 eV 1 --> A + e( 30 - 31) = 10.26128 eV 2 --> 2 A + e( 32 - 32) = 11.23537 eV 1 --> A + e( 33 - 34) = 19.30293 eV 2 --> 2 A + e( 35 - 35) = 20.74278 eV 1 --> A + e( 36 - 36) = 20.75480 eV 1 --> A + e( 37 - 37) = 20.88103 eV 1 --> A + e( 38 - 39) = 22.23905 eV 2 --> 2 A + e( 40 - 40) = 22.25971 eV 1 --> A + e( 41 - 41) = 22.57311 eV 1 --> A + e( 42 - 42) = 23.15948 eV 1 --> A + e( 43 - 43) = 23.31478 eV 1 --> A + e( 44 - 45) = 24.01043 eV 2 --> 2 A + e( 46 - 47) = 24.10503 eV 2 --> 2 A + e( 48 - 48) = 24.17455 eV 1 --> A + e( 49 - 50) = 24.70832 eV 2 --> 2 A + e( 51 - 52) = 24.95985 eV 2 --> 2 A + e( 53 - 53) = 25.06084 eV 1 --> A + e( 54 - 54) = 25.19077 eV 1 --> A + e( 55 - 55) = 25.90681 eV 1 --> A + e( 56 - 56) = 26.01337 eV 1 --> A + e( 57 - 57) = 26.34253 eV 1 --> A + e( 58 - 59) = 26.40989 eV 2 --> 2 A + e( 60 - 60) = 27.50872 eV 1 --> A + e( 61 - 62) = 27.55730 eV 2 --> 2 A + e( 63 - 63) = 27.78829 eV 1 --> A + e( 64 - 64) = 28.00452 eV 1 --> A + e( 65 - 65) = 30.74147 eV 1 --> A + e( 66 - 67) = 32.00877 eV 2 --> 2 A + e( 68 - 68) = 32.22856 eV 1 --> A + e( 69 - 69) = 33.84875 eV 1 --> A + e( 70 - 71) = 34.07758 eV 2 --> 2 A + e( 72 - 72) = 34.60353 eV 1 --> A + e( 73 - 73) = 34.66115 eV 1 --> A + e( 74 - 74) = 34.69427 eV 1 --> A + e( 75 - 76) = 35.19733 eV 2 --> 2 A + e( 77 - 77) = 35.92981 eV 1 --> A + e( 78 - 78) = 36.40168 eV 1 --> A + e( 79 - 80) = 36.42952 eV 2 --> 2 A + e( 81 - 81) = 37.85893 eV 1 --> A + e( 82 - 82) = 38.92003 eV 1 --> A + e( 83 - 83) = 39.32265 eV 1 --> A + e( 84 - 84) = 39.75094 eV 1 --> A + e( 85 - 86) = 40.15437 eV 2 --> 2 A + e( 87 - 88) = 40.79602 eV 2 --> 2 A + e( 89 - 90) = 44.82871 eV 2 --> 2 A + e( 91 - 92) = 45.77664 eV 2 --> 2 A + e( 93 - 93) = 46.38708 eV 1 --> A + e( 94 - 94) = 46.40742 eV 1 --> A + e( 95 - 95) = 46.47255 eV 1 --> A + e( 96 - 96) = 46.74762 eV 1 --> A + e( 97 - 97) = 47.03464 eV 1 --> A + e( 98 - 98) = 48.00100 eV 1 --> A + e( 99 -100) = 48.18514 eV 2 --> 2 A + e(101 -101) = 51.45968 eV 1 --> A + e(102 -102) = 52.45330 eV 1 --> A + e(103 -103) = 53.25292 eV 1 --> A + e(104 -105) = 53.35026 eV 2 --> 2 A + e(106 -107) = 53.43246 eV 2 --> 2 A + e(108 -108) = 53.61229 eV 1 --> A + e(109 -110) = 54.06134 eV 2 --> 2 A + e(111 -111) = 54.54259 eV 1 --> A + e(112 -112) = 54.57543 eV 1 --> A + e(113 -113) = 55.03863 eV 1 --> A + e(114 -115) = 55.31587 eV 2 --> 2 A + e(116 -117) = 55.37762 eV 2 --> 2 A + e(118 -118) = 55.78018 eV 1 --> A + e(119 -119) = 55.96991 eV 1 --> A + e(120 -120) = 57.56508 eV 1 --> A + e(121 -121) = 57.78941 eV 1 --> A + e(122 -122) = 57.79410 eV 1 --> A + e(123 -124) = 57.93507 eV 2 --> 2 A + e(125 -125) = 58.14726 eV 1 --> A + e(126 -126) = 58.37036 eV 1 --> A + e(127 -128) = 58.49231 eV 2 --> 2 A + e(129 -129) = 58.77166 eV 1 --> A + e(130 -130) = 59.55395 eV 1 --> A + e(131 -132) = 59.85054 eV 2 --> 2 A + e(133 -133) = 63.33783 eV 1 --> A + e(134 -135) = 64.19522 eV 2 --> 2 A + e(136 -137) = 64.78884 eV 2 --> 2 A + e(138 -138) = 64.83594 eV 1 --> A + e(139 -140) = 65.77240 eV 2 --> 2 A + e(141 -141) = 66.42653 eV 1 --> A + e(142 -142) = 66.57717 eV 1 --> A + e(143 -144) = 67.08164 eV 2 --> 2 A + e(145 -145) = 67.10765 eV 1 --> A + e(146 -146) = 67.53192 eV 1 --> A + e(147 -147) = 68.07303 eV 1 --> A + e(148 -148) = 68.07472 eV 1 --> A + e(149 -150) = 68.07612 eV 2 --> 2 A + e(151 -152) = 68.54174 eV 2 --> 2 A + e(153 -153) = 69.05287 eV 1 --> A + e(154 -154) = 69.23662 eV 1 --> A + e(155 -155) = 69.79295 eV 1 --> A + e(156 -156) = 70.11517 eV 1 --> A + e(157 -157) = 70.65640 eV 1 --> A + e(158 -159) = 71.43695 eV 2 --> 2 A + e(160 -160) = 71.46627 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.44167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.47486 eV 1 --> A + e( 2 - 3) = -5.47183 eV 2 --> 2 A + e( 4 - 4) = -4.44127 eV 1 --> A + e( 5 - 5) = -2.20108 eV 1 --> A + e( 6 - 6) = -1.33696 eV 1 --> A + e( 7 - 8) = -0.51487 eV 2 --> 2 A + e( 9 - 10) = 2.38195 eV 2 --> 2 A + e( 11 - 11) = 2.93312 eV 1 --> A + e( 12 - 12) = 3.71661 eV 1 --> A + e( 13 - 13) = 4.34506 eV 1 --> A + e( 14 - 15) = 4.69753 eV 2 --> 2 A + e( 16 - 16) = 5.08503 eV 1 --> A + e( 17 - 17) = 5.80681 eV 1 --> A + e( 18 - 18) = 6.87302 eV 1 --> A + e( 19 - 19) = 6.93363 eV 1 --> A + e( 20 - 21) = 7.05744 eV 2 --> 2 A + e( 22 - 23) = 7.20853 eV 2 --> 2 A + e( 24 - 24) = 7.83800 eV 1 --> A + e( 25 - 25) = 8.51465 eV 1 --> A + e( 26 - 27) = 8.67861 eV 2 --> 2 A + e( 28 - 28) = 8.70277 eV 1 --> A + e( 29 - 29) = 9.93904 eV 1 --> A + e( 30 - 31) = 10.23704 eV 2 --> 2 A + e( 32 - 32) = 11.27974 eV 1 --> A + e( 33 - 34) = 19.25923 eV 2 --> 2 A + e( 35 - 35) = 20.69142 eV 1 --> A + e( 36 - 36) = 20.80479 eV 1 --> A + e( 37 - 37) = 20.94473 eV 1 --> A + e( 38 - 39) = 22.27285 eV 2 --> 2 A + e( 40 - 40) = 22.29453 eV 1 --> A + e( 41 - 41) = 22.51884 eV 1 --> A + e( 42 - 42) = 23.08050 eV 1 --> A + e( 43 - 43) = 23.29325 eV 1 --> A + e( 44 - 45) = 24.04888 eV 2 --> 2 A + e( 46 - 47) = 24.08429 eV 2 --> 2 A + e( 48 - 48) = 24.11328 eV 1 --> A + e( 49 - 50) = 24.68446 eV 2 --> 2 A + e( 51 - 52) = 24.94646 eV 2 --> 2 A + e( 53 - 53) = 25.11662 eV 1 --> A + e( 54 - 54) = 25.20097 eV 1 --> A + e( 55 - 55) = 25.97602 eV 1 --> A + e( 56 - 56) = 25.97867 eV 1 --> A + e( 57 - 57) = 26.41781 eV 1 --> A + e( 58 - 59) = 26.42068 eV 2 --> 2 A + e( 60 - 61) = 27.51861 eV 2 --> 2 A + e( 62 - 62) = 27.57210 eV 1 --> A + e( 63 - 63) = 27.77614 eV 1 --> A + e( 64 - 64) = 27.96755 eV 1 --> A + e( 65 - 65) = 30.69009 eV 1 --> A + e( 66 - 67) = 32.04033 eV 2 --> 2 A + e( 68 - 68) = 32.31167 eV 1 --> A + e( 69 - 69) = 33.82395 eV 1 --> A + e( 70 - 71) = 34.07389 eV 2 --> 2 A + e( 72 - 72) = 34.64120 eV 1 --> A + e( 73 - 73) = 34.64227 eV 1 --> A + e( 74 - 74) = 34.65452 eV 1 --> A + e( 75 - 76) = 35.20836 eV 2 --> 2 A + e( 77 - 77) = 35.89177 eV 1 --> A + e( 78 - 78) = 36.40037 eV 1 --> A + e( 79 - 80) = 36.43311 eV 2 --> 2 A + e( 81 - 81) = 37.78142 eV 1 --> A + e( 82 - 82) = 38.85754 eV 1 --> A + e( 83 - 83) = 39.33541 eV 1 --> A + e( 84 - 84) = 39.73829 eV 1 --> A + e( 85 - 86) = 40.23608 eV 2 --> 2 A + e( 87 - 88) = 40.85858 eV 2 --> 2 A + e( 89 - 90) = 44.69485 eV 2 --> 2 A + e( 91 - 92) = 45.71952 eV 2 --> 2 A + e( 93 - 93) = 46.36923 eV 1 --> A + e( 94 - 94) = 46.41750 eV 1 --> A + e( 95 - 95) = 46.45859 eV 1 --> A + e( 96 - 96) = 46.77185 eV 1 --> A + e( 97 - 97) = 47.03130 eV 1 --> A + e( 98 - 98) = 48.10370 eV 1 --> A + e( 99 -100) = 48.29475 eV 2 --> 2 A + e(101 -101) = 51.36798 eV 1 --> A + e(102 -102) = 52.44739 eV 1 --> A + e(103 -103) = 53.28853 eV 1 --> A + e(104 -105) = 53.34339 eV 2 --> 2 A + e(106 -107) = 53.49305 eV 2 --> 2 A + e(108 -108) = 53.62963 eV 1 --> A + e(109 -110) = 53.94559 eV 2 --> 2 A + e(111 -111) = 54.50833 eV 1 --> A + e(112 -112) = 54.56467 eV 1 --> A + e(113 -113) = 55.01897 eV 1 --> A + e(114 -115) = 55.30363 eV 2 --> 2 A + e(116 -117) = 55.39169 eV 2 --> 2 A + e(118 -118) = 55.83175 eV 1 --> A + e(119 -119) = 55.87222 eV 1 --> A + e(120 -120) = 57.65041 eV 1 --> A + e(121 -121) = 57.76475 eV 1 --> A + e(122 -122) = 57.77052 eV 1 --> A + e(123 -124) = 57.96969 eV 2 --> 2 A + e(125 -125) = 58.19538 eV 1 --> A + e(126 -126) = 58.30190 eV 1 --> A + e(127 -128) = 58.50572 eV 2 --> 2 A + e(129 -129) = 58.74496 eV 1 --> A + e(130 -130) = 59.79645 eV 1 --> A + e(131 -132) = 59.89656 eV 2 --> 2 A + e(133 -133) = 63.21874 eV 1 --> A + e(134 -135) = 64.08438 eV 2 --> 2 A + e(136 -136) = 64.74623 eV 1 --> A + e(137 -138) = 64.77363 eV 2 --> 2 A + e(139 -140) = 65.70446 eV 2 --> 2 A + e(141 -141) = 66.36023 eV 1 --> A + e(142 -142) = 66.63433 eV 1 --> A + e(143 -144) = 67.11830 eV 2 --> 2 A + e(145 -145) = 67.18831 eV 1 --> A + e(146 -146) = 67.69555 eV 1 --> A + e(147 -148) = 68.04434 eV 2 --> 2 A + e(149 -149) = 68.04514 eV 1 --> A + e(150 -150) = 68.11491 eV 1 --> A + e(151 -152) = 68.51975 eV 2 --> 2 A + e(153 -153) = 69.08174 eV 1 --> A + e(154 -154) = 69.31730 eV 1 --> A + e(155 -155) = 69.81462 eV 1 --> A + e(156 -156) = 70.19844 eV 1 --> A + e(157 -157) = 70.76816 eV 1 --> A + e(158 -158) = 71.39205 eV 1 --> A + e(159 -160) = 71.46208 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.43750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.48472 eV 1 --> A + e( 2 - 3) = -5.48147 eV 2 --> 2 A + e( 4 - 4) = -4.37788 eV 1 --> A + e( 5 - 5) = -2.27612 eV 1 --> A + e( 6 - 6) = -1.34633 eV 1 --> A + e( 7 - 8) = -0.47344 eV 2 --> 2 A + e( 9 - 10) = 2.33541 eV 2 --> 2 A + e( 11 - 11) = 2.93081 eV 1 --> A + e( 12 - 12) = 3.77435 eV 1 --> A + e( 13 - 13) = 4.33682 eV 1 --> A + e( 14 - 15) = 4.72303 eV 2 --> 2 A + e( 16 - 16) = 5.13325 eV 1 --> A + e( 17 - 17) = 5.73417 eV 1 --> A + e( 18 - 18) = 6.86833 eV 1 --> A + e( 19 - 19) = 6.87272 eV 1 --> A + e( 20 - 21) = 7.05810 eV 2 --> 2 A + e( 22 - 23) = 7.16572 eV 2 --> 2 A + e( 24 - 24) = 7.83558 eV 1 --> A + e( 25 - 25) = 8.55931 eV 1 --> A + e( 26 - 27) = 8.74193 eV 2 --> 2 A + e( 28 - 28) = 8.74672 eV 1 --> A + e( 29 - 29) = 9.89656 eV 1 --> A + e( 30 - 31) = 10.21177 eV 2 --> 2 A + e( 32 - 32) = 11.32193 eV 1 --> A + e( 33 - 34) = 19.21746 eV 2 --> 2 A + e( 35 - 35) = 20.63123 eV 1 --> A + e( 36 - 36) = 20.86709 eV 1 --> A + e( 37 - 37) = 21.00543 eV 1 --> A + e( 38 - 39) = 22.30630 eV 2 --> 2 A + e( 40 - 40) = 22.32935 eV 1 --> A + e( 41 - 41) = 22.46722 eV 1 --> A + e( 42 - 42) = 23.00189 eV 1 --> A + e( 43 - 43) = 23.27031 eV 1 --> A + e( 44 - 44) = 24.05225 eV 1 --> A + e( 45 - 46) = 24.06226 eV 2 --> 2 A + e( 47 - 48) = 24.08655 eV 2 --> 2 A + e( 49 - 50) = 24.66210 eV 2 --> 2 A + e( 51 - 52) = 24.93170 eV 2 --> 2 A + e( 53 - 53) = 25.17018 eV 1 --> A + e( 54 - 54) = 25.21220 eV 1 --> A + e( 55 - 55) = 25.94446 eV 1 --> A + e( 56 - 56) = 26.04507 eV 1 --> A + e( 57 - 58) = 26.43453 eV 2 --> 2 A + e( 59 - 59) = 26.49009 eV 1 --> A + e( 60 - 61) = 27.47872 eV 2 --> 2 A + e( 62 - 62) = 27.63070 eV 1 --> A + e( 63 - 63) = 27.76412 eV 1 --> A + e( 64 - 64) = 27.92692 eV 1 --> A + e( 65 - 65) = 30.64021 eV 1 --> A + e( 66 - 67) = 32.07065 eV 2 --> 2 A + e( 68 - 68) = 32.39685 eV 1 --> A + e( 69 - 69) = 33.79934 eV 1 --> A + e( 70 - 71) = 34.06974 eV 2 --> 2 A + e( 72 - 72) = 34.61256 eV 1 --> A + e( 73 - 73) = 34.62407 eV 1 --> A + e( 74 - 74) = 34.67808 eV 1 --> A + e( 75 - 76) = 35.21818 eV 2 --> 2 A + e( 77 - 77) = 35.85329 eV 1 --> A + e( 78 - 78) = 36.39817 eV 1 --> A + e( 79 - 80) = 36.43658 eV 2 --> 2 A + e( 81 - 81) = 37.70823 eV 1 --> A + e( 82 - 82) = 38.79829 eV 1 --> A + e( 83 - 83) = 39.34818 eV 1 --> A + e( 84 - 84) = 39.72595 eV 1 --> A + e( 85 - 86) = 40.31809 eV 2 --> 2 A + e( 87 - 88) = 40.91996 eV 2 --> 2 A + e( 89 - 90) = 44.56353 eV 2 --> 2 A + e( 91 - 92) = 45.66215 eV 2 --> 2 A + e( 93 - 93) = 46.35201 eV 1 --> A + e( 94 - 94) = 46.42853 eV 1 --> A + e( 95 - 95) = 46.44554 eV 1 --> A + e( 96 - 96) = 46.79483 eV 1 --> A + e( 97 - 97) = 47.02455 eV 1 --> A + e( 98 - 98) = 48.20691 eV 1 --> A + e( 99 -100) = 48.40288 eV 2 --> 2 A + e(101 -101) = 51.27550 eV 1 --> A + e(102 -102) = 52.44196 eV 1 --> A + e(103 -103) = 53.32927 eV 1 --> A + e(104 -105) = 53.33618 eV 2 --> 2 A + e(106 -107) = 53.55089 eV 2 --> 2 A + e(108 -108) = 53.64595 eV 1 --> A + e(109 -110) = 53.82810 eV 2 --> 2 A + e(111 -111) = 54.47591 eV 1 --> A + e(112 -112) = 54.55636 eV 1 --> A + e(113 -113) = 54.99671 eV 1 --> A + e(114 -115) = 55.29603 eV 2 --> 2 A + e(116 -117) = 55.40633 eV 2 --> 2 A + e(118 -118) = 55.77765 eV 1 --> A + e(119 -119) = 55.88022 eV 1 --> A + e(120 -120) = 57.73469 eV 1 --> A + e(121 -121) = 57.74106 eV 1 --> A + e(122 -122) = 57.74278 eV 1 --> A + e(123 -124) = 58.00339 eV 2 --> 2 A + e(125 -125) = 58.23499 eV 1 --> A + e(126 -126) = 58.24092 eV 1 --> A + e(127 -128) = 58.51801 eV 2 --> 2 A + e(129 -129) = 58.71862 eV 1 --> A + e(130 -131) = 59.94145 eV 2 --> 2 A + e(132 -132) = 60.03912 eV 1 --> A + e(133 -133) = 63.10294 eV 1 --> A + e(134 -135) = 63.97487 eV 2 --> 2 A + e(136 -136) = 64.66008 eV 1 --> A + e(137 -138) = 64.75922 eV 2 --> 2 A + e(139 -140) = 65.63893 eV 2 --> 2 A + e(141 -141) = 66.27820 eV 1 --> A + e(142 -142) = 66.68818 eV 1 --> A + e(143 -144) = 67.15630 eV 2 --> 2 A + e(145 -145) = 67.26048 eV 1 --> A + e(146 -146) = 67.85143 eV 1 --> A + e(147 -148) = 68.01412 eV 2 --> 2 A + e(149 -149) = 68.01668 eV 1 --> A + e(150 -150) = 68.15459 eV 1 --> A + e(151 -152) = 68.50004 eV 2 --> 2 A + e(153 -153) = 69.08306 eV 1 --> A + e(154 -154) = 69.41050 eV 1 --> A + e(155 -155) = 69.87046 eV 1 --> A + e(156 -156) = 70.27569 eV 1 --> A + e(157 -157) = 70.87752 eV 1 --> A + e(158 -158) = 71.32169 eV 1 --> A + e(159 -159) = 71.44200 eV 1 --> A + e(160 -160) = 71.48538 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.43333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.49379 eV 1 --> A + e( 2 - 3) = -5.49037 eV 2 --> 2 A + e( 4 - 4) = -4.31398 eV 1 --> A + e( 5 - 5) = -2.35097 eV 1 --> A + e( 6 - 6) = -1.35489 eV 1 --> A + e( 7 - 8) = -0.43313 eV 2 --> 2 A + e( 9 - 10) = 2.28987 eV 2 --> 2 A + e( 11 - 11) = 2.92876 eV 1 --> A + e( 12 - 12) = 3.83260 eV 1 --> A + e( 13 - 13) = 4.32957 eV 1 --> A + e( 14 - 15) = 4.74853 eV 2 --> 2 A + e( 16 - 16) = 5.18225 eV 1 --> A + e( 17 - 17) = 5.66197 eV 1 --> A + e( 18 - 18) = 6.80339 eV 1 --> A + e( 19 - 19) = 6.87247 eV 1 --> A + e( 20 - 21) = 7.05832 eV 2 --> 2 A + e( 22 - 23) = 7.12443 eV 2 --> 2 A + e( 24 - 24) = 7.83341 eV 1 --> A + e( 25 - 25) = 8.60407 eV 1 --> A + e( 26 - 26) = 8.78861 eV 1 --> A + e( 27 - 28) = 8.80529 eV 2 --> 2 A + e( 29 - 29) = 9.85384 eV 1 --> A + e( 30 - 31) = 10.18578 eV 2 --> 2 A + e( 32 - 32) = 11.36251 eV 1 --> A + e( 33 - 34) = 19.17791 eV 2 --> 2 A + e( 35 - 35) = 20.57508 eV 1 --> A + e( 36 - 36) = 20.93004 eV 1 --> A + e( 37 - 37) = 21.06687 eV 1 --> A + e( 38 - 39) = 22.33927 eV 2 --> 2 A + e( 40 - 40) = 22.36414 eV 1 --> A + e( 41 - 41) = 22.41940 eV 1 --> A + e( 42 - 42) = 22.92366 eV 1 --> A + e( 43 - 43) = 23.24642 eV 1 --> A + e( 44 - 44) = 23.99487 eV 1 --> A + e( 45 - 46) = 24.03939 eV 2 --> 2 A + e( 47 - 48) = 24.12406 eV 2 --> 2 A + e( 49 - 50) = 24.64155 eV 2 --> 2 A + e( 51 - 52) = 24.91634 eV 2 --> 2 A + e( 53 - 53) = 25.22201 eV 1 --> A + e( 54 - 54) = 25.22456 eV 1 --> A + e( 55 - 55) = 25.91074 eV 1 --> A + e( 56 - 56) = 26.11415 eV 1 --> A + e( 57 - 58) = 26.45062 eV 2 --> 2 A + e( 59 - 59) = 26.55916 eV 1 --> A + e( 60 - 61) = 27.43846 eV 2 --> 2 A + e( 62 - 62) = 27.68848 eV 1 --> A + e( 63 - 63) = 27.75452 eV 1 --> A + e( 64 - 64) = 27.88300 eV 1 --> A + e( 65 - 65) = 30.59347 eV 1 --> A + e( 66 - 67) = 32.09955 eV 2 --> 2 A + e( 68 - 68) = 32.48367 eV 1 --> A + e( 69 - 69) = 33.77507 eV 1 --> A + e( 70 - 71) = 34.06675 eV 2 --> 2 A + e( 72 - 72) = 34.56810 eV 1 --> A + e( 73 - 73) = 34.60741 eV 1 --> A + e( 74 - 74) = 34.71517 eV 1 --> A + e( 75 - 76) = 35.22816 eV 2 --> 2 A + e( 77 - 77) = 35.81445 eV 1 --> A + e( 78 - 78) = 36.39606 eV 1 --> A + e( 79 - 80) = 36.43975 eV 2 --> 2 A + e( 81 - 81) = 37.63982 eV 1 --> A + e( 82 - 82) = 38.74434 eV 1 --> A + e( 83 - 83) = 39.36121 eV 1 --> A + e( 84 - 84) = 39.71388 eV 1 --> A + e( 85 - 86) = 40.40075 eV 2 --> 2 A + e( 87 - 88) = 40.97997 eV 2 --> 2 A + e( 89 - 90) = 44.43515 eV 2 --> 2 A + e( 91 - 92) = 45.60523 eV 2 --> 2 A + e( 93 - 93) = 46.33641 eV 1 --> A + e( 94 - 94) = 46.43343 eV 1 --> A + e( 95 - 95) = 46.44053 eV 1 --> A + e( 96 - 96) = 46.81665 eV 1 --> A + e( 97 - 97) = 47.01477 eV 1 --> A + e( 98 - 98) = 48.31069 eV 1 --> A + e( 99 -100) = 48.50962 eV 2 --> 2 A + e(101 -101) = 51.18220 eV 1 --> A + e(102 -102) = 52.43724 eV 1 --> A + e(103 -104) = 53.32921 eV 2 --> 2 A + e(105 -105) = 53.37478 eV 1 --> A + e(106 -107) = 53.60559 eV 2 --> 2 A + e(108 -108) = 53.66220 eV 1 --> A + e(109 -110) = 53.71092 eV 2 --> 2 A + e(111 -111) = 54.44579 eV 1 --> A + e(112 -112) = 54.55058 eV 1 --> A + e(113 -113) = 54.97166 eV 1 --> A + e(114 -115) = 55.29255 eV 2 --> 2 A + e(116 -117) = 55.42165 eV 2 --> 2 A + e(118 -118) = 55.68630 eV 1 --> A + e(119 -119) = 55.92647 eV 1 --> A + e(120 -120) = 57.71869 eV 1 --> A + e(121 -121) = 57.72357 eV 1 --> A + e(122 -122) = 57.81823 eV 1 --> A + e(123 -124) = 58.03567 eV 2 --> 2 A + e(125 -125) = 58.17003 eV 1 --> A + e(126 -126) = 58.28633 eV 1 --> A + e(127 -128) = 58.52933 eV 2 --> 2 A + e(129 -129) = 58.69645 eV 1 --> A + e(130 -131) = 59.98555 eV 2 --> 2 A + e(132 -132) = 60.28189 eV 1 --> A + e(133 -133) = 62.99080 eV 1 --> A + e(134 -135) = 63.86723 eV 2 --> 2 A + e(136 -136) = 64.57800 eV 1 --> A + e(137 -138) = 64.74617 eV 2 --> 2 A + e(139 -140) = 65.57638 eV 2 --> 2 A + e(141 -141) = 66.18025 eV 1 --> A + e(142 -142) = 66.73936 eV 1 --> A + e(143 -144) = 67.19485 eV 2 --> 2 A + e(145 -145) = 67.32428 eV 1 --> A + e(146 -147) = 67.98568 eV 2 --> 2 A + e(148 -148) = 67.98952 eV 1 --> A + e(149 -149) = 68.00040 eV 1 --> A + e(150 -150) = 68.19282 eV 1 --> A + e(151 -152) = 68.48232 eV 2 --> 2 A + e(153 -153) = 69.06841 eV 1 --> A + e(154 -154) = 69.51600 eV 1 --> A + e(155 -155) = 69.94889 eV 1 --> A + e(156 -156) = 70.35001 eV 1 --> A + e(157 -157) = 70.98457 eV 1 --> A + e(158 -158) = 71.25538 eV 1 --> A + e(159 -159) = 71.37645 eV 1 --> A + e(160 -160) = 71.50681 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32083, 0.42917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.50226 eV 1 --> A + e( 2 - 3) = -5.49871 eV 2 --> 2 A + e( 4 - 4) = -4.24958 eV 1 --> A + e( 5 - 5) = -2.42563 eV 1 --> A + e( 6 - 6) = -1.36283 eV 1 --> A + e( 7 - 8) = -0.39411 eV 2 --> 2 A + e( 9 - 10) = 2.24562 eV 2 --> 2 A + e( 11 - 11) = 2.92675 eV 1 --> A + e( 12 - 12) = 3.89070 eV 1 --> A + e( 13 - 13) = 4.32341 eV 1 --> A + e( 14 - 15) = 4.77380 eV 2 --> 2 A + e( 16 - 16) = 5.23132 eV 1 --> A + e( 17 - 17) = 5.59022 eV 1 --> A + e( 18 - 18) = 6.73884 eV 1 --> A + e( 19 - 19) = 6.87216 eV 1 --> A + e( 20 - 21) = 7.05817 eV 2 --> 2 A + e( 22 - 23) = 7.08482 eV 2 --> 2 A + e( 24 - 24) = 7.83135 eV 1 --> A + e( 25 - 25) = 8.64892 eV 1 --> A + e( 26 - 26) = 8.82794 eV 1 --> A + e( 27 - 28) = 8.86708 eV 2 --> 2 A + e( 29 - 29) = 9.81088 eV 1 --> A + e( 30 - 31) = 10.15886 eV 2 --> 2 A + e( 32 - 32) = 11.40009 eV 1 --> A + e( 33 - 34) = 19.14060 eV 2 --> 2 A + e( 35 - 35) = 20.52164 eV 1 --> A + e( 36 - 36) = 20.99363 eV 1 --> A + e( 37 - 37) = 21.12623 eV 1 --> A + e( 38 - 39) = 22.37161 eV 2 --> 2 A + e( 40 - 40) = 22.37362 eV 1 --> A + e( 41 - 41) = 22.39890 eV 1 --> A + e( 42 - 42) = 22.84581 eV 1 --> A + e( 43 - 43) = 23.22161 eV 1 --> A + e( 44 - 44) = 23.93761 eV 1 --> A + e( 45 - 46) = 24.01593 eV 2 --> 2 A + e( 47 - 48) = 24.16102 eV 2 --> 2 A + e( 49 - 50) = 24.62226 eV 2 --> 2 A + e( 51 - 52) = 24.89999 eV 2 --> 2 A + e( 53 - 53) = 25.23801 eV 1 --> A + e( 54 - 54) = 25.27126 eV 1 --> A + e( 55 - 55) = 25.87694 eV 1 --> A + e( 56 - 56) = 26.18321 eV 1 --> A + e( 57 - 58) = 26.46883 eV 2 --> 2 A + e( 59 - 59) = 26.62479 eV 1 --> A + e( 60 - 61) = 27.39793 eV 2 --> 2 A + e( 62 - 62) = 27.74291 eV 1 --> A + e( 63 - 63) = 27.74538 eV 1 --> A + e( 64 - 64) = 27.83609 eV 1 --> A + e( 65 - 65) = 30.55000 eV 1 --> A + e( 66 - 67) = 32.12692 eV 2 --> 2 A + e( 68 - 68) = 32.57062 eV 1 --> A + e( 69 - 69) = 33.75131 eV 1 --> A + e( 70 - 71) = 34.06370 eV 2 --> 2 A + e( 72 - 72) = 34.52114 eV 1 --> A + e( 73 - 73) = 34.59174 eV 1 --> A + e( 74 - 74) = 34.75247 eV 1 --> A + e( 75 - 76) = 35.23714 eV 2 --> 2 A + e( 77 - 77) = 35.77494 eV 1 --> A + e( 78 - 78) = 36.39324 eV 1 --> A + e( 79 - 80) = 36.44264 eV 2 --> 2 A + e( 81 - 81) = 37.57575 eV 1 --> A + e( 82 - 82) = 38.69252 eV 1 --> A + e( 83 - 83) = 39.37444 eV 1 --> A + e( 84 - 84) = 39.70187 eV 1 --> A + e( 85 - 86) = 40.48341 eV 2 --> 2 A + e( 87 - 88) = 41.03830 eV 2 --> 2 A + e( 89 - 90) = 44.30981 eV 2 --> 2 A + e( 91 - 92) = 45.54921 eV 2 --> 2 A + e( 93 - 93) = 46.32171 eV 1 --> A + e( 94 - 94) = 46.42215 eV 1 --> A + e( 95 - 95) = 46.45346 eV 1 --> A + e( 96 - 96) = 46.83718 eV 1 --> A + e( 97 - 97) = 47.00225 eV 1 --> A + e( 98 - 98) = 48.41498 eV 1 --> A + e( 99 -100) = 48.61385 eV 2 --> 2 A + e(101 -101) = 51.08804 eV 1 --> A + e(102 -102) = 52.43295 eV 1 --> A + e(103 -104) = 53.32206 eV 2 --> 2 A + e(105 -105) = 53.42470 eV 1 --> A + e(106 -107) = 53.59467 eV 2 --> 2 A + e(108 -109) = 53.65684 eV 2 --> 2 A + e(110 -110) = 53.67715 eV 1 --> A + e(111 -111) = 54.41733 eV 1 --> A + e(112 -112) = 54.54740 eV 1 --> A + e(113 -113) = 54.94304 eV 1 --> A + e(114 -115) = 55.29166 eV 2 --> 2 A + e(116 -117) = 55.43764 eV 2 --> 2 A + e(118 -118) = 55.59726 eV 1 --> A + e(119 -119) = 55.96949 eV 1 --> A + e(120 -120) = 57.69774 eV 1 --> A + e(121 -121) = 57.70358 eV 1 --> A + e(122 -122) = 57.89927 eV 1 --> A + e(123 -124) = 58.06633 eV 2 --> 2 A + e(125 -125) = 58.10719 eV 1 --> A + e(126 -126) = 58.32962 eV 1 --> A + e(127 -128) = 58.53962 eV 2 --> 2 A + e(129 -129) = 58.67755 eV 1 --> A + e(130 -131) = 60.02876 eV 2 --> 2 A + e(132 -132) = 60.52465 eV 1 --> A + e(133 -133) = 62.88262 eV 1 --> A + e(134 -135) = 63.76204 eV 2 --> 2 A + e(136 -136) = 64.50010 eV 1 --> A + e(137 -138) = 64.73386 eV 2 --> 2 A + e(139 -140) = 65.51725 eV 2 --> 2 A + e(141 -141) = 66.06649 eV 1 --> A + e(142 -142) = 66.78732 eV 1 --> A + e(143 -144) = 67.23323 eV 2 --> 2 A + e(145 -145) = 67.38007 eV 1 --> A + e(146 -147) = 67.95879 eV 2 --> 2 A + e(148 -148) = 67.96363 eV 1 --> A + e(149 -149) = 68.14173 eV 1 --> A + e(150 -150) = 68.22822 eV 1 --> A + e(151 -152) = 68.46654 eV 2 --> 2 A + e(153 -153) = 69.04800 eV 1 --> A + e(154 -154) = 69.63318 eV 1 --> A + e(155 -155) = 70.03814 eV 1 --> A + e(156 -156) = 70.41811 eV 1 --> A + e(157 -157) = 71.08874 eV 1 --> A + e(158 -158) = 71.19316 eV 1 --> A + e(159 -159) = 71.31484 eV 1 --> A + e(160 -160) = 71.52629 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.42500, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51010 eV 1 --> A + e( 2 - 3) = -5.50644 eV 2 --> 2 A + e( 4 - 4) = -4.18484 eV 1 --> A + e( 5 - 5) = -2.50007 eV 1 --> A + e( 6 - 6) = -1.37021 eV 1 --> A + e( 7 - 8) = -0.35667 eV 2 --> 2 A + e( 9 - 10) = 2.20292 eV 2 --> 2 A + e( 11 - 11) = 2.92482 eV 1 --> A + e( 12 - 12) = 3.94996 eV 1 --> A + e( 13 - 13) = 4.31707 eV 1 --> A + e( 14 - 15) = 4.79853 eV 2 --> 2 A + e( 16 - 16) = 5.28180 eV 1 --> A + e( 17 - 17) = 5.51882 eV 1 --> A + e( 18 - 18) = 6.67445 eV 1 --> A + e( 19 - 19) = 6.87184 eV 1 --> A + e( 20 - 21) = 7.04702 eV 2 --> 2 A + e( 22 - 23) = 7.05776 eV 2 --> 2 A + e( 24 - 24) = 7.82944 eV 1 --> A + e( 25 - 25) = 8.69386 eV 1 --> A + e( 26 - 26) = 8.86479 eV 1 --> A + e( 27 - 28) = 8.92774 eV 2 --> 2 A + e( 29 - 29) = 9.76746 eV 1 --> A + e( 30 - 31) = 10.13108 eV 2 --> 2 A + e( 32 - 32) = 11.43524 eV 1 --> A + e( 33 - 34) = 19.10562 eV 2 --> 2 A + e( 35 - 35) = 20.47166 eV 1 --> A + e( 36 - 36) = 21.05748 eV 1 --> A + e( 37 - 37) = 21.18368 eV 1 --> A + e( 38 - 38) = 22.33086 eV 1 --> A + e( 39 - 40) = 22.40310 eV 2 --> 2 A + e( 41 - 41) = 22.43362 eV 1 --> A + e( 42 - 42) = 22.76838 eV 1 --> A + e( 43 - 43) = 23.19550 eV 1 --> A + e( 44 - 44) = 23.88215 eV 1 --> A + e( 45 - 46) = 23.99130 eV 2 --> 2 A + e( 47 - 48) = 24.19740 eV 2 --> 2 A + e( 49 - 50) = 24.60453 eV 2 --> 2 A + e( 51 - 52) = 24.88268 eV 2 --> 2 A + e( 53 - 53) = 25.25250 eV 1 --> A + e( 54 - 54) = 25.31788 eV 1 --> A + e( 55 - 55) = 25.84425 eV 1 --> A + e( 56 - 56) = 26.25154 eV 1 --> A + e( 57 - 58) = 26.48874 eV 2 --> 2 A + e( 59 - 59) = 26.68676 eV 1 --> A + e( 60 - 61) = 27.35708 eV 2 --> 2 A + e( 62 - 62) = 27.73442 eV 1 --> A + e( 63 - 63) = 27.78659 eV 1 --> A + e( 64 - 64) = 27.79401 eV 1 --> A + e( 65 - 65) = 30.50841 eV 1 --> A + e( 66 - 67) = 32.15192 eV 2 --> 2 A + e( 68 - 68) = 32.65952 eV 1 --> A + e( 69 - 69) = 33.72823 eV 1 --> A + e( 70 - 71) = 34.06088 eV 2 --> 2 A + e( 72 - 72) = 34.47073 eV 1 --> A + e( 73 - 73) = 34.57717 eV 1 --> A + e( 74 - 74) = 34.78891 eV 1 --> A + e( 75 - 76) = 35.24546 eV 2 --> 2 A + e( 77 - 77) = 35.73549 eV 1 --> A + e( 78 - 78) = 36.39004 eV 1 --> A + e( 79 - 80) = 36.44515 eV 2 --> 2 A + e( 81 - 81) = 37.51629 eV 1 --> A + e( 82 - 82) = 38.64414 eV 1 --> A + e( 83 - 83) = 39.38640 eV 1 --> A + e( 84 - 84) = 39.69014 eV 1 --> A + e( 85 - 86) = 40.56569 eV 2 --> 2 A + e( 87 - 88) = 41.09454 eV 2 --> 2 A + e( 89 - 90) = 44.18799 eV 2 --> 2 A + e( 91 - 92) = 45.49407 eV 2 --> 2 A + e( 93 - 93) = 46.30807 eV 1 --> A + e( 94 - 94) = 46.41173 eV 1 --> A + e( 95 - 95) = 46.46747 eV 1 --> A + e( 96 - 96) = 46.85628 eV 1 --> A + e( 97 - 97) = 46.98712 eV 1 --> A + e( 98 - 98) = 48.51969 eV 1 --> A + e( 99 -100) = 48.71544 eV 2 --> 2 A + e(101 -101) = 50.99302 eV 1 --> A + e(102 -102) = 52.42907 eV 1 --> A + e(103 -104) = 53.31498 eV 2 --> 2 A + e(105 -105) = 53.47850 eV 1 --> A + e(106 -107) = 53.48066 eV 2 --> 2 A + e(108 -108) = 53.69121 eV 1 --> A + e(109 -110) = 53.70431 eV 2 --> 2 A + e(111 -111) = 54.39085 eV 1 --> A + e(112 -112) = 54.54608 eV 1 --> A + e(113 -113) = 54.91187 eV 1 --> A + e(114 -115) = 55.29275 eV 2 --> 2 A + e(116 -117) = 55.45412 eV 2 --> 2 A + e(118 -118) = 55.51262 eV 1 --> A + e(119 -119) = 56.00956 eV 1 --> A + e(120 -120) = 57.67826 eV 1 --> A + e(121 -121) = 57.68489 eV 1 --> A + e(122 -122) = 57.97803 eV 1 --> A + e(123 -123) = 58.04726 eV 1 --> A + e(124 -125) = 58.09455 eV 2 --> 2 A + e(126 -126) = 58.37085 eV 1 --> A + e(127 -128) = 58.54898 eV 2 --> 2 A + e(129 -129) = 58.65664 eV 1 --> A + e(130 -131) = 60.07054 eV 2 --> 2 A + e(132 -132) = 60.76722 eV 1 --> A + e(133 -133) = 62.77885 eV 1 --> A + e(134 -135) = 63.65986 eV 2 --> 2 A + e(136 -136) = 64.42661 eV 1 --> A + e(137 -138) = 64.72251 eV 2 --> 2 A + e(139 -140) = 65.46180 eV 2 --> 2 A + e(141 -141) = 65.93773 eV 1 --> A + e(142 -142) = 66.83202 eV 1 --> A + e(143 -144) = 67.27055 eV 2 --> 2 A + e(145 -145) = 67.42864 eV 1 --> A + e(146 -147) = 67.93366 eV 2 --> 2 A + e(148 -148) = 67.93872 eV 1 --> A + e(149 -149) = 68.26130 eV 1 --> A + e(150 -150) = 68.27428 eV 1 --> A + e(151 -152) = 68.45233 eV 2 --> 2 A + e(153 -153) = 69.02823 eV 1 --> A + e(154 -154) = 69.76145 eV 1 --> A + e(155 -155) = 70.13296 eV 1 --> A + e(156 -156) = 70.48113 eV 1 --> A + e(157 -157) = 71.13515 eV 1 --> A + e(158 -158) = 71.18977 eV 1 --> A + e(159 -159) = 71.25738 eV 1 --> A + e(160 -160) = 71.54380 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32917, 0.42083, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51731 eV 1 --> A + e( 2 - 3) = -5.51355 eV 2 --> 2 A + e( 4 - 4) = -4.11947 eV 1 --> A + e( 5 - 5) = -2.57428 eV 1 --> A + e( 6 - 6) = -1.37706 eV 1 --> A + e( 7 - 8) = -0.32083 eV 2 --> 2 A + e( 9 - 10) = 2.16207 eV 2 --> 2 A + e( 11 - 11) = 2.92295 eV 1 --> A + e( 12 - 12) = 4.00973 eV 1 --> A + e( 13 - 13) = 4.31097 eV 1 --> A + e( 14 - 15) = 4.82262 eV 2 --> 2 A + e( 16 - 16) = 5.33301 eV 1 --> A + e( 17 - 17) = 5.44796 eV 1 --> A + e( 18 - 18) = 6.61068 eV 1 --> A + e( 19 - 19) = 6.87145 eV 1 --> A + e( 20 - 21) = 7.01114 eV 2 --> 2 A + e( 22 - 23) = 7.05698 eV 2 --> 2 A + e( 24 - 24) = 7.82710 eV 1 --> A + e( 25 - 25) = 8.73887 eV 1 --> A + e( 26 - 26) = 8.89849 eV 1 --> A + e( 27 - 28) = 8.98634 eV 2 --> 2 A + e( 29 - 29) = 9.72406 eV 1 --> A + e( 30 - 31) = 10.10193 eV 2 --> 2 A + e( 32 - 32) = 11.46666 eV 1 --> A + e( 33 - 34) = 19.07299 eV 2 --> 2 A + e( 35 - 35) = 20.42526 eV 1 --> A + e( 36 - 36) = 21.12233 eV 1 --> A + e( 37 - 37) = 21.23883 eV 1 --> A + e( 38 - 38) = 22.29119 eV 1 --> A + e( 39 - 40) = 22.43410 eV 2 --> 2 A + e( 41 - 41) = 22.46827 eV 1 --> A + e( 42 - 42) = 22.69137 eV 1 --> A + e( 43 - 43) = 23.16906 eV 1 --> A + e( 44 - 44) = 23.82767 eV 1 --> A + e( 45 - 46) = 23.96752 eV 2 --> 2 A + e( 47 - 48) = 24.23217 eV 2 --> 2 A + e( 49 - 50) = 24.58835 eV 2 --> 2 A + e( 51 - 52) = 24.86351 eV 2 --> 2 A + e( 53 - 53) = 25.26801 eV 1 --> A + e( 54 - 54) = 25.36046 eV 1 --> A + e( 55 - 55) = 25.81210 eV 1 --> A + e( 56 - 56) = 26.32053 eV 1 --> A + e( 57 - 58) = 26.50983 eV 2 --> 2 A + e( 59 - 59) = 26.74478 eV 1 --> A + e( 60 - 61) = 27.31718 eV 2 --> 2 A + e( 62 - 62) = 27.72382 eV 1 --> A + e( 63 - 63) = 27.73475 eV 1 --> A + e( 64 - 64) = 27.84070 eV 1 --> A + e( 65 - 65) = 30.46941 eV 1 --> A + e( 66 - 67) = 32.17590 eV 2 --> 2 A + e( 68 - 68) = 32.74892 eV 1 --> A + e( 69 - 69) = 33.70599 eV 1 --> A + e( 70 - 71) = 34.05827 eV 2 --> 2 A + e( 72 - 72) = 34.41876 eV 1 --> A + e( 73 - 73) = 34.56364 eV 1 --> A + e( 74 - 74) = 34.82660 eV 1 --> A + e( 75 - 76) = 35.25307 eV 2 --> 2 A + e( 77 - 77) = 35.69582 eV 1 --> A + e( 78 - 78) = 36.38652 eV 1 --> A + e( 79 - 80) = 36.44683 eV 2 --> 2 A + e( 81 - 81) = 37.46147 eV 1 --> A + e( 82 - 82) = 38.59938 eV 1 --> A + e( 83 - 83) = 39.39988 eV 1 --> A + e( 84 - 84) = 39.67851 eV 1 --> A + e( 85 - 86) = 40.64715 eV 2 --> 2 A + e( 87 - 88) = 41.14850 eV 2 --> 2 A + e( 89 - 90) = 44.07011 eV 2 --> 2 A + e( 91 - 92) = 45.44120 eV 2 --> 2 A + e( 93 - 93) = 46.29534 eV 1 --> A + e( 94 - 94) = 46.40218 eV 1 --> A + e( 95 - 95) = 46.48251 eV 1 --> A + e( 96 - 96) = 46.87390 eV 1 --> A + e( 97 - 97) = 46.96993 eV 1 --> A + e( 98 - 98) = 48.62482 eV 1 --> A + e( 99 -100) = 48.81360 eV 2 --> 2 A + e(101 -101) = 50.89711 eV 1 --> A + e(102 -102) = 52.42543 eV 1 --> A + e(103 -104) = 53.30772 eV 2 --> 2 A + e(105 -106) = 53.36996 eV 2 --> 2 A + e(107 -107) = 53.53604 eV 1 --> A + e(108 -108) = 53.70432 eV 1 --> A + e(109 -110) = 53.74790 eV 2 --> 2 A + e(111 -111) = 54.36541 eV 1 --> A + e(112 -112) = 54.54840 eV 1 --> A + e(113 -113) = 54.87742 eV 1 --> A + e(114 -115) = 55.29510 eV 2 --> 2 A + e(116 -116) = 55.43147 eV 1 --> A + e(117 -118) = 55.47129 eV 2 --> 2 A + e(119 -119) = 56.04662 eV 1 --> A + e(120 -120) = 57.66051 eV 1 --> A + e(121 -121) = 57.66753 eV 1 --> A + e(122 -122) = 57.99033 eV 1 --> A + e(123 -123) = 58.05328 eV 1 --> A + e(124 -125) = 58.12128 eV 2 --> 2 A + e(126 -126) = 58.40923 eV 1 --> A + e(127 -128) = 58.55744 eV 2 --> 2 A + e(129 -129) = 58.63697 eV 1 --> A + e(130 -131) = 60.11240 eV 2 --> 2 A + e(132 -132) = 61.00966 eV 1 --> A + e(133 -133) = 62.67975 eV 1 --> A + e(134 -135) = 63.56187 eV 2 --> 2 A + e(136 -136) = 64.35754 eV 1 --> A + e(137 -138) = 64.71197 eV 2 --> 2 A + e(139 -140) = 65.41035 eV 2 --> 2 A + e(141 -141) = 65.79481 eV 1 --> A + e(142 -142) = 66.87281 eV 1 --> A + e(143 -144) = 67.30692 eV 2 --> 2 A + e(145 -145) = 67.47070 eV 1 --> A + e(146 -147) = 67.91028 eV 2 --> 2 A + e(148 -148) = 67.91522 eV 1 --> A + e(149 -149) = 68.29055 eV 1 --> A + e(150 -150) = 68.39799 eV 1 --> A + e(151 -152) = 68.44025 eV 2 --> 2 A + e(153 -153) = 69.01231 eV 1 --> A + e(154 -154) = 69.89985 eV 1 --> A + e(155 -155) = 70.22783 eV 1 --> A + e(156 -156) = 70.53893 eV 1 --> A + e(157 -157) = 71.08138 eV 1 --> A + e(158 -158) = 71.20461 eV 1 --> A + e(159 -159) = 71.28722 eV 1 --> A + e(160 -160) = 71.55934 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.41667, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52390 eV 1 --> A + e( 2 - 3) = -5.52004 eV 2 --> 2 A + e( 4 - 4) = -4.05362 eV 1 --> A + e( 5 - 5) = -2.64823 eV 1 --> A + e( 6 - 6) = -1.38326 eV 1 --> A + e( 7 - 8) = -0.28689 eV 2 --> 2 A + e( 9 - 10) = 2.12336 eV 2 --> 2 A + e( 11 - 11) = 2.92127 eV 1 --> A + e( 12 - 12) = 4.07001 eV 1 --> A + e( 13 - 13) = 4.30564 eV 1 --> A + e( 14 - 15) = 4.84568 eV 2 --> 2 A + e( 16 - 16) = 5.37756 eV 1 --> A + e( 17 - 17) = 5.38492 eV 1 --> A + e( 18 - 18) = 6.54732 eV 1 --> A + e( 19 - 19) = 6.87114 eV 1 --> A + e( 20 - 21) = 6.97753 eV 2 --> 2 A + e( 22 - 23) = 7.05627 eV 2 --> 2 A + e( 24 - 24) = 7.82546 eV 1 --> A + e( 25 - 25) = 8.78394 eV 1 --> A + e( 26 - 26) = 8.93011 eV 1 --> A + e( 27 - 28) = 9.04413 eV 2 --> 2 A + e( 29 - 29) = 9.68045 eV 1 --> A + e( 30 - 31) = 10.07260 eV 2 --> 2 A + e( 32 - 32) = 11.49672 eV 1 --> A + e( 33 - 34) = 19.04295 eV 2 --> 2 A + e( 35 - 35) = 20.38259 eV 1 --> A + e( 36 - 36) = 21.18781 eV 1 --> A + e( 37 - 37) = 21.29151 eV 1 --> A + e( 38 - 38) = 22.25470 eV 1 --> A + e( 39 - 40) = 22.46337 eV 2 --> 2 A + e( 41 - 41) = 22.50283 eV 1 --> A + e( 42 - 42) = 22.61478 eV 1 --> A + e( 43 - 43) = 23.14188 eV 1 --> A + e( 44 - 44) = 23.77672 eV 1 --> A + e( 45 - 46) = 23.94407 eV 2 --> 2 A + e( 47 - 48) = 24.26717 eV 2 --> 2 A + e( 49 - 50) = 24.57381 eV 2 --> 2 A + e( 51 - 52) = 24.84431 eV 2 --> 2 A + e( 53 - 53) = 25.28451 eV 1 --> A + e( 54 - 54) = 25.40142 eV 1 --> A + e( 55 - 55) = 25.78048 eV 1 --> A + e( 56 - 56) = 26.38945 eV 1 --> A + e( 57 - 58) = 26.53353 eV 2 --> 2 A + e( 59 - 59) = 26.79872 eV 1 --> A + e( 60 - 61) = 27.27652 eV 2 --> 2 A + e( 62 - 62) = 27.68080 eV 1 --> A + e( 63 - 63) = 27.71381 eV 1 --> A + e( 64 - 64) = 27.88474 eV 1 --> A + e( 65 - 65) = 30.43346 eV 1 --> A + e( 66 - 67) = 32.19809 eV 2 --> 2 A + e( 68 - 68) = 32.83852 eV 1 --> A + e( 69 - 69) = 33.68482 eV 1 --> A + e( 70 - 71) = 34.05589 eV 2 --> 2 A + e( 72 - 72) = 34.36430 eV 1 --> A + e( 73 - 73) = 34.55132 eV 1 --> A + e( 74 - 74) = 34.86449 eV 1 --> A + e( 75 - 76) = 35.26005 eV 2 --> 2 A + e( 77 - 77) = 35.65598 eV 1 --> A + e( 78 - 78) = 36.38288 eV 1 --> A + e( 79 - 80) = 36.44892 eV 2 --> 2 A + e( 81 - 81) = 37.41137 eV 1 --> A + e( 82 - 82) = 38.55850 eV 1 --> A + e( 83 - 83) = 39.41345 eV 1 --> A + e( 84 - 84) = 39.66692 eV 1 --> A + e( 85 - 86) = 40.72724 eV 2 --> 2 A + e( 87 - 88) = 41.19962 eV 2 --> 2 A + e( 89 - 90) = 43.95681 eV 2 --> 2 A + e( 91 - 92) = 45.39073 eV 2 --> 2 A + e( 93 - 93) = 46.28384 eV 1 --> A + e( 94 - 94) = 46.39349 eV 1 --> A + e( 95 - 95) = 46.49858 eV 1 --> A + e( 96 - 96) = 46.89021 eV 1 --> A + e( 97 - 97) = 46.95084 eV 1 --> A + e( 98 - 98) = 48.73028 eV 1 --> A + e( 99 -100) = 48.90820 eV 2 --> 2 A + e(101 -101) = 50.80031 eV 1 --> A + e(102 -102) = 52.42237 eV 1 --> A + e(103 -104) = 53.26107 eV 2 --> 2 A + e(105 -106) = 53.30342 eV 2 --> 2 A + e(107 -107) = 53.59676 eV 1 --> A + e(108 -108) = 53.71645 eV 1 --> A + e(109 -110) = 53.78756 eV 2 --> 2 A + e(111 -111) = 54.34295 eV 1 --> A + e(112 -112) = 54.55356 eV 1 --> A + e(113 -113) = 54.83961 eV 1 --> A + e(114 -115) = 55.29847 eV 2 --> 2 A + e(116 -116) = 55.35385 eV 1 --> A + e(117 -118) = 55.48864 eV 2 --> 2 A + e(119 -119) = 56.08064 eV 1 --> A + e(120 -120) = 57.64456 eV 1 --> A + e(121 -121) = 57.65155 eV 1 --> A + e(122 -122) = 57.93669 eV 1 --> A + e(123 -123) = 58.12593 eV 1 --> A + e(124 -125) = 58.14603 eV 2 --> 2 A + e(126 -126) = 58.44577 eV 1 --> A + e(127 -128) = 58.56503 eV 2 --> 2 A + e(129 -129) = 58.61921 eV 1 --> A + e(130 -131) = 60.15205 eV 2 --> 2 A + e(132 -132) = 61.25177 eV 1 --> A + e(133 -133) = 62.58631 eV 1 --> A + e(134 -135) = 63.46803 eV 2 --> 2 A + e(136 -136) = 64.29368 eV 1 --> A + e(137 -138) = 64.70249 eV 2 --> 2 A + e(139 -140) = 65.36302 eV 2 --> 2 A + e(141 -141) = 65.63887 eV 1 --> A + e(142 -142) = 66.91079 eV 1 --> A + e(143 -144) = 67.34142 eV 2 --> 2 A + e(145 -145) = 67.50711 eV 1 --> A + e(146 -147) = 67.88881 eV 2 --> 2 A + e(148 -148) = 67.89283 eV 1 --> A + e(149 -149) = 68.31878 eV 1 --> A + e(150 -151) = 68.42990 eV 2 --> 2 A + e(152 -152) = 68.51172 eV 1 --> A + e(153 -153) = 69.00152 eV 1 --> A + e(154 -154) = 70.04744 eV 1 --> A + e(155 -155) = 70.31991 eV 1 --> A + e(156 -156) = 70.59178 eV 1 --> A + e(157 -157) = 71.03201 eV 1 --> A + e(158 -158) = 71.15664 eV 1 --> A + e(159 -159) = 71.38060 eV 1 --> A + e(160 -160) = 71.57287 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.41250, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52986 eV 1 --> A + e( 2 - 3) = -5.52591 eV 2 --> 2 A + e( 4 - 4) = -3.98729 eV 1 --> A + e( 5 - 5) = -2.72192 eV 1 --> A + e( 6 - 6) = -1.38888 eV 1 --> A + e( 7 - 8) = -0.25509 eV 2 --> 2 A + e( 9 - 10) = 2.08710 eV 2 --> 2 A + e( 11 - 11) = 2.91973 eV 1 --> A + e( 12 - 12) = 4.13079 eV 1 --> A + e( 13 - 13) = 4.30080 eV 1 --> A + e( 14 - 15) = 4.86752 eV 2 --> 2 A + e( 16 - 16) = 5.30762 eV 1 --> A + e( 17 - 17) = 5.43751 eV 1 --> A + e( 18 - 18) = 6.48439 eV 1 --> A + e( 19 - 19) = 6.87084 eV 1 --> A + e( 20 - 21) = 6.94630 eV 2 --> 2 A + e( 22 - 23) = 7.05549 eV 2 --> 2 A + e( 24 - 24) = 7.82397 eV 1 --> A + e( 25 - 25) = 8.82906 eV 1 --> A + e( 26 - 26) = 8.95898 eV 1 --> A + e( 27 - 28) = 9.10017 eV 2 --> 2 A + e( 29 - 29) = 9.63666 eV 1 --> A + e( 30 - 31) = 10.04266 eV 2 --> 2 A + e( 32 - 32) = 11.52413 eV 1 --> A + e( 33 - 34) = 19.01550 eV 2 --> 2 A + e( 35 - 35) = 20.34371 eV 1 --> A + e( 36 - 36) = 21.25389 eV 1 --> A + e( 37 - 37) = 21.34126 eV 1 --> A + e( 38 - 38) = 22.22145 eV 1 --> A + e( 39 - 40) = 22.49115 eV 2 --> 2 A + e( 41 - 41) = 22.53730 eV 1 --> A + e( 42 - 42) = 22.53863 eV 1 --> A + e( 43 - 43) = 23.11400 eV 1 --> A + e( 44 - 44) = 23.72855 eV 1 --> A + e( 45 - 46) = 23.92125 eV 2 --> 2 A + e( 47 - 48) = 24.30136 eV 2 --> 2 A + e( 49 - 50) = 24.56094 eV 2 --> 2 A + e( 51 - 52) = 24.82418 eV 2 --> 2 A + e( 53 - 53) = 25.30196 eV 1 --> A + e( 54 - 54) = 25.43925 eV 1 --> A + e( 55 - 55) = 25.74943 eV 1 --> A + e( 56 - 56) = 26.45828 eV 1 --> A + e( 57 - 58) = 26.55878 eV 2 --> 2 A + e( 59 - 59) = 26.84832 eV 1 --> A + e( 60 - 61) = 27.23606 eV 2 --> 2 A + e( 62 - 62) = 27.62497 eV 1 --> A + e( 63 - 63) = 27.70439 eV 1 --> A + e( 64 - 64) = 27.92506 eV 1 --> A + e( 65 - 65) = 30.40052 eV 1 --> A + e( 66 - 67) = 32.21840 eV 2 --> 2 A + e( 68 - 68) = 32.92803 eV 1 --> A + e( 69 - 69) = 33.66491 eV 1 --> A + e( 70 - 71) = 34.05374 eV 2 --> 2 A + e( 72 - 72) = 34.30736 eV 1 --> A + e( 73 - 73) = 34.54014 eV 1 --> A + e( 74 - 74) = 34.90259 eV 1 --> A + e( 75 - 76) = 35.26635 eV 2 --> 2 A + e( 77 - 77) = 35.61599 eV 1 --> A + e( 78 - 78) = 36.37916 eV 1 --> A + e( 79 - 80) = 36.45077 eV 2 --> 2 A + e( 81 - 81) = 37.36600 eV 1 --> A + e( 82 - 82) = 38.52144 eV 1 --> A + e( 83 - 83) = 39.42705 eV 1 --> A + e( 84 - 84) = 39.65535 eV 1 --> A + e( 85 - 86) = 40.80530 eV 2 --> 2 A + e( 87 - 88) = 41.24759 eV 2 --> 2 A + e( 89 - 90) = 43.84871 eV 2 --> 2 A + e( 91 - 92) = 45.34307 eV 2 --> 2 A + e( 93 - 93) = 46.27343 eV 1 --> A + e( 94 - 94) = 46.38565 eV 1 --> A + e( 95 - 95) = 46.51568 eV 1 --> A + e( 96 - 96) = 46.90507 eV 1 --> A + e( 97 - 97) = 46.93012 eV 1 --> A + e( 98 - 98) = 48.83600 eV 1 --> A + e( 99 -100) = 48.99829 eV 2 --> 2 A + e(101 -101) = 50.70263 eV 1 --> A + e(102 -102) = 52.41968 eV 1 --> A + e(103 -104) = 53.16027 eV 2 --> 2 A + e(105 -106) = 53.29658 eV 2 --> 2 A + e(107 -107) = 53.66026 eV 1 --> A + e(108 -108) = 53.72756 eV 1 --> A + e(109 -110) = 53.82317 eV 2 --> 2 A + e(111 -111) = 54.32256 eV 1 --> A + e(112 -112) = 54.56165 eV 1 --> A + e(113 -113) = 54.79836 eV 1 --> A + e(114 -114) = 55.27983 eV 1 --> A + e(115 -116) = 55.30236 eV 2 --> 2 A + e(117 -118) = 55.50597 eV 2 --> 2 A + e(119 -119) = 56.11157 eV 1 --> A + e(120 -120) = 57.63054 eV 1 --> A + e(121 -121) = 57.63697 eV 1 --> A + e(122 -122) = 57.88659 eV 1 --> A + e(123 -124) = 58.16857 eV 2 --> 2 A + e(125 -125) = 58.19467 eV 1 --> A + e(126 -126) = 58.47965 eV 1 --> A + e(127 -128) = 58.57180 eV 2 --> 2 A + e(129 -129) = 58.60305 eV 1 --> A + e(130 -131) = 60.19003 eV 2 --> 2 A + e(132 -132) = 61.49343 eV 1 --> A + e(133 -133) = 62.49883 eV 1 --> A + e(134 -135) = 63.37942 eV 2 --> 2 A + e(136 -136) = 64.23499 eV 1 --> A + e(137 -138) = 64.69393 eV 2 --> 2 A + e(139 -140) = 65.31995 eV 2 --> 2 A + e(141 -141) = 65.47117 eV 1 --> A + e(142 -142) = 66.94532 eV 1 --> A + e(143 -144) = 67.37373 eV 2 --> 2 A + e(145 -145) = 67.53872 eV 1 --> A + e(146 -147) = 67.86923 eV 2 --> 2 A + e(148 -148) = 67.87151 eV 1 --> A + e(149 -149) = 68.34451 eV 1 --> A + e(150 -151) = 68.42116 eV 2 --> 2 A + e(152 -152) = 68.61477 eV 1 --> A + e(153 -153) = 68.99602 eV 1 --> A + e(154 -154) = 70.20326 eV 1 --> A + e(155 -155) = 70.40734 eV 1 --> A + e(156 -156) = 70.63954 eV 1 --> A + e(157 -157) = 70.98709 eV 1 --> A + e(158 -158) = 71.11366 eV 1 --> A + e(159 -159) = 71.46929 eV 1 --> A + e(160 -160) = 71.58449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.40833, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53519 eV 1 --> A + e( 2 - 3) = -5.53117 eV 2 --> 2 A + e( 4 - 4) = -3.92050 eV 1 --> A + e( 5 - 5) = -2.79532 eV 1 --> A + e( 6 - 6) = -1.39390 eV 1 --> A + e( 7 - 8) = -0.22565 eV 2 --> 2 A + e( 9 - 10) = 2.05365 eV 2 --> 2 A + e( 11 - 11) = 2.91833 eV 1 --> A + e( 12 - 12) = 4.19208 eV 1 --> A + e( 13 - 13) = 4.29648 eV 1 --> A + e( 14 - 15) = 4.88790 eV 2 --> 2 A + e( 16 - 16) = 5.23814 eV 1 --> A + e( 17 - 17) = 5.49118 eV 1 --> A + e( 18 - 18) = 6.42188 eV 1 --> A + e( 19 - 19) = 6.87073 eV 1 --> A + e( 20 - 21) = 6.91752 eV 2 --> 2 A + e( 22 - 23) = 7.05485 eV 2 --> 2 A + e( 24 - 24) = 7.82287 eV 1 --> A + e( 25 - 25) = 8.87451 eV 1 --> A + e( 26 - 26) = 8.98503 eV 1 --> A + e( 27 - 28) = 9.15464 eV 2 --> 2 A + e( 29 - 29) = 9.59268 eV 1 --> A + e( 30 - 31) = 10.01231 eV 2 --> 2 A + e( 32 - 32) = 11.55048 eV 1 --> A + e( 33 - 34) = 18.99078 eV 2 --> 2 A + e( 35 - 35) = 20.30870 eV 1 --> A + e( 36 - 36) = 21.32058 eV 1 --> A + e( 37 - 37) = 21.38771 eV 1 --> A + e( 38 - 38) = 22.19182 eV 1 --> A + e( 39 - 39) = 22.46309 eV 1 --> A + e( 40 - 41) = 22.51729 eV 2 --> 2 A + e( 42 - 42) = 22.57203 eV 1 --> A + e( 43 - 43) = 23.08547 eV 1 --> A + e( 44 - 44) = 23.68406 eV 1 --> A + e( 45 - 46) = 23.89887 eV 2 --> 2 A + e( 47 - 48) = 24.33458 eV 2 --> 2 A + e( 49 - 50) = 24.55000 eV 2 --> 2 A + e( 51 - 52) = 24.80408 eV 2 --> 2 A + e( 53 - 53) = 25.32032 eV 1 --> A + e( 54 - 54) = 25.47377 eV 1 --> A + e( 55 - 55) = 25.71970 eV 1 --> A + e( 56 - 56) = 26.52698 eV 1 --> A + e( 57 - 58) = 26.58559 eV 2 --> 2 A + e( 59 - 59) = 26.89337 eV 1 --> A + e( 60 - 61) = 27.19594 eV 2 --> 2 A + e( 62 - 62) = 27.56893 eV 1 --> A + e( 63 - 63) = 27.69565 eV 1 --> A + e( 64 - 64) = 27.96151 eV 1 --> A + e( 65 - 65) = 30.37070 eV 1 --> A + e( 66 - 67) = 32.23634 eV 2 --> 2 A + e( 68 - 68) = 33.01718 eV 1 --> A + e( 69 - 69) = 33.64650 eV 1 --> A + e( 70 - 71) = 34.05182 eV 2 --> 2 A + e( 72 - 72) = 34.24798 eV 1 --> A + e( 73 - 73) = 34.53015 eV 1 --> A + e( 74 - 74) = 34.94090 eV 1 --> A + e( 75 - 76) = 35.27202 eV 2 --> 2 A + e( 77 - 77) = 35.57672 eV 1 --> A + e( 78 - 78) = 36.37548 eV 1 --> A + e( 79 - 80) = 36.45315 eV 2 --> 2 A + e( 81 - 81) = 37.32539 eV 1 --> A + e( 82 - 82) = 38.48823 eV 1 --> A + e( 83 - 83) = 39.44067 eV 1 --> A + e( 84 - 84) = 39.64422 eV 1 --> A + e( 85 - 86) = 40.88053 eV 2 --> 2 A + e( 87 - 88) = 41.29242 eV 2 --> 2 A + e( 89 - 90) = 43.74664 eV 2 --> 2 A + e( 91 - 92) = 45.29867 eV 2 --> 2 A + e( 93 - 93) = 46.26416 eV 1 --> A + e( 94 - 94) = 46.37869 eV 1 --> A + e( 95 - 95) = 46.53403 eV 1 --> A + e( 96 - 96) = 46.90804 eV 1 --> A + e( 97 - 97) = 46.91844 eV 1 --> A + e( 98 - 98) = 48.94191 eV 1 --> A + e( 99 -100) = 49.08327 eV 2 --> 2 A + e(101 -101) = 50.60408 eV 1 --> A + e(102 -102) = 52.41733 eV 1 --> A + e(103 -104) = 53.06490 eV 2 --> 2 A + e(105 -106) = 53.29095 eV 2 --> 2 A + e(107 -107) = 53.72610 eV 1 --> A + e(108 -108) = 53.73762 eV 1 --> A + e(109 -110) = 53.85483 eV 2 --> 2 A + e(111 -111) = 54.30425 eV 1 --> A + e(112 -112) = 54.57273 eV 1 --> A + e(113 -113) = 54.75367 eV 1 --> A + e(114 -114) = 55.20977 eV 1 --> A + e(115 -116) = 55.30648 eV 2 --> 2 A + e(117 -118) = 55.52293 eV 2 --> 2 A + e(119 -119) = 56.13937 eV 1 --> A + e(120 -120) = 57.61859 eV 1 --> A + e(121 -121) = 57.62384 eV 1 --> A + e(122 -122) = 57.84025 eV 1 --> A + e(123 -124) = 58.18846 eV 2 --> 2 A + e(125 -125) = 58.26019 eV 1 --> A + e(126 -126) = 58.51065 eV 1 --> A + e(127 -128) = 58.57778 eV 2 --> 2 A + e(129 -129) = 58.58853 eV 1 --> A + e(130 -131) = 60.22595 eV 2 --> 2 A + e(132 -132) = 61.73449 eV 1 --> A + e(133 -133) = 62.41794 eV 1 --> A + e(134 -135) = 63.29682 eV 2 --> 2 A + e(136 -136) = 64.18172 eV 1 --> A + e(137 -138) = 64.68631 eV 2 --> 2 A + e(139 -140) = 65.28107 eV 2 --> 2 A + e(141 -141) = 65.29366 eV 1 --> A + e(142 -142) = 66.97636 eV 1 --> A + e(143 -144) = 67.40401 eV 2 --> 2 A + e(145 -145) = 67.56709 eV 1 --> A + e(146 -146) = 67.85119 eV 1 --> A + e(147 -148) = 67.85165 eV 2 --> 2 A + e(149 -149) = 68.36767 eV 1 --> A + e(150 -151) = 68.41305 eV 2 --> 2 A + e(152 -152) = 68.70651 eV 1 --> A + e(153 -153) = 68.99544 eV 1 --> A + e(154 -154) = 70.36712 eV 1 --> A + e(155 -155) = 70.48891 eV 1 --> A + e(156 -156) = 70.68229 eV 1 --> A + e(157 -157) = 70.94674 eV 1 --> A + e(158 -158) = 71.07571 eV 1 --> A + e(159 -159) = 71.55259 eV 1 --> A + e(160 -160) = 71.59383 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34583, 0.40417, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53989 eV 1 --> A + e( 2 - 3) = -5.53581 eV 2 --> 2 A + e( 4 - 4) = -3.85325 eV 1 --> A + e( 5 - 5) = -2.86842 eV 1 --> A + e( 6 - 6) = -1.39833 eV 1 --> A + e( 7 - 8) = -0.19888 eV 2 --> 2 A + e( 9 - 10) = 2.02314 eV 2 --> 2 A + e( 11 - 11) = 2.91708 eV 1 --> A + e( 12 - 12) = 4.25387 eV 1 --> A + e( 13 - 13) = 4.29266 eV 1 --> A + e( 14 - 15) = 4.90656 eV 2 --> 2 A + e( 16 - 16) = 5.16912 eV 1 --> A + e( 17 - 17) = 5.54510 eV 1 --> A + e( 18 - 18) = 6.35983 eV 1 --> A + e( 19 - 19) = 6.87047 eV 1 --> A + e( 20 - 21) = 6.89163 eV 2 --> 2 A + e( 22 - 23) = 7.05407 eV 2 --> 2 A + e( 24 - 24) = 7.82167 eV 1 --> A + e( 25 - 25) = 8.91969 eV 1 --> A + e( 26 - 26) = 9.00819 eV 1 --> A + e( 27 - 28) = 9.20626 eV 2 --> 2 A + e( 29 - 29) = 9.54855 eV 1 --> A + e( 30 - 31) = 9.98172 eV 2 --> 2 A + e( 32 - 32) = 11.57243 eV 1 --> A + e( 33 - 34) = 18.96875 eV 2 --> 2 A + e( 35 - 35) = 20.27763 eV 1 --> A + e( 36 - 36) = 21.38787 eV 1 --> A + e( 37 - 37) = 21.43034 eV 1 --> A + e( 38 - 38) = 22.16522 eV 1 --> A + e( 39 - 39) = 22.38785 eV 1 --> A + e( 40 - 41) = 22.54130 eV 2 --> 2 A + e( 42 - 42) = 22.60625 eV 1 --> A + e( 43 - 43) = 23.05634 eV 1 --> A + e( 44 - 44) = 23.64272 eV 1 --> A + e( 45 - 46) = 23.87839 eV 2 --> 2 A + e( 47 - 48) = 24.36654 eV 2 --> 2 A + e( 49 - 50) = 24.54094 eV 2 --> 2 A + e( 51 - 52) = 24.78219 eV 2 --> 2 A + e( 53 - 53) = 25.33957 eV 1 --> A + e( 54 - 54) = 25.50477 eV 1 --> A + e( 55 - 55) = 25.68978 eV 1 --> A + e( 56 - 56) = 26.59552 eV 1 --> A + e( 57 - 58) = 26.61335 eV 2 --> 2 A + e( 59 - 59) = 26.93365 eV 1 --> A + e( 60 - 61) = 27.15634 eV 2 --> 2 A + e( 62 - 62) = 27.50993 eV 1 --> A + e( 63 - 63) = 27.68766 eV 1 --> A + e( 64 - 64) = 27.99399 eV 1 --> A + e( 65 - 65) = 30.34411 eV 1 --> A + e( 66 - 67) = 32.25268 eV 2 --> 2 A + e( 68 - 68) = 33.10573 eV 1 --> A + e( 69 - 69) = 33.62967 eV 1 --> A + e( 70 - 71) = 34.05012 eV 2 --> 2 A + e( 72 - 72) = 34.18616 eV 1 --> A + e( 73 - 73) = 34.52129 eV 1 --> A + e( 74 - 74) = 34.97940 eV 1 --> A + e( 75 - 76) = 35.27700 eV 2 --> 2 A + e( 77 - 77) = 35.53656 eV 1 --> A + e( 78 - 78) = 36.37193 eV 1 --> A + e( 79 - 80) = 36.45455 eV 2 --> 2 A + e( 81 - 81) = 37.28954 eV 1 --> A + e( 82 - 82) = 38.45891 eV 1 --> A + e( 83 - 83) = 39.45425 eV 1 --> A + e( 84 - 84) = 39.63257 eV 1 --> A + e( 85 - 86) = 40.95195 eV 2 --> 2 A + e( 87 - 88) = 41.33279 eV 2 --> 2 A + e( 89 - 90) = 43.65150 eV 2 --> 2 A + e( 91 - 92) = 45.25814 eV 2 --> 2 A + e( 93 - 93) = 46.25592 eV 1 --> A + e( 94 - 94) = 46.37253 eV 1 --> A + e( 95 - 95) = 46.55312 eV 1 --> A + e( 96 - 96) = 46.88486 eV 1 --> A + e( 97 - 97) = 46.93032 eV 1 --> A + e( 98 - 98) = 49.04794 eV 1 --> A + e( 99 -100) = 49.16177 eV 2 --> 2 A + e(101 -101) = 50.50465 eV 1 --> A + e(102 -102) = 52.41531 eV 1 --> A + e(103 -104) = 52.97667 eV 2 --> 2 A + e(105 -106) = 53.28590 eV 2 --> 2 A + e(107 -107) = 53.74658 eV 1 --> A + e(108 -108) = 53.79382 eV 1 --> A + e(109 -110) = 53.88232 eV 2 --> 2 A + e(111 -111) = 54.28804 eV 1 --> A + e(112 -112) = 54.58688 eV 1 --> A + e(113 -113) = 54.70555 eV 1 --> A + e(114 -114) = 55.14304 eV 1 --> A + e(115 -116) = 55.31058 eV 2 --> 2 A + e(117 -118) = 55.53916 eV 2 --> 2 A + e(119 -119) = 56.16400 eV 1 --> A + e(120 -120) = 57.60888 eV 1 --> A + e(121 -121) = 57.61217 eV 1 --> A + e(122 -122) = 57.79782 eV 1 --> A + e(123 -124) = 58.20634 eV 2 --> 2 A + e(125 -125) = 58.31917 eV 1 --> A + e(126 -126) = 58.53858 eV 1 --> A + e(127 -127) = 58.57567 eV 1 --> A + e(128 -129) = 58.58299 eV 2 --> 2 A + e(130 -131) = 60.25950 eV 2 --> 2 A + e(132 -132) = 61.97479 eV 1 --> A + e(133 -133) = 62.34428 eV 1 --> A + e(134 -135) = 63.22111 eV 2 --> 2 A + e(136 -136) = 64.13409 eV 1 --> A + e(137 -138) = 64.67959 eV 2 --> 2 A + e(139 -139) = 65.10624 eV 1 --> A + e(140 -141) = 65.24678 eV 2 --> 2 A + e(142 -142) = 67.00386 eV 1 --> A + e(143 -144) = 67.43084 eV 2 --> 2 A + e(145 -145) = 67.59142 eV 1 --> A + e(146 -146) = 67.83180 eV 1 --> A + e(147 -148) = 67.83599 eV 2 --> 2 A + e(149 -149) = 68.38823 eV 1 --> A + e(150 -151) = 68.40723 eV 2 --> 2 A + e(152 -152) = 68.78650 eV 1 --> A + e(153 -153) = 68.99871 eV 1 --> A + e(154 -154) = 70.53687 eV 1 --> A + e(155 -155) = 70.56370 eV 1 --> A + e(156 -156) = 70.71992 eV 1 --> A + e(157 -157) = 70.91093 eV 1 --> A + e(158 -158) = 71.04264 eV 1 --> A + e(159 -160) = 71.60199 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.40000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54397 eV 1 --> A + e( 2 - 3) = -5.53983 eV 2 --> 2 A + e( 4 - 4) = -3.78555 eV 1 --> A + e( 5 - 5) = -2.94121 eV 1 --> A + e( 6 - 6) = -1.40217 eV 1 --> A + e( 7 - 8) = -0.17500 eV 2 --> 2 A + e( 9 - 10) = 1.99611 eV 2 --> 2 A + e( 11 - 11) = 2.91598 eV 1 --> A + e( 12 - 12) = 4.28935 eV 1 --> A + e( 13 - 13) = 4.31616 eV 1 --> A + e( 14 - 15) = 4.92330 eV 2 --> 2 A + e( 16 - 16) = 5.10056 eV 1 --> A + e( 17 - 17) = 5.59965 eV 1 --> A + e( 18 - 18) = 6.29823 eV 1 --> A + e( 19 - 20) = 6.86894 eV 2 --> 2 A + e( 21 - 21) = 6.87024 eV 1 --> A + e( 22 - 23) = 7.05333 eV 2 --> 2 A + e( 24 - 24) = 7.82063 eV 1 --> A + e( 25 - 25) = 8.96489 eV 1 --> A + e( 26 - 26) = 9.02839 eV 1 --> A + e( 27 - 28) = 9.25504 eV 2 --> 2 A + e( 29 - 29) = 9.50425 eV 1 --> A + e( 30 - 31) = 9.95133 eV 2 --> 2 A + e( 32 - 32) = 11.59157 eV 1 --> A + e( 33 - 34) = 18.94952 eV 2 --> 2 A + e( 35 - 35) = 20.25057 eV 1 --> A + e( 36 - 36) = 21.45575 eV 1 --> A + e( 37 - 37) = 21.46869 eV 1 --> A + e( 38 - 38) = 22.14206 eV 1 --> A + e( 39 - 39) = 22.31308 eV 1 --> A + e( 40 - 41) = 22.56299 eV 2 --> 2 A + e( 42 - 42) = 22.64031 eV 1 --> A + e( 43 - 43) = 23.02664 eV 1 --> A + e( 44 - 44) = 23.60548 eV 1 --> A + e( 45 - 46) = 23.86022 eV 2 --> 2 A + e( 47 - 48) = 24.39675 eV 2 --> 2 A + e( 49 - 50) = 24.53436 eV 2 --> 2 A + e( 51 - 52) = 24.75947 eV 2 --> 2 A + e( 53 - 53) = 25.35967 eV 1 --> A + e( 54 - 54) = 25.53207 eV 1 --> A + e( 55 - 55) = 25.66044 eV 1 --> A + e( 56 - 57) = 26.64202 eV 2 --> 2 A + e( 58 - 58) = 26.66387 eV 1 --> A + e( 59 - 59) = 26.96898 eV 1 --> A + e( 60 - 61) = 27.11757 eV 2 --> 2 A + e( 62 - 62) = 27.44961 eV 1 --> A + e( 63 - 63) = 27.68052 eV 1 --> A + e( 64 - 64) = 28.02237 eV 1 --> A + e( 65 - 65) = 30.32085 eV 1 --> A + e( 66 - 67) = 32.26738 eV 2 --> 2 A + e( 68 - 68) = 33.19346 eV 1 --> A + e( 69 - 69) = 33.61467 eV 1 --> A + e( 70 - 71) = 34.04866 eV 2 --> 2 A + e( 72 - 72) = 34.12197 eV 1 --> A + e( 73 - 73) = 34.51359 eV 1 --> A + e( 74 - 74) = 35.01809 eV 1 --> A + e( 75 - 76) = 35.28132 eV 2 --> 2 A + e( 77 - 77) = 35.49636 eV 1 --> A + e( 78 - 78) = 36.36861 eV 1 --> A + e( 79 - 80) = 36.45635 eV 2 --> 2 A + e( 81 - 81) = 37.25847 eV 1 --> A + e( 82 - 82) = 38.43350 eV 1 --> A + e( 83 - 83) = 39.46779 eV 1 --> A + e( 84 - 84) = 39.62083 eV 1 --> A + e( 85 - 86) = 41.01842 eV 2 --> 2 A + e( 87 - 88) = 41.36939 eV 2 --> 2 A + e( 89 - 90) = 43.56448 eV 2 --> 2 A + e( 91 - 92) = 45.22199 eV 2 --> 2 A + e( 93 - 93) = 46.24877 eV 1 --> A + e( 94 - 94) = 46.36720 eV 1 --> A + e( 95 - 95) = 46.57318 eV 1 --> A + e( 96 - 96) = 46.86081 eV 1 --> A + e( 97 - 97) = 46.94065 eV 1 --> A + e( 98 - 98) = 49.15401 eV 1 --> A + e( 99 -100) = 49.23302 eV 2 --> 2 A + e(101 -101) = 50.40440 eV 1 --> A + e(102 -102) = 52.41360 eV 1 --> A + e(103 -104) = 52.89677 eV 2 --> 2 A + e(105 -106) = 53.28146 eV 2 --> 2 A + e(107 -107) = 53.75440 eV 1 --> A + e(108 -108) = 53.86300 eV 1 --> A + e(109 -110) = 53.90598 eV 2 --> 2 A + e(111 -111) = 54.27396 eV 1 --> A + e(112 -112) = 54.60417 eV 1 --> A + e(113 -113) = 54.65408 eV 1 --> A + e(114 -114) = 55.08000 eV 1 --> A + e(115 -116) = 55.31447 eV 2 --> 2 A + e(117 -118) = 55.55436 eV 2 --> 2 A + e(119 -119) = 56.18542 eV 1 --> A + e(120 -120) = 57.60157 eV 1 --> A + e(121 -121) = 57.60201 eV 1 --> A + e(122 -122) = 57.75942 eV 1 --> A + e(123 -124) = 58.22183 eV 2 --> 2 A + e(125 -125) = 58.37223 eV 1 --> A + e(126 -126) = 58.56323 eV 1 --> A + e(127 -127) = 58.56448 eV 1 --> A + e(128 -129) = 58.58747 eV 2 --> 2 A + e(130 -131) = 60.29018 eV 2 --> 2 A + e(132 -132) = 62.21416 eV 1 --> A + e(133 -133) = 62.27852 eV 1 --> A + e(134 -135) = 63.15321 eV 2 --> 2 A + e(136 -136) = 64.09232 eV 1 --> A + e(137 -138) = 64.67377 eV 2 --> 2 A + e(139 -139) = 64.91073 eV 1 --> A + e(140 -141) = 65.21718 eV 2 --> 2 A + e(142 -142) = 67.02778 eV 1 --> A + e(143 -144) = 67.45474 eV 2 --> 2 A + e(145 -145) = 67.61314 eV 1 --> A + e(146 -146) = 67.81329 eV 1 --> A + e(147 -148) = 67.82236 eV 2 --> 2 A + e(149 -150) = 68.40321 eV 2 --> 2 A + e(151 -151) = 68.40614 eV 1 --> A + e(152 -152) = 68.85454 eV 1 --> A + e(153 -153) = 69.00496 eV 1 --> A + e(154 -154) = 70.63119 eV 1 --> A + e(155 -155) = 70.71241 eV 1 --> A + e(156 -156) = 70.75250 eV 1 --> A + e(157 -157) = 70.87977 eV 1 --> A + e(158 -158) = 71.01408 eV 1 --> A + e(159 -160) = 71.60867 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35417, 0.39583, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54742 eV 1 --> A + e( 2 - 3) = -5.54322 eV 2 --> 2 A + e( 4 - 4) = -3.71739 eV 1 --> A + e( 5 - 5) = -3.01346 eV 1 --> A + e( 6 - 6) = -1.40542 eV 1 --> A + e( 7 - 8) = -0.15428 eV 2 --> 2 A + e( 9 - 10) = 1.97254 eV 2 --> 2 A + e( 11 - 11) = 2.91505 eV 1 --> A + e( 12 - 12) = 4.28655 eV 1 --> A + e( 13 - 13) = 4.37864 eV 1 --> A + e( 14 - 15) = 4.93788 eV 2 --> 2 A + e( 16 - 16) = 5.03316 eV 1 --> A + e( 17 - 17) = 5.65474 eV 1 --> A + e( 18 - 18) = 6.23773 eV 1 --> A + e( 19 - 20) = 6.84915 eV 2 --> 2 A + e( 21 - 21) = 6.87004 eV 1 --> A + e( 22 - 23) = 7.05267 eV 2 --> 2 A + e( 24 - 24) = 7.81974 eV 1 --> A + e( 25 - 25) = 9.01004 eV 1 --> A + e( 26 - 26) = 9.04559 eV 1 --> A + e( 27 - 28) = 9.30033 eV 2 --> 2 A + e( 29 - 29) = 9.45982 eV 1 --> A + e( 30 - 31) = 9.92173 eV 2 --> 2 A + e( 32 - 32) = 11.60784 eV 1 --> A + e( 33 - 34) = 18.93316 eV 2 --> 2 A + e( 35 - 35) = 20.22757 eV 1 --> A + e( 36 - 36) = 21.50229 eV 1 --> A + e( 37 - 37) = 21.52423 eV 1 --> A + e( 38 - 38) = 22.12237 eV 1 --> A + e( 39 - 39) = 22.23895 eV 1 --> A + e( 40 - 41) = 22.58203 eV 2 --> 2 A + e( 42 - 42) = 22.67331 eV 1 --> A + e( 43 - 43) = 22.99661 eV 1 --> A + e( 44 - 44) = 23.57283 eV 1 --> A + e( 45 - 46) = 23.84354 eV 2 --> 2 A + e( 47 - 48) = 24.42420 eV 2 --> 2 A + e( 49 - 50) = 24.53121 eV 2 --> 2 A + e( 51 - 52) = 24.73596 eV 2 --> 2 A + e( 53 - 53) = 25.38098 eV 1 --> A + e( 54 - 54) = 25.55551 eV 1 --> A + e( 55 - 55) = 25.63158 eV 1 --> A + e( 56 - 57) = 26.67123 eV 2 --> 2 A + e( 58 - 58) = 26.73203 eV 1 --> A + e( 59 - 59) = 26.99919 eV 1 --> A + e( 60 - 61) = 27.07979 eV 2 --> 2 A + e( 62 - 62) = 27.38754 eV 1 --> A + e( 63 - 63) = 27.67431 eV 1 --> A + e( 64 - 64) = 28.04656 eV 1 --> A + e( 65 - 65) = 30.30101 eV 1 --> A + e( 66 - 67) = 32.27951 eV 2 --> 2 A + e( 68 - 68) = 33.28017 eV 1 --> A + e( 69 - 69) = 33.60165 eV 1 --> A + e( 70 - 71) = 34.04742 eV 2 --> 2 A + e( 72 - 72) = 34.05674 eV 1 --> A + e( 73 - 73) = 34.50707 eV 1 --> A + e( 74 - 74) = 35.05753 eV 1 --> A + e( 75 - 76) = 35.28498 eV 2 --> 2 A + e( 77 - 77) = 35.45542 eV 1 --> A + e( 78 - 78) = 36.36562 eV 1 --> A + e( 79 - 80) = 36.45734 eV 2 --> 2 A + e( 81 - 81) = 37.23217 eV 1 --> A + e( 82 - 82) = 38.41199 eV 1 --> A + e( 83 - 83) = 39.48125 eV 1 --> A + e( 84 - 84) = 39.60835 eV 1 --> A + e( 85 - 86) = 41.07860 eV 2 --> 2 A + e( 87 - 88) = 41.40066 eV 2 --> 2 A + e( 89 - 90) = 43.48691 eV 2 --> 2 A + e( 91 - 92) = 45.19042 eV 2 --> 2 A + e( 93 - 93) = 46.24271 eV 1 --> A + e( 94 - 94) = 46.36269 eV 1 --> A + e( 95 - 95) = 46.59409 eV 1 --> A + e( 96 - 96) = 46.83655 eV 1 --> A + e( 97 - 97) = 46.94944 eV 1 --> A + e( 98 - 98) = 49.26013 eV 1 --> A + e( 99 -100) = 49.29594 eV 2 --> 2 A + e(101 -101) = 50.30320 eV 1 --> A + e(102 -102) = 52.41217 eV 1 --> A + e(103 -104) = 52.82639 eV 2 --> 2 A + e(105 -106) = 53.27765 eV 2 --> 2 A + e(107 -107) = 53.76107 eV 1 --> A + e(108 -109) = 53.92565 eV 2 --> 2 A + e(110 -110) = 53.93361 eV 1 --> A + e(111 -111) = 54.26202 eV 1 --> A + e(112 -112) = 54.59924 eV 1 --> A + e(113 -113) = 54.62529 eV 1 --> A + e(114 -114) = 55.02041 eV 1 --> A + e(115 -116) = 55.31800 eV 2 --> 2 A + e(117 -118) = 55.56794 eV 2 --> 2 A + e(119 -119) = 56.20361 eV 1 --> A + e(120 -120) = 57.59336 eV 1 --> A + e(121 -121) = 57.59686 eV 1 --> A + e(122 -122) = 57.72552 eV 1 --> A + e(123 -124) = 58.23491 eV 2 --> 2 A + e(125 -125) = 58.41866 eV 1 --> A + e(126 -126) = 58.55499 eV 1 --> A + e(127 -127) = 58.58443 eV 1 --> A + e(128 -129) = 58.59122 eV 2 --> 2 A + e(130 -131) = 60.31740 eV 2 --> 2 A + e(132 -132) = 62.22138 eV 1 --> A + e(133 -133) = 62.45255 eV 1 --> A + e(134 -135) = 63.09380 eV 2 --> 2 A + e(136 -136) = 64.05661 eV 1 --> A + e(137 -138) = 64.66887 eV 2 --> 2 A + e(139 -139) = 64.70783 eV 1 --> A + e(140 -141) = 65.19190 eV 2 --> 2 A + e(142 -142) = 67.04807 eV 1 --> A + e(143 -144) = 67.47512 eV 2 --> 2 A + e(145 -145) = 67.63237 eV 1 --> A + e(146 -146) = 67.79586 eV 1 --> A + e(147 -148) = 67.81078 eV 2 --> 2 A + e(149 -150) = 68.39965 eV 2 --> 2 A + e(151 -151) = 68.42135 eV 1 --> A + e(152 -152) = 68.91125 eV 1 --> A + e(153 -153) = 69.01275 eV 1 --> A + e(154 -154) = 70.69096 eV 1 --> A + e(155 -155) = 70.78004 eV 1 --> A + e(156 -156) = 70.85331 eV 1 --> A + e(157 -157) = 70.89310 eV 1 --> A + e(158 -158) = 70.99019 eV 1 --> A + e(159 -160) = 71.61391 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.39167, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55011 eV 1 --> A + e( 2 - 3) = -5.54600 eV 2 --> 2 A + e( 4 - 4) = -3.64880 eV 1 --> A + e( 5 - 5) = -3.08559 eV 1 --> A + e( 6 - 6) = -1.40809 eV 1 --> A + e( 7 - 8) = -0.13695 eV 2 --> 2 A + e( 9 - 10) = 1.95284 eV 2 --> 2 A + e( 11 - 11) = 2.91418 eV 1 --> A + e( 12 - 12) = 4.28392 eV 1 --> A + e( 13 - 13) = 4.44191 eV 1 --> A + e( 14 - 15) = 4.95011 eV 2 --> 2 A + e( 16 - 16) = 4.96553 eV 1 --> A + e( 17 - 17) = 5.71052 eV 1 --> A + e( 18 - 18) = 6.17707 eV 1 --> A + e( 19 - 20) = 6.83269 eV 2 --> 2 A + e( 21 - 21) = 6.86987 eV 1 --> A + e( 22 - 23) = 7.05191 eV 2 --> 2 A + e( 24 - 24) = 7.81905 eV 1 --> A + e( 25 - 25) = 9.05523 eV 1 --> A + e( 26 - 26) = 9.05874 eV 1 --> A + e( 27 - 28) = 9.34121 eV 2 --> 2 A + e( 29 - 29) = 9.41526 eV 1 --> A + e( 30 - 31) = 9.89395 eV 2 --> 2 A + e( 32 - 32) = 11.62155 eV 1 --> A + e( 33 - 34) = 18.92005 eV 2 --> 2 A + e( 35 - 35) = 20.20864 eV 1 --> A + e( 36 - 36) = 21.53120 eV 1 --> A + e( 37 - 37) = 21.59327 eV 1 --> A + e( 38 - 38) = 22.10671 eV 1 --> A + e( 39 - 39) = 22.16515 eV 1 --> A + e( 40 - 41) = 22.59813 eV 2 --> 2 A + e( 42 - 42) = 22.70698 eV 1 --> A + e( 43 - 43) = 22.96591 eV 1 --> A + e( 44 - 44) = 23.54584 eV 1 --> A + e( 45 - 46) = 23.82932 eV 2 --> 2 A + e( 47 - 48) = 24.44652 eV 2 --> 2 A + e( 49 - 50) = 24.53368 eV 2 --> 2 A + e( 51 - 52) = 24.71117 eV 2 --> 2 A + e( 53 - 53) = 25.40273 eV 1 --> A + e( 54 - 54) = 25.57491 eV 1 --> A + e( 55 - 55) = 25.60348 eV 1 --> A + e( 56 - 57) = 26.70043 eV 2 --> 2 A + e( 58 - 58) = 26.79987 eV 1 --> A + e( 59 - 59) = 27.02460 eV 1 --> A + e( 60 - 61) = 27.04360 eV 2 --> 2 A + e( 62 - 62) = 27.32499 eV 1 --> A + e( 63 - 63) = 27.66762 eV 1 --> A + e( 64 - 64) = 28.06646 eV 1 --> A + e( 65 - 65) = 30.28437 eV 1 --> A + e( 66 - 67) = 32.28949 eV 2 --> 2 A + e( 68 - 68) = 33.36566 eV 1 --> A + e( 69 - 69) = 33.59085 eV 1 --> A + e( 70 - 70) = 33.98791 eV 1 --> A + e( 71 - 72) = 34.04663 eV 2 --> 2 A + e( 73 - 73) = 34.50293 eV 1 --> A + e( 74 - 74) = 35.09660 eV 1 --> A + e( 75 - 76) = 35.28823 eV 2 --> 2 A + e( 77 - 77) = 35.41525 eV 1 --> A + e( 78 - 78) = 36.36276 eV 1 --> A + e( 79 - 80) = 36.45815 eV 2 --> 2 A + e( 81 - 81) = 37.21208 eV 1 --> A + e( 82 - 82) = 38.39438 eV 1 --> A + e( 83 - 83) = 39.49460 eV 1 --> A + e( 84 - 84) = 39.59637 eV 1 --> A + e( 85 - 86) = 41.13098 eV 2 --> 2 A + e( 87 - 88) = 41.42681 eV 2 --> 2 A + e( 89 - 90) = 43.42021 eV 2 --> 2 A + e( 91 - 92) = 45.16397 eV 2 --> 2 A + e( 93 - 93) = 46.23779 eV 1 --> A + e( 94 - 94) = 46.35902 eV 1 --> A + e( 95 - 95) = 46.61593 eV 1 --> A + e( 96 - 96) = 46.81142 eV 1 --> A + e( 97 - 97) = 46.95624 eV 1 --> A + e( 98 - 99) = 49.34942 eV 2 --> 2 A + e(100 -100) = 49.36607 eV 1 --> A + e(101 -101) = 50.20138 eV 1 --> A + e(102 -102) = 52.41102 eV 1 --> A + e(103 -104) = 52.76666 eV 2 --> 2 A + e(105 -106) = 53.27418 eV 2 --> 2 A + e(107 -107) = 53.76657 eV 1 --> A + e(108 -109) = 53.94155 eV 2 --> 2 A + e(110 -110) = 54.00439 eV 1 --> A + e(111 -111) = 54.25223 eV 1 --> A + e(112 -112) = 54.54151 eV 1 --> A + e(113 -113) = 54.64908 eV 1 --> A + e(114 -114) = 54.96477 eV 1 --> A + e(115 -116) = 55.32101 eV 2 --> 2 A + e(117 -118) = 55.57963 eV 2 --> 2 A + e(119 -119) = 56.21937 eV 1 --> A + e(120 -120) = 57.58724 eV 1 --> A + e(121 -121) = 57.59488 eV 1 --> A + e(122 -122) = 57.69532 eV 1 --> A + e(123 -124) = 58.24559 eV 2 --> 2 A + e(125 -125) = 58.45796 eV 1 --> A + e(126 -126) = 58.54718 eV 1 --> A + e(127 -128) = 58.59490 eV 2 --> 2 A + e(129 -129) = 58.60199 eV 1 --> A + e(130 -131) = 60.34065 eV 2 --> 2 A + e(132 -132) = 62.17374 eV 1 --> A + e(133 -133) = 62.68947 eV 1 --> A + e(134 -135) = 63.04380 eV 2 --> 2 A + e(136 -136) = 64.02708 eV 1 --> A + e(137 -137) = 64.49918 eV 1 --> A + e(138 -139) = 64.66493 eV 2 --> 2 A + e(140 -141) = 65.17118 eV 2 --> 2 A + e(142 -142) = 67.06351 eV 1 --> A + e(143 -144) = 67.49199 eV 2 --> 2 A + e(145 -145) = 67.65049 eV 1 --> A + e(146 -146) = 67.77880 eV 1 --> A + e(147 -148) = 67.80124 eV 2 --> 2 A + e(149 -150) = 68.39701 eV 2 --> 2 A + e(151 -151) = 68.43106 eV 1 --> A + e(152 -152) = 68.95581 eV 1 --> A + e(153 -153) = 69.02148 eV 1 --> A + e(154 -154) = 70.74328 eV 1 --> A + e(155 -155) = 70.80316 eV 1 --> A + e(156 -156) = 70.83160 eV 1 --> A + e(157 -157) = 70.96851 eV 1 --> A + e(158 -158) = 71.07836 eV 1 --> A + e(159 -160) = 71.61793 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.38750, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55231 eV 1 --> A + e( 2 - 3) = -5.54824 eV 2 --> 2 A + e( 4 - 4) = -3.57978 eV 1 --> A + e( 5 - 5) = -3.15736 eV 1 --> A + e( 6 - 6) = -1.41016 eV 1 --> A + e( 7 - 8) = -0.12322 eV 2 --> 2 A + e( 9 - 10) = 1.93725 eV 2 --> 2 A + e( 11 - 11) = 2.91358 eV 1 --> A + e( 12 - 12) = 4.28213 eV 1 --> A + e( 13 - 13) = 4.50568 eV 1 --> A + e( 14 - 14) = 4.89838 eV 1 --> A + e( 15 - 16) = 4.95982 eV 2 --> 2 A + e( 17 - 17) = 5.76690 eV 1 --> A + e( 18 - 18) = 6.11690 eV 1 --> A + e( 19 - 20) = 6.81971 eV 2 --> 2 A + e( 21 - 21) = 6.86974 eV 1 --> A + e( 22 - 23) = 7.05151 eV 2 --> 2 A + e( 24 - 24) = 7.81848 eV 1 --> A + e( 25 - 25) = 9.06978 eV 1 --> A + e( 26 - 26) = 9.10040 eV 1 --> A + e( 27 - 27) = 9.37058 eV 1 --> A + e( 28 - 29) = 9.37645 eV 2 --> 2 A + e( 30 - 31) = 9.86887 eV 2 --> 2 A + e( 32 - 32) = 11.63198 eV 1 --> A + e( 33 - 34) = 18.90955 eV 2 --> 2 A + e( 35 - 35) = 20.19390 eV 1 --> A + e( 36 - 36) = 21.55380 eV 1 --> A + e( 37 - 37) = 21.66287 eV 1 --> A + e( 38 - 38) = 22.09185 eV 1 --> A + e( 39 - 39) = 22.09411 eV 1 --> A + e( 40 - 41) = 22.61100 eV 2 --> 2 A + e( 42 - 42) = 22.74043 eV 1 --> A + e( 43 - 43) = 22.93476 eV 1 --> A + e( 44 - 44) = 23.52386 eV 1 --> A + e( 45 - 46) = 23.81787 eV 2 --> 2 A + e( 47 - 48) = 24.46159 eV 2 --> 2 A + e( 49 - 50) = 24.54410 eV 2 --> 2 A + e( 51 - 52) = 24.68614 eV 2 --> 2 A + e( 53 - 53) = 25.42526 eV 1 --> A + e( 54 - 54) = 25.57602 eV 1 --> A + e( 55 - 55) = 25.59016 eV 1 --> A + e( 56 - 57) = 26.72868 eV 2 --> 2 A + e( 58 - 58) = 26.86740 eV 1 --> A + e( 59 - 60) = 27.00995 eV 2 --> 2 A + e( 61 - 61) = 27.04414 eV 1 --> A + e( 62 - 62) = 27.26152 eV 1 --> A + e( 63 - 63) = 27.66347 eV 1 --> A + e( 64 - 64) = 28.08203 eV 1 --> A + e( 65 - 65) = 30.27158 eV 1 --> A + e( 66 - 67) = 32.29729 eV 2 --> 2 A + e( 68 - 68) = 33.44980 eV 1 --> A + e( 69 - 69) = 33.58222 eV 1 --> A + e( 70 - 70) = 33.91685 eV 1 --> A + e( 71 - 72) = 34.04680 eV 2 --> 2 A + e( 73 - 73) = 34.49876 eV 1 --> A + e( 74 - 74) = 35.13584 eV 1 --> A + e( 75 - 76) = 35.29031 eV 2 --> 2 A + e( 77 - 77) = 35.37513 eV 1 --> A + e( 78 - 78) = 36.36067 eV 1 --> A + e( 79 - 80) = 36.45877 eV 2 --> 2 A + e( 81 - 81) = 37.19536 eV 1 --> A + e( 82 - 82) = 38.38070 eV 1 --> A + e( 83 - 83) = 39.50783 eV 1 --> A + e( 84 - 84) = 39.58424 eV 1 --> A + e( 85 - 86) = 41.17369 eV 2 --> 2 A + e( 87 - 88) = 41.44751 eV 2 --> 2 A + e( 89 - 90) = 43.36601 eV 2 --> 2 A + e( 91 - 92) = 45.14299 eV 2 --> 2 A + e( 93 - 93) = 46.23393 eV 1 --> A + e( 94 - 94) = 46.35616 eV 1 --> A + e( 95 - 95) = 46.63857 eV 1 --> A + e( 96 - 96) = 46.78607 eV 1 --> A + e( 97 - 97) = 46.96187 eV 1 --> A + e( 98 - 99) = 49.39230 eV 2 --> 2 A + e(100 -100) = 49.47183 eV 1 --> A + e(101 -101) = 50.09885 eV 1 --> A + e(102 -102) = 52.41014 eV 1 --> A + e(103 -104) = 52.71867 eV 2 --> 2 A + e(105 -106) = 53.27054 eV 2 --> 2 A + e(107 -107) = 53.77086 eV 1 --> A + e(108 -109) = 53.95379 eV 2 --> 2 A + e(110 -110) = 54.07530 eV 1 --> A + e(111 -111) = 54.24460 eV 1 --> A + e(112 -112) = 54.48096 eV 1 --> A + e(113 -113) = 54.67621 eV 1 --> A + e(114 -114) = 54.91282 eV 1 --> A + e(115 -116) = 55.32317 eV 2 --> 2 A + e(117 -118) = 55.58911 eV 2 --> 2 A + e(119 -119) = 56.23100 eV 1 --> A + e(120 -120) = 57.58170 eV 1 --> A + e(121 -121) = 57.59583 eV 1 --> A + e(122 -122) = 57.66920 eV 1 --> A + e(123 -124) = 58.25388 eV 2 --> 2 A + e(125 -125) = 58.48916 eV 1 --> A + e(126 -126) = 58.54111 eV 1 --> A + e(127 -128) = 58.59721 eV 2 --> 2 A + e(129 -129) = 58.61582 eV 1 --> A + e(130 -131) = 60.35941 eV 2 --> 2 A + e(132 -132) = 62.13575 eV 1 --> A + e(133 -133) = 62.92482 eV 1 --> A + e(134 -135) = 63.00398 eV 2 --> 2 A + e(136 -136) = 64.00399 eV 1 --> A + e(137 -137) = 64.28523 eV 1 --> A + e(138 -139) = 64.66240 eV 2 --> 2 A + e(140 -141) = 65.15505 eV 2 --> 2 A + e(142 -142) = 67.07647 eV 1 --> A + e(143 -144) = 67.50522 eV 2 --> 2 A + e(145 -145) = 67.66748 eV 1 --> A + e(146 -146) = 67.76232 eV 1 --> A + e(147 -148) = 67.79334 eV 2 --> 2 A + e(149 -150) = 68.39513 eV 2 --> 2 A + e(151 -151) = 68.44080 eV 1 --> A + e(152 -152) = 68.98955 eV 1 --> A + e(153 -153) = 69.02960 eV 1 --> A + e(154 -154) = 70.78824 eV 1 --> A + e(155 -155) = 70.81468 eV 1 --> A + e(156 -156) = 70.82068 eV 1 --> A + e(157 -157) = 70.94863 eV 1 --> A + e(158 -158) = 71.26772 eV 1 --> A + e(159 -160) = 71.62088 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.38333, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55388 eV 1 --> A + e( 2 - 3) = -5.54978 eV 2 --> 2 A + e( 4 - 4) = -3.51034 eV 1 --> A + e( 5 - 5) = -3.22878 eV 1 --> A + e( 6 - 6) = -1.41164 eV 1 --> A + e( 7 - 8) = -0.11334 eV 2 --> 2 A + e( 9 - 10) = 1.92591 eV 2 --> 2 A + e( 11 - 11) = 2.91314 eV 1 --> A + e( 12 - 12) = 4.28086 eV 1 --> A + e( 13 - 13) = 4.56991 eV 1 --> A + e( 14 - 14) = 4.83166 eV 1 --> A + e( 15 - 16) = 4.96623 eV 2 --> 2 A + e( 17 - 17) = 5.82363 eV 1 --> A + e( 18 - 18) = 6.05704 eV 1 --> A + e( 19 - 20) = 6.80990 eV 2 --> 2 A + e( 21 - 21) = 6.86964 eV 1 --> A + e( 22 - 23) = 7.05118 eV 2 --> 2 A + e( 24 - 24) = 7.81808 eV 1 --> A + e( 25 - 25) = 9.07768 eV 1 --> A + e( 26 - 26) = 9.14495 eV 1 --> A + e( 27 - 27) = 9.32421 eV 1 --> A + e( 28 - 29) = 9.40454 eV 2 --> 2 A + e( 30 - 31) = 9.84890 eV 2 --> 2 A + e( 32 - 32) = 11.63945 eV 1 --> A + e( 33 - 34) = 18.90216 eV 2 --> 2 A + e( 35 - 35) = 20.18335 eV 1 --> A + e( 36 - 36) = 21.57027 eV 1 --> A + e( 37 - 37) = 21.73297 eV 1 --> A + e( 38 - 38) = 22.01805 eV 1 --> A + e( 39 - 39) = 22.08508 eV 1 --> A + e( 40 - 41) = 22.62004 eV 2 --> 2 A + e( 42 - 42) = 22.77341 eV 1 --> A + e( 43 - 43) = 22.90282 eV 1 --> A + e( 44 - 44) = 23.50783 eV 1 --> A + e( 45 - 46) = 23.80906 eV 2 --> 2 A + e( 47 - 48) = 24.46992 eV 2 --> 2 A + e( 49 - 50) = 24.56157 eV 2 --> 2 A + e( 51 - 52) = 24.66085 eV 2 --> 2 A + e( 53 - 53) = 25.44851 eV 1 --> A + e( 54 - 54) = 25.54890 eV 1 --> A + e( 55 - 55) = 25.60114 eV 1 --> A + e( 56 - 57) = 26.75385 eV 2 --> 2 A + e( 58 - 58) = 26.93395 eV 1 --> A + e( 59 - 60) = 26.98025 eV 2 --> 2 A + e( 61 - 61) = 27.05817 eV 1 --> A + e( 62 - 62) = 27.19669 eV 1 --> A + e( 63 - 63) = 27.66046 eV 1 --> A + e( 64 - 64) = 28.09319 eV 1 --> A + e( 65 - 65) = 30.26241 eV 1 --> A + e( 66 - 67) = 32.30242 eV 2 --> 2 A + e( 68 - 68) = 33.53218 eV 1 --> A + e( 69 - 69) = 33.57599 eV 1 --> A + e( 70 - 70) = 33.84362 eV 1 --> A + e( 71 - 72) = 34.04621 eV 2 --> 2 A + e( 73 - 73) = 34.49577 eV 1 --> A + e( 74 - 74) = 35.17522 eV 1 --> A + e( 75 - 76) = 35.29199 eV 2 --> 2 A + e( 77 - 77) = 35.33481 eV 1 --> A + e( 78 - 78) = 36.35914 eV 1 --> A + e( 79 - 80) = 36.45905 eV 2 --> 2 A + e( 81 - 81) = 37.18342 eV 1 --> A + e( 82 - 82) = 38.37093 eV 1 --> A + e( 83 - 83) = 39.52082 eV 1 --> A + e( 84 - 84) = 39.57114 eV 1 --> A + e( 85 - 86) = 41.20598 eV 2 --> 2 A + e( 87 - 88) = 41.46221 eV 2 --> 2 A + e( 89 - 90) = 43.32595 eV 2 --> 2 A + e( 91 - 92) = 45.12778 eV 2 --> 2 A + e( 93 - 93) = 46.23118 eV 1 --> A + e( 94 - 94) = 46.35412 eV 1 --> A + e( 95 - 95) = 46.66161 eV 1 --> A + e( 96 - 96) = 46.76061 eV 1 --> A + e( 97 - 97) = 46.96590 eV 1 --> A + e( 98 - 99) = 49.42420 eV 2 --> 2 A + e(100 -100) = 49.57734 eV 1 --> A + e(101 -101) = 49.99558 eV 1 --> A + e(102 -102) = 52.40951 eV 1 --> A + e(103 -104) = 52.68371 eV 2 --> 2 A + e(105 -106) = 53.26917 eV 2 --> 2 A + e(107 -107) = 53.77394 eV 1 --> A + e(108 -109) = 53.96237 eV 2 --> 2 A + e(110 -110) = 54.14590 eV 1 --> A + e(111 -111) = 54.23914 eV 1 --> A + e(112 -112) = 54.41768 eV 1 --> A + e(113 -113) = 54.70673 eV 1 --> A + e(114 -114) = 54.86381 eV 1 --> A + e(115 -116) = 55.32506 eV 2 --> 2 A + e(117 -118) = 55.59582 eV 2 --> 2 A + e(119 -119) = 56.23931 eV 1 --> A + e(120 -120) = 57.57773 eV 1 --> A + e(121 -121) = 57.59990 eV 1 --> A + e(122 -122) = 57.64654 eV 1 --> A + e(123 -124) = 58.25976 eV 2 --> 2 A + e(125 -125) = 58.51188 eV 1 --> A + e(126 -126) = 58.53677 eV 1 --> A + e(127 -128) = 58.59940 eV 2 --> 2 A + e(129 -129) = 58.62578 eV 1 --> A + e(130 -131) = 60.37296 eV 2 --> 2 A + e(132 -132) = 62.10818 eV 1 --> A + e(133 -134) = 62.97413 eV 2 --> 2 A + e(135 -135) = 63.15678 eV 1 --> A + e(136 -136) = 63.98741 eV 1 --> A + e(137 -137) = 64.06588 eV 1 --> A + e(138 -139) = 64.66033 eV 2 --> 2 A + e(140 -141) = 65.14259 eV 2 --> 2 A + e(142 -142) = 67.08574 eV 1 --> A + e(143 -144) = 67.51473 eV 2 --> 2 A + e(145 -145) = 67.68355 eV 1 --> A + e(146 -146) = 67.74617 eV 1 --> A + e(147 -148) = 67.78822 eV 2 --> 2 A + e(149 -150) = 68.39227 eV 2 --> 2 A + e(151 -151) = 68.44777 eV 1 --> A + e(152 -152) = 69.01295 eV 1 --> A + e(153 -153) = 69.03536 eV 1 --> A + e(154 -154) = 70.80256 eV 1 --> A + e(155 -155) = 70.82631 eV 1 --> A + e(156 -156) = 70.83318 eV 1 --> A + e(157 -157) = 70.92813 eV 1 --> A + e(158 -158) = 71.45977 eV 1 --> A + e(159 -160) = 71.62245 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37083, 0.37917, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55482 eV 1 --> A + e( 2 - 3) = -5.55071 eV 2 --> 2 A + e( 4 - 4) = -3.44048 eV 1 --> A + e( 5 - 5) = -3.29982 eV 1 --> A + e( 6 - 6) = -1.41252 eV 1 --> A + e( 7 - 8) = -0.10732 eV 2 --> 2 A + e( 9 - 10) = 1.91908 eV 2 --> 2 A + e( 11 - 11) = 2.91288 eV 1 --> A + e( 12 - 12) = 4.28009 eV 1 --> A + e( 13 - 13) = 4.63465 eV 1 --> A + e( 14 - 14) = 4.76546 eV 1 --> A + e( 15 - 16) = 4.97051 eV 2 --> 2 A + e( 17 - 17) = 5.88115 eV 1 --> A + e( 18 - 18) = 5.99790 eV 1 --> A + e( 19 - 20) = 6.80423 eV 2 --> 2 A + e( 21 - 21) = 6.86958 eV 1 --> A + e( 22 - 23) = 7.05098 eV 2 --> 2 A + e( 24 - 24) = 7.81784 eV 1 --> A + e( 25 - 25) = 9.08243 eV 1 --> A + e( 26 - 26) = 9.19004 eV 1 --> A + e( 27 - 27) = 9.27934 eV 1 --> A + e( 28 - 29) = 9.42245 eV 2 --> 2 A + e( 30 - 31) = 9.83533 eV 2 --> 2 A + e( 32 - 32) = 11.64393 eV 1 --> A + e( 33 - 34) = 18.89763 eV 2 --> 2 A + e( 35 - 35) = 20.17701 eV 1 --> A + e( 36 - 36) = 21.58029 eV 1 --> A + e( 37 - 37) = 21.80368 eV 1 --> A + e( 38 - 38) = 21.94578 eV 1 --> A + e( 39 - 39) = 22.07966 eV 1 --> A + e( 40 - 41) = 22.62573 eV 2 --> 2 A + e( 42 - 42) = 22.80635 eV 1 --> A + e( 43 - 43) = 22.87087 eV 1 --> A + e( 44 - 44) = 23.49808 eV 1 --> A + e( 45 - 46) = 23.80397 eV 2 --> 2 A + e( 47 - 48) = 24.47332 eV 2 --> 2 A + e( 49 - 50) = 24.58392 eV 2 --> 2 A + e( 51 - 52) = 24.63532 eV 2 --> 2 A + e( 53 - 53) = 25.47255 eV 1 --> A + e( 54 - 54) = 25.52276 eV 1 --> A + e( 55 - 55) = 25.60776 eV 1 --> A + e( 56 - 57) = 26.77310 eV 2 --> 2 A + e( 58 - 59) = 26.95870 eV 2 --> 2 A + e( 60 - 60) = 27.00067 eV 1 --> A + e( 61 - 61) = 27.06662 eV 1 --> A + e( 62 - 62) = 27.13168 eV 1 --> A + e( 63 - 63) = 27.65864 eV 1 --> A + e( 64 - 64) = 28.09990 eV 1 --> A + e( 65 - 65) = 30.25690 eV 1 --> A + e( 66 - 67) = 32.30579 eV 2 --> 2 A + e( 68 - 68) = 33.57221 eV 1 --> A + e( 69 - 69) = 33.61314 eV 1 --> A + e( 70 - 70) = 33.76832 eV 1 --> A + e( 71 - 72) = 34.04586 eV 2 --> 2 A + e( 73 - 73) = 34.49398 eV 1 --> A + e( 74 - 74) = 35.21479 eV 1 --> A + e( 75 - 76) = 35.29298 eV 2 --> 2 A + e( 77 - 77) = 35.29486 eV 1 --> A + e( 78 - 78) = 36.35820 eV 1 --> A + e( 79 - 80) = 36.45931 eV 2 --> 2 A + e( 81 - 81) = 37.17625 eV 1 --> A + e( 82 - 82) = 38.36506 eV 1 --> A + e( 83 - 83) = 39.53376 eV 1 --> A + e( 84 - 84) = 39.55871 eV 1 --> A + e( 85 - 86) = 41.22590 eV 2 --> 2 A + e( 87 - 88) = 41.47128 eV 2 --> 2 A + e( 89 - 90) = 43.30128 eV 2 --> 2 A + e( 91 - 92) = 45.11858 eV 2 --> 2 A + e( 93 - 93) = 46.22952 eV 1 --> A + e( 94 - 94) = 46.35290 eV 1 --> A + e( 95 - 95) = 46.68563 eV 1 --> A + e( 96 - 96) = 46.73536 eV 1 --> A + e( 97 - 97) = 46.96832 eV 1 --> A + e( 98 - 99) = 49.44343 eV 2 --> 2 A + e(100 -100) = 49.68253 eV 1 --> A + e(101 -101) = 49.89180 eV 1 --> A + e(102 -102) = 52.40914 eV 1 --> A + e(103 -104) = 52.66235 eV 2 --> 2 A + e(105 -106) = 53.26809 eV 2 --> 2 A + e(107 -107) = 53.77579 eV 1 --> A + e(108 -109) = 53.96754 eV 2 --> 2 A + e(110 -110) = 54.21578 eV 1 --> A + e(111 -111) = 54.23587 eV 1 --> A + e(112 -112) = 54.35237 eV 1 --> A + e(113 -113) = 54.74072 eV 1 --> A + e(114 -114) = 54.81913 eV 1 --> A + e(115 -116) = 55.32617 eV 2 --> 2 A + e(117 -118) = 55.60010 eV 2 --> 2 A + e(119 -119) = 56.24431 eV 1 --> A + e(120 -120) = 57.57535 eV 1 --> A + e(121 -121) = 57.60726 eV 1 --> A + e(122 -122) = 57.62833 eV 1 --> A + e(123 -124) = 58.26331 eV 2 --> 2 A + e(125 -125) = 58.52568 eV 1 --> A + e(126 -126) = 58.53416 eV 1 --> A + e(127 -128) = 58.60040 eV 2 --> 2 A + e(129 -129) = 58.63179 eV 1 --> A + e(130 -131) = 60.38144 eV 2 --> 2 A + e(132 -132) = 62.09147 eV 1 --> A + e(133 -134) = 62.95654 eV 2 --> 2 A + e(135 -135) = 63.38806 eV 1 --> A + e(136 -136) = 63.84345 eV 1 --> A + e(137 -137) = 63.97742 eV 1 --> A + e(138 -139) = 64.65900 eV 2 --> 2 A + e(140 -141) = 65.13563 eV 2 --> 2 A + e(142 -142) = 67.09130 eV 1 --> A + e(143 -144) = 67.52047 eV 2 --> 2 A + e(145 -145) = 67.69928 eV 1 --> A + e(146 -146) = 67.73050 eV 1 --> A + e(147 -148) = 67.78502 eV 2 --> 2 A + e(149 -150) = 68.39156 eV 2 --> 2 A + e(151 -151) = 68.45196 eV 1 --> A + e(152 -152) = 69.02817 eV 1 --> A + e(153 -153) = 69.03831 eV 1 --> A + e(154 -154) = 70.79529 eV 1 --> A + e(155 -155) = 70.84068 eV 1 --> A + e(156 -156) = 70.85830 eV 1 --> A + e(157 -157) = 70.90754 eV 1 --> A + e(158 -159) = 71.62353 eV 2 --> 2 A + e(160 -160) = 71.65606 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.37500, 0.00000 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.36250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.72004 eV 1 --> A' + e( 2 - 3) = -5.49276 eV 2 --> 2 A' + e( 4 - 5) = -3.31245 eV 2 --> A' + e( 4 - 5) = -3.31245 eV 2 --> A'' + e( 6 - 6) = -1.18986 eV 1 --> A' + e( 7 - 8) = -0.24543 eV 2 --> A' + e( 7 - 8) = -0.24543 eV 2 --> A'' + e( 9 - 10) = 1.85006 eV 2 --> A' + e( 9 - 10) = 1.85006 eV 2 --> A'' + e( 11 - 11) = 2.76275 eV 1 --> A' + e( 12 - 12) = 4.17967 eV 1 --> A' + e( 13 - 14) = 4.69868 eV 2 --> A' + e( 13 - 14) = 4.69868 eV 2 --> A'' + e( 15 - 16) = 5.12538 eV 2 --> A' + e( 15 - 16) = 5.12538 eV 2 --> A'' + e( 17 - 18) = 5.97416 eV 2 --> A' + e( 17 - 18) = 5.97416 eV 2 --> A'' + e( 19 - 20) = 6.78891 eV 2 --> 2 A' + e( 21 - 22) = 6.99801 eV 2 --> A' + e( 21 - 22) = 6.99801 eV 2 --> A'' + e( 23 - 23) = 7.11035 eV 1 --> A' + e( 24 - 24) = 8.04225 eV 1 --> A' + e( 25 - 25) = 8.96382 eV 1 --> A'' + e( 26 - 27) = 9.04275 eV 2 --> A' + e( 26 - 27) = 9.04275 eV 2 --> A'' + e( 28 - 29) = 9.46222 eV 2 --> 2 A'' + e( 30 - 31) = 9.87200 eV 2 --> 2 A' + e( 32 - 32) = 11.76104 eV 1 --> A'' + e( 33 - 34) = 19.06050 eV 2 --> 2 A' + e( 35 - 35) = 20.05679 eV 1 --> A' + e( 36 - 36) = 21.42090 eV 1 --> A'' + e( 37 - 38) = 21.65513 eV 2 --> A' + e( 37 - 38) = 21.65513 eV 2 --> A'' + e( 39 - 39) = 22.08883 eV 1 --> A' + e( 40 - 41) = 22.50242 eV 2 --> A' + e( 40 - 41) = 22.50242 eV 2 --> A'' + e( 42 - 43) = 23.07333 eV 2 --> A' + e( 42 - 43) = 23.07333 eV 2 --> A'' + e( 44 - 44) = 23.28066 eV 1 --> A' + e( 45 - 46) = 23.70356 eV 2 --> A' + e( 45 - 46) = 23.70356 eV 2 --> A'' + e( 47 - 48) = 24.43221 eV 2 --> 2 A' + e( 49 - 50) = 24.51986 eV 2 --> 2 A'' + e( 51 - 52) = 24.74548 eV 2 --> 2 A' + e( 53 - 54) = 25.24305 eV 2 --> A' + e( 53 - 54) = 25.24305 eV 2 --> A'' + e( 55 - 55) = 25.83425 eV 1 --> A'' + e( 56 - 57) = 26.92967 eV 2 --> A' + e( 56 - 57) = 26.92967 eV 2 --> A'' + e( 58 - 58) = 27.07774 eV 1 --> A' + e( 59 - 60) = 27.09463 eV 2 --> A' + e( 59 - 60) = 27.09463 eV 2 --> A'' + e( 61 - 62) = 27.23247 eV 2 --> A' + e( 61 - 62) = 27.23247 eV 2 --> A'' + e( 63 - 63) = 27.56452 eV 1 --> A' + e( 64 - 64) = 28.19482 eV 1 --> A' + e( 65 - 65) = 30.19432 eV 1 --> A' + e( 66 - 67) = 32.07487 eV 2 --> A' + e( 66 - 67) = 32.07487 eV 2 --> A'' + e( 68 - 68) = 33.57784 eV 1 --> A'' + e( 69 - 70) = 33.81202 eV 2 --> A' + e( 69 - 70) = 33.81202 eV 2 --> A'' + e( 71 - 72) = 34.13727 eV 2 --> 2 A' + e( 73 - 73) = 34.51390 eV 1 --> A' + e( 74 - 75) = 35.23527 eV 2 --> 2 A' + e( 76 - 77) = 35.34295 eV 2 --> A' + e( 76 - 77) = 35.34295 eV 2 --> A'' + e( 78 - 79) = 36.57921 eV 2 --> A' + e( 78 - 79) = 36.57921 eV 2 --> A'' + e( 80 - 80) = 36.62345 eV 1 --> A'' + e( 81 - 81) = 37.06784 eV 1 --> A' + e( 82 - 82) = 38.33296 eV 1 --> A' + e( 83 - 84) = 39.84276 eV 2 --> A' + e( 83 - 84) = 39.84276 eV 2 --> A'' + e( 85 - 86) = 41.03169 eV 2 --> 2 A'' + e( 87 - 88) = 41.26495 eV 2 --> A' + e( 87 - 88) = 41.26495 eV 2 --> A'' + e( 89 - 90) = 42.97066 eV 2 --> 2 A' + e( 91 - 92) = 45.00508 eV 2 --> A' + e( 91 - 92) = 45.00508 eV 2 --> A'' + e( 93 - 93) = 46.03025 eV 1 --> A' + e( 94 - 94) = 46.08532 eV 1 --> A' + e( 95 - 96) = 46.70326 eV 2 --> A' + e( 95 - 96) = 46.70326 eV 2 --> A'' + e( 97 - 97) = 47.04454 eV 1 --> A' + e( 98 - 99) = 49.87595 eV 2 --> A' + e( 98 - 99) = 49.87595 eV 2 --> A'' + e(100 -101) = 49.94912 eV 2 --> 2 A'' + e(102 -102) = 52.69004 eV 1 --> A' + e(103 -104) = 53.04303 eV 2 --> 2 A'' + e(105 -106) = 53.08683 eV 2 --> 2 A' + e(107 -108) = 53.81463 eV 2 --> A' + e(107 -108) = 53.81463 eV 2 --> A'' + e(109 -109) = 53.94756 eV 1 --> A' + e(110 -110) = 54.09189 eV 1 --> A'' + e(111 -112) = 54.26632 eV 2 --> A' + e(111 -112) = 54.26632 eV 2 --> A'' + e(113 -114) = 54.55735 eV 2 --> A' + e(113 -114) = 54.55735 eV 2 --> A'' + e(115 -116) = 55.37495 eV 2 --> A' + e(115 -116) = 55.37495 eV 2 --> A'' + e(117 -118) = 55.52712 eV 2 --> 2 A' + e(119 -119) = 56.36636 eV 1 --> A' + e(120 -120) = 57.74654 eV 1 --> A'' + e(121 -121) = 57.83286 eV 1 --> A'' + e(122 -123) = 57.85471 eV 2 --> A' + e(122 -123) = 57.85471 eV 2 --> A'' + e(124 -125) = 57.98170 eV 2 --> A' + e(124 -125) = 57.98170 eV 2 --> A'' + e(126 -127) = 58.42365 eV 2 --> 2 A' + e(128 -128) = 58.78257 eV 1 --> A' + e(129 -129) = 59.01454 eV 1 --> A' + e(130 -131) = 60.68308 eV 2 --> A' + e(130 -131) = 60.68308 eV 2 --> A'' + e(132 -132) = 61.41226 eV 1 --> A' + e(133 -134) = 63.19470 eV 2 --> A' + e(133 -134) = 63.19470 eV 2 --> A'' + e(135 -136) = 63.41928 eV 2 --> A' + e(135 -136) = 63.41928 eV 2 --> A'' + e(137 -137) = 63.70909 eV 1 --> A'' + e(138 -139) = 64.75597 eV 2 --> 2 A' + e(140 -141) = 65.49881 eV 2 --> A' + e(140 -141) = 65.49881 eV 2 --> A'' + e(142 -142) = 66.79716 eV 1 --> A' + e(143 -144) = 67.30950 eV 2 --> A' + e(143 -144) = 67.30950 eV 2 --> A'' + e(145 -146) = 67.56201 eV 2 --> A' + e(145 -146) = 67.56201 eV 2 --> A'' + e(147 -148) = 68.00283 eV 2 --> 2 A'' + e(149 -149) = 68.04118 eV 1 --> A'' + e(150 -151) = 68.28607 eV 2 --> A' + e(150 -151) = 68.28607 eV 2 --> A'' + e(152 -153) = 69.28398 eV 2 --> A' + e(152 -153) = 69.28398 eV 2 --> A'' + e(154 -154) = 71.00291 eV 1 --> A' + e(155 -156) = 71.07667 eV 2 --> A' + e(155 -156) = 71.07667 eV 2 --> A'' + e(157 -157) = 71.13529 eV 1 --> A'' + e(158 -159) = 71.51052 eV 2 --> A' + e(158 -159) = 71.51052 eV 2 --> A'' + e(160 -160) = 71.83517 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.87981 eV 1 --> A' + e( 2 - 3) = -5.42898 eV 2 --> 2 A' + e( 4 - 5) = -3.24931 eV 2 --> A' + e( 4 - 5) = -3.24931 eV 2 --> A'' + e( 6 - 6) = -0.97111 eV 1 --> A' + e( 7 - 8) = -0.38214 eV 2 --> A' + e( 7 - 8) = -0.38214 eV 2 --> A'' + e( 9 - 10) = 1.77112 eV 2 --> A' + e( 9 - 10) = 1.77112 eV 2 --> A'' + e( 11 - 11) = 2.61757 eV 1 --> A' + e( 12 - 12) = 4.09214 eV 1 --> A' + e( 13 - 14) = 4.69397 eV 2 --> A' + e( 13 - 14) = 4.69397 eV 2 --> A'' + e( 15 - 16) = 5.29831 eV 2 --> A' + e( 15 - 16) = 5.29831 eV 2 --> A'' + e( 17 - 18) = 6.01123 eV 2 --> A' + e( 17 - 18) = 6.01123 eV 2 --> A'' + e( 19 - 20) = 6.52026 eV 2 --> 2 A' + e( 21 - 22) = 7.19333 eV 2 --> A' + e( 21 - 22) = 7.19333 eV 2 --> A'' + e( 23 - 23) = 7.35446 eV 1 --> A' + e( 24 - 24) = 8.26927 eV 1 --> A' + e( 25 - 26) = 8.84444 eV 2 --> A' + e( 25 - 26) = 8.84444 eV 2 --> A'' + e( 27 - 27) = 8.84607 eV 1 --> A'' + e( 28 - 29) = 9.49840 eV 2 --> 2 A'' + e( 30 - 31) = 9.91151 eV 2 --> 2 A' + e( 32 - 32) = 11.87358 eV 1 --> A'' + e( 33 - 34) = 19.22615 eV 2 --> 2 A' + e( 35 - 35) = 19.94072 eV 1 --> A' + e( 36 - 36) = 21.26288 eV 1 --> A'' + e( 37 - 38) = 21.43225 eV 2 --> A' + e( 37 - 38) = 21.43225 eV 2 --> A'' + e( 39 - 39) = 22.08665 eV 1 --> A' + e( 40 - 41) = 22.38408 eV 2 --> A' + e( 40 - 41) = 22.38408 eV 2 --> A'' + e( 42 - 42) = 23.06974 eV 1 --> A' + e( 43 - 44) = 23.28210 eV 2 --> A' + e( 43 - 44) = 23.28210 eV 2 --> A'' + e( 45 - 46) = 23.60506 eV 2 --> A' + e( 45 - 46) = 23.60506 eV 2 --> A'' + e( 47 - 48) = 24.34465 eV 2 --> 2 A' + e( 49 - 50) = 24.42875 eV 2 --> 2 A'' + e( 51 - 52) = 24.93506 eV 2 --> 2 A' + e( 53 - 54) = 25.02212 eV 2 --> A' + e( 53 - 54) = 25.02212 eV 2 --> A'' + e( 55 - 55) = 26.05859 eV 1 --> A'' + e( 56 - 57) = 27.05620 eV 2 --> A' + e( 56 - 57) = 27.05620 eV 2 --> A'' + e( 58 - 58) = 27.09009 eV 1 --> A' + e( 59 - 60) = 27.23786 eV 2 --> A' + e( 59 - 60) = 27.23786 eV 2 --> A'' + e( 61 - 61) = 27.36432 eV 1 --> A' + e( 62 - 63) = 27.39317 eV 2 --> A' + e( 62 - 63) = 27.39317 eV 2 --> A'' + e( 64 - 64) = 28.28896 eV 1 --> A' + e( 65 - 65) = 30.23647 eV 1 --> A' + e( 66 - 67) = 31.86482 eV 2 --> A' + e( 66 - 67) = 31.86482 eV 2 --> A'' + e( 68 - 68) = 33.60037 eV 1 --> A'' + e( 69 - 70) = 33.93901 eV 2 --> A' + e( 69 - 70) = 33.93901 eV 2 --> A'' + e( 71 - 72) = 34.23479 eV 2 --> 2 A' + e( 73 - 73) = 34.51726 eV 1 --> A' + e( 74 - 75) = 35.17399 eV 2 --> 2 A' + e( 76 - 77) = 35.41784 eV 2 --> A' + e( 76 - 77) = 35.41784 eV 2 --> A'' + e( 78 - 79) = 36.69098 eV 2 --> A' + e( 78 - 79) = 36.69098 eV 2 --> A'' + e( 80 - 80) = 36.89912 eV 1 --> A'' + e( 81 - 81) = 36.96788 eV 1 --> A' + e( 82 - 82) = 38.29513 eV 1 --> A' + e( 83 - 84) = 40.15819 eV 2 --> A' + e( 83 - 84) = 40.15819 eV 2 --> A'' + e( 85 - 86) = 40.84295 eV 2 --> 2 A'' + e( 87 - 88) = 41.06562 eV 2 --> A' + e( 87 - 88) = 41.06562 eV 2 --> A'' + e( 89 - 90) = 42.65774 eV 2 --> 2 A' + e( 91 - 92) = 44.84900 eV 2 --> A' + e( 91 - 92) = 44.84900 eV 2 --> A'' + e( 93 - 93) = 45.80739 eV 1 --> A' + e( 94 - 94) = 45.82800 eV 1 --> A' + e( 95 - 96) = 46.69152 eV 2 --> A' + e( 95 - 96) = 46.69152 eV 2 --> A'' + e( 97 - 97) = 47.12388 eV 1 --> A' + e( 98 - 99) = 49.97705 eV 2 --> A' + e( 98 - 99) = 49.97705 eV 2 --> A'' + e(100 -101) = 50.45865 eV 2 --> 2 A'' + e(102 -103) = 52.81376 eV 2 --> 2 A'' + e(104 -104) = 52.97183 eV 1 --> A' + e(105 -106) = 53.49858 eV 2 --> 2 A' + e(107 -108) = 53.63962 eV 2 --> A' + e(107 -108) = 53.63962 eV 2 --> A'' + e(109 -109) = 53.95266 eV 1 --> A'' + e(110 -110) = 54.16480 eV 1 --> A' + e(111 -112) = 54.26593 eV 2 --> A' + e(111 -112) = 54.26593 eV 2 --> A'' + e(113 -114) = 54.33031 eV 2 --> A' + e(113 -114) = 54.33031 eV 2 --> A'' + e(115 -116) = 55.22229 eV 2 --> A' + e(115 -116) = 55.22229 eV 2 --> A'' + e(117 -118) = 55.76797 eV 2 --> 2 A' + e(119 -119) = 56.50015 eV 1 --> A' + e(120 -120) = 57.13746 eV 1 --> A'' + e(121 -122) = 57.66836 eV 2 --> A' + e(121 -122) = 57.66836 eV 2 --> A'' + e(123 -123) = 57.91683 eV 1 --> A'' + e(124 -125) = 58.09264 eV 2 --> A' + e(124 -125) = 58.09264 eV 2 --> A'' + e(126 -127) = 58.22308 eV 2 --> 2 A' + e(128 -128) = 58.99358 eV 1 --> A' + e(129 -129) = 59.40631 eV 1 --> A' + e(130 -130) = 60.74315 eV 1 --> A' + e(131 -132) = 60.97221 eV 2 --> A' + e(131 -132) = 60.97221 eV 2 --> A'' + e(133 -134) = 63.22085 eV 2 --> A' + e(133 -134) = 63.22085 eV 2 --> A'' + e(135 -135) = 63.43009 eV 1 --> A'' + e(136 -137) = 63.44691 eV 2 --> A' + e(136 -137) = 63.44691 eV 2 --> A'' + e(138 -139) = 64.86397 eV 2 --> 2 A' + e(140 -141) = 65.81045 eV 2 --> A' + e(140 -141) = 65.81045 eV 2 --> A'' + e(142 -142) = 66.52937 eV 1 --> A' + e(143 -144) = 66.87008 eV 2 --> A' + e(143 -144) = 66.87008 eV 2 --> A'' + e(145 -145) = 67.60007 eV 1 --> A'' + e(146 -147) = 67.68029 eV 2 --> A' + e(146 -147) = 67.68029 eV 2 --> A'' + e(148 -149) = 68.18745 eV 2 --> A' + e(148 -149) = 68.18745 eV 2 --> A'' + e(150 -151) = 68.22676 eV 2 --> 2 A'' + e(152 -153) = 69.51618 eV 2 --> A' + e(152 -153) = 69.51618 eV 2 --> A'' + e(154 -155) = 71.16079 eV 2 --> A' + e(154 -155) = 71.16079 eV 2 --> A'' + e(156 -156) = 71.17695 eV 1 --> A' + e(157 -158) = 71.27200 eV 2 --> A' + e(157 -158) = 71.27200 eV 2 --> A'' + e(159 -159) = 71.48632 eV 1 --> A'' + e(160 -160) = 71.93249 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.33750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.03438 eV 1 --> A' + e( 2 - 3) = -5.35979 eV 2 --> 2 A' + e( 4 - 5) = -3.18066 eV 2 --> A' + e( 4 - 5) = -3.18066 eV 2 --> A'' + e( 6 - 6) = -0.75825 eV 1 --> A' + e( 7 - 8) = -0.51504 eV 2 --> A' + e( 7 - 8) = -0.51504 eV 2 --> A'' + e( 9 - 10) = 1.68309 eV 2 --> A' + e( 9 - 10) = 1.68309 eV 2 --> A'' + e( 11 - 11) = 2.47726 eV 1 --> A' + e( 12 - 12) = 4.01869 eV 1 --> A' + e( 13 - 14) = 4.68474 eV 2 --> A' + e( 13 - 14) = 4.68474 eV 2 --> A'' + e( 15 - 16) = 5.48677 eV 2 --> A' + e( 15 - 16) = 5.48677 eV 2 --> A'' + e( 17 - 18) = 6.05091 eV 2 --> A' + e( 17 - 18) = 6.05091 eV 2 --> A'' + e( 19 - 20) = 6.24586 eV 2 --> 2 A' + e( 21 - 22) = 7.38773 eV 2 --> A' + e( 21 - 22) = 7.38773 eV 2 --> A'' + e( 23 - 23) = 7.60175 eV 1 --> A' + e( 24 - 24) = 8.49855 eV 1 --> A' + e( 25 - 26) = 8.64478 eV 2 --> A' + e( 25 - 26) = 8.64478 eV 2 --> A'' + e( 27 - 27) = 8.73048 eV 1 --> A'' + e( 28 - 29) = 9.53494 eV 2 --> 2 A'' + e( 30 - 31) = 9.94706 eV 2 --> 2 A' + e( 32 - 32) = 11.98282 eV 1 --> A'' + e( 33 - 34) = 19.39069 eV 2 --> 2 A' + e( 35 - 35) = 19.82685 eV 1 --> A' + e( 36 - 36) = 21.10968 eV 1 --> A'' + e( 37 - 38) = 21.21088 eV 2 --> A' + e( 37 - 38) = 21.21088 eV 2 --> A'' + e( 39 - 39) = 22.07121 eV 1 --> A' + e( 40 - 41) = 22.27346 eV 2 --> A' + e( 40 - 41) = 22.27346 eV 2 --> A'' + e( 42 - 42) = 22.86205 eV 1 --> A' + e( 43 - 44) = 23.42523 eV 2 --> A' + e( 43 - 44) = 23.42523 eV 2 --> A'' + e( 45 - 46) = 23.50612 eV 2 --> A' + e( 45 - 46) = 23.50612 eV 2 --> A'' + e( 47 - 48) = 24.24706 eV 2 --> 2 A' + e( 49 - 50) = 24.33080 eV 2 --> 2 A'' + e( 51 - 52) = 24.87550 eV 2 --> A' + e( 51 - 52) = 24.87550 eV 2 --> A'' + e( 53 - 54) = 25.14387 eV 2 --> 2 A' + e( 55 - 55) = 26.28263 eV 1 --> A'' + e( 56 - 56) = 27.07791 eV 1 --> A' + e( 57 - 57) = 27.10533 eV 1 --> A' + e( 58 - 59) = 27.15072 eV 2 --> A' + e( 58 - 59) = 27.15072 eV 2 --> A'' + e( 60 - 61) = 27.37854 eV 2 --> A' + e( 60 - 61) = 27.37854 eV 2 --> A'' + e( 62 - 63) = 27.55158 eV 2 --> A' + e( 62 - 63) = 27.55158 eV 2 --> A'' + e( 64 - 64) = 28.37696 eV 1 --> A' + e( 65 - 65) = 30.36198 eV 1 --> A' + e( 66 - 67) = 31.68533 eV 2 --> A' + e( 66 - 67) = 31.68533 eV 2 --> A'' + e( 68 - 68) = 33.63868 eV 1 --> A'' + e( 69 - 70) = 34.07345 eV 2 --> A' + e( 69 - 70) = 34.07345 eV 2 --> A'' + e( 71 - 72) = 34.33526 eV 2 --> 2 A' + e( 73 - 73) = 34.50493 eV 1 --> A' + e( 74 - 75) = 35.11055 eV 2 --> 2 A' + e( 76 - 77) = 35.48142 eV 2 --> A' + e( 76 - 77) = 35.48142 eV 2 --> A'' + e( 78 - 79) = 36.79421 eV 2 --> A' + e( 78 - 79) = 36.79421 eV 2 --> A'' + e( 80 - 80) = 36.87614 eV 1 --> A' + e( 81 - 81) = 37.18450 eV 1 --> A'' + e( 82 - 82) = 38.24596 eV 1 --> A' + e( 83 - 84) = 40.49018 eV 2 --> A' + e( 83 - 84) = 40.49018 eV 2 --> A'' + e( 85 - 86) = 40.66663 eV 2 --> 2 A'' + e( 87 - 88) = 40.87473 eV 2 --> A' + e( 87 - 88) = 40.87473 eV 2 --> A'' + e( 89 - 90) = 42.35458 eV 2 --> 2 A' + e( 91 - 92) = 44.65231 eV 2 --> A' + e( 91 - 92) = 44.65231 eV 2 --> A'' + e( 93 - 93) = 45.56548 eV 1 --> A' + e( 94 - 94) = 45.58069 eV 1 --> A' + e( 95 - 96) = 46.67648 eV 2 --> A' + e( 95 - 96) = 46.67648 eV 2 --> A'' + e( 97 - 97) = 47.20508 eV 1 --> A' + e( 98 - 99) = 50.09196 eV 2 --> A' + e( 98 - 99) = 50.09196 eV 2 --> A'' + e(100 -101) = 50.96931 eV 2 --> 2 A'' + e(102 -103) = 52.58807 eV 2 --> 2 A'' + e(104 -104) = 53.25552 eV 1 --> A' + e(105 -106) = 53.42787 eV 2 --> A' + e(105 -106) = 53.42787 eV 2 --> A'' + e(107 -107) = 53.81722 eV 1 --> A'' + e(108 -109) = 53.88201 eV 2 --> 2 A' + e(110 -111) = 54.10027 eV 2 --> A' + e(110 -111) = 54.10027 eV 2 --> A'' + e(112 -113) = 54.28600 eV 2 --> A' + e(112 -113) = 54.28600 eV 2 --> A'' + e(114 -114) = 54.42103 eV 1 --> A' + e(115 -116) = 55.15531 eV 2 --> A' + e(115 -116) = 55.15531 eV 2 --> A'' + e(117 -118) = 56.05299 eV 2 --> 2 A' + e(119 -119) = 56.44525 eV 1 --> A'' + e(120 -120) = 56.64604 eV 1 --> A' + e(121 -122) = 57.32524 eV 2 --> A' + e(121 -122) = 57.32524 eV 2 --> A'' + e(123 -124) = 57.99653 eV 2 --> 2 A' + e(125 -125) = 58.08508 eV 1 --> A'' + e(126 -127) = 58.33453 eV 2 --> A' + e(126 -127) = 58.33453 eV 2 --> A'' + e(128 -128) = 59.16238 eV 1 --> A' + e(129 -129) = 59.80184 eV 1 --> A' + e(130 -130) = 60.07953 eV 1 --> A' + e(131 -132) = 61.25017 eV 2 --> A' + e(131 -132) = 61.25017 eV 2 --> A'' + e(133 -134) = 63.02714 eV 2 --> A' + e(133 -134) = 63.02714 eV 2 --> A'' + e(135 -135) = 63.13508 eV 1 --> A'' + e(136 -137) = 63.70493 eV 2 --> A' + e(136 -137) = 63.70493 eV 2 --> A'' + e(138 -139) = 64.98060 eV 2 --> 2 A' + e(140 -141) = 66.06958 eV 2 --> A' + e(140 -141) = 66.06958 eV 2 --> A'' + e(142 -142) = 66.29614 eV 1 --> A' + e(143 -144) = 66.40232 eV 2 --> A' + e(143 -144) = 66.40232 eV 2 --> A'' + e(145 -145) = 67.14570 eV 1 --> A'' + e(146 -147) = 67.86624 eV 2 --> A' + e(146 -147) = 67.86624 eV 2 --> A'' + e(148 -149) = 68.09942 eV 2 --> A' + e(148 -149) = 68.09942 eV 2 --> A'' + e(150 -151) = 68.45248 eV 2 --> 2 A'' + e(152 -153) = 69.71279 eV 2 --> A' + e(152 -153) = 69.71279 eV 2 --> A'' + e(154 -155) = 70.81059 eV 2 --> A' + e(154 -155) = 70.81059 eV 2 --> A'' + e(156 -156) = 71.36662 eV 1 --> A' + e(157 -158) = 71.48960 eV 2 --> A' + e(157 -158) = 71.48960 eV 2 --> A'' + e(159 -159) = 71.84534 eV 1 --> A'' + e(160 -160) = 71.94334 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.32500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18369 eV 1 --> A' + e( 2 - 3) = -5.28518 eV 2 --> 2 A' + e( 4 - 5) = -3.10659 eV 2 --> A' + e( 4 - 5) = -3.10659 eV 2 --> A'' + e( 6 - 7) = -0.64315 eV 2 --> A' + e( 6 - 7) = -0.64315 eV 2 --> A'' + e( 8 - 8) = -0.55320 eV 1 --> A' + e( 9 - 10) = 1.58967 eV 2 --> A' + e( 9 - 10) = 1.58967 eV 2 --> A'' + e( 11 - 11) = 2.34191 eV 1 --> A' + e( 12 - 12) = 3.96117 eV 1 --> A' + e( 13 - 14) = 4.66964 eV 2 --> A' + e( 13 - 14) = 4.66964 eV 2 --> A'' + e( 15 - 16) = 5.68914 eV 2 --> A' + e( 15 - 16) = 5.68914 eV 2 --> A'' + e( 17 - 18) = 5.96761 eV 2 --> 2 A' + e( 19 - 20) = 6.09297 eV 2 --> A' + e( 19 - 20) = 6.09297 eV 2 --> A'' + e( 21 - 22) = 7.58234 eV 2 --> A' + e( 21 - 22) = 7.58234 eV 2 --> A'' + e( 23 - 23) = 7.85202 eV 1 --> A' + e( 24 - 25) = 8.44648 eV 2 --> A' + e( 24 - 25) = 8.44648 eV 2 --> A'' + e( 26 - 26) = 8.61816 eV 1 --> A'' + e( 27 - 27) = 8.72978 eV 1 --> A' + e( 28 - 29) = 9.57662 eV 2 --> 2 A'' + e( 30 - 31) = 9.98407 eV 2 --> 2 A' + e( 32 - 32) = 12.08858 eV 1 --> A'' + e( 33 - 34) = 19.55352 eV 2 --> 2 A' + e( 35 - 35) = 19.71574 eV 1 --> A' + e( 36 - 36) = 20.96140 eV 1 --> A'' + e( 37 - 38) = 20.99130 eV 2 --> A' + e( 37 - 38) = 20.99130 eV 2 --> A'' + e( 39 - 39) = 22.04254 eV 1 --> A' + e( 40 - 41) = 22.17222 eV 2 --> A' + e( 40 - 41) = 22.17222 eV 2 --> A'' + e( 42 - 42) = 22.65753 eV 1 --> A' + e( 43 - 44) = 23.41241 eV 2 --> A' + e( 43 - 44) = 23.41241 eV 2 --> A'' + e( 45 - 46) = 23.44735 eV 2 --> A' + e( 45 - 46) = 23.44735 eV 2 --> A'' + e( 47 - 48) = 24.14660 eV 2 --> 2 A' + e( 49 - 50) = 24.22915 eV 2 --> 2 A'' + e( 51 - 52) = 24.85834 eV 2 --> A' + e( 51 - 52) = 24.85834 eV 2 --> A'' + e( 53 - 54) = 25.36961 eV 2 --> 2 A' + e( 55 - 55) = 26.50593 eV 1 --> A'' + e( 56 - 56) = 26.73163 eV 1 --> A' + e( 57 - 57) = 27.12215 eV 1 --> A' + e( 58 - 59) = 27.20817 eV 2 --> A' + e( 58 - 59) = 27.20817 eV 2 --> A'' + e( 60 - 61) = 27.52037 eV 2 --> A' + e( 60 - 61) = 27.52037 eV 2 --> A'' + e( 62 - 63) = 27.70657 eV 2 --> A' + e( 62 - 63) = 27.70657 eV 2 --> A'' + e( 64 - 64) = 28.47274 eV 1 --> A' + e( 65 - 65) = 30.54653 eV 1 --> A' + e( 66 - 67) = 31.54869 eV 2 --> A' + e( 66 - 67) = 31.54869 eV 2 --> A'' + e( 68 - 68) = 33.69292 eV 1 --> A'' + e( 69 - 70) = 34.21421 eV 2 --> A' + e( 69 - 70) = 34.21421 eV 2 --> A'' + e( 71 - 72) = 34.44074 eV 2 --> 2 A' + e( 73 - 73) = 34.47837 eV 1 --> A' + e( 74 - 75) = 35.04756 eV 2 --> 2 A' + e( 76 - 77) = 35.53490 eV 2 --> A' + e( 76 - 77) = 35.53490 eV 2 --> A'' + e( 78 - 78) = 36.79484 eV 1 --> A' + e( 79 - 80) = 36.89481 eV 2 --> A' + e( 79 - 80) = 36.89481 eV 2 --> A'' + e( 81 - 81) = 37.47955 eV 1 --> A'' + e( 82 - 82) = 38.19453 eV 1 --> A' + e( 83 - 84) = 40.50364 eV 2 --> 2 A'' + e( 85 - 86) = 40.69789 eV 2 --> A' + e( 85 - 86) = 40.69789 eV 2 --> A'' + e( 87 - 88) = 40.83437 eV 2 --> A' + e( 87 - 88) = 40.83437 eV 2 --> A'' + e( 89 - 90) = 42.06176 eV 2 --> 2 A' + e( 91 - 92) = 44.42253 eV 2 --> A' + e( 91 - 92) = 44.42253 eV 2 --> A'' + e( 93 - 93) = 45.30956 eV 1 --> A' + e( 94 - 94) = 45.34339 eV 1 --> A' + e( 95 - 96) = 46.65726 eV 2 --> A' + e( 95 - 96) = 46.65726 eV 2 --> A'' + e( 97 - 97) = 47.28626 eV 1 --> A' + e( 98 - 99) = 50.22179 eV 2 --> A' + e( 98 - 99) = 50.22179 eV 2 --> A'' + e(100 -101) = 51.45447 eV 2 --> 2 A'' + e(102 -103) = 52.39793 eV 2 --> 2 A'' + e(104 -105) = 53.18128 eV 2 --> A' + e(104 -105) = 53.18128 eV 2 --> A'' + e(106 -106) = 53.54237 eV 1 --> A' + e(107 -107) = 53.68569 eV 1 --> A'' + e(108 -109) = 53.86957 eV 2 --> A' + e(108 -109) = 53.86957 eV 2 --> A'' + e(110 -111) = 54.23357 eV 2 --> 2 A' + e(112 -113) = 54.32659 eV 2 --> A' + e(112 -113) = 54.32659 eV 2 --> A'' + e(114 -114) = 54.70914 eV 1 --> A' + e(115 -116) = 55.17119 eV 2 --> A' + e(115 -116) = 55.17119 eV 2 --> A'' + e(117 -117) = 55.75714 eV 1 --> A'' + e(118 -119) = 56.38451 eV 2 --> 2 A' + e(120 -120) = 56.80272 eV 1 --> A' + e(121 -122) = 56.96023 eV 2 --> A' + e(121 -122) = 56.96023 eV 2 --> A'' + e(123 -124) = 57.74723 eV 2 --> 2 A' + e(125 -125) = 58.25093 eV 1 --> A'' + e(126 -127) = 58.57840 eV 2 --> A' + e(126 -127) = 58.57840 eV 2 --> A'' + e(128 -128) = 59.28671 eV 1 --> A' + e(129 -129) = 59.42232 eV 1 --> A' + e(130 -130) = 60.20349 eV 1 --> A' + e(131 -132) = 61.51902 eV 2 --> A' + e(131 -132) = 61.51902 eV 2 --> A'' + e(133 -133) = 62.82137 eV 1 --> A'' + e(134 -135) = 62.84049 eV 2 --> A' + e(134 -135) = 62.84049 eV 2 --> A'' + e(136 -137) = 63.96751 eV 2 --> A' + e(136 -137) = 63.96751 eV 2 --> A'' + e(138 -139) = 65.11038 eV 2 --> 2 A' + e(140 -141) = 65.90920 eV 2 --> A' + e(140 -141) = 65.90920 eV 2 --> A'' + e(142 -142) = 66.10278 eV 1 --> A' + e(143 -144) = 66.29255 eV 2 --> A' + e(143 -144) = 66.29255 eV 2 --> A'' + e(145 -145) = 66.69430 eV 1 --> A'' + e(146 -147) = 68.02841 eV 2 --> A' + e(146 -147) = 68.02841 eV 2 --> A'' + e(148 -149) = 68.10616 eV 2 --> A' + e(148 -149) = 68.10616 eV 2 --> A'' + e(150 -151) = 68.67902 eV 2 --> 2 A'' + e(152 -153) = 69.85472 eV 2 --> A' + e(152 -153) = 69.85472 eV 2 --> A'' + e(154 -155) = 70.46128 eV 2 --> A' + e(154 -155) = 70.46128 eV 2 --> A'' + e(156 -156) = 71.57322 eV 1 --> A' + e(157 -158) = 71.74613 eV 2 --> A' + e(157 -158) = 71.74613 eV 2 --> A'' + e(159 -159) = 71.93925 eV 1 --> A' + e(160 -160) = 71.95463 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.31250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.32770 eV 1 --> A' + e( 2 - 3) = -5.20521 eV 2 --> 2 A' + e( 4 - 5) = -3.02711 eV 2 --> A' + e( 4 - 5) = -3.02711 eV 2 --> A'' + e( 6 - 7) = -0.76790 eV 2 --> A' + e( 6 - 7) = -0.76790 eV 2 --> A'' + e( 8 - 8) = -0.35811 eV 1 --> A' + e( 9 - 10) = 1.49259 eV 2 --> A' + e( 9 - 10) = 1.49259 eV 2 --> A'' + e( 11 - 11) = 2.21152 eV 1 --> A' + e( 12 - 12) = 3.92144 eV 1 --> A' + e( 13 - 14) = 4.64711 eV 2 --> A' + e( 13 - 14) = 4.64711 eV 2 --> A'' + e( 15 - 16) = 5.68568 eV 2 --> 2 A' + e( 17 - 18) = 5.90191 eV 2 --> A' + e( 17 - 18) = 5.90191 eV 2 --> A'' + e( 19 - 20) = 6.13720 eV 2 --> A' + e( 19 - 20) = 6.13720 eV 2 --> A'' + e( 21 - 22) = 7.77493 eV 2 --> A' + e( 21 - 22) = 7.77493 eV 2 --> A'' + e( 23 - 23) = 8.10508 eV 1 --> A' + e( 24 - 25) = 8.25231 eV 2 --> A' + e( 24 - 25) = 8.25231 eV 2 --> A'' + e( 26 - 26) = 8.50883 eV 1 --> A'' + e( 27 - 27) = 8.96262 eV 1 --> A' + e( 28 - 29) = 9.61981 eV 2 --> 2 A'' + e( 30 - 31) = 10.01974 eV 2 --> 2 A' + e( 32 - 32) = 12.19068 eV 1 --> A'' + e( 33 - 33) = 19.60750 eV 1 --> A' + e( 34 - 35) = 19.71297 eV 2 --> 2 A' + e( 36 - 37) = 20.77444 eV 2 --> A' + e( 36 - 37) = 20.77444 eV 2 --> A'' + e( 38 - 38) = 20.81811 eV 1 --> A'' + e( 39 - 39) = 22.00077 eV 1 --> A' + e( 40 - 41) = 22.07857 eV 2 --> A' + e( 40 - 41) = 22.07857 eV 2 --> A'' + e( 42 - 42) = 22.45618 eV 1 --> A' + e( 43 - 44) = 23.31798 eV 2 --> A' + e( 43 - 44) = 23.31798 eV 2 --> A'' + e( 45 - 46) = 23.33358 eV 2 --> A' + e( 45 - 46) = 23.33358 eV 2 --> A'' + e( 47 - 48) = 24.04193 eV 2 --> 2 A' + e( 49 - 50) = 24.12177 eV 2 --> 2 A'' + e( 51 - 52) = 24.98511 eV 2 --> A' + e( 51 - 52) = 24.98511 eV 2 --> A'' + e( 53 - 54) = 25.60835 eV 2 --> 2 A' + e( 55 - 55) = 26.34601 eV 1 --> A' + e( 56 - 56) = 26.72807 eV 1 --> A'' + e( 57 - 57) = 27.13917 eV 1 --> A' + e( 58 - 59) = 27.21490 eV 2 --> A' + e( 58 - 59) = 27.21490 eV 2 --> A'' + e( 60 - 61) = 27.65883 eV 2 --> A' + e( 60 - 61) = 27.65883 eV 2 --> A'' + e( 62 - 63) = 27.85794 eV 2 --> A' + e( 62 - 63) = 27.85794 eV 2 --> A'' + e( 64 - 64) = 28.56914 eV 1 --> A' + e( 65 - 65) = 30.77037 eV 1 --> A' + e( 66 - 67) = 31.45965 eV 2 --> A' + e( 66 - 67) = 31.45965 eV 2 --> A'' + e( 68 - 68) = 33.76319 eV 1 --> A'' + e( 69 - 70) = 34.36032 eV 2 --> A' + e( 69 - 70) = 34.36032 eV 2 --> A'' + e( 71 - 71) = 34.43897 eV 1 --> A' + e( 72 - 73) = 34.54504 eV 2 --> 2 A' + e( 74 - 75) = 34.98989 eV 2 --> 2 A' + e( 76 - 77) = 35.57964 eV 2 --> A' + e( 76 - 77) = 35.57964 eV 2 --> A'' + e( 78 - 78) = 36.72615 eV 1 --> A' + e( 79 - 80) = 36.98575 eV 2 --> A' + e( 79 - 80) = 36.98575 eV 2 --> A'' + e( 81 - 81) = 37.78390 eV 1 --> A'' + e( 82 - 82) = 38.13721 eV 1 --> A' + e( 83 - 84) = 40.35373 eV 2 --> 2 A'' + e( 85 - 86) = 40.52919 eV 2 --> A' + e( 85 - 86) = 40.52919 eV 2 --> A'' + e( 87 - 88) = 41.18646 eV 2 --> A' + e( 87 - 88) = 41.18646 eV 2 --> A'' + e( 89 - 90) = 41.77955 eV 2 --> 2 A' + e( 91 - 92) = 44.16281 eV 2 --> A' + e( 91 - 92) = 44.16281 eV 2 --> A'' + e( 93 - 93) = 45.04428 eV 1 --> A' + e( 94 - 94) = 45.11602 eV 1 --> A' + e( 95 - 96) = 46.63371 eV 2 --> A' + e( 95 - 96) = 46.63371 eV 2 --> A'' + e( 97 - 97) = 47.36511 eV 1 --> A' + e( 98 - 99) = 50.36752 eV 2 --> A' + e( 98 - 99) = 50.36752 eV 2 --> A'' + e(100 -101) = 51.74345 eV 2 --> 2 A'' + e(102 -103) = 52.41211 eV 2 --> 2 A'' + e(104 -105) = 52.90459 eV 2 --> A' + e(104 -105) = 52.90459 eV 2 --> A'' + e(106 -106) = 53.55819 eV 1 --> A'' + e(107 -108) = 53.64066 eV 2 --> A' + e(107 -108) = 53.64066 eV 2 --> A'' + e(109 -109) = 53.83331 eV 1 --> A' + e(110 -111) = 54.38797 eV 2 --> A' + e(110 -111) = 54.38797 eV 2 --> A'' + e(112 -113) = 54.55175 eV 2 --> 2 A' + e(114 -114) = 55.02237 eV 1 --> A' + e(115 -115) = 55.07386 eV 1 --> A'' + e(116 -117) = 55.25430 eV 2 --> A' + e(116 -117) = 55.25430 eV 2 --> A'' + e(118 -119) = 56.57027 eV 2 --> A' + e(118 -119) = 56.57027 eV 2 --> A'' + e(120 -121) = 56.75077 eV 2 --> 2 A' + e(122 -122) = 56.96887 eV 1 --> A' + e(123 -124) = 57.48414 eV 2 --> 2 A' + e(125 -125) = 58.41405 eV 1 --> A'' + e(126 -126) = 58.77246 eV 1 --> A' + e(127 -128) = 58.82355 eV 2 --> A' + e(127 -128) = 58.82355 eV 2 --> A'' + e(129 -129) = 59.36643 eV 1 --> A' + e(130 -130) = 60.60397 eV 1 --> A' + e(131 -132) = 61.77795 eV 2 --> A' + e(131 -132) = 61.77795 eV 2 --> A'' + e(133 -133) = 62.48590 eV 1 --> A'' + e(134 -135) = 62.66275 eV 2 --> A' + e(134 -135) = 62.66275 eV 2 --> A'' + e(136 -137) = 64.22881 eV 2 --> A' + e(136 -137) = 64.22881 eV 2 --> A'' + e(138 -139) = 65.25132 eV 2 --> 2 A' + e(140 -141) = 65.39483 eV 2 --> A' + e(140 -141) = 65.39483 eV 2 --> A'' + e(142 -142) = 65.95136 eV 1 --> A' + e(143 -143) = 66.25509 eV 1 --> A'' + e(144 -145) = 66.49568 eV 2 --> A' + e(144 -145) = 66.49568 eV 2 --> A'' + e(146 -147) = 67.97505 eV 2 --> A' + e(146 -147) = 67.97505 eV 2 --> A'' + e(148 -149) = 68.36389 eV 2 --> A' + e(148 -149) = 68.36389 eV 2 --> A'' + e(150 -151) = 68.90350 eV 2 --> 2 A'' + e(152 -153) = 69.93218 eV 2 --> A' + e(152 -153) = 69.93218 eV 2 --> A'' + e(154 -155) = 70.11394 eV 2 --> A' + e(154 -155) = 70.11394 eV 2 --> A'' + e(156 -156) = 71.37058 eV 1 --> A'' + e(157 -157) = 71.79805 eV 1 --> A' + e(158 -158) = 71.90732 eV 1 --> A' + e(159 -159) = 71.96360 eV 1 --> A' + e(160 -160) = 72.05011 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.46624 eV 1 --> A' + e( 2 - 3) = -5.11992 eV 2 --> 2 A' + e( 4 - 5) = -2.94238 eV 2 --> A' + e( 4 - 5) = -2.94238 eV 2 --> A'' + e( 6 - 7) = -0.88836 eV 2 --> A' + e( 6 - 7) = -0.88836 eV 2 --> A'' + e( 8 - 8) = -0.17530 eV 1 --> A' + e( 9 - 10) = 1.39366 eV 2 --> A' + e( 9 - 10) = 1.39366 eV 2 --> A'' + e( 11 - 11) = 2.08608 eV 1 --> A' + e( 12 - 12) = 3.90156 eV 1 --> A' + e( 13 - 14) = 4.61541 eV 2 --> A' + e( 13 - 14) = 4.61541 eV 2 --> A'' + e( 15 - 16) = 5.40140 eV 2 --> 2 A' + e( 17 - 18) = 6.12101 eV 2 --> A' + e( 17 - 18) = 6.12101 eV 2 --> A'' + e( 19 - 20) = 6.18337 eV 2 --> A' + e( 19 - 20) = 6.18337 eV 2 --> A'' + e( 21 - 22) = 7.96509 eV 2 --> A' + e( 21 - 22) = 7.96509 eV 2 --> A'' + e( 23 - 24) = 8.06452 eV 2 --> A' + e( 23 - 24) = 8.06452 eV 2 --> A'' + e( 25 - 25) = 8.36127 eV 1 --> A' + e( 26 - 26) = 8.40264 eV 1 --> A'' + e( 27 - 27) = 9.19705 eV 1 --> A' + e( 28 - 29) = 9.66498 eV 2 --> 2 A'' + e( 30 - 31) = 10.05465 eV 2 --> 2 A' + e( 32 - 32) = 12.28896 eV 1 --> A'' + e( 33 - 33) = 19.50233 eV 1 --> A' + e( 34 - 35) = 19.86836 eV 2 --> 2 A' + e( 36 - 37) = 20.56062 eV 2 --> A' + e( 36 - 37) = 20.56062 eV 2 --> A'' + e( 38 - 38) = 20.67846 eV 1 --> A'' + e( 39 - 39) = 21.94625 eV 1 --> A' + e( 40 - 41) = 21.99345 eV 2 --> A' + e( 40 - 41) = 21.99345 eV 2 --> A'' + e( 42 - 42) = 22.25713 eV 1 --> A' + e( 43 - 44) = 23.12883 eV 2 --> A' + e( 43 - 44) = 23.12883 eV 2 --> A'' + e( 45 - 46) = 23.22581 eV 2 --> A' + e( 45 - 46) = 23.22581 eV 2 --> A'' + e( 47 - 48) = 23.93513 eV 2 --> 2 A' + e( 49 - 50) = 24.01014 eV 2 --> 2 A'' + e( 51 - 52) = 25.20931 eV 2 --> A' + e( 51 - 52) = 25.20931 eV 2 --> A'' + e( 53 - 54) = 25.85790 eV 2 --> 2 A' + e( 55 - 55) = 25.93514 eV 1 --> A' + e( 56 - 56) = 26.94857 eV 1 --> A'' + e( 57 - 57) = 27.15603 eV 1 --> A' + e( 58 - 59) = 27.16648 eV 2 --> A' + e( 58 - 59) = 27.16648 eV 2 --> A'' + e( 60 - 61) = 27.79258 eV 2 --> A' + e( 60 - 61) = 27.79258 eV 2 --> A'' + e( 62 - 63) = 28.00466 eV 2 --> A' + e( 62 - 63) = 28.00466 eV 2 --> A'' + e( 64 - 64) = 28.66589 eV 1 --> A' + e( 65 - 65) = 31.02044 eV 1 --> A' + e( 66 - 67) = 31.42432 eV 2 --> A' + e( 66 - 67) = 31.42432 eV 2 --> A'' + e( 68 - 68) = 33.84959 eV 1 --> A'' + e( 69 - 69) = 34.38790 eV 1 --> A' + e( 70 - 71) = 34.51004 eV 2 --> A' + e( 70 - 71) = 34.51004 eV 2 --> A'' + e( 72 - 73) = 34.63528 eV 2 --> 2 A' + e( 74 - 75) = 34.95151 eV 2 --> 2 A' + e( 76 - 77) = 35.61662 eV 2 --> A' + e( 76 - 77) = 35.61662 eV 2 --> A'' + e( 78 - 78) = 36.67220 eV 1 --> A' + e( 79 - 80) = 37.07030 eV 2 --> A' + e( 79 - 80) = 37.07030 eV 2 --> A'' + e( 81 - 81) = 38.07461 eV 1 --> A' + e( 82 - 82) = 38.09727 eV 1 --> A'' + e( 83 - 84) = 40.21683 eV 2 --> 2 A'' + e( 85 - 86) = 40.37056 eV 2 --> A' + e( 85 - 86) = 40.37056 eV 2 --> A'' + e( 87 - 88) = 41.50813 eV 2 --> 2 A' + e( 89 - 90) = 41.54217 eV 2 --> A' + e( 89 - 90) = 41.54217 eV 2 --> A'' + e( 91 - 92) = 43.88087 eV 2 --> A' + e( 91 - 92) = 43.88087 eV 2 --> A'' + e( 93 - 93) = 44.77378 eV 1 --> A' + e( 94 - 94) = 44.89836 eV 1 --> A' + e( 95 - 96) = 46.60500 eV 2 --> A' + e( 95 - 96) = 46.60500 eV 2 --> A'' + e( 97 - 97) = 47.43933 eV 1 --> A' + e( 98 - 99) = 50.52968 eV 2 --> A' + e( 98 - 99) = 50.52968 eV 2 --> A'' + e(100 -101) = 51.65029 eV 2 --> 2 A'' + e(102 -103) = 52.60950 eV 2 --> A' + e(102 -103) = 52.60950 eV 2 --> A'' + e(104 -105) = 52.81793 eV 2 --> 2 A'' + e(106 -107) = 53.41633 eV 2 --> A' + e(106 -107) = 53.41633 eV 2 --> A'' + e(108 -108) = 53.43485 eV 1 --> A'' + e(109 -109) = 54.12916 eV 1 --> A' + e(110 -110) = 54.39604 eV 1 --> A'' + e(111 -112) = 54.46988 eV 2 --> A' + e(111 -112) = 54.46988 eV 2 --> A'' + e(113 -114) = 54.84013 eV 2 --> 2 A' + e(115 -115) = 55.35321 eV 1 --> A' + e(116 -117) = 55.38839 eV 2 --> A' + e(116 -117) = 55.38839 eV 2 --> A'' + e(118 -119) = 56.16048 eV 2 --> A' + e(118 -119) = 56.16048 eV 2 --> A'' + e(120 -121) = 57.00448 eV 2 --> 2 A' + e(122 -122) = 57.14381 eV 1 --> A' + e(123 -124) = 57.35001 eV 2 --> 2 A' + e(125 -125) = 58.13194 eV 1 --> A' + e(126 -126) = 58.57032 eV 1 --> A'' + e(127 -128) = 59.06831 eV 2 --> A' + e(127 -128) = 59.06831 eV 2 --> A'' + e(129 -129) = 59.40407 eV 1 --> A' + e(130 -130) = 60.99904 eV 1 --> A' + e(131 -132) = 62.02735 eV 2 --> A' + e(131 -132) = 62.02735 eV 2 --> A'' + e(133 -133) = 62.12585 eV 1 --> A'' + e(134 -135) = 62.49487 eV 2 --> A' + e(134 -135) = 62.49487 eV 2 --> A'' + e(136 -137) = 64.48328 eV 2 --> A' + e(136 -137) = 64.48328 eV 2 --> A'' + e(138 -139) = 64.86273 eV 2 --> A' + e(138 -139) = 64.86273 eV 2 --> A'' + e(140 -141) = 65.40365 eV 2 --> 2 A' + e(142 -142) = 65.83645 eV 1 --> A'' + e(143 -143) = 65.84166 eV 1 --> A' + e(144 -145) = 66.69101 eV 2 --> A' + e(144 -145) = 66.69101 eV 2 --> A'' + e(146 -147) = 67.94550 eV 2 --> A' + e(146 -147) = 67.94550 eV 2 --> A'' + e(148 -149) = 68.62201 eV 2 --> A' + e(148 -149) = 68.62201 eV 2 --> A'' + e(150 -151) = 69.12411 eV 2 --> 2 A'' + e(152 -153) = 69.76933 eV 2 --> A' + e(152 -153) = 69.76933 eV 2 --> A'' + e(154 -155) = 69.94650 eV 2 --> A' + e(154 -155) = 69.94650 eV 2 --> A'' + e(156 -156) = 70.80184 eV 1 --> A'' + e(157 -157) = 71.83487 eV 1 --> A' + e(158 -158) = 71.89935 eV 1 --> A' + e(159 -159) = 72.04084 eV 1 --> A' + e(160 -160) = 72.39861 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.28750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.59949 eV 1 --> A' + e( 2 - 3) = -5.02939 eV 2 --> 2 A' + e( 4 - 5) = -2.85213 eV 2 --> A' + e( 4 - 5) = -2.85213 eV 2 --> A'' + e( 6 - 7) = -1.00411 eV 2 --> A' + e( 6 - 7) = -1.00411 eV 2 --> A'' + e( 8 - 8) = -0.00717 eV 1 --> A' + e( 9 - 10) = 1.29454 eV 2 --> A' + e( 9 - 10) = 1.29454 eV 2 --> A'' + e( 11 - 11) = 1.96564 eV 1 --> A' + e( 12 - 12) = 3.90357 eV 1 --> A' + e( 13 - 14) = 4.57271 eV 2 --> A' + e( 13 - 14) = 4.57271 eV 2 --> A'' + e( 15 - 16) = 5.11564 eV 2 --> 2 A' + e( 17 - 18) = 6.23115 eV 2 --> A' + e( 17 - 18) = 6.23115 eV 2 --> A'' + e( 19 - 20) = 6.35053 eV 2 --> A' + e( 19 - 20) = 6.35053 eV 2 --> A'' + e( 21 - 22) = 7.88717 eV 2 --> A' + e( 21 - 22) = 7.88717 eV 2 --> A'' + e( 23 - 24) = 8.15303 eV 2 --> A' + e( 23 - 24) = 8.15303 eV 2 --> A'' + e( 25 - 25) = 8.29973 eV 1 --> A'' + e( 26 - 26) = 8.61990 eV 1 --> A' + e( 27 - 27) = 9.43216 eV 1 --> A' + e( 28 - 29) = 9.71191 eV 2 --> 2 A'' + e( 30 - 31) = 10.08891 eV 2 --> 2 A' + e( 32 - 32) = 12.38328 eV 1 --> A'' + e( 33 - 33) = 19.40043 eV 1 --> A' + e( 34 - 35) = 20.01919 eV 2 --> 2 A' + e( 36 - 37) = 20.35230 eV 2 --> A' + e( 36 - 37) = 20.35230 eV 2 --> A'' + e( 38 - 38) = 20.54538 eV 1 --> A'' + e( 39 - 39) = 21.87946 eV 1 --> A' + e( 40 - 41) = 21.91802 eV 2 --> A' + e( 40 - 41) = 21.91802 eV 2 --> A'' + e( 42 - 42) = 22.06203 eV 1 --> A' + e( 43 - 44) = 22.87841 eV 2 --> A' + e( 43 - 44) = 22.87841 eV 2 --> A'' + e( 45 - 46) = 23.13707 eV 2 --> A' + e( 45 - 46) = 23.13707 eV 2 --> A'' + e( 47 - 48) = 23.82702 eV 2 --> 2 A' + e( 49 - 50) = 23.89486 eV 2 --> 2 A'' + e( 51 - 52) = 25.48602 eV 2 --> A' + e( 51 - 52) = 25.48602 eV 2 --> A'' + e( 53 - 53) = 25.50831 eV 1 --> A' + e( 54 - 55) = 26.11581 eV 2 --> 2 A' + e( 56 - 57) = 27.06798 eV 2 --> A' + e( 56 - 57) = 27.06798 eV 2 --> A'' + e( 58 - 58) = 27.16697 eV 1 --> A'' + e( 59 - 59) = 27.17193 eV 1 --> A' + e( 60 - 61) = 27.92719 eV 2 --> A' + e( 60 - 61) = 27.92719 eV 2 --> A'' + e( 62 - 63) = 28.14789 eV 2 --> A' + e( 62 - 63) = 28.14789 eV 2 --> A'' + e( 64 - 64) = 28.76270 eV 1 --> A' + e( 65 - 65) = 31.28841 eV 1 --> A' + e( 66 - 67) = 31.44802 eV 2 --> A' + e( 66 - 67) = 31.44802 eV 2 --> A'' + e( 68 - 68) = 33.95219 eV 1 --> A'' + e( 69 - 69) = 34.32690 eV 1 --> A' + e( 70 - 71) = 34.66319 eV 2 --> A' + e( 70 - 71) = 34.66319 eV 2 --> A'' + e( 72 - 73) = 34.67879 eV 2 --> 2 A' + e( 74 - 75) = 34.96644 eV 2 --> 2 A' + e( 76 - 77) = 35.64831 eV 2 --> A' + e( 76 - 77) = 35.64831 eV 2 --> A'' + e( 78 - 78) = 36.63559 eV 1 --> A' + e( 79 - 80) = 37.15152 eV 2 --> A' + e( 79 - 80) = 37.15152 eV 2 --> A'' + e( 81 - 81) = 38.00739 eV 1 --> A' + e( 82 - 82) = 38.41936 eV 1 --> A'' + e( 83 - 84) = 40.09276 eV 2 --> 2 A'' + e( 85 - 86) = 40.22273 eV 2 --> A' + e( 85 - 86) = 40.22273 eV 2 --> A'' + e( 87 - 88) = 41.24754 eV 2 --> 2 A' + e( 89 - 90) = 41.89800 eV 2 --> A' + e( 89 - 90) = 41.89800 eV 2 --> A'' + e( 91 - 92) = 43.58339 eV 2 --> A' + e( 91 - 92) = 43.58339 eV 2 --> A'' + e( 93 - 93) = 44.50158 eV 1 --> A' + e( 94 - 94) = 44.69013 eV 1 --> A' + e( 95 - 96) = 46.57326 eV 2 --> A' + e( 95 - 96) = 46.57326 eV 2 --> A'' + e( 97 - 97) = 47.50653 eV 1 --> A' + e( 98 - 99) = 50.70794 eV 2 --> A' + e( 98 - 99) = 50.70794 eV 2 --> A'' + e(100 -101) = 51.43393 eV 2 --> 2 A'' + e(102 -103) = 52.30537 eV 2 --> A' + e(102 -103) = 52.30537 eV 2 --> A'' + e(104 -105) = 53.20024 eV 2 --> A' + e(104 -105) = 53.20024 eV 2 --> A'' + e(106 -106) = 53.31576 eV 1 --> A'' + e(107 -108) = 53.35727 eV 2 --> 2 A'' + e(109 -109) = 53.72422 eV 1 --> A'' + e(110 -110) = 54.43062 eV 1 --> A' + e(111 -112) = 54.57246 eV 2 --> A' + e(111 -112) = 54.57246 eV 2 --> A'' + e(113 -114) = 55.10339 eV 2 --> 2 A' + e(115 -116) = 55.56241 eV 2 --> A' + e(115 -116) = 55.56241 eV 2 --> A'' + e(117 -117) = 55.69827 eV 1 --> A' + e(118 -119) = 55.73589 eV 2 --> A' + e(118 -119) = 55.73589 eV 2 --> A'' + e(120 -121) = 56.77148 eV 2 --> 2 A' + e(122 -122) = 57.31418 eV 1 --> A' + e(123 -123) = 57.51133 eV 1 --> A' + e(124 -125) = 57.71336 eV 2 --> 2 A' + e(126 -126) = 58.72673 eV 1 --> A'' + e(127 -128) = 59.31541 eV 2 --> A' + e(127 -128) = 59.31541 eV 2 --> A'' + e(129 -129) = 59.40485 eV 1 --> A' + e(130 -130) = 61.38447 eV 1 --> A' + e(131 -131) = 61.73915 eV 1 --> A'' + e(132 -133) = 62.27159 eV 2 --> A' + e(132 -133) = 62.27159 eV 2 --> A'' + e(134 -135) = 62.33936 eV 2 --> A' + e(134 -135) = 62.33936 eV 2 --> A'' + e(136 -137) = 64.31902 eV 2 --> A' + e(136 -137) = 64.31902 eV 2 --> A'' + e(138 -139) = 64.72680 eV 2 --> A' + e(138 -139) = 64.72680 eV 2 --> A'' + e(140 -140) = 65.44450 eV 1 --> A'' + e(141 -142) = 65.56762 eV 2 --> 2 A' + e(143 -143) = 65.77097 eV 1 --> A' + e(144 -145) = 66.89808 eV 2 --> A' + e(144 -145) = 66.89808 eV 2 --> A'' + e(146 -147) = 67.94682 eV 2 --> A' + e(146 -147) = 67.94682 eV 2 --> A'' + e(148 -149) = 68.87025 eV 2 --> A' + e(148 -149) = 68.87025 eV 2 --> A'' + e(150 -151) = 69.33921 eV 2 --> 2 A'' + e(152 -153) = 69.42790 eV 2 --> A' + e(152 -153) = 69.42790 eV 2 --> A'' + e(154 -155) = 69.90705 eV 2 --> A' + e(154 -155) = 69.90705 eV 2 --> A'' + e(156 -156) = 70.24903 eV 1 --> A'' + e(157 -157) = 71.71147 eV 1 --> A' + e(158 -158) = 71.82941 eV 1 --> A' + e(159 -159) = 72.30597 eV 1 --> A' + e(160 -160) = 72.43141 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.27500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.72729 eV 1 --> A' + e( 2 - 3) = -4.93379 eV 2 --> 2 A' + e( 4 - 5) = -2.75705 eV 2 --> A' + e( 4 - 5) = -2.75705 eV 2 --> A'' + e( 6 - 7) = -1.11566 eV 2 --> A' + e( 6 - 7) = -1.11566 eV 2 --> A'' + e( 8 - 8) = 0.14410 eV 1 --> A' + e( 9 - 10) = 1.19581 eV 2 --> A' + e( 9 - 10) = 1.19581 eV 2 --> A'' + e( 11 - 11) = 1.85020 eV 1 --> A' + e( 12 - 12) = 3.92934 eV 1 --> A' + e( 13 - 14) = 4.51747 eV 2 --> A' + e( 13 - 14) = 4.51747 eV 2 --> A'' + e( 15 - 16) = 4.82908 eV 2 --> 2 A' + e( 17 - 18) = 6.27989 eV 2 --> A' + e( 17 - 18) = 6.27989 eV 2 --> A'' + e( 19 - 20) = 6.58443 eV 2 --> A' + e( 19 - 20) = 6.58443 eV 2 --> A'' + e( 21 - 22) = 7.72170 eV 2 --> A' + e( 21 - 22) = 7.72170 eV 2 --> A'' + e( 23 - 23) = 8.20026 eV 1 --> A'' + e( 24 - 25) = 8.33735 eV 2 --> A' + e( 24 - 25) = 8.33735 eV 2 --> A'' + e( 26 - 26) = 8.87987 eV 1 --> A' + e( 27 - 27) = 9.66772 eV 1 --> A' + e( 28 - 29) = 9.76031 eV 2 --> 2 A'' + e( 30 - 31) = 10.12208 eV 2 --> 2 A' + e( 32 - 32) = 12.47352 eV 1 --> A'' + e( 33 - 33) = 19.30198 eV 1 --> A' + e( 34 - 35) = 20.14826 eV 2 --> A' + e( 34 - 35) = 20.14826 eV 2 --> A'' + e( 36 - 37) = 20.16501 eV 2 --> 2 A' + e( 38 - 38) = 20.41751 eV 1 --> A'' + e( 39 - 39) = 21.80021 eV 1 --> A' + e( 40 - 41) = 21.85114 eV 2 --> A' + e( 40 - 41) = 21.85114 eV 2 --> A'' + e( 42 - 42) = 21.86989 eV 1 --> A' + e( 43 - 44) = 22.60709 eV 2 --> A' + e( 43 - 44) = 22.60709 eV 2 --> A'' + e( 45 - 46) = 23.05034 eV 2 --> A' + e( 45 - 46) = 23.05034 eV 2 --> A'' + e( 47 - 48) = 23.71679 eV 2 --> 2 A' + e( 49 - 50) = 23.77663 eV 2 --> 2 A'' + e( 51 - 51) = 25.07174 eV 1 --> A' + e( 52 - 53) = 25.78937 eV 2 --> A' + e( 52 - 53) = 25.78937 eV 2 --> A'' + e( 54 - 55) = 26.37761 eV 2 --> 2 A' + e( 56 - 57) = 26.91445 eV 2 --> A' + e( 56 - 57) = 26.91445 eV 2 --> A'' + e( 58 - 58) = 27.18146 eV 1 --> A' + e( 59 - 59) = 27.38273 eV 1 --> A'' + e( 60 - 61) = 28.05493 eV 2 --> A' + e( 60 - 61) = 28.05493 eV 2 --> A'' + e( 62 - 63) = 28.28553 eV 2 --> A' + e( 62 - 63) = 28.28553 eV 2 --> A'' + e( 64 - 64) = 28.85932 eV 1 --> A' + e( 65 - 66) = 31.52338 eV 2 --> A' + e( 65 - 66) = 31.52338 eV 2 --> A'' + e( 67 - 67) = 31.56892 eV 1 --> A' + e( 68 - 68) = 34.07102 eV 1 --> A'' + e( 69 - 69) = 34.25700 eV 1 --> A' + e( 70 - 71) = 34.65886 eV 2 --> 2 A' + e( 72 - 73) = 34.81726 eV 2 --> A' + e( 72 - 73) = 34.81726 eV 2 --> A'' + e( 74 - 75) = 35.04981 eV 2 --> 2 A' + e( 76 - 77) = 35.67428 eV 2 --> A' + e( 76 - 77) = 35.67428 eV 2 --> A'' + e( 78 - 78) = 36.61649 eV 1 --> A' + e( 79 - 80) = 37.22394 eV 2 --> A' + e( 79 - 80) = 37.22394 eV 2 --> A'' + e( 81 - 81) = 37.93620 eV 1 --> A' + e( 82 - 82) = 38.74987 eV 1 --> A'' + e( 83 - 84) = 39.98120 eV 2 --> 2 A'' + e( 85 - 86) = 40.08463 eV 2 --> A' + e( 85 - 86) = 40.08463 eV 2 --> A'' + e( 87 - 88) = 40.99684 eV 2 --> 2 A' + e( 89 - 90) = 42.24917 eV 2 --> A' + e( 89 - 90) = 42.24917 eV 2 --> A'' + e( 91 - 92) = 43.27508 eV 2 --> A' + e( 91 - 92) = 43.27508 eV 2 --> A'' + e( 93 - 93) = 44.23067 eV 1 --> A' + e( 94 - 94) = 44.49093 eV 1 --> A' + e( 95 - 96) = 46.53574 eV 2 --> A' + e( 95 - 96) = 46.53574 eV 2 --> A'' + e( 97 - 97) = 47.56431 eV 1 --> A' + e( 98 - 99) = 50.89996 eV 2 --> A' + e( 98 - 99) = 50.89996 eV 2 --> A'' + e(100 -101) = 51.19304 eV 2 --> 2 A'' + e(102 -103) = 51.99675 eV 2 --> A' + e(102 -103) = 51.99675 eV 2 --> A'' + e(104 -105) = 52.99808 eV 2 --> A' + e(104 -105) = 52.99808 eV 2 --> A'' + e(106 -106) = 53.05884 eV 1 --> A'' + e(107 -107) = 53.20102 eV 1 --> A'' + e(108 -109) = 53.93220 eV 2 --> 2 A'' + e(110 -111) = 54.69497 eV 2 --> A' + e(110 -111) = 54.69497 eV 2 --> A'' + e(112 -112) = 54.73824 eV 1 --> A' + e(113 -114) = 55.29714 eV 2 --> A' + e(113 -114) = 55.29714 eV 2 --> A'' + e(115 -116) = 55.34193 eV 2 --> 2 A' + e(117 -118) = 55.76281 eV 2 --> A' + e(117 -118) = 55.76281 eV 2 --> A'' + e(119 -119) = 56.05138 eV 1 --> A' + e(120 -121) = 56.43576 eV 2 --> 2 A' + e(122 -122) = 56.86797 eV 1 --> A' + e(123 -123) = 57.52155 eV 1 --> A' + e(124 -125) = 58.18689 eV 2 --> 2 A' + e(126 -126) = 58.87935 eV 1 --> A'' + e(127 -127) = 59.37615 eV 1 --> A' + e(128 -129) = 59.55802 eV 2 --> A' + e(128 -129) = 59.55802 eV 2 --> A'' + e(130 -130) = 61.32506 eV 1 --> A'' + e(131 -131) = 61.75609 eV 1 --> A' + e(132 -133) = 62.19593 eV 2 --> A' + e(132 -133) = 62.19593 eV 2 --> A'' + e(134 -135) = 62.51004 eV 2 --> A' + e(134 -135) = 62.51004 eV 2 --> A'' + e(136 -137) = 63.76692 eV 2 --> A' + e(136 -137) = 63.76692 eV 2 --> A'' + e(138 -139) = 64.95044 eV 2 --> A' + e(138 -139) = 64.95044 eV 2 --> A'' + e(140 -140) = 65.08309 eV 1 --> A'' + e(141 -141) = 65.73461 eV 1 --> A' + e(142 -143) = 65.74337 eV 2 --> 2 A' + e(144 -145) = 67.10857 eV 2 --> A' + e(144 -145) = 67.10857 eV 2 --> A'' + e(146 -147) = 67.98406 eV 2 --> A' + e(146 -147) = 67.98406 eV 2 --> A'' + e(148 -149) = 69.08962 eV 2 --> A' + e(148 -149) = 69.08962 eV 2 --> A'' + e(150 -151) = 69.09868 eV 2 --> A' + e(150 -151) = 69.09868 eV 2 --> A'' + e(152 -153) = 69.54736 eV 2 --> 2 A'' + e(154 -154) = 69.71276 eV 1 --> A'' + e(155 -156) = 69.82443 eV 2 --> A' + e(155 -156) = 69.82443 eV 2 --> A'' + e(157 -157) = 71.53109 eV 1 --> A' + e(158 -158) = 71.75403 eV 1 --> A' + e(159 -160) = 72.20485 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.26250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.84962 eV 1 --> A' + e( 2 - 3) = -4.83279 eV 2 --> 2 A' + e( 4 - 5) = -2.65620 eV 2 --> A' + e( 4 - 5) = -2.65620 eV 2 --> A'' + e( 6 - 7) = -1.22262 eV 2 --> A' + e( 6 - 7) = -1.22262 eV 2 --> A'' + e( 8 - 8) = 0.27688 eV 1 --> A' + e( 9 - 10) = 1.09857 eV 2 --> A' + e( 9 - 10) = 1.09857 eV 2 --> A'' + e( 11 - 11) = 1.73998 eV 1 --> A' + e( 12 - 12) = 3.98066 eV 1 --> A' + e( 13 - 14) = 4.44699 eV 2 --> A' + e( 13 - 14) = 4.44699 eV 2 --> A'' + e( 15 - 16) = 4.54311 eV 2 --> 2 A' + e( 17 - 18) = 6.33043 eV 2 --> A' + e( 17 - 18) = 6.33043 eV 2 --> A'' + e( 19 - 20) = 6.82268 eV 2 --> A' + e( 19 - 20) = 6.82268 eV 2 --> A'' + e( 21 - 22) = 7.57134 eV 2 --> A' + e( 21 - 22) = 7.57134 eV 2 --> A'' + e( 23 - 23) = 8.10612 eV 1 --> A'' + e( 24 - 25) = 8.51773 eV 2 --> A' + e( 24 - 25) = 8.51773 eV 2 --> A'' + e( 26 - 26) = 9.14155 eV 1 --> A' + e( 27 - 28) = 9.81051 eV 2 --> 2 A'' + e( 29 - 29) = 9.90338 eV 1 --> A' + e( 30 - 31) = 10.15670 eV 2 --> 2 A' + e( 32 - 32) = 12.55961 eV 1 --> A'' + e( 33 - 33) = 19.20730 eV 1 --> A' + e( 34 - 35) = 19.95017 eV 2 --> A' + e( 34 - 35) = 19.95017 eV 2 --> A'' + e( 36 - 36) = 20.29493 eV 1 --> A'' + e( 37 - 38) = 20.30718 eV 2 --> 2 A' + e( 39 - 39) = 21.68081 eV 1 --> A' + e( 40 - 40) = 21.70929 eV 1 --> A' + e( 41 - 42) = 21.79340 eV 2 --> A' + e( 41 - 42) = 21.79340 eV 2 --> A'' + e( 43 - 44) = 22.32711 eV 2 --> A' + e( 43 - 44) = 22.32711 eV 2 --> A'' + e( 45 - 46) = 22.96663 eV 2 --> A' + e( 45 - 46) = 22.96663 eV 2 --> A'' + e( 47 - 48) = 23.61293 eV 2 --> 2 A' + e( 49 - 50) = 23.65671 eV 2 --> 2 A'' + e( 51 - 51) = 24.63064 eV 1 --> A' + e( 52 - 53) = 26.10716 eV 2 --> A' + e( 52 - 53) = 26.10716 eV 2 --> A'' + e( 54 - 55) = 26.64416 eV 2 --> 2 A' + e( 56 - 57) = 26.71688 eV 2 --> A' + e( 56 - 57) = 26.71688 eV 2 --> A'' + e( 58 - 58) = 27.18637 eV 1 --> A' + e( 59 - 59) = 27.59534 eV 1 --> A'' + e( 60 - 61) = 28.17775 eV 2 --> A' + e( 60 - 61) = 28.17775 eV 2 --> A'' + e( 62 - 63) = 28.42206 eV 2 --> A' + e( 62 - 63) = 28.42206 eV 2 --> A'' + e( 64 - 64) = 28.95546 eV 1 --> A' + e( 65 - 66) = 31.64504 eV 2 --> A' + e( 65 - 66) = 31.64504 eV 2 --> A'' + e( 67 - 67) = 31.86166 eV 1 --> A' + e( 68 - 68) = 34.17942 eV 1 --> A' + e( 69 - 69) = 34.20609 eV 1 --> A'' + e( 70 - 71) = 34.61381 eV 2 --> 2 A' + e( 72 - 73) = 34.97389 eV 2 --> A' + e( 72 - 73) = 34.97389 eV 2 --> A'' + e( 74 - 75) = 35.17294 eV 2 --> 2 A' + e( 76 - 77) = 35.69758 eV 2 --> A' + e( 76 - 77) = 35.69758 eV 2 --> A'' + e( 78 - 78) = 36.61728 eV 1 --> A' + e( 79 - 80) = 37.29058 eV 2 --> A' + e( 79 - 80) = 37.29058 eV 2 --> A'' + e( 81 - 81) = 37.86178 eV 1 --> A' + e( 82 - 82) = 39.08927 eV 1 --> A'' + e( 83 - 84) = 39.88219 eV 2 --> 2 A'' + e( 85 - 86) = 39.95667 eV 2 --> A' + e( 85 - 86) = 39.95667 eV 2 --> A'' + e( 87 - 88) = 40.75782 eV 2 --> 2 A' + e( 89 - 90) = 42.59336 eV 2 --> A' + e( 89 - 90) = 42.59336 eV 2 --> A'' + e( 91 - 92) = 42.96123 eV 2 --> A' + e( 91 - 92) = 42.96123 eV 2 --> A'' + e( 93 - 93) = 43.96360 eV 1 --> A' + e( 94 - 94) = 44.30031 eV 1 --> A' + e( 95 - 96) = 46.49603 eV 2 --> A' + e( 95 - 96) = 46.49603 eV 2 --> A'' + e( 97 - 97) = 47.61150 eV 1 --> A' + e( 98 - 99) = 50.94659 eV 2 --> 2 A'' + e(100 -101) = 51.09875 eV 2 --> A' + e(100 -101) = 51.09875 eV 2 --> A'' + e(102 -103) = 51.68791 eV 2 --> A' + e(102 -103) = 51.68791 eV 2 --> A'' + e(104 -104) = 52.40032 eV 1 --> A'' + e(105 -106) = 52.82009 eV 2 --> A' + e(105 -106) = 52.82009 eV 2 --> A'' + e(107 -107) = 53.09073 eV 1 --> A'' + e(108 -109) = 54.52543 eV 2 --> 2 A'' + e(110 -111) = 54.83668 eV 2 --> A' + e(110 -111) = 54.83668 eV 2 --> A'' + e(112 -113) = 54.84817 eV 2 --> A' + e(112 -113) = 54.84817 eV 2 --> A'' + e(114 -114) = 55.05244 eV 1 --> A' + e(115 -116) = 55.52955 eV 2 --> 2 A' + e(117 -118) = 55.98296 eV 2 --> A' + e(117 -118) = 55.98296 eV 2 --> A'' + e(119 -120) = 56.11409 eV 2 --> 2 A' + e(121 -121) = 56.25592 eV 1 --> A' + e(122 -122) = 56.40794 eV 1 --> A' + e(123 -123) = 57.71276 eV 1 --> A' + e(124 -125) = 58.69193 eV 2 --> 2 A' + e(126 -126) = 59.02782 eV 1 --> A'' + e(127 -127) = 59.32704 eV 1 --> A' + e(128 -129) = 59.79705 eV 2 --> A' + e(128 -129) = 59.79705 eV 2 --> A'' + e(130 -130) = 60.88478 eV 1 --> A'' + e(131 -132) = 62.06613 eV 2 --> A' + e(131 -132) = 62.06613 eV 2 --> A'' + e(133 -133) = 62.11015 eV 1 --> A' + e(134 -135) = 62.74463 eV 2 --> A' + e(134 -135) = 62.74463 eV 2 --> A'' + e(136 -137) = 63.21395 eV 2 --> A' + e(136 -137) = 63.21395 eV 2 --> A'' + e(138 -138) = 64.75685 eV 1 --> A'' + e(139 -140) = 65.14840 eV 2 --> A' + e(139 -140) = 65.14840 eV 2 --> A'' + e(141 -141) = 65.72757 eV 1 --> A' + e(142 -143) = 65.93181 eV 2 --> 2 A' + e(144 -145) = 67.32740 eV 2 --> A' + e(144 -145) = 67.32740 eV 2 --> A'' + e(146 -147) = 68.06361 eV 2 --> A' + e(146 -147) = 68.06361 eV 2 --> A'' + e(148 -149) = 68.75710 eV 2 --> A' + e(148 -149) = 68.75710 eV 2 --> A'' + e(150 -150) = 69.19366 eV 1 --> A'' + e(151 -152) = 69.30629 eV 2 --> A' + e(151 -152) = 69.30629 eV 2 --> A'' + e(153 -154) = 69.70550 eV 2 --> A' + e(153 -154) = 69.70550 eV 2 --> A'' + e(155 -156) = 69.74900 eV 2 --> 2 A'' + e(157 -157) = 71.29407 eV 1 --> A' + e(158 -158) = 71.67176 eV 1 --> A' + e(159 -160) = 72.00668 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.96559 eV 1 --> A' + e( 2 - 3) = -4.72693 eV 2 --> 2 A' + e( 4 - 5) = -2.55006 eV 2 --> A' + e( 4 - 5) = -2.55006 eV 2 --> A'' + e( 6 - 7) = -1.32493 eV 2 --> A' + e( 6 - 7) = -1.32493 eV 2 --> A'' + e( 8 - 8) = 0.38977 eV 1 --> A' + e( 9 - 10) = 1.00327 eV 2 --> A' + e( 9 - 10) = 1.00327 eV 2 --> A'' + e( 11 - 11) = 1.63533 eV 1 --> A' + e( 12 - 12) = 4.05921 eV 1 --> A' + e( 13 - 14) = 4.25749 eV 2 --> 2 A' + e( 15 - 16) = 4.36031 eV 2 --> A' + e( 15 - 16) = 4.36031 eV 2 --> A'' + e( 17 - 18) = 6.38186 eV 2 --> A' + e( 17 - 18) = 6.38186 eV 2 --> A'' + e( 19 - 20) = 7.06381 eV 2 --> A' + e( 19 - 20) = 7.06381 eV 2 --> A'' + e( 21 - 22) = 7.43777 eV 2 --> A' + e( 21 - 22) = 7.43777 eV 2 --> A'' + e( 23 - 23) = 8.01477 eV 1 --> A'' + e( 24 - 25) = 8.69341 eV 2 --> A' + e( 24 - 25) = 8.69341 eV 2 --> A'' + e( 26 - 26) = 9.40580 eV 1 --> A' + e( 27 - 28) = 9.86127 eV 2 --> 2 A'' + e( 29 - 29) = 10.13924 eV 1 --> A' + e( 30 - 31) = 10.18930 eV 2 --> 2 A' + e( 32 - 32) = 12.64152 eV 1 --> A'' + e( 33 - 33) = 19.11651 eV 1 --> A' + e( 34 - 35) = 19.75853 eV 2 --> A' + e( 34 - 35) = 19.75853 eV 2 --> A'' + e( 36 - 36) = 20.18357 eV 1 --> A'' + e( 37 - 38) = 20.44294 eV 2 --> 2 A' + e( 39 - 39) = 21.49666 eV 1 --> A' + e( 40 - 40) = 21.61031 eV 1 --> A' + e( 41 - 42) = 21.74437 eV 2 --> A' + e( 41 - 42) = 21.74437 eV 2 --> A'' + e( 43 - 44) = 22.04482 eV 2 --> A' + e( 43 - 44) = 22.04482 eV 2 --> A'' + e( 45 - 46) = 22.88608 eV 2 --> A' + e( 45 - 46) = 22.88608 eV 2 --> A'' + e( 47 - 48) = 23.50499 eV 2 --> 2 A' + e( 49 - 50) = 23.53467 eV 2 --> 2 A'' + e( 51 - 51) = 24.18986 eV 1 --> A' + e( 52 - 53) = 26.43115 eV 2 --> A' + e( 52 - 53) = 26.43115 eV 2 --> A'' + e( 54 - 55) = 26.48369 eV 2 --> A' + e( 54 - 55) = 26.48369 eV 2 --> A'' + e( 56 - 57) = 26.90984 eV 2 --> 2 A' + e( 58 - 58) = 27.18842 eV 1 --> A' + e( 59 - 59) = 27.80793 eV 1 --> A'' + e( 60 - 61) = 28.29314 eV 2 --> A' + e( 60 - 61) = 28.29314 eV 2 --> A'' + e( 62 - 63) = 28.55505 eV 2 --> A' + e( 62 - 63) = 28.55505 eV 2 --> A'' + e( 64 - 64) = 29.05285 eV 1 --> A' + e( 65 - 66) = 31.80375 eV 2 --> A' + e( 65 - 66) = 31.80375 eV 2 --> A'' + e( 67 - 67) = 32.15796 eV 1 --> A' + e( 68 - 68) = 34.10091 eV 1 --> A' + e( 69 - 69) = 34.35739 eV 1 --> A'' + e( 70 - 71) = 34.56246 eV 2 --> 2 A' + e( 72 - 73) = 35.13044 eV 2 --> A' + e( 72 - 73) = 35.13044 eV 2 --> A'' + e( 74 - 75) = 35.31318 eV 2 --> 2 A' + e( 76 - 77) = 35.71866 eV 2 --> A' + e( 76 - 77) = 35.71866 eV 2 --> A'' + e( 78 - 78) = 36.64020 eV 1 --> A' + e( 79 - 80) = 37.35144 eV 2 --> A' + e( 79 - 80) = 37.35144 eV 2 --> A'' + e( 81 - 81) = 37.78687 eV 1 --> A' + e( 82 - 82) = 39.43613 eV 1 --> A'' + e( 83 - 84) = 39.79447 eV 2 --> 2 A'' + e( 85 - 86) = 39.83882 eV 2 --> A' + e( 85 - 86) = 39.83882 eV 2 --> A'' + e( 87 - 88) = 40.52891 eV 2 --> 2 A' + e( 89 - 90) = 42.64628 eV 2 --> A' + e( 89 - 90) = 42.64628 eV 2 --> A'' + e( 91 - 92) = 42.92721 eV 2 --> A' + e( 91 - 92) = 42.92721 eV 2 --> A'' + e( 93 - 93) = 43.70345 eV 1 --> A' + e( 94 - 94) = 44.11776 eV 1 --> A' + e( 95 - 96) = 46.45329 eV 2 --> A' + e( 95 - 96) = 46.45329 eV 2 --> A'' + e( 97 - 97) = 47.64506 eV 1 --> A' + e( 98 - 99) = 50.69890 eV 2 --> 2 A'' + e(100 -101) = 51.28748 eV 2 --> A' + e(100 -101) = 51.28748 eV 2 --> A'' + e(102 -103) = 51.38093 eV 2 --> A' + e(102 -103) = 51.38093 eV 2 --> A'' + e(104 -104) = 51.74905 eV 1 --> A'' + e(105 -106) = 52.68597 eV 2 --> A' + e(105 -106) = 52.68597 eV 2 --> A'' + e(107 -107) = 52.98650 eV 1 --> A'' + e(108 -109) = 54.39117 eV 2 --> A' + e(108 -109) = 54.39117 eV 2 --> A'' + e(110 -111) = 54.99583 eV 2 --> A' + e(110 -111) = 54.99583 eV 2 --> A'' + e(112 -113) = 55.13140 eV 2 --> 2 A'' + e(114 -114) = 55.37392 eV 1 --> A' + e(115 -116) = 55.46596 eV 2 --> 2 A' + e(117 -117) = 55.65434 eV 1 --> A' + e(118 -119) = 56.00758 eV 2 --> 2 A' + e(120 -121) = 56.21589 eV 2 --> A' + e(120 -121) = 56.21589 eV 2 --> A'' + e(122 -122) = 56.76932 eV 1 --> A' + e(123 -123) = 57.91830 eV 1 --> A' + e(124 -124) = 59.18954 eV 1 --> A'' + e(125 -126) = 59.20913 eV 2 --> 2 A' + e(127 -127) = 59.26885 eV 1 --> A' + e(128 -129) = 60.02754 eV 2 --> A' + e(128 -129) = 60.02754 eV 2 --> A'' + e(130 -130) = 60.42028 eV 1 --> A'' + e(131 -132) = 61.95023 eV 2 --> A' + e(131 -132) = 61.95023 eV 2 --> A'' + e(133 -133) = 62.44465 eV 1 --> A' + e(134 -135) = 62.66717 eV 2 --> A' + e(134 -135) = 62.66717 eV 2 --> A'' + e(136 -137) = 62.97618 eV 2 --> A' + e(136 -137) = 62.97618 eV 2 --> A'' + e(138 -138) = 64.46034 eV 1 --> A'' + e(139 -140) = 65.31523 eV 2 --> A' + e(139 -140) = 65.31523 eV 2 --> A'' + e(141 -141) = 65.74576 eV 1 --> A' + e(142 -143) = 66.13234 eV 2 --> 2 A' + e(144 -145) = 67.55295 eV 2 --> A' + e(144 -145) = 67.55295 eV 2 --> A'' + e(146 -147) = 68.18917 eV 2 --> A' + e(146 -147) = 68.18917 eV 2 --> A'' + e(148 -149) = 68.42971 eV 2 --> A' + e(148 -149) = 68.42971 eV 2 --> A'' + e(150 -150) = 68.69248 eV 1 --> A'' + e(151 -152) = 69.49338 eV 2 --> A' + e(151 -152) = 69.49338 eV 2 --> A'' + e(153 -154) = 69.55785 eV 2 --> A' + e(153 -154) = 69.55785 eV 2 --> A'' + e(155 -156) = 69.94006 eV 2 --> 2 A'' + e(157 -157) = 71.00619 eV 1 --> A' + e(158 -158) = 71.57895 eV 1 --> A' + e(159 -160) = 71.83369 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.23750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.07695 eV 1 --> A' + e( 2 - 3) = -4.61613 eV 2 --> 2 A' + e( 4 - 5) = -2.43867 eV 2 --> A' + e( 4 - 5) = -2.43867 eV 2 --> A'' + e( 6 - 7) = -1.42234 eV 2 --> A' + e( 6 - 7) = -1.42234 eV 2 --> A'' + e( 8 - 8) = 0.48183 eV 1 --> A' + e( 9 - 10) = 0.91117 eV 2 --> A' + e( 9 - 10) = 0.91117 eV 2 --> A'' + e( 11 - 11) = 1.53462 eV 1 --> A' + e( 12 - 13) = 3.97325 eV 2 --> 2 A' + e( 14 - 14) = 4.15898 eV 1 --> A' + e( 15 - 16) = 4.25652 eV 2 --> A' + e( 15 - 16) = 4.25652 eV 2 --> A'' + e( 17 - 18) = 6.43389 eV 2 --> A' + e( 17 - 18) = 6.43389 eV 2 --> A'' + e( 19 - 20) = 7.30821 eV 2 --> A' + e( 19 - 20) = 7.30821 eV 2 --> A'' + e( 21 - 22) = 7.32231 eV 2 --> A' + e( 21 - 22) = 7.32231 eV 2 --> A'' + e( 23 - 23) = 7.92519 eV 1 --> A'' + e( 24 - 25) = 8.86434 eV 2 --> A' + e( 24 - 25) = 8.86434 eV 2 --> A'' + e( 26 - 26) = 9.66963 eV 1 --> A' + e( 27 - 28) = 9.91277 eV 2 --> 2 A'' + e( 29 - 30) = 10.22134 eV 2 --> 2 A' + e( 31 - 31) = 10.37362 eV 1 --> A' + e( 32 - 32) = 12.71718 eV 1 --> A'' + e( 33 - 33) = 19.02879 eV 1 --> A' + e( 34 - 35) = 19.57401 eV 2 --> A' + e( 34 - 35) = 19.57401 eV 2 --> A'' + e( 36 - 36) = 20.06947 eV 1 --> A'' + e( 37 - 38) = 20.57359 eV 2 --> 2 A' + e( 39 - 39) = 21.31276 eV 1 --> A' + e( 40 - 40) = 21.49652 eV 1 --> A' + e( 41 - 42) = 21.70544 eV 2 --> A' + e( 41 - 42) = 21.70544 eV 2 --> A'' + e( 43 - 44) = 21.76390 eV 2 --> A' + e( 43 - 44) = 21.76390 eV 2 --> A'' + e( 45 - 46) = 22.80965 eV 2 --> A' + e( 45 - 46) = 22.80965 eV 2 --> A'' + e( 47 - 48) = 23.39847 eV 2 --> 2 A' + e( 49 - 50) = 23.41184 eV 2 --> 2 A'' + e( 51 - 51) = 23.74552 eV 1 --> A' + e( 52 - 53) = 26.22573 eV 2 --> A' + e( 52 - 53) = 26.22573 eV 2 --> A'' + e( 54 - 55) = 26.75648 eV 2 --> A' + e( 54 - 55) = 26.75648 eV 2 --> A'' + e( 56 - 57) = 27.17161 eV 2 --> 2 A' + e( 58 - 58) = 27.18208 eV 1 --> A' + e( 59 - 59) = 28.00451 eV 1 --> A'' + e( 60 - 61) = 28.40424 eV 2 --> A' + e( 60 - 61) = 28.40424 eV 2 --> A'' + e( 62 - 63) = 28.68457 eV 2 --> A' + e( 62 - 63) = 28.68457 eV 2 --> A'' + e( 64 - 64) = 29.13925 eV 1 --> A' + e( 65 - 66) = 31.99420 eV 2 --> A' + e( 65 - 66) = 31.99420 eV 2 --> A'' + e( 67 - 67) = 32.45546 eV 1 --> A' + e( 68 - 68) = 34.01097 eV 1 --> A' + e( 69 - 70) = 34.51415 eV 2 --> 2 A' + e( 71 - 71) = 34.52488 eV 1 --> A'' + e( 72 - 73) = 35.28576 eV 2 --> A' + e( 72 - 73) = 35.28576 eV 2 --> A'' + e( 74 - 75) = 35.46500 eV 2 --> 2 A' + e( 76 - 77) = 35.73862 eV 2 --> A' + e( 76 - 77) = 35.73862 eV 2 --> A'' + e( 78 - 78) = 36.68363 eV 1 --> A' + e( 79 - 80) = 37.40950 eV 2 --> A' + e( 79 - 80) = 37.40950 eV 2 --> A'' + e( 81 - 81) = 37.70466 eV 1 --> A' + e( 82 - 83) = 39.71789 eV 2 --> 2 A'' + e( 84 - 85) = 39.73247 eV 2 --> A' + e( 84 - 85) = 39.73247 eV 2 --> A'' + e( 86 - 86) = 39.78935 eV 1 --> A'' + e( 87 - 88) = 40.31018 eV 2 --> 2 A' + e( 89 - 90) = 42.33420 eV 2 --> A' + e( 89 - 90) = 42.33420 eV 2 --> A'' + e( 91 - 92) = 43.24816 eV 2 --> A' + e( 91 - 92) = 43.24816 eV 2 --> A'' + e( 93 - 93) = 43.44987 eV 1 --> A' + e( 94 - 94) = 43.94262 eV 1 --> A' + e( 95 - 96) = 46.40813 eV 2 --> A' + e( 95 - 96) = 46.40813 eV 2 --> A'' + e( 97 - 97) = 47.65876 eV 1 --> A' + e( 98 - 99) = 50.45353 eV 2 --> 2 A'' + e(100 -101) = 51.07957 eV 2 --> A' + e(100 -101) = 51.07957 eV 2 --> A'' + e(102 -102) = 51.10439 eV 1 --> A'' + e(103 -104) = 51.43073 eV 2 --> A' + e(103 -104) = 51.43073 eV 2 --> A'' + e(105 -106) = 52.63387 eV 2 --> A' + e(105 -106) = 52.63387 eV 2 --> A'' + e(107 -107) = 52.88114 eV 1 --> A'' + e(108 -109) = 53.93063 eV 2 --> A' + e(108 -109) = 53.93063 eV 2 --> A'' + e(110 -110) = 55.06295 eV 1 --> A' + e(111 -112) = 55.10647 eV 2 --> 2 A' + e(113 -114) = 55.17020 eV 2 --> A' + e(113 -114) = 55.17020 eV 2 --> A'' + e(115 -115) = 55.70068 eV 1 --> A' + e(116 -117) = 55.74807 eV 2 --> 2 A'' + e(118 -119) = 56.17255 eV 2 --> 2 A' + e(120 -121) = 56.45878 eV 2 --> A' + e(120 -121) = 56.45878 eV 2 --> A'' + e(122 -122) = 57.12054 eV 1 --> A' + e(123 -123) = 58.11685 eV 1 --> A' + e(124 -124) = 59.20507 eV 1 --> A' + e(125 -125) = 59.32215 eV 1 --> A'' + e(126 -127) = 59.73474 eV 2 --> 2 A' + e(128 -128) = 59.93453 eV 1 --> A'' + e(129 -130) = 60.23912 eV 2 --> A' + e(129 -130) = 60.23912 eV 2 --> A'' + e(131 -132) = 61.84866 eV 2 --> A' + e(131 -132) = 61.84866 eV 2 --> A'' + e(133 -134) = 62.14087 eV 2 --> A' + e(133 -134) = 62.14087 eV 2 --> A'' + e(135 -135) = 62.74942 eV 1 --> A' + e(136 -137) = 63.20763 eV 2 --> A' + e(136 -137) = 63.20763 eV 2 --> A'' + e(138 -138) = 64.19035 eV 1 --> A'' + e(139 -140) = 65.45176 eV 2 --> A' + e(139 -140) = 65.45176 eV 2 --> A'' + e(141 -141) = 65.77303 eV 1 --> A' + e(142 -143) = 66.34575 eV 2 --> 2 A' + e(144 -145) = 67.78511 eV 2 --> A' + e(144 -145) = 67.78511 eV 2 --> A'' + e(146 -147) = 68.10803 eV 2 --> A' + e(146 -147) = 68.10803 eV 2 --> A'' + e(148 -148) = 68.20936 eV 1 --> A'' + e(149 -150) = 68.36129 eV 2 --> A' + e(149 -150) = 68.36129 eV 2 --> A'' + e(151 -152) = 69.38649 eV 2 --> A' + e(151 -152) = 69.38649 eV 2 --> A'' + e(153 -154) = 69.66435 eV 2 --> A' + e(153 -154) = 69.66435 eV 2 --> A'' + e(155 -156) = 70.12128 eV 2 --> 2 A'' + e(157 -157) = 70.66464 eV 1 --> A' + e(158 -158) = 71.46968 eV 1 --> A' + e(159 -160) = 71.68507 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.22500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.18269 eV 1 --> A' + e( 2 - 3) = -4.50066 eV 2 --> 2 A' + e( 4 - 5) = -2.32203 eV 2 --> A' + e( 4 - 5) = -2.32203 eV 2 --> A'' + e( 6 - 7) = -1.51517 eV 2 --> A' + e( 6 - 7) = -1.51517 eV 2 --> A'' + e( 8 - 8) = 0.55532 eV 1 --> A' + e( 9 - 10) = 0.82199 eV 2 --> A' + e( 9 - 10) = 0.82199 eV 2 --> A'' + e( 11 - 11) = 1.43933 eV 1 --> A' + e( 12 - 13) = 3.69088 eV 2 --> 2 A' + e( 14 - 15) = 4.13592 eV 2 --> A' + e( 14 - 15) = 4.13592 eV 2 --> A'' + e( 16 - 16) = 4.28503 eV 1 --> A' + e( 17 - 18) = 6.48650 eV 2 --> A' + e( 17 - 18) = 6.48650 eV 2 --> A'' + e( 19 - 20) = 7.22656 eV 2 --> A' + e( 19 - 20) = 7.22656 eV 2 --> A'' + e( 21 - 22) = 7.55296 eV 2 --> A' + e( 21 - 22) = 7.55296 eV 2 --> A'' + e( 23 - 23) = 7.84063 eV 1 --> A'' + e( 24 - 25) = 9.02940 eV 2 --> A' + e( 24 - 25) = 9.02940 eV 2 --> A'' + e( 26 - 26) = 9.93338 eV 1 --> A' + e( 27 - 28) = 9.96455 eV 2 --> 2 A'' + e( 29 - 30) = 10.25274 eV 2 --> 2 A' + e( 31 - 31) = 10.60291 eV 1 --> A' + e( 32 - 32) = 12.78625 eV 1 --> A'' + e( 33 - 33) = 18.94550 eV 1 --> A' + e( 34 - 35) = 19.39876 eV 2 --> A' + e( 34 - 35) = 19.39876 eV 2 --> A'' + e( 36 - 36) = 19.96293 eV 1 --> A'' + e( 37 - 38) = 20.69807 eV 2 --> 2 A' + e( 39 - 39) = 21.12960 eV 1 --> A' + e( 40 - 40) = 21.37329 eV 1 --> A' + e( 41 - 42) = 21.48692 eV 2 --> A' + e( 41 - 42) = 21.48692 eV 2 --> A'' + e( 43 - 44) = 21.67482 eV 2 --> A' + e( 43 - 44) = 21.67482 eV 2 --> A'' + e( 45 - 46) = 22.73572 eV 2 --> A' + e( 45 - 46) = 22.73572 eV 2 --> A'' + e( 47 - 48) = 23.28845 eV 2 --> 2 A'' + e( 49 - 50) = 23.29328 eV 2 --> 2 A' + e( 51 - 51) = 23.30488 eV 1 --> A' + e( 52 - 53) = 25.94607 eV 2 --> A' + e( 52 - 53) = 25.94607 eV 2 --> A'' + e( 54 - 55) = 27.08017 eV 2 --> A' + e( 54 - 55) = 27.08017 eV 2 --> A'' + e( 56 - 56) = 27.16975 eV 1 --> A' + e( 57 - 58) = 27.42584 eV 2 --> 2 A' + e( 59 - 59) = 28.20384 eV 1 --> A'' + e( 60 - 61) = 28.50830 eV 2 --> A' + e( 60 - 61) = 28.50830 eV 2 --> A'' + e( 62 - 63) = 28.81106 eV 2 --> A' + e( 62 - 63) = 28.81106 eV 2 --> A'' + e( 64 - 64) = 29.23192 eV 1 --> A' + e( 65 - 66) = 32.20635 eV 2 --> A' + e( 65 - 66) = 32.20635 eV 2 --> A'' + e( 67 - 67) = 32.75815 eV 1 --> A' + e( 68 - 68) = 33.91682 eV 1 --> A' + e( 69 - 70) = 34.47308 eV 2 --> 2 A' + e( 71 - 71) = 34.70847 eV 1 --> A'' + e( 72 - 73) = 35.44102 eV 2 --> A' + e( 72 - 73) = 35.44102 eV 2 --> A'' + e( 74 - 75) = 35.62595 eV 2 --> 2 A' + e( 76 - 77) = 35.75937 eV 2 --> A' + e( 76 - 77) = 35.75937 eV 2 --> A'' + e( 78 - 78) = 36.74931 eV 1 --> A' + e( 79 - 80) = 37.45938 eV 2 --> A' + e( 79 - 80) = 37.45938 eV 2 --> A'' + e( 81 - 81) = 37.62398 eV 1 --> A' + e( 82 - 83) = 39.63498 eV 2 --> A' + e( 82 - 83) = 39.63498 eV 2 --> A'' + e( 84 - 85) = 39.65144 eV 2 --> 2 A'' + e( 86 - 87) = 40.10120 eV 2 --> 2 A' + e( 88 - 88) = 40.14995 eV 1 --> A'' + e( 89 - 90) = 42.02843 eV 2 --> A' + e( 89 - 90) = 42.02843 eV 2 --> A'' + e( 91 - 91) = 43.20416 eV 1 --> A' + e( 92 - 93) = 43.55428 eV 2 --> A' + e( 92 - 93) = 43.55428 eV 2 --> A'' + e( 94 - 94) = 43.77424 eV 1 --> A' + e( 95 - 96) = 46.36277 eV 2 --> A' + e( 95 - 96) = 46.36277 eV 2 --> A'' + e( 97 - 97) = 47.65652 eV 1 --> A' + e( 98 - 99) = 50.21182 eV 2 --> 2 A'' + e(100 -100) = 50.46691 eV 1 --> A'' + e(101 -102) = 50.78364 eV 2 --> A' + e(101 -102) = 50.78364 eV 2 --> A'' + e(103 -104) = 51.48342 eV 2 --> A' + e(103 -104) = 51.48342 eV 2 --> A'' + e(105 -106) = 52.71155 eV 2 --> A' + e(105 -106) = 52.71155 eV 2 --> A'' + e(107 -107) = 52.78476 eV 1 --> A'' + e(108 -109) = 53.46713 eV 2 --> A' + e(108 -109) = 53.46713 eV 2 --> A'' + e(110 -110) = 54.48417 eV 1 --> A' + e(111 -112) = 54.67193 eV 2 --> 2 A' + e(113 -114) = 55.35671 eV 2 --> A' + e(113 -114) = 55.35671 eV 2 --> A'' + e(115 -115) = 56.03595 eV 1 --> A' + e(116 -117) = 56.37408 eV 2 --> 2 A'' + e(118 -119) = 56.38931 eV 2 --> 2 A' + e(120 -121) = 56.70568 eV 2 --> A' + e(120 -121) = 56.70568 eV 2 --> A'' + e(122 -122) = 57.46523 eV 1 --> A' + e(123 -123) = 58.31808 eV 1 --> A' + e(124 -124) = 59.14788 eV 1 --> A' + e(125 -125) = 59.43235 eV 1 --> A'' + e(126 -126) = 59.45594 eV 1 --> A'' + e(127 -128) = 60.26370 eV 2 --> 2 A' + e(129 -130) = 60.40223 eV 2 --> A' + e(129 -130) = 60.40223 eV 2 --> A'' + e(131 -132) = 61.67128 eV 2 --> A' + e(131 -132) = 61.67128 eV 2 --> A'' + e(133 -134) = 61.76280 eV 2 --> A' + e(133 -134) = 61.76280 eV 2 --> A'' + e(135 -135) = 63.02992 eV 1 --> A' + e(136 -137) = 63.43806 eV 2 --> A' + e(136 -137) = 63.43806 eV 2 --> A'' + e(138 -138) = 63.94966 eV 1 --> A'' + e(139 -140) = 65.55900 eV 2 --> A' + e(139 -140) = 65.55900 eV 2 --> A'' + e(141 -141) = 65.81397 eV 1 --> A' + e(142 -143) = 66.57222 eV 2 --> 2 A' + e(144 -144) = 67.74551 eV 1 --> A'' + e(145 -146) = 67.79307 eV 2 --> A' + e(145 -146) = 67.79307 eV 2 --> A'' + e(147 -148) = 68.01601 eV 2 --> A' + e(147 -148) = 68.01601 eV 2 --> A'' + e(149 -150) = 68.57599 eV 2 --> A' + e(149 -150) = 68.57599 eV 2 --> A'' + e(151 -152) = 69.19618 eV 2 --> A' + e(151 -152) = 69.19618 eV 2 --> A'' + e(153 -154) = 69.81875 eV 2 --> A' + e(153 -154) = 69.81875 eV 2 --> A'' + e(155 -156) = 70.29060 eV 2 --> 2 A'' + e(157 -157) = 70.29282 eV 1 --> A' + e(158 -158) = 71.33893 eV 1 --> A' + e(159 -160) = 71.55777 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.21250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.28284 eV 1 --> A' + e( 2 - 3) = -4.38039 eV 2 --> 2 A' + e( 4 - 5) = -2.20023 eV 2 --> A' + e( 4 - 5) = -2.20023 eV 2 --> A'' + e( 6 - 7) = -1.60316 eV 2 --> A' + e( 6 - 7) = -1.60316 eV 2 --> A'' + e( 8 - 8) = 0.61093 eV 1 --> A' + e( 9 - 10) = 0.73637 eV 2 --> A' + e( 9 - 10) = 0.73637 eV 2 --> A'' + e( 11 - 11) = 1.34913 eV 1 --> A' + e( 12 - 13) = 3.41113 eV 2 --> 2 A' + e( 14 - 15) = 3.99799 eV 2 --> A' + e( 14 - 15) = 3.99799 eV 2 --> A'' + e( 16 - 16) = 4.43302 eV 1 --> A' + e( 17 - 18) = 6.53870 eV 2 --> A' + e( 17 - 18) = 6.53870 eV 2 --> A'' + e( 19 - 20) = 7.14748 eV 2 --> A' + e( 19 - 20) = 7.14748 eV 2 --> A'' + e( 21 - 21) = 7.76010 eV 1 --> A'' + e( 22 - 23) = 7.79783 eV 2 --> A' + e( 22 - 23) = 7.79783 eV 2 --> A'' + e( 24 - 25) = 9.18858 eV 2 --> A' + e( 24 - 25) = 9.18858 eV 2 --> A'' + e( 26 - 27) = 10.01662 eV 2 --> 2 A'' + e( 28 - 28) = 10.19771 eV 1 --> A' + e( 29 - 30) = 10.28345 eV 2 --> 2 A' + e( 31 - 31) = 10.83363 eV 1 --> A' + e( 32 - 32) = 12.85504 eV 1 --> A'' + e( 33 - 33) = 18.86627 eV 1 --> A' + e( 34 - 35) = 19.23029 eV 2 --> A' + e( 34 - 35) = 19.23029 eV 2 --> A'' + e( 36 - 36) = 19.86190 eV 1 --> A'' + e( 37 - 38) = 20.81856 eV 2 --> 2 A' + e( 39 - 39) = 20.95336 eV 1 --> A' + e( 40 - 41) = 21.21515 eV 2 --> A' + e( 40 - 41) = 21.21515 eV 2 --> A'' + e( 42 - 42) = 21.24108 eV 1 --> A' + e( 43 - 44) = 21.65292 eV 2 --> A' + e( 43 - 44) = 21.65292 eV 2 --> A'' + e( 45 - 46) = 22.66560 eV 2 --> A' + e( 45 - 46) = 22.66560 eV 2 --> A'' + e( 47 - 47) = 22.86906 eV 1 --> A' + e( 48 - 49) = 23.16635 eV 2 --> 2 A'' + e( 50 - 51) = 23.19136 eV 2 --> 2 A' + e( 52 - 53) = 25.65363 eV 2 --> A' + e( 52 - 53) = 25.65363 eV 2 --> A'' + e( 54 - 54) = 27.15176 eV 1 --> A' + e( 55 - 56) = 27.39660 eV 2 --> A' + e( 55 - 56) = 27.39660 eV 2 --> A'' + e( 57 - 58) = 27.66919 eV 2 --> 2 A' + e( 59 - 59) = 28.39764 eV 1 --> A'' + e( 60 - 61) = 28.60668 eV 2 --> A' + e( 60 - 61) = 28.60668 eV 2 --> A'' + e( 62 - 63) = 28.93372 eV 2 --> A' + e( 62 - 63) = 28.93372 eV 2 --> A'' + e( 64 - 64) = 29.32287 eV 1 --> A' + e( 65 - 66) = 32.43515 eV 2 --> A' + e( 65 - 66) = 32.43515 eV 2 --> A'' + e( 67 - 67) = 33.06205 eV 1 --> A' + e( 68 - 68) = 33.81975 eV 1 --> A' + e( 69 - 70) = 34.44291 eV 2 --> 2 A' + e( 71 - 71) = 34.90808 eV 1 --> A'' + e( 72 - 73) = 35.59053 eV 2 --> A' + e( 72 - 73) = 35.59053 eV 2 --> A'' + e( 74 - 75) = 35.78033 eV 2 --> A' + e( 74 - 75) = 35.78033 eV 2 --> A'' + e( 76 - 77) = 35.79613 eV 2 --> 2 A' + e( 78 - 78) = 36.83742 eV 1 --> A' + e( 79 - 80) = 37.50690 eV 2 --> A' + e( 79 - 80) = 37.50690 eV 2 --> A'' + e( 81 - 81) = 37.54260 eV 1 --> A' + e( 82 - 83) = 39.54817 eV 2 --> A' + e( 82 - 83) = 39.54817 eV 2 --> A'' + e( 84 - 85) = 39.59531 eV 2 --> 2 A'' + e( 86 - 87) = 39.90223 eV 2 --> 2 A' + e( 88 - 88) = 40.51696 eV 1 --> A'' + e( 89 - 90) = 41.73219 eV 2 --> A' + e( 89 - 90) = 41.73219 eV 2 --> A'' + e( 91 - 91) = 42.96997 eV 1 --> A' + e( 92 - 92) = 43.61204 eV 1 --> A' + e( 93 - 94) = 43.84356 eV 2 --> A' + e( 93 - 94) = 43.84356 eV 2 --> A'' + e( 95 - 96) = 46.31488 eV 2 --> A' + e( 95 - 96) = 46.31488 eV 2 --> A'' + e( 97 - 97) = 47.63497 eV 1 --> A' + e( 98 - 98) = 49.83922 eV 1 --> A'' + e( 99 -100) = 49.97607 eV 2 --> 2 A'' + e(101 -102) = 50.49502 eV 2 --> A' + e(101 -102) = 50.49502 eV 2 --> A'' + e(103 -104) = 51.43973 eV 2 --> A' + e(103 -104) = 51.43973 eV 2 --> A'' + e(105 -105) = 52.69317 eV 1 --> A'' + e(106 -107) = 52.92608 eV 2 --> A' + e(106 -107) = 52.92608 eV 2 --> A'' + e(108 -109) = 53.00386 eV 2 --> A' + e(108 -109) = 53.00386 eV 2 --> A'' + e(110 -110) = 53.91909 eV 1 --> A' + e(111 -112) = 54.21268 eV 2 --> 2 A' + e(113 -114) = 55.55008 eV 2 --> A' + e(113 -114) = 55.55008 eV 2 --> A'' + e(115 -115) = 56.37841 eV 1 --> A' + e(116 -117) = 56.61834 eV 2 --> 2 A' + e(118 -119) = 56.95428 eV 2 --> A' + e(118 -119) = 56.95428 eV 2 --> A'' + e(120 -121) = 57.00856 eV 2 --> 2 A'' + e(122 -122) = 57.79971 eV 1 --> A' + e(123 -123) = 58.51964 eV 1 --> A' + e(124 -124) = 58.91752 eV 1 --> A'' + e(125 -125) = 59.10389 eV 1 --> A' + e(126 -126) = 59.58430 eV 1 --> A'' + e(127 -128) = 60.40933 eV 2 --> A' + e(127 -128) = 60.40933 eV 2 --> A'' + e(129 -130) = 60.79219 eV 2 --> 2 A' + e(131 -132) = 61.36742 eV 2 --> A' + e(131 -132) = 61.36742 eV 2 --> A'' + e(133 -134) = 61.69023 eV 2 --> A' + e(133 -134) = 61.69023 eV 2 --> A'' + e(135 -135) = 63.28127 eV 1 --> A' + e(136 -137) = 63.66878 eV 2 --> A' + e(136 -137) = 63.66878 eV 2 --> A'' + e(138 -138) = 63.73345 eV 1 --> A'' + e(139 -140) = 65.64295 eV 2 --> A' + e(139 -140) = 65.64295 eV 2 --> A'' + e(141 -141) = 65.86090 eV 1 --> A' + e(142 -143) = 66.81226 eV 2 --> 2 A' + e(144 -144) = 67.30139 eV 1 --> A'' + e(145 -146) = 67.48488 eV 2 --> A' + e(145 -146) = 67.48488 eV 2 --> A'' + e(147 -148) = 68.24415 eV 2 --> A' + e(147 -148) = 68.24415 eV 2 --> A'' + e(149 -150) = 68.82660 eV 2 --> A' + e(149 -150) = 68.82660 eV 2 --> A'' + e(151 -152) = 68.98700 eV 2 --> A' + e(151 -152) = 68.98700 eV 2 --> A'' + e(153 -153) = 69.89350 eV 1 --> A' + e(154 -155) = 69.96154 eV 2 --> A' + e(154 -155) = 69.96154 eV 2 --> A'' + e(156 -157) = 70.45028 eV 2 --> 2 A'' + e(158 -158) = 71.17972 eV 1 --> A' + e(159 -160) = 71.45149 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.37737 eV 1 --> A' + e( 2 - 3) = -4.25562 eV 2 --> 2 A' + e( 4 - 5) = -2.07359 eV 2 --> A' + e( 4 - 5) = -2.07359 eV 2 --> A'' + e( 6 - 7) = -1.68634 eV 2 --> A' + e( 6 - 7) = -1.68634 eV 2 --> A'' + e( 8 - 8) = 0.65072 eV 1 --> A' + e( 9 - 10) = 0.65439 eV 2 --> A' + e( 9 - 10) = 0.65439 eV 2 --> A'' + e( 11 - 11) = 1.26430 eV 1 --> A' + e( 12 - 13) = 3.13590 eV 2 --> 2 A' + e( 14 - 15) = 3.84439 eV 2 --> A' + e( 14 - 15) = 3.84439 eV 2 --> A'' + e( 16 - 16) = 4.60005 eV 1 --> A' + e( 17 - 18) = 6.59041 eV 2 --> A' + e( 17 - 18) = 6.59041 eV 2 --> A'' + e( 19 - 20) = 7.08616 eV 2 --> A' + e( 19 - 20) = 7.08616 eV 2 --> A'' + e( 21 - 21) = 7.68374 eV 1 --> A'' + e( 22 - 23) = 8.04148 eV 2 --> A' + e( 22 - 23) = 8.04148 eV 2 --> A'' + e( 24 - 25) = 9.34053 eV 2 --> A' + e( 24 - 25) = 9.34053 eV 2 --> A'' + e( 26 - 27) = 10.06877 eV 2 --> 2 A'' + e( 28 - 29) = 10.31339 eV 2 --> 2 A' + e( 30 - 30) = 10.46134 eV 1 --> A' + e( 31 - 31) = 11.06160 eV 1 --> A' + e( 32 - 32) = 12.91950 eV 1 --> A'' + e( 33 - 33) = 18.79153 eV 1 --> A' + e( 34 - 35) = 19.07072 eV 2 --> A' + e( 34 - 35) = 19.07072 eV 2 --> A'' + e( 36 - 36) = 19.76641 eV 1 --> A'' + e( 37 - 37) = 20.78056 eV 1 --> A' + e( 38 - 39) = 20.93417 eV 2 --> 2 A' + e( 40 - 41) = 20.94969 eV 2 --> A' + e( 40 - 41) = 20.94969 eV 2 --> A'' + e( 42 - 42) = 21.10025 eV 1 --> A' + e( 43 - 44) = 21.63797 eV 2 --> A' + e( 43 - 44) = 21.63797 eV 2 --> A'' + e( 45 - 45) = 22.43990 eV 1 --> A' + e( 46 - 47) = 22.59857 eV 2 --> A' + e( 46 - 47) = 22.59857 eV 2 --> A'' + e( 48 - 49) = 23.04680 eV 2 --> 2 A'' + e( 50 - 51) = 23.09325 eV 2 --> 2 A' + e( 52 - 53) = 25.35303 eV 2 --> A' + e( 52 - 53) = 25.35303 eV 2 --> A'' + e( 54 - 54) = 27.12847 eV 1 --> A' + e( 55 - 56) = 27.70618 eV 2 --> A' + e( 55 - 56) = 27.70618 eV 2 --> A'' + e( 57 - 58) = 27.89874 eV 2 --> 2 A' + e( 59 - 59) = 28.58527 eV 1 --> A'' + e( 60 - 61) = 28.69462 eV 2 --> A' + e( 60 - 61) = 28.69462 eV 2 --> A'' + e( 62 - 63) = 29.05295 eV 2 --> A' + e( 62 - 63) = 29.05295 eV 2 --> A'' + e( 64 - 64) = 29.41552 eV 1 --> A' + e( 65 - 66) = 32.67445 eV 2 --> A' + e( 65 - 66) = 32.67445 eV 2 --> A'' + e( 67 - 67) = 33.36579 eV 1 --> A' + e( 68 - 68) = 33.72067 eV 1 --> A' + e( 69 - 70) = 34.42743 eV 2 --> 2 A' + e( 71 - 71) = 35.12358 eV 1 --> A'' + e( 72 - 73) = 35.73289 eV 2 --> A' + e( 72 - 73) = 35.73289 eV 2 --> A'' + e( 74 - 75) = 35.80104 eV 2 --> A' + e( 74 - 75) = 35.80104 eV 2 --> A'' + e( 76 - 77) = 35.97582 eV 2 --> 2 A' + e( 78 - 78) = 36.94756 eV 1 --> A' + e( 79 - 79) = 37.46275 eV 1 --> A' + e( 80 - 81) = 37.54375 eV 2 --> A' + e( 80 - 81) = 37.54375 eV 2 --> A'' + e( 82 - 83) = 39.47119 eV 2 --> A' + e( 82 - 83) = 39.47119 eV 2 --> A'' + e( 84 - 85) = 39.54929 eV 2 --> 2 A'' + e( 86 - 87) = 39.71445 eV 2 --> 2 A' + e( 88 - 88) = 40.88987 eV 1 --> A'' + e( 89 - 90) = 41.44805 eV 2 --> A' + e( 89 - 90) = 41.44805 eV 2 --> A'' + e( 91 - 91) = 42.74704 eV 1 --> A' + e( 92 - 92) = 43.45513 eV 1 --> A' + e( 93 - 94) = 44.11490 eV 2 --> A' + e( 93 - 94) = 44.11490 eV 2 --> A'' + e( 95 - 96) = 46.26659 eV 2 --> A' + e( 95 - 96) = 46.26659 eV 2 --> A'' + e( 97 - 97) = 47.59334 eV 1 --> A' + e( 98 - 98) = 49.21991 eV 1 --> A'' + e( 99 -100) = 49.74759 eV 2 --> 2 A'' + e(101 -102) = 50.21399 eV 2 --> A' + e(101 -102) = 50.21399 eV 2 --> A'' + e(103 -104) = 51.33887 eV 2 --> A' + e(103 -104) = 51.33887 eV 2 --> A'' + e(105 -106) = 52.54248 eV 2 --> A' + e(105 -106) = 52.54248 eV 2 --> A'' + e(107 -107) = 52.60644 eV 1 --> A'' + e(108 -109) = 53.24064 eV 2 --> A' + e(108 -109) = 53.24064 eV 2 --> A'' + e(110 -110) = 53.36883 eV 1 --> A' + e(111 -112) = 53.73731 eV 2 --> 2 A' + e(113 -114) = 55.74259 eV 2 --> A' + e(113 -114) = 55.74259 eV 2 --> A'' + e(115 -115) = 56.72826 eV 1 --> A' + e(116 -117) = 56.85301 eV 2 --> 2 A' + e(118 -119) = 57.20010 eV 2 --> A' + e(118 -119) = 57.20010 eV 2 --> A'' + e(120 -121) = 57.65074 eV 2 --> 2 A'' + e(122 -122) = 58.12149 eV 1 --> A' + e(123 -123) = 58.39395 eV 1 --> A'' + e(124 -124) = 58.72022 eV 1 --> A' + e(125 -125) = 59.07898 eV 1 --> A' + e(126 -126) = 59.70690 eV 1 --> A'' + e(127 -128) = 60.15046 eV 2 --> A' + e(127 -128) = 60.15046 eV 2 --> A'' + e(129 -130) = 61.31645 eV 2 --> 2 A' + e(131 -132) = 61.34985 eV 2 --> A' + e(131 -132) = 61.34985 eV 2 --> A'' + e(133 -134) = 61.63293 eV 2 --> A' + e(133 -134) = 61.63293 eV 2 --> A'' + e(135 -135) = 63.50486 eV 1 --> A' + e(136 -136) = 63.53907 eV 1 --> A'' + e(137 -138) = 63.90006 eV 2 --> A' + e(137 -138) = 63.90006 eV 2 --> A'' + e(139 -140) = 65.70995 eV 2 --> A' + e(139 -140) = 65.70995 eV 2 --> A'' + e(141 -141) = 65.90989 eV 1 --> A' + e(142 -142) = 66.87766 eV 1 --> A'' + e(143 -144) = 67.06698 eV 2 --> 2 A' + e(145 -146) = 67.18455 eV 2 --> A' + e(145 -146) = 67.18455 eV 2 --> A'' + e(147 -148) = 68.46550 eV 2 --> A' + e(147 -148) = 68.46550 eV 2 --> A'' + e(149 -150) = 68.76172 eV 2 --> A' + e(149 -150) = 68.76172 eV 2 --> A'' + e(151 -152) = 69.10344 eV 2 --> A' + e(151 -152) = 69.10344 eV 2 --> A'' + e(153 -153) = 69.47450 eV 1 --> A' + e(154 -155) = 70.09493 eV 2 --> A' + e(154 -155) = 70.09493 eV 2 --> A'' + e(156 -157) = 70.60158 eV 2 --> 2 A'' + e(158 -158) = 70.98752 eV 1 --> A' + e(159 -160) = 71.36354 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.18750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.46626 eV 1 --> A' + e( 2 - 3) = -4.12668 eV 2 --> 2 A' + e( 4 - 5) = -1.94154 eV 2 --> A' + e( 4 - 5) = -1.94154 eV 2 --> A'' + e( 6 - 7) = -1.76460 eV 2 --> A' + e( 6 - 7) = -1.76460 eV 2 --> A'' + e( 8 - 9) = 0.57669 eV 2 --> A' + e( 8 - 9) = 0.57669 eV 2 --> A'' + e( 10 - 10) = 0.67706 eV 1 --> A' + e( 11 - 11) = 1.18428 eV 1 --> A' + e( 12 - 13) = 2.86251 eV 2 --> 2 A' + e( 14 - 15) = 3.67707 eV 2 --> A' + e( 14 - 15) = 3.67707 eV 2 --> A'' + e( 16 - 16) = 4.78277 eV 1 --> A' + e( 17 - 18) = 6.64135 eV 2 --> A' + e( 17 - 18) = 6.64135 eV 2 --> A'' + e( 19 - 20) = 7.04057 eV 2 --> A' + e( 19 - 20) = 7.04057 eV 2 --> A'' + e( 21 - 21) = 7.61153 eV 1 --> A'' + e( 22 - 23) = 8.28317 eV 2 --> A' + e( 22 - 23) = 8.28317 eV 2 --> A'' + e( 24 - 25) = 9.48545 eV 2 --> A' + e( 24 - 25) = 9.48545 eV 2 --> A'' + e( 26 - 27) = 10.12008 eV 2 --> 2 A'' + e( 28 - 29) = 10.34201 eV 2 --> 2 A' + e( 30 - 30) = 10.72355 eV 1 --> A' + e( 31 - 31) = 11.28608 eV 1 --> A' + e( 32 - 32) = 12.97964 eV 1 --> A'' + e( 33 - 33) = 18.72068 eV 1 --> A' + e( 34 - 35) = 18.92094 eV 2 --> A' + e( 34 - 35) = 18.92094 eV 2 --> A'' + e( 36 - 36) = 19.67652 eV 1 --> A'' + e( 37 - 37) = 20.61143 eV 1 --> A' + e( 38 - 39) = 20.69240 eV 2 --> A' + e( 38 - 39) = 20.69240 eV 2 --> A'' + e( 40 - 40) = 20.95167 eV 1 --> A' + e( 41 - 42) = 21.04372 eV 2 --> 2 A' + e( 43 - 44) = 21.63221 eV 2 --> A' + e( 43 - 44) = 21.63221 eV 2 --> A'' + e( 45 - 45) = 22.01918 eV 1 --> A' + e( 46 - 47) = 22.53510 eV 2 --> A' + e( 46 - 47) = 22.53510 eV 2 --> A'' + e( 48 - 49) = 22.92842 eV 2 --> 2 A'' + e( 50 - 51) = 22.99779 eV 2 --> 2 A' + e( 52 - 53) = 25.04935 eV 2 --> A' + e( 52 - 53) = 25.04935 eV 2 --> A'' + e( 54 - 54) = 27.10053 eV 1 --> A' + e( 55 - 56) = 28.00556 eV 2 --> A' + e( 55 - 56) = 28.00556 eV 2 --> A'' + e( 57 - 58) = 28.10866 eV 2 --> 2 A' + e( 59 - 59) = 28.76608 eV 1 --> A'' + e( 60 - 61) = 28.77463 eV 2 --> A' + e( 60 - 61) = 28.77463 eV 2 --> A'' + e( 62 - 63) = 29.16868 eV 2 --> A' + e( 62 - 63) = 29.16868 eV 2 --> A'' + e( 64 - 64) = 29.50207 eV 1 --> A' + e( 65 - 66) = 32.92065 eV 2 --> A' + e( 65 - 66) = 32.92065 eV 2 --> A'' + e( 67 - 67) = 33.62067 eV 1 --> A' + e( 68 - 68) = 33.66800 eV 1 --> A' + e( 69 - 70) = 34.42453 eV 2 --> 2 A' + e( 71 - 71) = 35.35482 eV 1 --> A'' + e( 72 - 73) = 35.82694 eV 2 --> A' + e( 72 - 73) = 35.82694 eV 2 --> A'' + e( 74 - 75) = 35.87186 eV 2 --> A' + e( 74 - 75) = 35.87186 eV 2 --> A'' + e( 76 - 77) = 36.16320 eV 2 --> 2 A' + e( 78 - 78) = 37.07906 eV 1 --> A' + e( 79 - 79) = 37.38175 eV 1 --> A' + e( 80 - 81) = 37.57683 eV 2 --> A' + e( 80 - 81) = 37.57683 eV 2 --> A'' + e( 82 - 83) = 39.40520 eV 2 --> A' + e( 82 - 83) = 39.40520 eV 2 --> A'' + e( 84 - 85) = 39.51090 eV 2 --> 2 A'' + e( 86 - 87) = 39.53496 eV 2 --> 2 A' + e( 88 - 89) = 41.17877 eV 2 --> A' + e( 88 - 89) = 41.17877 eV 2 --> A'' + e( 90 - 90) = 41.26795 eV 1 --> A'' + e( 91 - 91) = 42.53613 eV 1 --> A' + e( 92 - 92) = 43.30261 eV 1 --> A' + e( 93 - 94) = 44.36777 eV 2 --> A' + e( 93 - 94) = 44.36777 eV 2 --> A'' + e( 95 - 96) = 46.21908 eV 2 --> A' + e( 95 - 96) = 46.21908 eV 2 --> A'' + e( 97 - 97) = 47.53149 eV 1 --> A' + e( 98 - 98) = 48.60926 eV 1 --> A'' + e( 99 -100) = 49.52615 eV 2 --> 2 A'' + e(101 -102) = 49.94344 eV 2 --> A' + e(101 -102) = 49.94344 eV 2 --> A'' + e(103 -104) = 51.21575 eV 2 --> A' + e(103 -104) = 51.21575 eV 2 --> A'' + e(105 -106) = 52.08615 eV 2 --> A' + e(105 -106) = 52.08615 eV 2 --> A'' + e(107 -107) = 52.52463 eV 1 --> A'' + e(108 -108) = 52.83465 eV 1 --> A' + e(109 -110) = 53.24836 eV 2 --> 2 A' + e(111 -112) = 53.62188 eV 2 --> A' + e(111 -112) = 53.62188 eV 2 --> A'' + e(113 -114) = 55.92190 eV 2 --> A' + e(113 -114) = 55.92190 eV 2 --> A'' + e(115 -115) = 57.08484 eV 1 --> A' + e(116 -117) = 57.08579 eV 2 --> 2 A' + e(118 -119) = 57.44197 eV 2 --> A' + e(118 -119) = 57.44197 eV 2 --> A'' + e(120 -120) = 57.86519 eV 1 --> A'' + e(121 -122) = 58.29957 eV 2 --> 2 A'' + e(123 -123) = 58.42853 eV 1 --> A' + e(124 -124) = 58.91854 eV 1 --> A' + e(125 -125) = 59.07770 eV 1 --> A' + e(126 -127) = 59.76171 eV 2 --> A' + e(126 -127) = 59.76171 eV 2 --> A'' + e(128 -128) = 59.82348 eV 1 --> A'' + e(129 -130) = 61.49570 eV 2 --> A' + e(129 -130) = 61.49570 eV 2 --> A'' + e(131 -132) = 61.59063 eV 2 --> A' + e(131 -132) = 61.59063 eV 2 --> A'' + e(133 -134) = 61.83269 eV 2 --> 2 A' + e(135 -135) = 63.36396 eV 1 --> A'' + e(136 -136) = 63.69524 eV 1 --> A' + e(137 -138) = 64.13231 eV 2 --> A' + e(137 -138) = 64.13231 eV 2 --> A'' + e(139 -140) = 65.76727 eV 2 --> A' + e(139 -140) = 65.76727 eV 2 --> A'' + e(141 -141) = 65.95743 eV 1 --> A' + e(142 -142) = 66.47500 eV 1 --> A'' + e(143 -144) = 66.89330 eV 2 --> A' + e(143 -144) = 66.89330 eV 2 --> A'' + e(145 -146) = 67.33334 eV 2 --> 2 A' + e(147 -148) = 68.52202 eV 2 --> A' + e(147 -148) = 68.52202 eV 2 --> A'' + e(149 -150) = 68.67600 eV 2 --> A' + e(149 -150) = 68.67600 eV 2 --> A'' + e(151 -151) = 69.04274 eV 1 --> A' + e(152 -153) = 69.40015 eV 2 --> A' + e(152 -153) = 69.40015 eV 2 --> A'' + e(154 -155) = 70.22199 eV 2 --> A' + e(154 -155) = 70.22199 eV 2 --> A'' + e(156 -157) = 70.73809 eV 2 --> 2 A'' + e(158 -158) = 70.75763 eV 1 --> A' + e(159 -160) = 71.28979 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.17500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.54949 eV 1 --> A' + e( 2 - 3) = -3.99362 eV 2 --> 2 A' + e( 4 - 5) = -1.83792 eV 2 --> A' + e( 4 - 5) = -1.83792 eV 2 --> A'' + e( 6 - 7) = -1.80468 eV 2 --> A' + e( 6 - 7) = -1.80468 eV 2 --> A'' + e( 8 - 9) = 0.50330 eV 2 --> A' + e( 8 - 9) = 0.50330 eV 2 --> A'' + e( 10 - 10) = 0.69218 eV 1 --> A' + e( 11 - 11) = 1.10935 eV 1 --> A' + e( 12 - 13) = 2.59354 eV 2 --> 2 A' + e( 14 - 15) = 3.49793 eV 2 --> A' + e( 14 - 15) = 3.49793 eV 2 --> A'' + e( 16 - 16) = 4.97759 eV 1 --> A' + e( 17 - 18) = 6.69099 eV 2 --> A' + e( 17 - 18) = 6.69099 eV 2 --> A'' + e( 19 - 20) = 7.00839 eV 2 --> A' + e( 19 - 20) = 7.00839 eV 2 --> A'' + e( 21 - 21) = 7.54262 eV 1 --> A'' + e( 22 - 23) = 8.52154 eV 2 --> A' + e( 22 - 23) = 8.52154 eV 2 --> A'' + e( 24 - 25) = 9.62272 eV 2 --> A' + e( 24 - 25) = 9.62272 eV 2 --> A'' + e( 26 - 27) = 10.17055 eV 2 --> 2 A'' + e( 28 - 29) = 10.37069 eV 2 --> 2 A' + e( 30 - 30) = 10.98351 eV 1 --> A' + e( 31 - 31) = 11.50623 eV 1 --> A' + e( 32 - 32) = 13.03550 eV 1 --> A'' + e( 33 - 33) = 18.65413 eV 1 --> A' + e( 34 - 35) = 18.78115 eV 2 --> A' + e( 34 - 35) = 18.78115 eV 2 --> A'' + e( 36 - 36) = 19.59226 eV 1 --> A'' + e( 37 - 38) = 20.44376 eV 2 --> A' + e( 37 - 38) = 20.44376 eV 2 --> A'' + e( 39 - 39) = 20.44627 eV 1 --> A' + e( 40 - 40) = 20.79632 eV 1 --> A' + e( 41 - 42) = 21.14911 eV 2 --> 2 A' + e( 43 - 43) = 21.60842 eV 1 --> A' + e( 44 - 45) = 21.63384 eV 2 --> A' + e( 44 - 45) = 21.63384 eV 2 --> A'' + e( 46 - 47) = 22.47517 eV 2 --> A' + e( 46 - 47) = 22.47517 eV 2 --> A'' + e( 48 - 49) = 22.81325 eV 2 --> 2 A'' + e( 50 - 51) = 22.90691 eV 2 --> 2 A' + e( 52 - 53) = 24.74631 eV 2 --> A' + e( 52 - 53) = 24.74631 eV 2 --> A'' + e( 54 - 54) = 27.06874 eV 1 --> A' + e( 55 - 56) = 28.29099 eV 2 --> A' + e( 55 - 56) = 28.29099 eV 2 --> A'' + e( 57 - 58) = 28.30134 eV 2 --> 2 A' + e( 59 - 60) = 28.84578 eV 2 --> A' + e( 59 - 60) = 28.84578 eV 2 --> A'' + e( 61 - 61) = 28.93941 eV 1 --> A'' + e( 62 - 63) = 29.28024 eV 2 --> A' + e( 62 - 63) = 29.28024 eV 2 --> A'' + e( 64 - 64) = 29.57928 eV 1 --> A' + e( 65 - 66) = 33.16950 eV 2 --> A' + e( 65 - 66) = 33.16950 eV 2 --> A'' + e( 67 - 67) = 33.52084 eV 1 --> A' + e( 68 - 68) = 33.96531 eV 1 --> A' + e( 69 - 70) = 34.43904 eV 2 --> 2 A' + e( 71 - 71) = 35.60163 eV 1 --> A'' + e( 72 - 73) = 35.85572 eV 2 --> A' + e( 72 - 73) = 35.85572 eV 2 --> A'' + e( 74 - 75) = 36.00219 eV 2 --> A' + e( 74 - 75) = 36.00219 eV 2 --> A'' + e( 76 - 77) = 36.35960 eV 2 --> 2 A' + e( 78 - 78) = 37.23094 eV 1 --> A' + e( 79 - 79) = 37.30108 eV 1 --> A' + e( 80 - 81) = 37.60414 eV 2 --> A' + e( 80 - 81) = 37.60414 eV 2 --> A'' + e( 82 - 83) = 39.35009 eV 2 --> A' + e( 82 - 83) = 39.35009 eV 2 --> A'' + e( 84 - 85) = 39.36718 eV 2 --> 2 A' + e( 86 - 87) = 39.48033 eV 2 --> 2 A'' + e( 88 - 89) = 40.92642 eV 2 --> A' + e( 88 - 89) = 40.92642 eV 2 --> A'' + e( 90 - 90) = 41.64988 eV 1 --> A'' + e( 91 - 91) = 42.33782 eV 1 --> A' + e( 92 - 92) = 43.15353 eV 1 --> A' + e( 93 - 94) = 44.60155 eV 2 --> A' + e( 93 - 94) = 44.60155 eV 2 --> A'' + e( 95 - 96) = 46.17205 eV 2 --> A' + e( 95 - 96) = 46.17205 eV 2 --> A'' + e( 97 - 97) = 47.44936 eV 1 --> A' + e( 98 - 98) = 48.00750 eV 1 --> A'' + e( 99 -100) = 49.31345 eV 2 --> 2 A'' + e(101 -102) = 49.68348 eV 2 --> A' + e(101 -102) = 49.68348 eV 2 --> A'' + e(103 -104) = 51.08955 eV 2 --> A' + e(103 -104) = 51.08955 eV 2 --> A'' + e(105 -106) = 51.63675 eV 2 --> A' + e(105 -106) = 51.63675 eV 2 --> A'' + e(107 -107) = 52.31798 eV 1 --> A' + e(108 -108) = 52.44781 eV 1 --> A'' + e(109 -110) = 52.75348 eV 2 --> 2 A' + e(111 -112) = 54.05171 eV 2 --> A' + e(111 -112) = 54.05171 eV 2 --> A'' + e(113 -114) = 56.06666 eV 2 --> A' + e(113 -114) = 56.06666 eV 2 --> A'' + e(115 -116) = 57.31946 eV 2 --> 2 A' + e(117 -117) = 57.33398 eV 1 --> A'' + e(118 -118) = 57.44764 eV 1 --> A' + e(119 -120) = 57.67711 eV 2 --> A' + e(119 -120) = 57.67711 eV 2 --> A'' + e(121 -121) = 58.71914 eV 1 --> A' + e(122 -123) = 58.95440 eV 2 --> 2 A'' + e(124 -124) = 59.10330 eV 1 --> A' + e(125 -125) = 59.11328 eV 1 --> A' + e(126 -127) = 59.37859 eV 2 --> A' + e(126 -127) = 59.37859 eV 2 --> A'' + e(128 -128) = 59.93377 eV 1 --> A'' + e(129 -130) = 61.56283 eV 2 --> A' + e(129 -130) = 61.56283 eV 2 --> A'' + e(131 -132) = 61.69000 eV 2 --> A' + e(131 -132) = 61.69000 eV 2 --> A'' + e(133 -134) = 62.33910 eV 2 --> 2 A' + e(135 -135) = 63.20496 eV 1 --> A'' + e(136 -136) = 63.85513 eV 1 --> A' + e(137 -138) = 64.36536 eV 2 --> A' + e(137 -138) = 64.36536 eV 2 --> A'' + e(139 -140) = 65.82042 eV 2 --> A' + e(139 -140) = 65.82042 eV 2 --> A'' + e(141 -141) = 65.99970 eV 1 --> A' + e(142 -142) = 66.09410 eV 1 --> A'' + e(143 -144) = 66.61205 eV 2 --> A' + e(143 -144) = 66.61205 eV 2 --> A'' + e(145 -146) = 67.61253 eV 2 --> 2 A' + e(147 -148) = 68.26771 eV 2 --> A' + e(147 -148) = 68.26771 eV 2 --> A'' + e(149 -149) = 68.60432 eV 1 --> A' + e(150 -151) = 68.87181 eV 2 --> A' + e(150 -151) = 68.87181 eV 2 --> A'' + e(152 -153) = 69.70762 eV 2 --> A' + e(152 -153) = 69.70762 eV 2 --> A'' + e(154 -155) = 70.34427 eV 2 --> A' + e(154 -155) = 70.34427 eV 2 --> A'' + e(156 -156) = 70.48919 eV 1 --> A' + e(157 -158) = 70.86268 eV 2 --> 2 A'' + e(159 -160) = 71.23075 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.16250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.62707 eV 1 --> A' + e( 2 - 3) = -3.85689 eV 2 --> 2 A' + e( 4 - 5) = -1.90629 eV 2 --> A' + e( 4 - 5) = -1.90629 eV 2 --> A'' + e( 6 - 7) = -1.66305 eV 2 --> A' + e( 6 - 7) = -1.66305 eV 2 --> A'' + e( 8 - 9) = 0.43440 eV 2 --> A' + e( 8 - 9) = 0.43440 eV 2 --> A'' + e( 10 - 10) = 0.69873 eV 1 --> A' + e( 11 - 11) = 1.03964 eV 1 --> A' + e( 12 - 13) = 2.32989 eV 2 --> 2 A' + e( 14 - 15) = 3.30920 eV 2 --> A' + e( 14 - 15) = 3.30920 eV 2 --> A'' + e( 16 - 16) = 5.18161 eV 1 --> A' + e( 17 - 18) = 6.73913 eV 2 --> A' + e( 17 - 18) = 6.73913 eV 2 --> A'' + e( 19 - 20) = 6.98755 eV 2 --> A' + e( 19 - 20) = 6.98755 eV 2 --> A'' + e( 21 - 21) = 7.47905 eV 1 --> A'' + e( 22 - 23) = 8.75526 eV 2 --> A' + e( 22 - 23) = 8.75526 eV 2 --> A'' + e( 24 - 25) = 9.75192 eV 2 --> A' + e( 24 - 25) = 9.75192 eV 2 --> A'' + e( 26 - 27) = 10.21971 eV 2 --> 2 A'' + e( 28 - 29) = 10.39756 eV 2 --> 2 A' + e( 30 - 30) = 11.23936 eV 1 --> A' + e( 31 - 31) = 11.71988 eV 1 --> A' + e( 32 - 32) = 13.08711 eV 1 --> A'' + e( 33 - 33) = 18.59214 eV 1 --> A' + e( 34 - 35) = 18.65219 eV 2 --> A' + e( 34 - 35) = 18.65219 eV 2 --> A'' + e( 36 - 36) = 19.51367 eV 1 --> A'' + e( 37 - 38) = 20.20419 eV 2 --> A' + e( 37 - 38) = 20.20419 eV 2 --> A'' + e( 39 - 39) = 20.28550 eV 1 --> A' + e( 40 - 40) = 20.63506 eV 1 --> A' + e( 41 - 41) = 21.21070 eV 1 --> A' + e( 42 - 43) = 21.24887 eV 2 --> 2 A' + e( 44 - 45) = 21.64218 eV 2 --> A' + e( 44 - 45) = 21.64218 eV 2 --> A'' + e( 46 - 47) = 22.41874 eV 2 --> A' + e( 46 - 47) = 22.41874 eV 2 --> A'' + e( 48 - 49) = 22.70195 eV 2 --> 2 A'' + e( 50 - 51) = 22.82028 eV 2 --> 2 A' + e( 52 - 53) = 24.44733 eV 2 --> A' + e( 52 - 53) = 24.44733 eV 2 --> A'' + e( 54 - 54) = 27.03404 eV 1 --> A' + e( 55 - 56) = 28.47085 eV 2 --> 2 A' + e( 57 - 58) = 28.56261 eV 2 --> A' + e( 57 - 58) = 28.56261 eV 2 --> A'' + e( 59 - 60) = 28.90785 eV 2 --> A' + e( 59 - 60) = 28.90785 eV 2 --> A'' + e( 61 - 61) = 29.10458 eV 1 --> A'' + e( 62 - 63) = 29.38862 eV 2 --> A' + e( 62 - 63) = 29.38862 eV 2 --> A'' + e( 64 - 64) = 29.66165 eV 1 --> A' + e( 65 - 66) = 33.41742 eV 2 --> A' + e( 65 - 66) = 33.41742 eV 2 --> A'' + e( 67 - 67) = 33.42221 eV 1 --> A' + e( 68 - 68) = 34.25999 eV 1 --> A' + e( 69 - 70) = 34.46942 eV 2 --> 2 A' + e( 71 - 71) = 35.86382 eV 1 --> A'' + e( 72 - 73) = 35.88723 eV 2 --> A' + e( 72 - 73) = 35.88723 eV 2 --> A'' + e( 74 - 75) = 36.12500 eV 2 --> A' + e( 74 - 75) = 36.12500 eV 2 --> A'' + e( 76 - 77) = 36.56245 eV 2 --> 2 A' + e( 78 - 78) = 37.22427 eV 1 --> A' + e( 79 - 79) = 37.40182 eV 1 --> A' + e( 80 - 81) = 37.62559 eV 2 --> A' + e( 80 - 81) = 37.62559 eV 2 --> A'' + e( 82 - 83) = 39.20915 eV 2 --> 2 A' + e( 84 - 85) = 39.30609 eV 2 --> A' + e( 84 - 85) = 39.30609 eV 2 --> A'' + e( 86 - 87) = 39.45676 eV 2 --> 2 A'' + e( 88 - 89) = 40.69282 eV 2 --> A' + e( 88 - 89) = 40.69282 eV 2 --> A'' + e( 90 - 90) = 42.03580 eV 1 --> A'' + e( 91 - 91) = 42.15218 eV 1 --> A' + e( 92 - 92) = 43.00672 eV 1 --> A' + e( 93 - 94) = 44.81652 eV 2 --> A' + e( 93 - 94) = 44.81652 eV 2 --> A'' + e( 95 - 96) = 46.12651 eV 2 --> A' + e( 95 - 96) = 46.12651 eV 2 --> A'' + e( 97 - 97) = 47.35065 eV 1 --> A' + e( 98 - 98) = 47.41490 eV 1 --> A'' + e( 99 -100) = 49.11037 eV 2 --> 2 A'' + e(101 -102) = 49.43514 eV 2 --> A' + e(101 -102) = 49.43514 eV 2 --> A'' + e(103 -104) = 50.97089 eV 2 --> A' + e(103 -104) = 50.97089 eV 2 --> A'' + e(105 -106) = 51.19663 eV 2 --> A' + e(105 -106) = 51.19663 eV 2 --> A'' + e(107 -107) = 51.82034 eV 1 --> A' + e(108 -109) = 52.25485 eV 2 --> 2 A' + e(110 -110) = 52.37603 eV 1 --> A'' + e(111 -112) = 54.52067 eV 2 --> A' + e(111 -112) = 54.52067 eV 2 --> A'' + e(113 -114) = 56.14408 eV 2 --> A' + e(113 -114) = 56.14408 eV 2 --> A'' + e(115 -115) = 56.80436 eV 1 --> A'' + e(116 -117) = 57.55186 eV 2 --> 2 A' + e(118 -118) = 57.81745 eV 1 --> A' + e(119 -120) = 57.90343 eV 2 --> A' + e(119 -120) = 57.90343 eV 2 --> A'' + e(121 -121) = 58.99089 eV 1 --> A' + e(122 -123) = 59.06982 eV 2 --> A' + e(122 -123) = 59.06982 eV 2 --> A'' + e(124 -124) = 59.15806 eV 1 --> A' + e(125 -125) = 59.30029 eV 1 --> A' + e(126 -127) = 59.61416 eV 2 --> 2 A'' + e(128 -128) = 60.03752 eV 1 --> A'' + e(129 -130) = 61.54927 eV 2 --> A' + e(129 -130) = 61.54927 eV 2 --> A'' + e(131 -132) = 61.89694 eV 2 --> A' + e(131 -132) = 61.89694 eV 2 --> A'' + e(133 -134) = 62.83105 eV 2 --> 2 A' + e(135 -135) = 63.06273 eV 1 --> A'' + e(136 -136) = 63.98747 eV 1 --> A' + e(137 -138) = 64.59886 eV 2 --> A' + e(137 -138) = 64.59886 eV 2 --> A'' + e(139 -139) = 65.73564 eV 1 --> A'' + e(140 -141) = 65.87402 eV 2 --> A' + e(140 -141) = 65.87402 eV 2 --> A'' + e(142 -142) = 66.03392 eV 1 --> A' + e(143 -144) = 66.34201 eV 2 --> A' + e(143 -144) = 66.34201 eV 2 --> A'' + e(145 -146) = 67.90091 eV 2 --> 2 A' + e(147 -148) = 67.99871 eV 2 --> A' + e(147 -148) = 67.99871 eV 2 --> A'' + e(149 -149) = 68.16743 eV 1 --> A' + e(150 -151) = 69.04965 eV 2 --> A' + e(150 -151) = 69.04965 eV 2 --> A'' + e(152 -153) = 70.01797 eV 2 --> A' + e(152 -153) = 70.01797 eV 2 --> A'' + e(154 -154) = 70.18880 eV 1 --> A' + e(155 -156) = 70.46215 eV 2 --> A' + e(155 -156) = 70.46215 eV 2 --> A'' + e(157 -158) = 70.97470 eV 2 --> 2 A'' + e(159 -160) = 71.18161 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.69893 eV 1 --> A' + e( 2 - 3) = -3.71688 eV 2 --> 2 A' + e( 4 - 5) = -1.96950 eV 2 --> A' + e( 4 - 5) = -1.96950 eV 2 --> A'' + e( 6 - 7) = -1.51604 eV 2 --> A' + e( 6 - 7) = -1.51604 eV 2 --> A'' + e( 8 - 9) = 0.37012 eV 2 --> A' + e( 8 - 9) = 0.37012 eV 2 --> A'' + e( 10 - 10) = 0.69844 eV 1 --> A' + e( 11 - 11) = 0.97488 eV 1 --> A' + e( 12 - 13) = 2.07102 eV 2 --> 2 A' + e( 14 - 15) = 3.11219 eV 2 --> A' + e( 14 - 15) = 3.11219 eV 2 --> A'' + e( 16 - 16) = 5.38910 eV 1 --> A' + e( 17 - 18) = 6.78525 eV 2 --> A' + e( 17 - 18) = 6.78525 eV 2 --> A'' + e( 19 - 20) = 6.97712 eV 2 --> A' + e( 19 - 20) = 6.97712 eV 2 --> A'' + e( 21 - 21) = 7.41992 eV 1 --> A'' + e( 22 - 23) = 8.98311 eV 2 --> A' + e( 22 - 23) = 8.98311 eV 2 --> A'' + e( 24 - 25) = 9.87276 eV 2 --> A' + e( 24 - 25) = 9.87276 eV 2 --> A'' + e( 26 - 27) = 10.26723 eV 2 --> 2 A'' + e( 28 - 29) = 10.42199 eV 2 --> 2 A' + e( 30 - 30) = 11.49172 eV 1 --> A' + e( 31 - 31) = 11.92843 eV 1 --> A' + e( 32 - 32) = 13.13454 eV 1 --> A'' + e( 33 - 33) = 18.53425 eV 1 --> A' + e( 34 - 35) = 18.53507 eV 2 --> A' + e( 34 - 35) = 18.53507 eV 2 --> A'' + e( 36 - 36) = 19.44078 eV 1 --> A'' + e( 37 - 38) = 19.97480 eV 2 --> A' + e( 37 - 38) = 19.97480 eV 2 --> A'' + e( 39 - 39) = 20.12961 eV 1 --> A' + e( 40 - 40) = 20.46984 eV 1 --> A' + e( 41 - 41) = 20.82591 eV 1 --> A' + e( 42 - 43) = 21.34295 eV 2 --> 2 A' + e( 44 - 45) = 21.65796 eV 2 --> A' + e( 44 - 45) = 21.65796 eV 2 --> A'' + e( 46 - 47) = 22.36579 eV 2 --> A' + e( 46 - 47) = 22.36579 eV 2 --> A'' + e( 48 - 49) = 22.59528 eV 2 --> 2 A'' + e( 50 - 51) = 22.73866 eV 2 --> 2 A' + e( 52 - 53) = 24.15580 eV 2 --> A' + e( 52 - 53) = 24.15580 eV 2 --> A'' + e( 54 - 54) = 26.99740 eV 1 --> A' + e( 55 - 56) = 28.61659 eV 2 --> 2 A' + e( 57 - 58) = 28.81749 eV 2 --> A' + e( 57 - 58) = 28.81749 eV 2 --> A'' + e( 59 - 60) = 28.96135 eV 2 --> A' + e( 59 - 60) = 28.96135 eV 2 --> A'' + e( 61 - 61) = 29.26094 eV 1 --> A'' + e( 62 - 63) = 29.49292 eV 2 --> A' + e( 62 - 63) = 29.49292 eV 2 --> A'' + e( 64 - 64) = 29.73840 eV 1 --> A' + e( 65 - 65) = 33.32586 eV 1 --> A' + e( 66 - 67) = 33.66112 eV 2 --> A' + e( 66 - 67) = 33.66112 eV 2 --> A'' + e( 68 - 69) = 34.51509 eV 2 --> 2 A' + e( 70 - 70) = 34.54836 eV 1 --> A' + e( 71 - 72) = 35.92664 eV 2 --> A' + e( 71 - 72) = 35.92664 eV 2 --> A'' + e( 73 - 73) = 36.14117 eV 1 --> A'' + e( 74 - 75) = 36.23968 eV 2 --> A' + e( 74 - 75) = 36.23968 eV 2 --> A'' + e( 76 - 77) = 36.77061 eV 2 --> 2 A' + e( 78 - 78) = 37.14772 eV 1 --> A' + e( 79 - 79) = 37.59056 eV 1 --> A' + e( 80 - 81) = 37.64303 eV 2 --> A' + e( 80 - 81) = 37.64303 eV 2 --> A'' + e( 82 - 83) = 39.06337 eV 2 --> 2 A' + e( 84 - 85) = 39.27338 eV 2 --> A' + e( 84 - 85) = 39.27338 eV 2 --> A'' + e( 86 - 87) = 39.43940 eV 2 --> 2 A'' + e( 88 - 89) = 40.47982 eV 2 --> A' + e( 88 - 89) = 40.47982 eV 2 --> A'' + e( 90 - 90) = 41.98033 eV 1 --> A' + e( 91 - 91) = 42.42404 eV 1 --> A'' + e( 92 - 92) = 42.86116 eV 1 --> A' + e( 93 - 94) = 45.01159 eV 2 --> A' + e( 93 - 94) = 45.01159 eV 2 --> A'' + e( 95 - 96) = 46.08546 eV 2 --> A' + e( 95 - 96) = 46.08546 eV 2 --> A'' + e( 97 - 97) = 46.83169 eV 1 --> A'' + e( 98 - 98) = 47.23295 eV 1 --> A' + e( 99 -100) = 48.91783 eV 2 --> 2 A'' + e(101 -102) = 49.19995 eV 2 --> A' + e(101 -102) = 49.19995 eV 2 --> A'' + e(103 -104) = 50.76828 eV 2 --> A' + e(103 -104) = 50.76828 eV 2 --> A'' + e(105 -106) = 50.86627 eV 2 --> A' + e(105 -106) = 50.86627 eV 2 --> A'' + e(107 -107) = 51.34373 eV 1 --> A' + e(108 -109) = 51.75611 eV 2 --> 2 A' + e(110 -110) = 52.30935 eV 1 --> A'' + e(111 -112) = 55.02307 eV 2 --> A' + e(111 -112) = 55.02307 eV 2 --> A'' + e(113 -114) = 56.11397 eV 2 --> A' + e(113 -114) = 56.11397 eV 2 --> A'' + e(115 -115) = 56.27866 eV 1 --> A'' + e(116 -117) = 57.77996 eV 2 --> 2 A' + e(118 -119) = 58.12024 eV 2 --> A' + e(118 -119) = 58.12024 eV 2 --> A'' + e(120 -120) = 58.19298 eV 1 --> A' + e(121 -122) = 58.88647 eV 2 --> A' + e(121 -122) = 58.88647 eV 2 --> A'' + e(123 -123) = 59.24285 eV 1 --> A' + e(124 -124) = 59.24480 eV 1 --> A' + e(125 -125) = 59.48370 eV 1 --> A' + e(126 -126) = 60.13450 eV 1 --> A'' + e(127 -128) = 60.27782 eV 2 --> 2 A'' + e(129 -130) = 61.55084 eV 2 --> A' + e(129 -130) = 61.55084 eV 2 --> A'' + e(131 -132) = 62.10379 eV 2 --> A' + e(131 -132) = 62.10379 eV 2 --> A'' + e(133 -133) = 62.93465 eV 1 --> A'' + e(134 -135) = 63.30527 eV 2 --> 2 A' + e(136 -136) = 64.09116 eV 1 --> A' + e(137 -138) = 64.83250 eV 2 --> A' + e(137 -138) = 64.83250 eV 2 --> A'' + e(139 -139) = 65.40032 eV 1 --> A'' + e(140 -141) = 65.93156 eV 2 --> A' + e(140 -141) = 65.93156 eV 2 --> A'' + e(142 -142) = 66.04971 eV 1 --> A' + e(143 -144) = 66.08617 eV 2 --> A' + e(143 -144) = 66.08617 eV 2 --> A'' + e(145 -146) = 67.71338 eV 2 --> A' + e(145 -146) = 67.71338 eV 2 --> A'' + e(147 -147) = 67.73922 eV 1 --> A' + e(148 -149) = 68.19438 eV 2 --> 2 A' + e(150 -151) = 69.20749 eV 2 --> A' + e(150 -151) = 69.20749 eV 2 --> A'' + e(152 -152) = 69.85882 eV 1 --> A' + e(153 -154) = 70.32570 eV 2 --> A' + e(153 -154) = 70.32570 eV 2 --> A'' + e(155 -156) = 70.57429 eV 2 --> A' + e(155 -156) = 70.57429 eV 2 --> A'' + e(157 -158) = 70.74519 eV 2 --> A' + e(157 -158) = 70.74519 eV 2 --> A'' + e(159 -160) = 71.07361 eV 2 --> 2 A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.13750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.76480 eV 1 --> A' + e( 2 - 3) = -3.57414 eV 2 --> 2 A' + e( 4 - 5) = -2.02789 eV 2 --> A' + e( 4 - 5) = -2.02789 eV 2 --> A'' + e( 6 - 7) = -1.36414 eV 2 --> A' + e( 6 - 7) = -1.36414 eV 2 --> A'' + e( 8 - 9) = 0.31063 eV 2 --> A' + e( 8 - 9) = 0.31063 eV 2 --> A'' + e( 10 - 10) = 0.69341 eV 1 --> A' + e( 11 - 11) = 0.91537 eV 1 --> A' + e( 12 - 13) = 1.81829 eV 2 --> 2 A' + e( 14 - 15) = 2.90907 eV 2 --> A' + e( 14 - 15) = 2.90907 eV 2 --> A'' + e( 16 - 16) = 5.59928 eV 1 --> A' + e( 17 - 18) = 6.82901 eV 2 --> A' + e( 17 - 18) = 6.82901 eV 2 --> A'' + e( 19 - 20) = 6.97447 eV 2 --> A' + e( 19 - 20) = 6.97447 eV 2 --> A'' + e( 21 - 21) = 7.36530 eV 1 --> A'' + e( 22 - 23) = 9.20227 eV 2 --> A' + e( 22 - 23) = 9.20227 eV 2 --> A'' + e( 24 - 25) = 9.98445 eV 2 --> A' + e( 24 - 25) = 9.98445 eV 2 --> A'' + e( 26 - 27) = 10.31273 eV 2 --> 2 A'' + e( 28 - 29) = 10.44614 eV 2 --> 2 A' + e( 30 - 30) = 11.73841 eV 1 --> A' + e( 31 - 31) = 12.12997 eV 1 --> A' + e( 32 - 32) = 13.17785 eV 1 --> A'' + e( 33 - 34) = 18.42999 eV 2 --> A' + e( 33 - 34) = 18.42999 eV 2 --> A'' + e( 35 - 35) = 18.48095 eV 1 --> A' + e( 36 - 36) = 19.37502 eV 1 --> A'' + e( 37 - 38) = 19.75608 eV 2 --> A' + e( 37 - 38) = 19.75608 eV 2 --> A'' + e( 39 - 39) = 19.98156 eV 1 --> A' + e( 40 - 40) = 20.30224 eV 1 --> A' + e( 41 - 41) = 20.45756 eV 1 --> A' + e( 42 - 43) = 21.43123 eV 2 --> 2 A' + e( 44 - 45) = 21.67756 eV 2 --> A' + e( 44 - 45) = 21.67756 eV 2 --> A'' + e( 46 - 47) = 22.31631 eV 2 --> A' + e( 46 - 47) = 22.31631 eV 2 --> A'' + e( 48 - 49) = 22.49399 eV 2 --> 2 A'' + e( 50 - 51) = 22.66250 eV 2 --> 2 A' + e( 52 - 53) = 23.87477 eV 2 --> A' + e( 52 - 53) = 23.87477 eV 2 --> A'' + e( 54 - 54) = 26.95982 eV 1 --> A' + e( 55 - 56) = 28.73914 eV 2 --> 2 A' + e( 57 - 58) = 29.00543 eV 2 --> A' + e( 57 - 58) = 29.00543 eV 2 --> A'' + e( 59 - 60) = 29.05370 eV 2 --> A' + e( 59 - 60) = 29.05370 eV 2 --> A'' + e( 61 - 61) = 29.40781 eV 1 --> A'' + e( 62 - 63) = 29.59291 eV 2 --> A' + e( 62 - 63) = 29.59291 eV 2 --> A'' + e( 64 - 64) = 29.81122 eV 1 --> A' + e( 65 - 65) = 33.23461 eV 1 --> A' + e( 66 - 67) = 33.89744 eV 2 --> A' + e( 66 - 67) = 33.89744 eV 2 --> A'' + e( 68 - 69) = 34.57529 eV 2 --> 2 A' + e( 70 - 70) = 34.82884 eV 1 --> A' + e( 71 - 72) = 35.97178 eV 2 --> A' + e( 71 - 72) = 35.97178 eV 2 --> A'' + e( 73 - 74) = 36.34418 eV 2 --> A' + e( 73 - 74) = 36.34418 eV 2 --> A'' + e( 75 - 75) = 36.43344 eV 1 --> A'' + e( 76 - 77) = 36.98074 eV 2 --> 2 A' + e( 78 - 78) = 37.07546 eV 1 --> A' + e( 79 - 80) = 37.65511 eV 2 --> A' + e( 79 - 80) = 37.65511 eV 2 --> A'' + e( 81 - 81) = 37.79536 eV 1 --> A' + e( 82 - 83) = 38.93300 eV 2 --> 2 A' + e( 84 - 85) = 39.25207 eV 2 --> A' + e( 84 - 85) = 39.25207 eV 2 --> A'' + e( 86 - 87) = 39.42743 eV 2 --> 2 A'' + e( 88 - 89) = 40.28777 eV 2 --> A' + e( 88 - 89) = 40.28777 eV 2 --> A'' + e( 90 - 90) = 41.82229 eV 1 --> A' + e( 91 - 91) = 42.71548 eV 1 --> A' + e( 92 - 92) = 42.81313 eV 1 --> A'' + e( 93 - 94) = 45.18705 eV 2 --> A' + e( 93 - 94) = 45.18705 eV 2 --> A'' + e( 95 - 96) = 46.04801 eV 2 --> A' + e( 95 - 96) = 46.04801 eV 2 --> A'' + e( 97 - 97) = 46.25815 eV 1 --> A'' + e( 98 - 98) = 47.10326 eV 1 --> A' + e( 99 -100) = 48.73669 eV 2 --> 2 A'' + e(101 -102) = 48.97785 eV 2 --> A' + e(101 -102) = 48.97785 eV 2 --> A'' + e(103 -104) = 50.35437 eV 2 --> A' + e(103 -104) = 50.35437 eV 2 --> A'' + e(105 -106) = 50.78086 eV 2 --> A' + e(105 -106) = 50.78086 eV 2 --> A'' + e(107 -107) = 50.89010 eV 1 --> A' + e(108 -109) = 51.26124 eV 2 --> 2 A' + e(110 -110) = 52.24781 eV 1 --> A'' + e(111 -112) = 55.55496 eV 2 --> A' + e(111 -112) = 55.55496 eV 2 --> A'' + e(113 -113) = 55.75968 eV 1 --> A'' + e(114 -115) = 55.95348 eV 2 --> A' + e(114 -115) = 55.95348 eV 2 --> A'' + e(116 -117) = 58.00272 eV 2 --> 2 A' + e(118 -119) = 58.32312 eV 2 --> A' + e(118 -119) = 58.32312 eV 2 --> A'' + e(120 -120) = 58.57402 eV 1 --> A' + e(121 -122) = 58.85632 eV 2 --> A' + e(121 -122) = 58.85632 eV 2 --> A'' + e(123 -123) = 59.35803 eV 1 --> A' + e(124 -124) = 59.48889 eV 1 --> A' + e(125 -125) = 59.66050 eV 1 --> A' + e(126 -126) = 60.22951 eV 1 --> A'' + e(127 -128) = 60.94404 eV 2 --> 2 A'' + e(129 -130) = 61.56648 eV 2 --> A' + e(129 -130) = 61.56648 eV 2 --> A'' + e(131 -132) = 62.30344 eV 2 --> A' + e(131 -132) = 62.30344 eV 2 --> A'' + e(133 -133) = 62.81962 eV 1 --> A'' + e(134 -135) = 63.76169 eV 2 --> 2 A' + e(136 -136) = 64.16862 eV 1 --> A' + e(137 -138) = 65.06350 eV 2 --> A' + e(137 -138) = 65.06350 eV 2 --> A'' + e(139 -139) = 65.08879 eV 1 --> A'' + e(140 -141) = 65.84633 eV 2 --> A' + e(140 -141) = 65.84633 eV 2 --> A'' + e(142 -143) = 65.99449 eV 2 --> A' + e(142 -143) = 65.99449 eV 2 --> A'' + e(144 -144) = 66.03483 eV 1 --> A' + e(145 -145) = 67.33871 eV 1 --> A' + e(146 -147) = 67.41070 eV 2 --> A' + e(146 -147) = 67.41070 eV 2 --> A'' + e(148 -149) = 68.48839 eV 2 --> 2 A' + e(150 -151) = 69.34409 eV 2 --> A' + e(150 -151) = 69.34409 eV 2 --> A'' + e(152 -152) = 69.50667 eV 1 --> A' + e(153 -154) = 70.26448 eV 2 --> A' + e(153 -154) = 70.26448 eV 2 --> A'' + e(155 -156) = 70.61572 eV 2 --> A' + e(155 -156) = 70.61572 eV 2 --> A'' + e(157 -158) = 70.67665 eV 2 --> A' + e(157 -158) = 70.67665 eV 2 --> A'' + e(159 -160) = 71.10695 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.12500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.82527 eV 1 --> A' + e( 2 - 3) = -3.42934 eV 2 --> 2 A' + e( 4 - 5) = -2.08127 eV 2 --> A' + e( 4 - 5) = -2.08127 eV 2 --> A'' + e( 6 - 7) = -1.20756 eV 2 --> A' + e( 6 - 7) = -1.20756 eV 2 --> A'' + e( 8 - 9) = 0.25599 eV 2 --> A' + e( 8 - 9) = 0.25599 eV 2 --> A'' + e( 10 - 10) = 0.68498 eV 1 --> A' + e( 11 - 11) = 0.86101 eV 1 --> A' + e( 12 - 13) = 1.57254 eV 2 --> 2 A' + e( 14 - 15) = 2.70146 eV 2 --> A' + e( 14 - 15) = 2.70146 eV 2 --> A'' + e( 16 - 16) = 5.80773 eV 1 --> A' + e( 17 - 18) = 6.86984 eV 2 --> A' + e( 17 - 18) = 6.86984 eV 2 --> A'' + e( 19 - 20) = 6.97748 eV 2 --> A' + e( 19 - 20) = 6.97748 eV 2 --> A'' + e( 21 - 21) = 7.31524 eV 1 --> A'' + e( 22 - 23) = 9.41304 eV 2 --> A' + e( 22 - 23) = 9.41304 eV 2 --> A'' + e( 24 - 25) = 10.08740 eV 2 --> A' + e( 24 - 25) = 10.08740 eV 2 --> A'' + e( 26 - 27) = 10.35586 eV 2 --> 2 A'' + e( 28 - 29) = 10.46875 eV 2 --> 2 A' + e( 30 - 30) = 11.97776 eV 1 --> A' + e( 31 - 31) = 12.32225 eV 1 --> A' + e( 32 - 32) = 13.21710 eV 1 --> A'' + e( 33 - 34) = 18.33739 eV 2 --> A' + e( 33 - 34) = 18.33739 eV 2 --> A'' + e( 35 - 35) = 18.43217 eV 1 --> A' + e( 36 - 36) = 19.31356 eV 1 --> A'' + e( 37 - 38) = 19.54857 eV 2 --> A' + e( 37 - 38) = 19.54857 eV 2 --> A'' + e( 39 - 39) = 19.83760 eV 1 --> A' + e( 40 - 40) = 20.10752 eV 1 --> A' + e( 41 - 41) = 20.13351 eV 1 --> A' + e( 42 - 43) = 21.51326 eV 2 --> 2 A' + e( 44 - 45) = 21.70101 eV 2 --> A' + e( 44 - 45) = 21.70101 eV 2 --> A'' + e( 46 - 47) = 22.26975 eV 2 --> A' + e( 46 - 47) = 22.26975 eV 2 --> A'' + e( 48 - 49) = 22.39878 eV 2 --> 2 A'' + e( 50 - 51) = 22.59222 eV 2 --> 2 A' + e( 52 - 53) = 23.60631 eV 2 --> A' + e( 52 - 53) = 23.60631 eV 2 --> A'' + e( 54 - 54) = 26.92228 eV 1 --> A' + e( 55 - 56) = 28.83929 eV 2 --> 2 A' + e( 57 - 58) = 29.04075 eV 2 --> A' + e( 57 - 58) = 29.04075 eV 2 --> A'' + e( 59 - 60) = 29.26780 eV 2 --> A' + e( 59 - 60) = 29.26780 eV 2 --> A'' + e( 61 - 61) = 29.54454 eV 1 --> A'' + e( 62 - 63) = 29.68671 eV 2 --> A' + e( 62 - 63) = 29.68671 eV 2 --> A'' + e( 64 - 64) = 29.87963 eV 1 --> A' + e( 65 - 65) = 33.14559 eV 1 --> A' + e( 66 - 67) = 34.12322 eV 2 --> A' + e( 66 - 67) = 34.12322 eV 2 --> A'' + e( 68 - 69) = 34.64783 eV 2 --> 2 A' + e( 70 - 70) = 35.09923 eV 1 --> A' + e( 71 - 72) = 36.02242 eV 2 --> A' + e( 71 - 72) = 36.02242 eV 2 --> A'' + e( 73 - 74) = 36.43693 eV 2 --> A' + e( 73 - 74) = 36.43693 eV 2 --> A'' + e( 75 - 75) = 36.74034 eV 1 --> A'' + e( 76 - 76) = 37.00697 eV 1 --> A' + e( 77 - 78) = 37.18653 eV 2 --> 2 A' + e( 79 - 80) = 37.65877 eV 2 --> A' + e( 79 - 80) = 37.65877 eV 2 --> A'' + e( 81 - 81) = 38.01434 eV 1 --> A' + e( 82 - 83) = 38.82302 eV 2 --> 2 A' + e( 84 - 85) = 39.24193 eV 2 --> A' + e( 84 - 85) = 39.24193 eV 2 --> A'' + e( 86 - 87) = 39.42006 eV 2 --> 2 A'' + e( 88 - 89) = 40.11771 eV 2 --> A' + e( 88 - 89) = 40.11771 eV 2 --> A'' + e( 90 - 90) = 41.67781 eV 1 --> A' + e( 91 - 91) = 42.56831 eV 1 --> A' + e( 92 - 92) = 43.20123 eV 1 --> A'' + e( 93 - 94) = 45.34274 eV 2 --> A' + e( 93 - 94) = 45.34274 eV 2 --> A'' + e( 95 - 95) = 45.69454 eV 1 --> A'' + e( 96 - 97) = 46.01385 eV 2 --> A' + e( 96 - 97) = 46.01385 eV 2 --> A'' + e( 98 - 98) = 46.96332 eV 1 --> A' + e( 99 -100) = 48.56780 eV 2 --> 2 A'' + e(101 -102) = 48.77040 eV 2 --> A' + e(101 -102) = 48.77040 eV 2 --> A'' + e(103 -104) = 49.95729 eV 2 --> A' + e(103 -104) = 49.95729 eV 2 --> A'' + e(105 -105) = 50.46174 eV 1 --> A' + e(106 -107) = 50.71880 eV 2 --> A' + e(106 -107) = 50.71880 eV 2 --> A'' + e(108 -109) = 50.77442 eV 2 --> 2 A' + e(110 -110) = 52.19145 eV 1 --> A'' + e(111 -111) = 55.25034 eV 1 --> A'' + e(112 -113) = 55.67754 eV 2 --> A' + e(112 -113) = 55.67754 eV 2 --> A'' + e(114 -115) = 56.11318 eV 2 --> A' + e(114 -115) = 56.11318 eV 2 --> A'' + e(116 -117) = 58.21802 eV 2 --> 2 A' + e(118 -119) = 58.51209 eV 2 --> A' + e(118 -119) = 58.51209 eV 2 --> A'' + e(120 -120) = 58.95975 eV 1 --> A' + e(121 -122) = 58.96661 eV 2 --> A' + e(121 -122) = 58.96661 eV 2 --> A'' + e(123 -123) = 59.50317 eV 1 --> A' + e(124 -124) = 59.70337 eV 1 --> A' + e(125 -125) = 59.82716 eV 1 --> A' + e(126 -126) = 60.31221 eV 1 --> A'' + e(127 -128) = 61.59556 eV 2 --> A' + e(127 -128) = 61.59556 eV 2 --> A'' + e(129 -130) = 61.61120 eV 2 --> 2 A'' + e(131 -132) = 62.48988 eV 2 --> A' + e(131 -132) = 62.48988 eV 2 --> A'' + e(133 -133) = 62.71672 eV 1 --> A'' + e(134 -135) = 64.19729 eV 2 --> 2 A' + e(136 -136) = 64.22084 eV 1 --> A' + e(137 -137) = 64.80173 eV 1 --> A'' + e(138 -139) = 65.29344 eV 2 --> A' + e(138 -139) = 65.29344 eV 2 --> A'' + e(140 -141) = 65.62557 eV 2 --> A' + e(140 -141) = 65.62557 eV 2 --> A'' + e(142 -142) = 65.95740 eV 1 --> A' + e(143 -144) = 66.06607 eV 2 --> A' + e(143 -144) = 66.06607 eV 2 --> A'' + e(145 -145) = 66.99777 eV 1 --> A' + e(146 -147) = 67.08878 eV 2 --> A' + e(146 -147) = 67.08878 eV 2 --> A'' + e(148 -149) = 68.77449 eV 2 --> 2 A' + e(150 -150) = 69.13983 eV 1 --> A' + e(151 -152) = 69.46000 eV 2 --> A' + e(151 -152) = 69.46000 eV 2 --> A'' + e(153 -154) = 69.79996 eV 2 --> A' + e(153 -154) = 69.79996 eV 2 --> A'' + e(155 -156) = 70.76494 eV 2 --> A' + e(155 -156) = 70.76494 eV 2 --> A'' + e(157 -158) = 70.87679 eV 2 --> A' + e(157 -158) = 70.87679 eV 2 --> A'' + e(159 -160) = 71.05463 eV 2 --> A' + e(159 -160) = 71.05463 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11250, 0.11250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.87993 eV 1 --> A' + e( 2 - 3) = -3.28340 eV 2 --> 2 A' + e( 4 - 5) = -2.12960 eV 2 --> A' + e( 4 - 5) = -2.12960 eV 2 --> A'' + e( 6 - 7) = -1.04612 eV 2 --> A' + e( 6 - 7) = -1.04612 eV 2 --> A'' + e( 8 - 9) = 0.20631 eV 2 --> A' + e( 8 - 9) = 0.20631 eV 2 --> A'' + e( 10 - 10) = 0.67442 eV 1 --> A' + e( 11 - 11) = 0.81181 eV 1 --> A' + e( 12 - 13) = 1.33485 eV 2 --> 2 A' + e( 14 - 15) = 2.49076 eV 2 --> A' + e( 14 - 15) = 2.49076 eV 2 --> A'' + e( 16 - 16) = 6.01108 eV 1 --> A' + e( 17 - 18) = 6.90778 eV 2 --> A' + e( 17 - 18) = 6.90778 eV 2 --> A'' + e( 19 - 20) = 6.98532 eV 2 --> A' + e( 19 - 20) = 6.98532 eV 2 --> A'' + e( 21 - 21) = 7.26980 eV 1 --> A'' + e( 22 - 23) = 9.61113 eV 2 --> A' + e( 22 - 23) = 9.61113 eV 2 --> A'' + e( 24 - 25) = 10.18050 eV 2 --> A' + e( 24 - 25) = 10.18050 eV 2 --> A'' + e( 26 - 27) = 10.39623 eV 2 --> 2 A'' + e( 28 - 29) = 10.48969 eV 2 --> 2 A' + e( 30 - 30) = 12.20796 eV 1 --> A' + e( 31 - 31) = 12.50448 eV 1 --> A' + e( 32 - 32) = 13.25236 eV 1 --> A'' + e( 33 - 34) = 18.25801 eV 2 --> A' + e( 33 - 34) = 18.25801 eV 2 --> A'' + e( 35 - 35) = 18.38794 eV 1 --> A' + e( 36 - 36) = 19.25789 eV 1 --> A'' + e( 37 - 38) = 19.35290 eV 2 --> A' + e( 37 - 38) = 19.35290 eV 2 --> A'' + e( 39 - 39) = 19.70187 eV 1 --> A' + e( 40 - 40) = 19.77822 eV 1 --> A' + e( 41 - 41) = 19.96608 eV 1 --> A' + e( 42 - 43) = 21.58862 eV 2 --> 2 A' + e( 44 - 45) = 21.72733 eV 2 --> A' + e( 44 - 45) = 21.72733 eV 2 --> A'' + e( 46 - 47) = 22.22598 eV 2 --> A' + e( 46 - 47) = 22.22598 eV 2 --> A'' + e( 48 - 49) = 22.31035 eV 2 --> 2 A'' + e( 50 - 51) = 22.52822 eV 2 --> 2 A' + e( 52 - 53) = 23.35400 eV 2 --> A' + e( 52 - 53) = 23.35400 eV 2 --> A'' + e( 54 - 54) = 26.88567 eV 1 --> A' + e( 55 - 56) = 28.91876 eV 2 --> 2 A' + e( 57 - 58) = 29.06795 eV 2 --> A' + e( 57 - 58) = 29.06795 eV 2 --> A'' + e( 59 - 60) = 29.46226 eV 2 --> A' + e( 59 - 60) = 29.46226 eV 2 --> A'' + e( 61 - 61) = 29.67050 eV 1 --> A'' + e( 62 - 63) = 29.77679 eV 2 --> A' + e( 62 - 63) = 29.77679 eV 2 --> A'' + e( 64 - 64) = 29.94320 eV 1 --> A' + e( 65 - 65) = 33.06228 eV 1 --> A' + e( 66 - 67) = 34.33559 eV 2 --> A' + e( 66 - 67) = 34.33559 eV 2 --> A'' + e( 68 - 69) = 34.72989 eV 2 --> 2 A' + e( 70 - 70) = 35.35723 eV 1 --> A' + e( 71 - 72) = 36.07911 eV 2 --> A' + e( 71 - 72) = 36.07911 eV 2 --> A'' + e( 73 - 74) = 36.51819 eV 2 --> A' + e( 73 - 74) = 36.51819 eV 2 --> A'' + e( 75 - 75) = 36.94285 eV 1 --> A' + e( 76 - 76) = 37.06158 eV 1 --> A'' + e( 77 - 78) = 37.37725 eV 2 --> 2 A' + e( 79 - 80) = 37.65715 eV 2 --> A' + e( 79 - 80) = 37.65715 eV 2 --> A'' + e( 81 - 81) = 38.24550 eV 1 --> A' + e( 82 - 83) = 38.74226 eV 2 --> 2 A' + e( 84 - 85) = 39.24249 eV 2 --> A' + e( 84 - 85) = 39.24249 eV 2 --> A'' + e( 86 - 87) = 39.41646 eV 2 --> 2 A'' + e( 88 - 89) = 39.96934 eV 2 --> A' + e( 88 - 89) = 39.96934 eV 2 --> A'' + e( 90 - 90) = 41.54725 eV 1 --> A' + e( 91 - 91) = 42.41818 eV 1 --> A' + e( 92 - 92) = 43.58599 eV 1 --> A'' + e( 93 - 93) = 45.14116 eV 1 --> A'' + e( 94 - 95) = 45.47851 eV 2 --> A' + e( 94 - 95) = 45.47851 eV 2 --> A'' + e( 96 - 97) = 45.98528 eV 2 --> A' + e( 96 - 97) = 45.98528 eV 2 --> A'' + e( 98 - 98) = 46.81691 eV 1 --> A' + e( 99 -100) = 48.41199 eV 2 --> 2 A'' + e(101 -102) = 48.57867 eV 2 --> A' + e(101 -102) = 48.57867 eV 2 --> A'' + e(103 -104) = 49.58028 eV 2 --> A' + e(103 -104) = 49.58028 eV 2 --> A'' + e(105 -105) = 50.06121 eV 1 --> A' + e(106 -107) = 50.30023 eV 2 --> 2 A' + e(108 -109) = 50.68401 eV 2 --> A' + e(108 -109) = 50.68401 eV 2 --> A'' + e(110 -110) = 52.14033 eV 1 --> A'' + e(111 -111) = 54.75390 eV 1 --> A'' + e(112 -113) = 55.32526 eV 2 --> A' + e(112 -113) = 55.32526 eV 2 --> A'' + e(114 -115) = 56.69497 eV 2 --> A' + e(114 -115) = 56.69497 eV 2 --> A'' + e(116 -117) = 58.42364 eV 2 --> 2 A' + e(118 -119) = 58.68569 eV 2 --> A' + e(118 -119) = 58.68569 eV 2 --> A'' + e(120 -121) = 59.18052 eV 2 --> A' + e(120 -121) = 59.18052 eV 2 --> A'' + e(122 -122) = 59.34925 eV 1 --> A' + e(123 -123) = 59.67730 eV 1 --> A' + e(124 -124) = 59.90134 eV 1 --> A' + e(125 -125) = 59.98336 eV 1 --> A' + e(126 -126) = 60.38755 eV 1 --> A'' + e(127 -128) = 61.63803 eV 2 --> A' + e(127 -128) = 61.63803 eV 2 --> A'' + e(129 -130) = 62.27717 eV 2 --> 2 A'' + e(131 -131) = 62.62523 eV 1 --> A'' + e(132 -133) = 62.65666 eV 2 --> A' + e(132 -133) = 62.65666 eV 2 --> A'' + e(134 -134) = 64.24836 eV 1 --> A' + e(135 -135) = 64.53977 eV 1 --> A'' + e(136 -137) = 64.61041 eV 2 --> 2 A' + e(138 -139) = 65.42775 eV 2 --> A' + e(138 -139) = 65.42775 eV 2 --> A'' + e(140 -141) = 65.51702 eV 2 --> A' + e(140 -141) = 65.51702 eV 2 --> A'' + e(142 -142) = 65.77105 eV 1 --> A' + e(143 -144) = 66.14502 eV 2 --> A' + e(143 -144) = 66.14502 eV 2 --> A'' + e(145 -146) = 66.74672 eV 2 --> A' + e(145 -146) = 66.74672 eV 2 --> A'' + e(147 -147) = 66.76428 eV 1 --> A' + e(148 -148) = 68.76623 eV 1 --> A' + e(149 -150) = 69.04250 eV 2 --> 2 A' + e(151 -152) = 69.35808 eV 2 --> A' + e(151 -152) = 69.35808 eV 2 --> A'' + e(153 -154) = 69.55674 eV 2 --> A' + e(153 -154) = 69.55674 eV 2 --> A'' + e(155 -156) = 70.28746 eV 2 --> A' + e(155 -156) = 70.28746 eV 2 --> A'' + e(157 -158) = 70.83162 eV 2 --> A' + e(157 -158) = 70.83162 eV 2 --> A'' + e(159 -160) = 71.04884 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.92899 eV 1 --> A' + e( 2 - 3) = -3.13752 eV 2 --> 2 A' + e( 4 - 5) = -2.17288 eV 2 --> A' + e( 4 - 5) = -2.17288 eV 2 --> A'' + e( 6 - 7) = -0.88003 eV 2 --> A' + e( 6 - 7) = -0.88003 eV 2 --> A'' + e( 8 - 9) = 0.16168 eV 2 --> A' + e( 8 - 9) = 0.16168 eV 2 --> A'' + e( 10 - 10) = 0.66276 eV 1 --> A' + e( 11 - 11) = 0.76778 eV 1 --> A' + e( 12 - 13) = 1.10655 eV 2 --> 2 A' + e( 14 - 15) = 2.27813 eV 2 --> A' + e( 14 - 15) = 2.27813 eV 2 --> A'' + e( 16 - 16) = 6.20598 eV 1 --> A' + e( 17 - 18) = 6.94233 eV 2 --> A' + e( 17 - 18) = 6.94233 eV 2 --> A'' + e( 19 - 20) = 6.99622 eV 2 --> A' + e( 19 - 20) = 6.99622 eV 2 --> A'' + e( 21 - 21) = 7.22902 eV 1 --> A'' + e( 22 - 23) = 9.79774 eV 2 --> A' + e( 22 - 23) = 9.79774 eV 2 --> A'' + e( 24 - 25) = 10.26468 eV 2 --> A' + e( 24 - 25) = 10.26468 eV 2 --> A'' + e( 26 - 27) = 10.43349 eV 2 --> 2 A'' + e( 28 - 29) = 10.50810 eV 2 --> 2 A' + e( 30 - 30) = 12.42447 eV 1 --> A' + e( 31 - 31) = 12.67377 eV 1 --> A' + e( 32 - 32) = 13.28337 eV 1 --> A'' + e( 33 - 34) = 18.19223 eV 2 --> A' + e( 33 - 34) = 18.19223 eV 2 --> A'' + e( 35 - 35) = 18.34829 eV 1 --> A' + e( 36 - 37) = 19.16958 eV 2 --> A' + e( 36 - 37) = 19.16958 eV 2 --> A'' + e( 38 - 38) = 19.20769 eV 1 --> A'' + e( 39 - 39) = 19.47223 eV 1 --> A' + e( 40 - 40) = 19.57231 eV 1 --> A' + e( 41 - 41) = 19.80241 eV 1 --> A' + e( 42 - 43) = 21.65679 eV 2 --> 2 A' + e( 44 - 45) = 21.75554 eV 2 --> A' + e( 44 - 45) = 21.75554 eV 2 --> A'' + e( 46 - 47) = 22.18451 eV 2 --> A' + e( 46 - 47) = 22.18451 eV 2 --> A'' + e( 48 - 49) = 22.22932 eV 2 --> 2 A'' + e( 50 - 51) = 22.47090 eV 2 --> 2 A' + e( 52 - 53) = 23.12102 eV 2 --> A' + e( 52 - 53) = 23.12102 eV 2 --> A'' + e( 54 - 54) = 26.85084 eV 1 --> A' + e( 55 - 56) = 28.97898 eV 2 --> 2 A' + e( 57 - 58) = 29.08803 eV 2 --> A' + e( 57 - 58) = 29.08803 eV 2 --> A'' + e( 59 - 60) = 29.63443 eV 2 --> A' + e( 59 - 60) = 29.63443 eV 2 --> A'' + e( 61 - 61) = 29.78508 eV 1 --> A'' + e( 62 - 63) = 29.86118 eV 2 --> A' + e( 62 - 63) = 29.86118 eV 2 --> A'' + e( 64 - 64) = 30.00151 eV 1 --> A' + e( 65 - 65) = 32.98455 eV 1 --> A' + e( 66 - 67) = 34.53195 eV 2 --> A' + e( 66 - 67) = 34.53195 eV 2 --> A'' + e( 68 - 69) = 34.81796 eV 2 --> 2 A' + e( 70 - 70) = 35.60028 eV 1 --> A' + e( 71 - 72) = 36.14104 eV 2 --> A' + e( 71 - 72) = 36.14104 eV 2 --> A'' + e( 73 - 74) = 36.58660 eV 2 --> A' + e( 73 - 74) = 36.58660 eV 2 --> A'' + e( 75 - 75) = 36.88368 eV 1 --> A' + e( 76 - 76) = 37.39678 eV 1 --> A'' + e( 77 - 78) = 37.53589 eV 2 --> 2 A' + e( 79 - 80) = 37.65108 eV 2 --> A' + e( 79 - 80) = 37.65108 eV 2 --> A'' + e( 81 - 81) = 38.48645 eV 1 --> A' + e( 82 - 83) = 38.70465 eV 2 --> 2 A' + e( 84 - 85) = 39.25328 eV 2 --> A' + e( 84 - 85) = 39.25328 eV 2 --> A'' + e( 86 - 87) = 39.41585 eV 2 --> 2 A'' + e( 88 - 89) = 39.84272 eV 2 --> A' + e( 88 - 89) = 39.84272 eV 2 --> A'' + e( 90 - 90) = 41.43027 eV 1 --> A' + e( 91 - 91) = 42.26327 eV 1 --> A' + e( 92 - 92) = 43.96431 eV 1 --> A'' + e( 93 - 93) = 44.59825 eV 1 --> A'' + e( 94 - 95) = 45.59429 eV 2 --> A' + e( 94 - 95) = 45.59429 eV 2 --> A'' + e( 96 - 97) = 45.96174 eV 2 --> A' + e( 96 - 97) = 45.96174 eV 2 --> A'' + e( 98 - 98) = 46.66820 eV 1 --> A' + e( 99 -100) = 48.27005 eV 2 --> 2 A'' + e(101 -102) = 48.40367 eV 2 --> A' + e(101 -102) = 48.40367 eV 2 --> A'' + e(103 -104) = 49.22678 eV 2 --> A' + e(103 -104) = 49.22678 eV 2 --> A'' + e(105 -105) = 49.69116 eV 1 --> A' + e(106 -107) = 49.84386 eV 2 --> 2 A' + e(108 -109) = 50.67975 eV 2 --> A' + e(108 -109) = 50.67975 eV 2 --> A'' + e(110 -110) = 52.09448 eV 1 --> A'' + e(111 -111) = 54.27416 eV 1 --> A'' + e(112 -113) = 54.93127 eV 2 --> A' + e(112 -113) = 54.93127 eV 2 --> A'' + e(114 -115) = 57.29774 eV 2 --> A' + e(114 -115) = 57.29774 eV 2 --> A'' + e(116 -117) = 58.61692 eV 2 --> 2 A' + e(118 -119) = 58.84291 eV 2 --> A' + e(118 -119) = 58.84291 eV 2 --> A'' + e(120 -121) = 59.46400 eV 2 --> A' + e(120 -121) = 59.46400 eV 2 --> A'' + e(122 -122) = 59.74131 eV 1 --> A' + e(123 -123) = 59.87913 eV 1 --> A' + e(124 -124) = 60.06756 eV 1 --> A' + e(125 -125) = 60.12667 eV 1 --> A' + e(126 -126) = 60.45425 eV 1 --> A'' + e(127 -128) = 61.69303 eV 2 --> A' + e(127 -128) = 61.69303 eV 2 --> A'' + e(129 -129) = 62.54457 eV 1 --> A'' + e(130 -131) = 62.79594 eV 2 --> A' + e(130 -131) = 62.79594 eV 2 --> A'' + e(132 -133) = 62.93912 eV 2 --> 2 A'' + e(134 -134) = 64.25088 eV 1 --> A' + e(135 -135) = 64.30353 eV 1 --> A'' + e(136 -137) = 64.99852 eV 2 --> 2 A' + e(138 -139) = 65.25682 eV 2 --> A' + e(138 -139) = 65.25682 eV 2 --> A'' + e(140 -140) = 65.46815 eV 1 --> A' + e(141 -142) = 65.73673 eV 2 --> A' + e(141 -142) = 65.73673 eV 2 --> A'' + e(143 -144) = 66.23247 eV 2 --> A' + e(143 -144) = 66.23247 eV 2 --> A'' + e(145 -146) = 66.38357 eV 2 --> A' + e(145 -146) = 66.38357 eV 2 --> A'' + e(147 -147) = 66.64728 eV 1 --> A' + e(148 -148) = 68.39417 eV 1 --> A' + e(149 -150) = 68.94080 eV 2 --> A' + e(149 -150) = 68.94080 eV 2 --> A'' + e(151 -152) = 69.28120 eV 2 --> 2 A' + e(153 -154) = 69.53126 eV 2 --> A' + e(153 -154) = 69.53126 eV 2 --> A'' + e(155 -156) = 69.63646 eV 2 --> A' + e(155 -156) = 69.63646 eV 2 --> A'' + e(157 -158) = 70.87272 eV 2 --> A' + e(157 -158) = 70.87272 eV 2 --> A'' + e(159 -160) = 71.01897 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08750, 0.08750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -7.97226 eV 1 --> A' + e( 2 - 3) = -2.99331 eV 2 --> 2 A' + e( 4 - 5) = -2.21109 eV 2 --> A' + e( 4 - 5) = -2.21109 eV 2 --> A'' + e( 6 - 7) = -0.70938 eV 2 --> A' + e( 6 - 7) = -0.70938 eV 2 --> A'' + e( 8 - 9) = 0.12217 eV 2 --> A' + e( 8 - 9) = 0.12217 eV 2 --> A'' + e( 10 - 10) = 0.65084 eV 1 --> A' + e( 11 - 11) = 0.72892 eV 1 --> A' + e( 12 - 13) = 0.88944 eV 2 --> 2 A' + e( 14 - 15) = 2.06460 eV 2 --> A' + e( 14 - 15) = 2.06460 eV 2 --> A'' + e( 16 - 16) = 6.38903 eV 1 --> A' + e( 17 - 18) = 6.97320 eV 2 --> A' + e( 17 - 18) = 6.97320 eV 2 --> A'' + e( 19 - 20) = 7.00897 eV 2 --> A' + e( 19 - 20) = 7.00897 eV 2 --> A'' + e( 21 - 21) = 7.19294 eV 1 --> A'' + e( 22 - 23) = 9.96931 eV 2 --> A' + e( 22 - 23) = 9.96931 eV 2 --> A'' + e( 24 - 25) = 10.33923 eV 2 --> A' + e( 24 - 25) = 10.33923 eV 2 --> A'' + e( 26 - 27) = 10.46782 eV 2 --> 2 A'' + e( 28 - 29) = 10.52619 eV 2 --> 2 A' + e( 30 - 30) = 12.62937 eV 1 --> A' + e( 31 - 31) = 12.83061 eV 1 --> A' + e( 32 - 32) = 13.31084 eV 1 --> A'' + e( 33 - 34) = 18.14049 eV 2 --> A' + e( 33 - 34) = 18.14049 eV 2 --> A'' + e( 35 - 35) = 18.31325 eV 1 --> A' + e( 36 - 37) = 18.99910 eV 2 --> A' + e( 36 - 37) = 18.99910 eV 2 --> A'' + e( 38 - 38) = 19.16363 eV 1 --> A'' + e( 39 - 39) = 19.19231 eV 1 --> A' + e( 40 - 40) = 19.45356 eV 1 --> A' + e( 41 - 41) = 19.64532 eV 1 --> A' + e( 42 - 43) = 21.71754 eV 2 --> 2 A' + e( 44 - 45) = 21.78433 eV 2 --> A' + e( 44 - 45) = 21.78433 eV 2 --> A'' + e( 46 - 47) = 22.14457 eV 2 --> A' + e( 46 - 47) = 22.14457 eV 2 --> A'' + e( 48 - 49) = 22.15636 eV 2 --> 2 A'' + e( 50 - 51) = 22.42137 eV 2 --> 2 A' + e( 52 - 53) = 22.91073 eV 2 --> A' + e( 52 - 53) = 22.91073 eV 2 --> A'' + e( 54 - 54) = 26.81851 eV 1 --> A' + e( 55 - 56) = 29.02638 eV 2 --> 2 A' + e( 57 - 58) = 29.10183 eV 2 --> A' + e( 57 - 58) = 29.10183 eV 2 --> A'' + e( 59 - 60) = 29.78386 eV 2 --> A' + e( 59 - 60) = 29.78386 eV 2 --> A'' + e( 61 - 61) = 29.88771 eV 1 --> A'' + e( 62 - 63) = 29.93925 eV 2 --> A' + e( 62 - 63) = 29.93925 eV 2 --> A'' + e( 64 - 64) = 30.05414 eV 1 --> A' + e( 65 - 65) = 32.91387 eV 1 --> A' + e( 66 - 67) = 34.70981 eV 2 --> A' + e( 66 - 67) = 34.70981 eV 2 --> A'' + e( 68 - 69) = 34.90913 eV 2 --> 2 A' + e( 70 - 70) = 35.82557 eV 1 --> A' + e( 71 - 72) = 36.20735 eV 2 --> A' + e( 71 - 72) = 36.20735 eV 2 --> A'' + e( 73 - 74) = 36.64152 eV 2 --> A' + e( 73 - 74) = 36.64152 eV 2 --> A'' + e( 75 - 75) = 36.83001 eV 1 --> A' + e( 76 - 77) = 37.64144 eV 2 --> A' + e( 76 - 77) = 37.64144 eV 2 --> A'' + e( 78 - 79) = 37.64554 eV 2 --> 2 A' + e( 80 - 80) = 37.74552 eV 1 --> A'' + e( 81 - 82) = 38.72722 eV 2 --> 2 A' + e( 83 - 83) = 38.73516 eV 1 --> A' + e( 84 - 85) = 39.27283 eV 2 --> A' + e( 84 - 85) = 39.27283 eV 2 --> A'' + e( 86 - 87) = 39.41756 eV 2 --> 2 A'' + e( 88 - 89) = 39.73664 eV 2 --> A' + e( 88 - 89) = 39.73664 eV 2 --> A'' + e( 90 - 90) = 41.32748 eV 1 --> A' + e( 91 - 91) = 42.10293 eV 1 --> A' + e( 92 - 92) = 44.06643 eV 1 --> A'' + e( 93 - 93) = 44.33213 eV 1 --> A'' + e( 94 - 95) = 45.69028 eV 2 --> A' + e( 94 - 95) = 45.69028 eV 2 --> A'' + e( 96 - 97) = 45.94340 eV 2 --> A' + e( 96 - 97) = 45.94340 eV 2 --> A'' + e( 98 - 98) = 46.52165 eV 1 --> A' + e( 99 -100) = 48.14283 eV 2 --> 2 A'' + e(101 -102) = 48.24640 eV 2 --> A' + e(101 -102) = 48.24640 eV 2 --> A'' + e(103 -104) = 48.90040 eV 2 --> A' + e(103 -104) = 48.90040 eV 2 --> A'' + e(105 -105) = 49.35482 eV 1 --> A' + e(106 -107) = 49.41128 eV 2 --> 2 A' + e(108 -109) = 50.70880 eV 2 --> A' + e(108 -109) = 50.70880 eV 2 --> A'' + e(110 -110) = 52.05393 eV 1 --> A'' + e(111 -111) = 53.81576 eV 1 --> A'' + e(112 -113) = 54.51923 eV 2 --> A' + e(112 -113) = 54.51923 eV 2 --> A'' + e(114 -115) = 57.91898 eV 2 --> A' + e(114 -115) = 57.91898 eV 2 --> A'' + e(116 -117) = 58.79621 eV 2 --> 2 A' + e(118 -119) = 58.98282 eV 2 --> A' + e(118 -119) = 58.98282 eV 2 --> A'' + e(120 -121) = 59.79396 eV 2 --> A' + e(120 -121) = 59.79396 eV 2 --> A'' + e(122 -122) = 60.10710 eV 1 --> A' + e(123 -123) = 60.13433 eV 1 --> A' + e(124 -124) = 60.21974 eV 1 --> A' + e(125 -125) = 60.25775 eV 1 --> A' + e(126 -126) = 60.51438 eV 1 --> A'' + e(127 -128) = 61.75981 eV 2 --> A' + e(127 -128) = 61.75981 eV 2 --> A'' + e(129 -129) = 62.47428 eV 1 --> A'' + e(130 -131) = 62.89905 eV 2 --> A' + e(130 -131) = 62.89905 eV 2 --> A'' + e(132 -133) = 63.59387 eV 2 --> 2 A'' + e(134 -134) = 64.09359 eV 1 --> A'' + e(135 -135) = 64.22705 eV 1 --> A' + e(136 -136) = 65.09569 eV 1 --> A' + e(137 -138) = 65.11499 eV 2 --> A' + e(137 -138) = 65.11499 eV 2 --> A'' + e(139 -140) = 65.36349 eV 2 --> 2 A' + e(141 -142) = 65.94768 eV 2 --> A' + e(141 -142) = 65.94768 eV 2 --> A'' + e(143 -144) = 65.99984 eV 2 --> A' + e(143 -144) = 65.99984 eV 2 --> A'' + e(145 -146) = 66.32609 eV 2 --> A' + e(145 -146) = 66.32609 eV 2 --> A'' + e(147 -147) = 66.60104 eV 1 --> A' + e(148 -148) = 68.03249 eV 1 --> A' + e(149 -150) = 68.55024 eV 2 --> A' + e(149 -150) = 68.55024 eV 2 --> A'' + e(151 -152) = 68.79514 eV 2 --> A' + e(151 -152) = 68.79514 eV 2 --> A'' + e(153 -154) = 69.48100 eV 2 --> 2 A' + e(155 -156) = 69.70139 eV 2 --> A' + e(155 -156) = 69.70139 eV 2 --> A'' + e(157 -158) = 70.88445 eV 2 --> A' + e(157 -158) = 70.88445 eV 2 --> A'' + e(159 -160) = 70.98348 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.07500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.00977 eV 1 --> A' + e( 2 - 3) = -2.85300 eV 2 --> 2 A' + e( 4 - 5) = -2.24417 eV 2 --> A' + e( 4 - 5) = -2.24417 eV 2 --> A'' + e( 6 - 7) = -0.53427 eV 2 --> A' + e( 6 - 7) = -0.53427 eV 2 --> A'' + e( 8 - 9) = 0.08788 eV 2 --> A' + e( 8 - 9) = 0.08788 eV 2 --> A'' + e( 10 - 10) = 0.63934 eV 1 --> A' + e( 11 - 12) = 0.68573 eV 2 --> 2 A' + e( 13 - 13) = 0.69523 eV 1 --> A' + e( 14 - 15) = 1.85102 eV 2 --> A' + e( 14 - 15) = 1.85102 eV 2 --> A'' + e( 16 - 16) = 6.55686 eV 1 --> A' + e( 17 - 18) = 7.00015 eV 2 --> A' + e( 17 - 18) = 7.00015 eV 2 --> A'' + e( 19 - 20) = 7.02248 eV 2 --> A' + e( 19 - 20) = 7.02248 eV 2 --> A'' + e( 21 - 21) = 7.16161 eV 1 --> A'' + e( 22 - 23) = 10.12494 eV 2 --> A' + e( 22 - 23) = 10.12494 eV 2 --> A'' + e( 24 - 25) = 10.40455 eV 2 --> A' + e( 24 - 25) = 10.40455 eV 2 --> A'' + e( 26 - 27) = 10.49806 eV 2 --> 2 A'' + e( 28 - 29) = 10.54153 eV 2 --> 2 A' + e( 30 - 30) = 12.81670 eV 1 --> A' + e( 31 - 31) = 12.97212 eV 1 --> A' + e( 32 - 32) = 13.33248 eV 1 --> A'' + e( 33 - 34) = 18.10318 eV 2 --> A' + e( 33 - 34) = 18.10318 eV 2 --> A'' + e( 35 - 35) = 18.28285 eV 1 --> A' + e( 36 - 37) = 18.84195 eV 2 --> A' + e( 36 - 37) = 18.84195 eV 2 --> A'' + e( 38 - 38) = 18.94138 eV 1 --> A' + e( 39 - 39) = 19.12542 eV 1 --> A'' + e( 40 - 40) = 19.34594 eV 1 --> A' + e( 41 - 41) = 19.49790 eV 1 --> A' + e( 42 - 43) = 21.77003 eV 2 --> 2 A' + e( 44 - 45) = 21.81259 eV 2 --> A' + e( 44 - 45) = 21.81259 eV 2 --> A'' + e( 46 - 47) = 22.09194 eV 2 --> 2 A'' + e( 48 - 49) = 22.10520 eV 2 --> A' + e( 48 - 49) = 22.10520 eV 2 --> A'' + e( 50 - 51) = 22.37909 eV 2 --> 2 A' + e( 52 - 53) = 22.72708 eV 2 --> A' + e( 52 - 53) = 22.72708 eV 2 --> A'' + e( 54 - 54) = 26.78926 eV 1 --> A' + e( 55 - 56) = 29.06076 eV 2 --> 2 A' + e( 57 - 58) = 29.11077 eV 2 --> A' + e( 57 - 58) = 29.11077 eV 2 --> A'' + e( 59 - 60) = 29.91050 eV 2 --> A' + e( 59 - 60) = 29.91050 eV 2 --> A'' + e( 61 - 61) = 29.97784 eV 1 --> A'' + e( 62 - 63) = 30.01027 eV 2 --> A' + e( 62 - 63) = 30.01027 eV 2 --> A'' + e( 64 - 64) = 30.10069 eV 1 --> A' + e( 65 - 65) = 32.85096 eV 1 --> A' + e( 66 - 67) = 34.86709 eV 2 --> A' + e( 66 - 67) = 34.86709 eV 2 --> A'' + e( 68 - 69) = 34.99917 eV 2 --> 2 A' + e( 70 - 70) = 36.03008 eV 1 --> A' + e( 71 - 72) = 36.27679 eV 2 --> A' + e( 71 - 72) = 36.27679 eV 2 --> A'' + e( 73 - 74) = 36.68247 eV 2 --> A' + e( 73 - 74) = 36.68247 eV 2 --> A'' + e( 75 - 75) = 36.78238 eV 1 --> A' + e( 76 - 77) = 37.62945 eV 2 --> A' + e( 76 - 77) = 37.62945 eV 2 --> A'' + e( 78 - 79) = 37.69574 eV 2 --> 2 A' + e( 80 - 80) = 38.10716 eV 1 --> A'' + e( 81 - 82) = 38.81230 eV 2 --> 2 A' + e( 83 - 83) = 38.98864 eV 1 --> A' + e( 84 - 85) = 39.29935 eV 2 --> A' + e( 84 - 85) = 39.29935 eV 2 --> A'' + e( 86 - 87) = 39.42069 eV 2 --> 2 A'' + e( 88 - 89) = 39.64991 eV 2 --> A' + e( 88 - 89) = 39.64991 eV 2 --> A'' + e( 90 - 90) = 41.23855 eV 1 --> A' + e( 91 - 91) = 41.93556 eV 1 --> A' + e( 92 - 92) = 43.54562 eV 1 --> A'' + e( 93 - 93) = 44.68405 eV 1 --> A'' + e( 94 - 95) = 45.76710 eV 2 --> A' + e( 94 - 95) = 45.76710 eV 2 --> A'' + e( 96 - 97) = 45.93026 eV 2 --> A' + e( 96 - 97) = 45.93026 eV 2 --> A'' + e( 98 - 98) = 46.38187 eV 1 --> A' + e( 99 -100) = 48.03088 eV 2 --> 2 A'' + e(101 -102) = 48.10783 eV 2 --> A' + e(101 -102) = 48.10783 eV 2 --> A'' + e(103 -104) = 48.60514 eV 2 --> A' + e(103 -104) = 48.60514 eV 2 --> A'' + e(105 -106) = 49.00936 eV 2 --> 2 A' + e(107 -107) = 49.05511 eV 1 --> A' + e(108 -109) = 50.77329 eV 2 --> A' + e(108 -109) = 50.77329 eV 2 --> A'' + e(110 -110) = 52.01871 eV 1 --> A'' + e(111 -111) = 53.38454 eV 1 --> A'' + e(112 -113) = 54.10393 eV 2 --> A' + e(112 -113) = 54.10393 eV 2 --> A'' + e(114 -115) = 58.55602 eV 2 --> A' + e(114 -115) = 58.55602 eV 2 --> A'' + e(116 -117) = 58.95842 eV 2 --> 2 A' + e(118 -119) = 59.10500 eV 2 --> A' + e(118 -119) = 59.10500 eV 2 --> A'' + e(120 -121) = 60.15574 eV 2 --> A' + e(120 -121) = 60.15574 eV 2 --> A'' + e(122 -122) = 60.35124 eV 1 --> A' + e(123 -123) = 60.35957 eV 1 --> A' + e(124 -124) = 60.37434 eV 1 --> A' + e(125 -125) = 60.52611 eV 1 --> A' + e(126 -126) = 60.56673 eV 1 --> A'' + e(127 -128) = 61.83739 eV 2 --> A' + e(127 -128) = 61.83739 eV 2 --> A'' + e(129 -129) = 62.41399 eV 1 --> A'' + e(130 -131) = 62.95832 eV 2 --> A' + e(130 -131) = 62.95832 eV 2 --> A'' + e(132 -132) = 63.91047 eV 1 --> A'' + e(133 -133) = 64.17439 eV 1 --> A' + e(134 -135) = 64.23474 eV 2 --> 2 A'' + e(136 -136) = 64.69400 eV 1 --> A' + e(137 -138) = 64.99758 eV 2 --> A' + e(137 -138) = 64.99758 eV 2 --> A'' + e(139 -140) = 65.59765 eV 2 --> A' + e(139 -140) = 65.59765 eV 2 --> A'' + e(141 -142) = 65.69958 eV 2 --> 2 A' + e(143 -144) = 66.14865 eV 2 --> A' + e(143 -144) = 66.14865 eV 2 --> A'' + e(145 -146) = 66.42417 eV 2 --> A' + e(145 -146) = 66.42417 eV 2 --> A'' + e(147 -147) = 66.58648 eV 1 --> A' + e(148 -148) = 67.69087 eV 1 --> A' + e(149 -150) = 68.09425 eV 2 --> A' + e(149 -150) = 68.09425 eV 2 --> A'' + e(151 -152) = 68.18727 eV 2 --> A' + e(151 -152) = 68.18727 eV 2 --> A'' + e(153 -154) = 69.63583 eV 2 --> 2 A' + e(155 -156) = 69.75403 eV 2 --> A' + e(155 -156) = 69.75403 eV 2 --> A'' + e(157 -158) = 70.86864 eV 2 --> A' + e(157 -158) = 70.86864 eV 2 --> A'' + e(159 -160) = 70.93852 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06250, 0.06250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.04152 eV 1 --> A' + e( 2 - 3) = -2.71963 eV 2 --> 2 A' + e( 4 - 5) = -2.27226 eV 2 --> A' + e( 4 - 5) = -2.27226 eV 2 --> A'' + e( 6 - 7) = -0.35483 eV 2 --> A' + e( 6 - 7) = -0.35483 eV 2 --> A'' + e( 8 - 9) = 0.05780 eV 2 --> A' + e( 8 - 9) = 0.05780 eV 2 --> A'' + e( 10 - 11) = 0.49858 eV 2 --> 2 A' + e( 12 - 12) = 0.62881 eV 1 --> A' + e( 13 - 13) = 0.66673 eV 1 --> A' + e( 14 - 15) = 1.63810 eV 2 --> A' + e( 14 - 15) = 1.63810 eV 2 --> A'' + e( 16 - 16) = 6.70611 eV 1 --> A' + e( 17 - 18) = 7.02300 eV 2 --> A' + e( 17 - 18) = 7.02300 eV 2 --> A'' + e( 19 - 20) = 7.03581 eV 2 --> A' + e( 19 - 20) = 7.03581 eV 2 --> A'' + e( 21 - 21) = 7.13505 eV 1 --> A'' + e( 22 - 23) = 10.26010 eV 2 --> A' + e( 22 - 23) = 10.26010 eV 2 --> A'' + e( 24 - 25) = 10.45942 eV 2 --> A' + e( 24 - 25) = 10.45942 eV 2 --> A'' + e( 26 - 27) = 10.52398 eV 2 --> 2 A'' + e( 28 - 29) = 10.55454 eV 2 --> 2 A' + e( 30 - 30) = 12.98077 eV 1 --> A' + e( 31 - 31) = 13.09473 eV 1 --> A' + e( 32 - 32) = 13.34976 eV 1 --> A'' + e( 33 - 34) = 18.08065 eV 2 --> A' + e( 33 - 34) = 18.08065 eV 2 --> A'' + e( 35 - 35) = 18.25711 eV 1 --> A' + e( 36 - 37) = 18.69855 eV 2 --> A' + e( 36 - 37) = 18.69855 eV 2 --> A'' + e( 38 - 38) = 18.72238 eV 1 --> A' + e( 39 - 39) = 19.09306 eV 1 --> A'' + e( 40 - 40) = 19.25082 eV 1 --> A' + e( 41 - 41) = 19.36352 eV 1 --> A' + e( 42 - 43) = 21.81396 eV 2 --> 2 A' + e( 44 - 45) = 21.83878 eV 2 --> A' + e( 44 - 45) = 21.83878 eV 2 --> A'' + e( 46 - 47) = 22.03656 eV 2 --> 2 A'' + e( 48 - 49) = 22.06424 eV 2 --> A' + e( 48 - 49) = 22.06424 eV 2 --> A'' + e( 50 - 51) = 22.34353 eV 2 --> 2 A' + e( 52 - 53) = 22.57281 eV 2 --> A' + e( 52 - 53) = 22.57281 eV 2 --> A'' + e( 54 - 54) = 26.76357 eV 1 --> A' + e( 55 - 56) = 29.08311 eV 2 --> 2 A' + e( 57 - 58) = 29.11411 eV 2 --> A' + e( 57 - 58) = 29.11411 eV 2 --> A'' + e( 59 - 60) = 30.01474 eV 2 --> A' + e( 59 - 60) = 30.01474 eV 2 --> A'' + e( 61 - 61) = 30.05501 eV 1 --> A'' + e( 62 - 63) = 30.07341 eV 2 --> A' + e( 62 - 63) = 30.07341 eV 2 --> A'' + e( 64 - 64) = 30.14078 eV 1 --> A' + e( 65 - 65) = 32.79650 eV 1 --> A' + e( 66 - 67) = 34.99584 eV 2 --> A' + e( 66 - 67) = 34.99584 eV 2 --> A'' + e( 68 - 69) = 35.08405 eV 2 --> 2 A' + e( 70 - 70) = 36.21063 eV 1 --> A' + e( 71 - 72) = 36.34778 eV 2 --> A' + e( 71 - 72) = 36.34778 eV 2 --> A'' + e( 73 - 74) = 36.70920 eV 2 --> A' + e( 73 - 74) = 36.70920 eV 2 --> A'' + e( 75 - 75) = 36.74126 eV 1 --> A' + e( 76 - 77) = 37.61509 eV 2 --> A' + e( 76 - 77) = 37.61509 eV 2 --> A'' + e( 78 - 79) = 37.69535 eV 2 --> 2 A' + e( 80 - 80) = 38.48092 eV 1 --> A'' + e( 81 - 82) = 38.94232 eV 2 --> 2 A' + e( 83 - 83) = 39.24350 eV 1 --> A' + e( 84 - 85) = 39.32953 eV 2 --> A' + e( 84 - 85) = 39.32953 eV 2 --> A'' + e( 86 - 87) = 39.42460 eV 2 --> 2 A'' + e( 88 - 89) = 39.58024 eV 2 --> A' + e( 88 - 89) = 39.58024 eV 2 --> A'' + e( 90 - 90) = 41.16306 eV 1 --> A' + e( 91 - 91) = 41.76023 eV 1 --> A' + e( 92 - 92) = 43.03697 eV 1 --> A'' + e( 93 - 93) = 45.01295 eV 1 --> A'' + e( 94 - 95) = 45.82588 eV 2 --> A' + e( 94 - 95) = 45.82588 eV 2 --> A'' + e( 96 - 97) = 45.92202 eV 2 --> A' + e( 96 - 97) = 45.92202 eV 2 --> A'' + e( 98 - 98) = 46.25348 eV 1 --> A' + e( 99 -100) = 47.93489 eV 2 --> 2 A'' + e(101 -102) = 47.98884 eV 2 --> A' + e(101 -102) = 47.98884 eV 2 --> A'' + e(103 -104) = 48.34474 eV 2 --> A' + e(103 -104) = 48.34474 eV 2 --> A'' + e(105 -106) = 48.64552 eV 2 --> 2 A' + e(107 -107) = 48.79509 eV 1 --> A' + e(108 -109) = 50.87451 eV 2 --> A' + e(108 -109) = 50.87451 eV 2 --> A'' + e(110 -110) = 51.98886 eV 1 --> A'' + e(111 -111) = 52.98801 eV 1 --> A'' + e(112 -113) = 53.69480 eV 2 --> A' + e(112 -113) = 53.69480 eV 2 --> A'' + e(114 -115) = 59.10083 eV 2 --> 2 A' + e(116 -117) = 59.20584 eV 2 --> A' + e(116 -117) = 59.20584 eV 2 --> A'' + e(118 -119) = 59.20835 eV 2 --> A' + e(118 -119) = 59.20835 eV 2 --> A'' + e(120 -120) = 60.46216 eV 1 --> A' + e(121 -121) = 60.47526 eV 1 --> A' + e(122 -123) = 60.53937 eV 2 --> A' + e(122 -123) = 60.53937 eV 2 --> A'' + e(124 -124) = 60.61119 eV 1 --> A'' + e(125 -125) = 60.63480 eV 1 --> A' + e(126 -126) = 60.91348 eV 1 --> A' + e(127 -128) = 61.92443 eV 2 --> A' + e(127 -128) = 61.92443 eV 2 --> A'' + e(129 -129) = 62.36342 eV 1 --> A'' + e(130 -131) = 62.97020 eV 2 --> A' + e(130 -131) = 62.97020 eV 2 --> A'' + e(132 -132) = 63.75467 eV 1 --> A'' + e(133 -133) = 64.08970 eV 1 --> A' + e(134 -134) = 64.28274 eV 1 --> A' + e(135 -136) = 64.85336 eV 2 --> 2 A'' + e(137 -138) = 64.88331 eV 2 --> A' + e(137 -138) = 64.88331 eV 2 --> A'' + e(139 -140) = 65.18088 eV 2 --> A' + e(139 -140) = 65.18088 eV 2 --> A'' + e(141 -142) = 66.00408 eV 2 --> 2 A' + e(143 -144) = 66.33109 eV 2 --> A' + e(143 -144) = 66.33109 eV 2 --> A'' + e(145 -146) = 66.52104 eV 2 --> A' + e(145 -146) = 66.52104 eV 2 --> A'' + e(147 -147) = 66.58512 eV 1 --> A' + e(148 -148) = 67.37978 eV 1 --> A' + e(149 -150) = 67.45669 eV 2 --> A' + e(149 -150) = 67.45669 eV 2 --> A'' + e(151 -152) = 67.85169 eV 2 --> A' + e(151 -152) = 67.85169 eV 2 --> A'' + e(153 -154) = 69.74576 eV 2 --> 2 A' + e(155 -156) = 69.79505 eV 2 --> A' + e(155 -156) = 69.79505 eV 2 --> A'' + e(157 -158) = 70.82837 eV 2 --> A' + e(157 -158) = 70.82837 eV 2 --> A'' + e(159 -160) = 70.88124 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.06750 eV 1 --> A' + e( 2 - 3) = -2.59756 eV 2 --> 2 A' + e( 4 - 5) = -2.29521 eV 2 --> A' + e( 4 - 5) = -2.29521 eV 2 --> A'' + e( 6 - 7) = -0.17116 eV 2 --> A' + e( 6 - 7) = -0.17116 eV 2 --> A'' + e( 8 - 9) = 0.03391 eV 2 --> A' + e( 8 - 9) = 0.03391 eV 2 --> A'' + e( 10 - 11) = 0.33189 eV 2 --> 2 A' + e( 12 - 12) = 0.61980 eV 1 --> A' + e( 13 - 13) = 0.64388 eV 1 --> A' + e( 14 - 15) = 1.42677 eV 2 --> A' + e( 14 - 15) = 1.42677 eV 2 --> A'' + e( 16 - 16) = 6.83498 eV 1 --> A' + e( 17 - 18) = 7.04198 eV 2 --> A' + e( 17 - 18) = 7.04198 eV 2 --> A'' + e( 19 - 20) = 7.04854 eV 2 --> A' + e( 19 - 20) = 7.04854 eV 2 --> A'' + e( 21 - 21) = 7.11330 eV 1 --> A'' + e( 22 - 23) = 10.37407 eV 2 --> A' + e( 22 - 23) = 10.37407 eV 2 --> A'' + e( 24 - 25) = 10.50442 eV 2 --> A' + e( 24 - 25) = 10.50442 eV 2 --> A'' + e( 26 - 27) = 10.54552 eV 2 --> 2 A'' + e( 28 - 29) = 10.56521 eV 2 --> 2 A' + e( 30 - 30) = 13.11889 eV 1 --> A' + e( 31 - 31) = 13.19849 eV 1 --> A' + e( 32 - 32) = 13.36500 eV 1 --> A'' + e( 33 - 34) = 18.07357 eV 2 --> A' + e( 33 - 34) = 18.07357 eV 2 --> A'' + e( 35 - 35) = 18.23653 eV 1 --> A' + e( 36 - 36) = 18.53866 eV 1 --> A' + e( 37 - 38) = 18.56932 eV 2 --> A' + e( 37 - 38) = 18.56932 eV 2 --> A'' + e( 39 - 39) = 19.06656 eV 1 --> A'' + e( 40 - 40) = 19.17014 eV 1 --> A' + e( 41 - 41) = 19.24623 eV 1 --> A' + e( 42 - 43) = 21.84837 eV 2 --> 2 A' + e( 44 - 45) = 21.86210 eV 2 --> A' + e( 44 - 45) = 21.86210 eV 2 --> A'' + e( 46 - 47) = 21.99039 eV 2 --> 2 A'' + e( 48 - 49) = 22.02204 eV 2 --> A' + e( 48 - 49) = 22.02204 eV 2 --> A'' + e( 50 - 51) = 22.31555 eV 2 --> 2 A' + e( 52 - 53) = 22.45236 eV 2 --> A' + e( 52 - 53) = 22.45236 eV 2 --> A'' + e( 54 - 54) = 26.74190 eV 1 --> A' + e( 55 - 56) = 29.09741 eV 2 --> 2 A' + e( 57 - 58) = 29.11593 eV 2 --> A' + e( 57 - 58) = 29.11593 eV 2 --> A'' + e( 59 - 60) = 30.09738 eV 2 --> A' + e( 59 - 60) = 30.09738 eV 2 --> A'' + e( 61 - 61) = 30.11917 eV 1 --> A'' + e( 62 - 63) = 30.12788 eV 2 --> A' + e( 62 - 63) = 30.12788 eV 2 --> A'' + e( 64 - 64) = 30.17412 eV 1 --> A' + e( 65 - 65) = 32.75109 eV 1 --> A' + e( 66 - 67) = 35.10725 eV 2 --> A' + e( 66 - 67) = 35.10725 eV 2 --> A'' + e( 68 - 69) = 35.15852 eV 2 --> 2 A' + e( 70 - 70) = 36.36406 eV 1 --> A' + e( 71 - 72) = 36.41965 eV 2 --> A' + e( 71 - 72) = 36.41965 eV 2 --> A'' + e( 73 - 73) = 36.71276 eV 1 --> A' + e( 74 - 75) = 36.72328 eV 2 --> A' + e( 74 - 75) = 36.72328 eV 2 --> A'' + e( 76 - 77) = 37.60220 eV 2 --> A' + e( 76 - 77) = 37.60220 eV 2 --> A'' + e( 78 - 79) = 37.66895 eV 2 --> 2 A' + e( 80 - 80) = 38.86553 eV 1 --> A'' + e( 81 - 82) = 39.08822 eV 2 --> 2 A' + e( 83 - 84) = 39.36140 eV 2 --> A' + e( 83 - 84) = 39.36140 eV 2 --> A'' + e( 85 - 86) = 39.42839 eV 2 --> 2 A'' + e( 87 - 87) = 39.49580 eV 1 --> A' + e( 88 - 89) = 39.52645 eV 2 --> A' + e( 88 - 89) = 39.52645 eV 2 --> A'' + e( 90 - 90) = 41.10142 eV 1 --> A' + e( 91 - 91) = 41.57772 eV 1 --> A' + e( 92 - 92) = 42.54239 eV 1 --> A'' + e( 93 - 93) = 45.30956 eV 1 --> A'' + e( 94 - 95) = 45.86871 eV 2 --> A' + e( 94 - 95) = 45.86871 eV 2 --> A'' + e( 96 - 97) = 45.91880 eV 2 --> A' + e( 96 - 97) = 45.91880 eV 2 --> A'' + e( 98 - 98) = 46.14285 eV 1 --> A' + e( 99 -100) = 47.85543 eV 2 --> 2 A'' + e(101 -102) = 47.89026 eV 2 --> A' + e(101 -102) = 47.89026 eV 2 --> A'' + e(103 -104) = 48.12421 eV 2 --> A' + e(103 -104) = 48.12421 eV 2 --> A'' + e(105 -106) = 48.32861 eV 2 --> 2 A' + e(107 -107) = 48.57772 eV 1 --> A' + e(108 -109) = 51.01292 eV 2 --> A' + e(108 -109) = 51.01292 eV 2 --> A'' + e(110 -110) = 51.96440 eV 1 --> A'' + e(111 -111) = 52.63572 eV 1 --> A'' + e(112 -113) = 53.29831 eV 2 --> A' + e(112 -113) = 53.29831 eV 2 --> A'' + e(114 -115) = 59.22096 eV 2 --> 2 A' + e(116 -117) = 59.29324 eV 2 --> A' + e(116 -117) = 59.29324 eV 2 --> A'' + e(118 -119) = 59.86460 eV 2 --> A' + e(118 -119) = 59.86460 eV 2 --> A'' + e(120 -120) = 60.55265 eV 1 --> A' + e(121 -121) = 60.55945 eV 1 --> A' + e(122 -122) = 60.64769 eV 1 --> A'' + e(123 -123) = 60.93122 eV 1 --> A' + e(124 -125) = 60.93671 eV 2 --> A' + e(124 -125) = 60.93671 eV 2 --> A'' + e(126 -126) = 61.29195 eV 1 --> A' + e(127 -128) = 62.01961 eV 2 --> A' + e(127 -128) = 62.01961 eV 2 --> A'' + e(129 -129) = 62.32232 eV 1 --> A'' + e(130 -131) = 62.93764 eV 2 --> A' + e(130 -131) = 62.93764 eV 2 --> A'' + e(132 -132) = 63.62665 eV 1 --> A'' + e(133 -133) = 63.87261 eV 1 --> A' + e(134 -134) = 63.97065 eV 1 --> A' + e(135 -136) = 64.72270 eV 2 --> A' + e(135 -136) = 64.72270 eV 2 --> A'' + e(137 -138) = 64.75541 eV 2 --> A' + e(137 -138) = 64.75541 eV 2 --> A'' + e(139 -140) = 65.43704 eV 2 --> 2 A'' + e(141 -142) = 66.27203 eV 2 --> 2 A' + e(143 -144) = 66.49259 eV 2 --> A' + e(143 -144) = 66.49259 eV 2 --> A'' + e(145 -145) = 66.58920 eV 1 --> A' + e(146 -147) = 66.61306 eV 2 --> A' + e(146 -147) = 66.61306 eV 2 --> A'' + e(148 -149) = 66.93370 eV 2 --> A' + e(148 -149) = 66.93370 eV 2 --> A'' + e(150 -150) = 67.11005 eV 1 --> A' + e(151 -152) = 67.54326 eV 2 --> A' + e(151 -152) = 67.54326 eV 2 --> A'' + e(153 -154) = 69.81624 eV 2 --> 2 A' + e(155 -156) = 69.82696 eV 2 --> A' + e(155 -156) = 69.82696 eV 2 --> A'' + e(157 -158) = 70.77495 eV 2 --> A' + e(157 -158) = 70.77495 eV 2 --> A'' + e(159 -160) = 70.81212 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03750, 0.03750, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.08772 eV 1 --> A' + e( 2 - 3) = -2.49149 eV 2 --> 2 A' + e( 4 - 5) = -2.31337 eV 2 --> A' + e( 4 - 5) = -2.31337 eV 2 --> A'' + e( 6 - 7) = 0.01399 eV 2 --> A' + e( 6 - 7) = 0.01399 eV 2 --> A'' + e( 8 - 9) = 0.01656 eV 2 --> A' + e( 8 - 9) = 0.01656 eV 2 --> A'' + e( 10 - 11) = 0.19149 eV 2 --> 2 A' + e( 12 - 12) = 0.61237 eV 1 --> A' + e( 13 - 13) = 0.62574 eV 1 --> A' + e( 14 - 15) = 1.21723 eV 2 --> A' + e( 14 - 15) = 1.21723 eV 2 --> A'' + e( 16 - 16) = 6.93770 eV 1 --> A' + e( 17 - 18) = 7.05669 eV 2 --> A' + e( 17 - 18) = 7.05669 eV 2 --> A'' + e( 19 - 20) = 7.05949 eV 2 --> A' + e( 19 - 20) = 7.05949 eV 2 --> A'' + e( 21 - 21) = 7.09636 eV 1 --> A'' + e( 22 - 23) = 10.46479 eV 2 --> A' + e( 22 - 23) = 10.46479 eV 2 --> A'' + e( 24 - 25) = 10.53923 eV 2 --> A' + e( 24 - 25) = 10.53923 eV 2 --> A'' + e( 26 - 27) = 10.56255 eV 2 --> 2 A'' + e( 28 - 29) = 10.57367 eV 2 --> 2 A' + e( 30 - 30) = 13.23588 eV 1 --> A' + e( 31 - 31) = 13.28239 eV 1 --> A' + e( 32 - 32) = 13.37749 eV 1 --> A'' + e( 33 - 34) = 18.08170 eV 2 --> A' + e( 33 - 34) = 18.08170 eV 2 --> A'' + e( 35 - 35) = 18.22012 eV 1 --> A' + e( 36 - 36) = 18.39203 eV 1 --> A' + e( 37 - 38) = 18.45462 eV 2 --> A' + e( 37 - 38) = 18.45462 eV 2 --> A'' + e( 39 - 39) = 19.04595 eV 1 --> A'' + e( 40 - 40) = 19.10546 eV 1 --> A' + e( 41 - 41) = 19.15029 eV 1 --> A' + e( 42 - 43) = 21.87487 eV 2 --> 2 A' + e( 44 - 45) = 21.88047 eV 2 --> A' + e( 44 - 45) = 21.88047 eV 2 --> A'' + e( 46 - 47) = 21.95433 eV 2 --> 2 A'' + e( 48 - 49) = 21.97794 eV 2 --> A' + e( 48 - 49) = 21.97794 eV 2 --> A'' + e( 50 - 51) = 22.29491 eV 2 --> 2 A' + e( 52 - 53) = 22.36548 eV 2 --> A' + e( 52 - 53) = 22.36548 eV 2 --> A'' + e( 54 - 54) = 26.72477 eV 1 --> A' + e( 55 - 56) = 29.10652 eV 2 --> 2 A' + e( 57 - 58) = 29.11504 eV 2 --> A' + e( 57 - 58) = 29.11504 eV 2 --> A'' + e( 59 - 60) = 30.15941 eV 2 --> A' + e( 59 - 60) = 30.15941 eV 2 --> A'' + e( 61 - 61) = 30.16918 eV 1 --> A'' + e( 62 - 63) = 30.17237 eV 2 --> A' + e( 62 - 63) = 30.17237 eV 2 --> A'' + e( 64 - 64) = 30.20031 eV 1 --> A' + e( 65 - 65) = 32.71524 eV 1 --> A' + e( 66 - 67) = 35.18748 eV 2 --> A' + e( 66 - 67) = 35.18748 eV 2 --> A'' + e( 68 - 69) = 35.22268 eV 2 --> 2 A' + e( 70 - 70) = 36.48724 eV 1 --> A' + e( 71 - 72) = 36.48914 eV 2 --> A' + e( 71 - 72) = 36.48914 eV 2 --> A'' + e( 73 - 73) = 36.68576 eV 1 --> A' + e( 74 - 75) = 36.72344 eV 2 --> A' + e( 74 - 75) = 36.72344 eV 2 --> A'' + e( 76 - 77) = 37.58983 eV 2 --> A' + e( 76 - 77) = 37.58983 eV 2 --> A'' + e( 78 - 79) = 37.63466 eV 2 --> 2 A' + e( 80 - 81) = 39.22702 eV 2 --> 2 A' + e( 82 - 82) = 39.25822 eV 1 --> A'' + e( 83 - 84) = 39.38922 eV 2 --> A' + e( 83 - 84) = 39.38922 eV 2 --> A'' + e( 85 - 86) = 39.43218 eV 2 --> 2 A'' + e( 87 - 88) = 39.48560 eV 2 --> A' + e( 87 - 88) = 39.48560 eV 2 --> A'' + e( 89 - 89) = 39.74003 eV 1 --> A' + e( 90 - 90) = 41.05376 eV 1 --> A' + e( 91 - 91) = 41.39244 eV 1 --> A' + e( 92 - 92) = 42.06441 eV 1 --> A'' + e( 93 - 93) = 45.56227 eV 1 --> A'' + e( 94 - 95) = 45.89747 eV 2 --> A' + e( 94 - 95) = 45.89747 eV 2 --> A'' + e( 96 - 97) = 45.91901 eV 2 --> A' + e( 96 - 97) = 45.91901 eV 2 --> A'' + e( 98 - 98) = 46.05036 eV 1 --> A' + e( 99 -100) = 47.79311 eV 2 --> 2 A'' + e(101 -102) = 47.81272 eV 2 --> A' + e(101 -102) = 47.81272 eV 2 --> A'' + e(103 -104) = 47.94707 eV 2 --> A' + e(103 -104) = 47.94707 eV 2 --> A'' + e(105 -106) = 48.06827 eV 2 --> 2 A' + e(107 -107) = 48.40563 eV 1 --> A' + e(108 -109) = 51.18810 eV 2 --> A' + e(108 -109) = 51.18810 eV 2 --> A'' + e(110 -110) = 51.94535 eV 1 --> A'' + e(111 -111) = 52.33950 eV 1 --> A'' + e(112 -113) = 52.91917 eV 2 --> A' + e(112 -113) = 52.91917 eV 2 --> A'' + e(114 -115) = 59.31715 eV 2 --> 2 A' + e(116 -117) = 59.35885 eV 2 --> A' + e(116 -117) = 59.35885 eV 2 --> A'' + e(118 -119) = 60.52655 eV 2 --> A' + e(118 -119) = 60.52655 eV 2 --> A'' + e(120 -120) = 60.62284 eV 1 --> A' + e(121 -121) = 60.62596 eV 1 --> A' + e(122 -122) = 60.67615 eV 1 --> A'' + e(123 -123) = 61.24692 eV 1 --> A' + e(124 -125) = 61.33843 eV 2 --> A' + e(124 -125) = 61.33843 eV 2 --> A'' + e(126 -126) = 61.65254 eV 1 --> A' + e(127 -128) = 62.11873 eV 2 --> A' + e(127 -128) = 62.11873 eV 2 --> A'' + e(129 -129) = 62.29053 eV 1 --> A'' + e(130 -131) = 62.86851 eV 2 --> A' + e(130 -131) = 62.86851 eV 2 --> A'' + e(132 -132) = 63.46553 eV 1 --> A' + e(133 -133) = 63.52666 eV 1 --> A'' + e(134 -134) = 63.81742 eV 1 --> A' + e(135 -136) = 64.33014 eV 2 --> A' + e(135 -136) = 64.33014 eV 2 --> A'' + e(137 -138) = 64.44699 eV 2 --> A' + e(137 -138) = 64.44699 eV 2 --> A'' + e(139 -140) = 65.96504 eV 2 --> 2 A'' + e(141 -142) = 66.49670 eV 2 --> 2 A' + e(143 -144) = 66.59286 eV 2 --> A' + e(143 -144) = 66.59286 eV 2 --> A'' + e(145 -145) = 66.59428 eV 1 --> A' + e(146 -147) = 66.62696 eV 2 --> A' + e(146 -147) = 66.62696 eV 2 --> A'' + e(148 -149) = 66.69375 eV 2 --> A' + e(148 -149) = 66.69375 eV 2 --> A'' + e(150 -150) = 66.89160 eV 1 --> A' + e(151 -152) = 67.26134 eV 2 --> A' + e(151 -152) = 67.26134 eV 2 --> A'' + e(153 -154) = 69.85022 eV 2 --> A' + e(153 -154) = 69.85022 eV 2 --> A'' + e(155 -156) = 69.85572 eV 2 --> 2 A' + e(157 -158) = 70.71509 eV 2 --> A' + e(157 -158) = 70.71509 eV 2 --> A'' + e(159 -160) = 70.74222 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.02500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.10216 eV 1 --> A' + e( 2 - 3) = -2.40835 eV 2 --> 2 A' + e( 4 - 5) = -2.32613 eV 2 --> A' + e( 4 - 5) = -2.32613 eV 2 --> A'' + e( 6 - 7) = 0.00068 eV 2 --> A' + e( 6 - 7) = 0.00068 eV 2 --> A'' + e( 8 - 9) = 0.08363 eV 2 --> 2 A' + e( 10 - 11) = 0.20816 eV 2 --> A' + e( 10 - 11) = 0.20816 eV 2 --> A'' + e( 12 - 12) = 0.60690 eV 1 --> A' + e( 13 - 13) = 0.61278 eV 1 --> A' + e( 14 - 15) = 1.00949 eV 2 --> A' + e( 14 - 15) = 1.00949 eV 2 --> A'' + e( 16 - 16) = 7.01309 eV 1 --> A' + e( 17 - 18) = 7.06593 eV 2 --> A' + e( 17 - 18) = 7.06593 eV 2 --> A'' + e( 19 - 20) = 7.06755 eV 2 --> A' + e( 19 - 20) = 7.06755 eV 2 --> A'' + e( 21 - 21) = 7.08427 eV 1 --> A'' + e( 22 - 23) = 10.53094 eV 2 --> A' + e( 22 - 23) = 10.53094 eV 2 --> A'' + e( 24 - 25) = 10.56427 eV 2 --> A' + e( 24 - 25) = 10.56427 eV 2 --> A'' + e( 26 - 27) = 10.57456 eV 2 --> 2 A'' + e( 28 - 29) = 10.57949 eV 2 --> 2 A' + e( 30 - 30) = 13.32237 eV 1 --> A' + e( 31 - 31) = 13.34365 eV 1 --> A' + e( 32 - 32) = 13.38639 eV 1 --> A'' + e( 33 - 34) = 18.10485 eV 2 --> A' + e( 33 - 34) = 18.10485 eV 2 --> A'' + e( 35 - 35) = 18.20841 eV 1 --> A' + e( 36 - 36) = 18.28542 eV 1 --> A' + e( 37 - 38) = 18.35474 eV 2 --> A' + e( 37 - 38) = 18.35474 eV 2 --> A'' + e( 39 - 39) = 19.03122 eV 1 --> A'' + e( 40 - 40) = 19.05808 eV 1 --> A' + e( 41 - 41) = 19.07870 eV 1 --> A' + e( 42 - 43) = 21.89134 eV 2 --> 2 A' + e( 44 - 45) = 21.89494 eV 2 --> A' + e( 44 - 45) = 21.89494 eV 2 --> A'' + e( 46 - 47) = 21.92673 eV 2 --> 2 A'' + e( 48 - 49) = 21.94017 eV 2 --> A' + e( 48 - 49) = 21.94017 eV 2 --> A'' + e( 50 - 51) = 22.28102 eV 2 --> 2 A' + e( 52 - 53) = 22.30977 eV 2 --> A' + e( 52 - 53) = 22.30977 eV 2 --> A'' + e( 54 - 54) = 26.71235 eV 1 --> A' + e( 55 - 56) = 29.11177 eV 2 --> 2 A' + e( 57 - 58) = 29.11436 eV 2 --> A' + e( 57 - 58) = 29.11436 eV 2 --> A'' + e( 59 - 60) = 30.20170 eV 2 --> A' + e( 59 - 60) = 30.20170 eV 2 --> A'' + e( 61 - 62) = 30.20270 eV 2 --> A' + e( 61 - 62) = 30.20270 eV 2 --> A'' + e( 63 - 63) = 30.20517 eV 1 --> A'' + e( 64 - 64) = 30.21917 eV 1 --> A' + e( 65 - 65) = 32.68935 eV 1 --> A' + e( 66 - 67) = 35.24981 eV 2 --> A' + e( 66 - 67) = 35.24981 eV 2 --> A'' + e( 68 - 69) = 35.27122 eV 2 --> 2 A' + e( 70 - 71) = 36.55324 eV 2 --> A' + e( 70 - 71) = 36.55324 eV 2 --> A'' + e( 72 - 72) = 36.57747 eV 1 --> A' + e( 73 - 73) = 36.66636 eV 1 --> A' + e( 74 - 75) = 36.70842 eV 2 --> A' + e( 74 - 75) = 36.70842 eV 2 --> A'' + e( 76 - 77) = 37.58090 eV 2 --> A' + e( 76 - 77) = 37.58090 eV 2 --> A'' + e( 78 - 79) = 37.60368 eV 2 --> 2 A' + e( 80 - 81) = 39.33746 eV 2 --> 2 A' + e( 82 - 83) = 39.41333 eV 2 --> A' + e( 82 - 83) = 39.41333 eV 2 --> A'' + e( 84 - 85) = 39.43335 eV 2 --> 2 A'' + e( 86 - 87) = 39.45831 eV 2 --> A' + e( 86 - 87) = 39.45831 eV 2 --> A'' + e( 88 - 88) = 39.65183 eV 1 --> A'' + e( 89 - 89) = 39.96473 eV 1 --> A' + e( 90 - 90) = 41.01975 eV 1 --> A' + e( 91 - 91) = 41.21182 eV 1 --> A' + e( 92 - 92) = 41.60989 eV 1 --> A'' + e( 93 - 93) = 45.75761 eV 1 --> A'' + e( 94 - 95) = 45.91437 eV 2 --> A' + e( 94 - 95) = 45.91437 eV 2 --> A'' + e( 96 - 97) = 45.91998 eV 2 --> A' + e( 96 - 97) = 45.91998 eV 2 --> A'' + e( 98 - 98) = 45.98150 eV 1 --> A' + e( 99 -100) = 47.74820 eV 2 --> 2 A'' + e(101 -102) = 47.75697 eV 2 --> A' + e(101 -102) = 47.75697 eV 2 --> A'' + e(103 -104) = 47.81769 eV 2 --> A' + e(103 -104) = 47.81769 eV 2 --> A'' + e(105 -106) = 47.87361 eV 2 --> 2 A' + e(107 -107) = 48.28102 eV 1 --> A' + e(108 -109) = 51.39896 eV 2 --> A' + e(108 -109) = 51.39896 eV 2 --> A'' + e(110 -110) = 51.93172 eV 1 --> A'' + e(111 -111) = 52.11298 eV 1 --> A'' + e(112 -113) = 52.56113 eV 2 --> A' + e(112 -113) = 52.56113 eV 2 --> A'' + e(114 -115) = 59.38723 eV 2 --> 2 A' + e(116 -117) = 59.40604 eV 2 --> A' + e(116 -117) = 59.40604 eV 2 --> A'' + e(118 -118) = 60.67287 eV 1 --> A' + e(119 -119) = 60.67403 eV 1 --> A' + e(120 -120) = 60.69651 eV 1 --> A'' + e(121 -122) = 61.18104 eV 2 --> A' + e(121 -122) = 61.18104 eV 2 --> A'' + e(123 -123) = 61.58024 eV 1 --> A' + e(124 -125) = 61.72780 eV 2 --> A' + e(124 -125) = 61.72780 eV 2 --> A'' + e(126 -126) = 61.97960 eV 1 --> A' + e(127 -128) = 62.21414 eV 2 --> A' + e(127 -128) = 62.21414 eV 2 --> A'' + e(129 -129) = 62.26792 eV 1 --> A'' + e(130 -131) = 62.76944 eV 2 --> A' + e(130 -131) = 62.76944 eV 2 --> A'' + e(132 -132) = 63.06634 eV 1 --> A' + e(133 -133) = 63.45504 eV 1 --> A'' + e(134 -134) = 63.64083 eV 1 --> A' + e(135 -136) = 63.92085 eV 2 --> A' + e(135 -136) = 63.92085 eV 2 --> A'' + e(137 -138) = 64.03936 eV 2 --> A' + e(137 -138) = 64.03936 eV 2 --> A'' + e(139 -140) = 66.40377 eV 2 --> 2 A'' + e(141 -142) = 66.45833 eV 2 --> A' + e(141 -142) = 66.45833 eV 2 --> A'' + e(143 -143) = 66.59882 eV 1 --> A' + e(144 -145) = 66.66786 eV 2 --> 2 A' + e(146 -147) = 66.72893 eV 2 --> A' + e(146 -147) = 66.72893 eV 2 --> A'' + e(148 -148) = 66.73190 eV 1 --> A' + e(149 -150) = 66.75799 eV 2 --> A' + e(149 -150) = 66.75799 eV 2 --> A'' + e(151 -152) = 67.00674 eV 2 --> A' + e(151 -152) = 67.00674 eV 2 --> A'' + e(153 -154) = 69.86654 eV 2 --> A' + e(153 -154) = 69.86654 eV 2 --> A'' + e(155 -156) = 69.87349 eV 2 --> 2 A' + e(157 -158) = 70.66524 eV 2 --> A' + e(157 -158) = 70.66524 eV 2 --> A'' + e(159 -160) = 70.67736 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01250, 0.01250, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -8.11082 eV 1 --> A' + e( 2 - 3) = -2.35522 eV 2 --> 2 A' + e( 4 - 5) = -2.33402 eV 2 --> A' + e( 4 - 5) = -2.33402 eV 2 --> A'' + e( 6 - 7) = -0.00778 eV 2 --> A' + e( 6 - 7) = -0.00778 eV 2 --> A'' + e( 8 - 9) = 0.01313 eV 2 --> 2 A' + e( 10 - 11) = 0.40347 eV 2 --> A' + e( 10 - 11) = 0.40347 eV 2 --> A'' + e( 12 - 12) = 0.60346 eV 1 --> A' + e( 13 - 13) = 0.60492 eV 1 --> A' + e( 14 - 15) = 0.80451 eV 2 --> A' + e( 14 - 15) = 0.80451 eV 2 --> A'' + e( 16 - 16) = 7.05909 eV 1 --> A' + e( 17 - 18) = 7.07186 eV 2 --> A' + e( 17 - 18) = 7.07186 eV 2 --> A'' + e( 19 - 20) = 7.07275 eV 2 --> A' + e( 19 - 20) = 7.07275 eV 2 --> A'' + e( 21 - 21) = 7.07657 eV 1 --> A'' + e( 22 - 23) = 10.57073 eV 2 --> A' + e( 22 - 23) = 10.57073 eV 2 --> A'' + e( 24 - 25) = 10.57920 eV 2 --> A' + e( 24 - 25) = 10.57920 eV 2 --> A'' + e( 26 - 27) = 10.58173 eV 2 --> 2 A'' + e( 28 - 29) = 10.58299 eV 2 --> 2 A' + e( 30 - 30) = 13.37555 eV 1 --> A' + e( 31 - 31) = 13.38096 eV 1 --> A' + e( 32 - 32) = 13.39172 eV 1 --> A'' + e( 33 - 34) = 18.14351 eV 2 --> A' + e( 33 - 34) = 18.14351 eV 2 --> A'' + e( 35 - 35) = 18.20070 eV 1 --> A' + e( 36 - 36) = 18.22003 eV 1 --> A' + e( 37 - 38) = 18.26998 eV 2 --> A' + e( 37 - 38) = 18.26998 eV 2 --> A'' + e( 39 - 39) = 19.02237 eV 1 --> A'' + e( 40 - 40) = 19.02916 eV 1 --> A' + e( 41 - 41) = 19.03442 eV 1 --> A' + e( 42 - 43) = 21.90057 eV 2 --> 2 A' + e( 44 - 45) = 21.90099 eV 2 --> A' + e( 44 - 45) = 21.90099 eV 2 --> A'' + e( 46 - 47) = 21.90925 eV 2 --> 2 A'' + e( 48 - 49) = 21.91340 eV 2 --> A' + e( 48 - 49) = 21.91340 eV 2 --> A'' + e( 50 - 51) = 22.27227 eV 2 --> 2 A' + e( 52 - 53) = 22.27931 eV 2 --> A' + e( 52 - 53) = 22.27931 eV 2 --> A'' + e( 54 - 54) = 26.70482 eV 1 --> A' + e( 55 - 56) = 29.11237 eV 2 --> 2 A' + e( 57 - 58) = 29.11347 eV 2 --> A' + e( 57 - 58) = 29.11347 eV 2 --> A'' + e( 59 - 60) = 30.22379 eV 2 --> A' + e( 59 - 60) = 30.22379 eV 2 --> A'' + e( 61 - 61) = 30.22521 eV 1 --> A'' + e( 62 - 63) = 30.22618 eV 2 --> A' + e( 62 - 63) = 30.22618 eV 2 --> A'' + e( 64 - 64) = 30.23029 eV 1 --> A' + e( 65 - 65) = 32.67369 eV 1 --> A' + e( 66 - 67) = 35.28529 eV 2 --> A' + e( 66 - 67) = 35.28529 eV 2 --> A'' + e( 68 - 69) = 35.28745 eV 2 --> 2 A' + e( 70 - 71) = 36.61097 eV 2 --> A' + e( 70 - 71) = 36.61097 eV 2 --> A'' + e( 72 - 72) = 36.62798 eV 1 --> A' + e( 73 - 73) = 36.65011 eV 1 --> A' + e( 74 - 75) = 36.68081 eV 2 --> A' + e( 74 - 75) = 36.68081 eV 2 --> A'' + e( 76 - 77) = 37.57509 eV 2 --> A' + e( 76 - 77) = 37.57509 eV 2 --> A'' + e( 78 - 79) = 37.58062 eV 2 --> 2 A' + e( 80 - 81) = 39.40880 eV 2 --> 2 A' + e( 82 - 83) = 39.42845 eV 2 --> A' + e( 82 - 83) = 39.42845 eV 2 --> A'' + e( 84 - 85) = 39.43327 eV 2 --> 2 A'' + e( 86 - 87) = 39.43917 eV 2 --> A' + e( 86 - 87) = 39.43917 eV 2 --> A'' + e( 88 - 88) = 40.01970 eV 1 --> A'' + e( 89 - 89) = 40.14430 eV 1 --> A' + e( 90 - 90) = 40.99937 eV 1 --> A' + e( 91 - 91) = 41.05949 eV 1 --> A' + e( 92 - 92) = 41.20549 eV 1 --> A'' + e( 93 - 93) = 45.88151 eV 1 --> A'' + e( 94 - 97) = 45.92249 eV 4 --> 2 A' + e( 94 - 97) = 45.92249 eV 4 --> 2 A'' + e( 98 - 98) = 45.93905 eV 1 --> A' + e( 99 -100) = 47.72112 eV 2 --> 2 A'' + e(101 -102) = 47.72334 eV 2 --> A' + e(101 -102) = 47.72334 eV 2 --> A'' + e(103 -104) = 47.73865 eV 2 --> A' + e(103 -104) = 47.73865 eV 2 --> A'' + e(105 -106) = 47.75294 eV 2 --> 2 A' + e(107 -107) = 48.20556 eV 1 --> A' + e(108 -109) = 51.64386 eV 2 --> A' + e(108 -109) = 51.64386 eV 2 --> A'' + e(110 -110) = 51.92353 eV 1 --> A'' + e(111 -111) = 51.96986 eV 1 --> A'' + e(112 -113) = 52.22740 eV 2 --> A' + e(112 -113) = 52.22740 eV 2 --> A'' + e(114 -115) = 59.42922 eV 2 --> 2 A' + e(116 -117) = 59.43412 eV 2 --> A' + e(116 -117) = 59.43412 eV 2 --> A'' + e(118 -118) = 60.70284 eV 1 --> A' + e(119 -119) = 60.70310 eV 1 --> A' + e(120 -120) = 60.70875 eV 1 --> A'' + e(121 -122) = 61.80294 eV 2 --> A' + e(121 -122) = 61.80294 eV 2 --> A'' + e(123 -123) = 61.92888 eV 1 --> A' + e(124 -125) = 62.06571 eV 2 --> A' + e(124 -125) = 62.06571 eV 2 --> A'' + e(126 -126) = 62.23617 eV 1 --> A' + e(127 -127) = 62.25391 eV 1 --> A'' + e(128 -129) = 62.28679 eV 2 --> A' + e(128 -129) = 62.28679 eV 2 --> A'' + e(130 -131) = 62.62545 eV 2 --> A' + e(130 -131) = 62.62545 eV 2 --> A'' + e(132 -132) = 62.67764 eV 1 --> A' + e(133 -133) = 63.41161 eV 1 --> A'' + e(134 -134) = 63.47461 eV 1 --> A' + e(135 -136) = 63.56826 eV 2 --> A' + e(135 -136) = 63.56826 eV 2 --> A'' + e(137 -138) = 63.60443 eV 2 --> A' + e(137 -138) = 63.60443 eV 2 --> A'' + e(139 -140) = 66.48180 eV 2 --> A' + e(139 -140) = 66.48180 eV 2 --> A'' + e(141 -141) = 66.60188 eV 1 --> A' + e(142 -142) = 66.63518 eV 1 --> A' + e(143 -144) = 66.70447 eV 2 --> 2 A'' + e(145 -146) = 66.77622 eV 2 --> 2 A' + e(147 -148) = 66.78419 eV 2 --> A' + e(147 -148) = 66.78419 eV 2 --> A'' + e(149 -150) = 66.79183 eV 2 --> A' + e(149 -150) = 66.79183 eV 2 --> A'' + e(151 -152) = 66.79924 eV 2 --> A' + e(151 -152) = 66.79924 eV 2 --> A'' + e(153 -154) = 69.87593 eV 2 --> A' + e(153 -154) = 69.87593 eV 2 --> A'' + e(155 -156) = 69.87822 eV 2 --> 2 A' + e(157 -158) = 70.63009 eV 2 --> A' + e(157 -158) = 70.63009 eV 2 --> A'' + e(159 -160) = 70.63304 eV 2 --> 2 A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group T_d (-43m) + there are 5 classes + the character table: + + E 8C3 3C2 6S4 6s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +E 2.00 -1.00 2.00 0.00 0.00 +T_1 3.00 0.00 -1.00 1.00 -1.00 +T_2 3.00 0.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 5 7 8 6 12 9 10 11 + + 3C2 2 3 4 + + 6S4 15 16 20 19 23 24 + + 6s_d 13 14 17 18 21 22 + + + Band symmetry, T_d (-43m) point group: + + e( 1 - 1) = -8.11371 eV 1 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> A_1 G_1 P_1 + e( 2 - 5) = -2.33657 eV 4 --> T_2 G_15 P_4 + e( 6 - 9) = -0.01045 eV 4 --> A_1 G_1 P_1 + e( 6 - 9) = -0.01045 eV 4 --> T_2 G_15 P_4 + e( 10 - 15) = 0.60199 eV 6 --> A_1 G_1 P_1 + e( 10 - 15) = 0.60199 eV 6 --> E G_12 P_3 + e( 10 - 15) = 0.60199 eV 6 --> T_2 G_15 P_4 + e( 16 - 21) = 7.07233 eV 6 --> T_1 G_25 P_5 + e( 16 - 21) = 7.07233 eV 6 --> T_2 G_15 P_4 + e( 22 - 29) = 10.58422 eV 8 --> E G_12 P_3 + e( 22 - 29) = 10.58422 eV 8 --> T_1 G_25 P_5 + e( 22 - 29) = 10.58422 eV 8 --> T_2 G_15 P_4 + e( 30 - 32) = 13.39349 eV 3 --> T_2 G_15 P_4 + e( 33 - 38) = 18.19762 eV 6 --> A_1 G_1 P_1 + e( 33 - 38) = 18.19762 eV 6 --> E G_12 P_3 + e( 33 - 38) = 18.19762 eV 6 --> T_2 G_15 P_4 + e( 39 - 41) = 19.01943 eV 3 --> T_2 G_15 P_4 + e( 42 - 49) = 21.90400 eV 8 --> E G_12 P_3 + e( 42 - 49) = 21.90400 eV 8 --> T_1 G_25 P_5 + e( 42 - 49) = 21.90400 eV 8 --> T_2 G_15 P_4 + e( 50 - 53) = 22.26972 eV 4 --> A_1 G_1 P_1 + e( 50 - 53) = 22.26972 eV 4 --> T_2 G_15 P_4 + e( 54 - 54) = 26.70229 eV 1 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> A_1 G_1 P_1 + e( 55 - 58) = 29.11317 eV 4 --> T_2 G_15 P_4 + e( 59 - 64) = 30.22586 eV 6 --> T_1 G_25 P_5 + e( 59 - 64) = 30.22586 eV 6 --> T_2 G_15 P_4 + e( 65 - 65) = 32.66846 eV 1 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> A_1 G_1 P_1 + e( 66 - 69) = 35.29776 eV 4 --> T_2 G_15 P_4 + e( 70 - 75) = 36.64173 eV 6 --> A_1 G_1 P_1 + e( 70 - 75) = 36.64173 eV 6 --> E G_12 P_3 + e( 70 - 75) = 36.64173 eV 6 --> T_2 G_15 P_4 + e( 76 - 79) = 37.57316 eV 4 --> A_1 G_1 P_1 + e( 76 - 79) = 37.57316 eV 4 --> T_2 G_15 P_4 + e( 80 - 87) = 39.43393 eV 8 --> E G_12 P_3 + e( 80 - 87) = 39.43393 eV 8 --> T_1 G_25 P_5 + e( 80 - 87) = 39.43393 eV 8 --> T_2 G_15 P_4 + e( 88 - 89) = 40.22043 eV 2 --> E G_12 P_3 + e( 90 - 92) = 40.99257 eV 3 --> T_2 G_15 P_4 + e( 93 - 98) = 45.92212 eV 6 --> T_1 G_25 P_5 + e( 93 - 98) = 45.92212 eV 6 --> T_2 G_15 P_4 + e( 99 -106) = 47.71211 eV 8 --> E G_12 P_3 + e( 99 -106) = 47.71211 eV 8 --> T_1 G_25 P_5 + e( 99 -106) = 47.71211 eV 8 --> T_2 G_15 P_4 + e(107 -107) = 48.18028 eV 1 --> A_1 G_1 P_1 + e(108 -113) = 51.92077 eV 6 --> A_2 G_2 P_2 + e(108 -113) = 51.92077 eV 6 --> E G_12 P_3 + e(108 -113) = 51.92077 eV 6 --> T_1 G_25 P_5 + e(114 -117) = 59.44354 eV 4 --> A_1 G_1 P_1 + e(114 -117) = 59.44354 eV 4 --> T_2 G_15 P_4 + e(118 -120) = 60.71283 eV 3 --> T_2 G_15 P_4 + e(121 -126) = 62.24794 eV 6 --> T_1 G_25 P_5 + e(121 -126) = 62.24794 eV 6 --> T_2 G_15 P_4 + e(127 -132) = 62.34298 eV 6 --> A_1 G_1 P_1 + e(127 -132) = 62.34298 eV 6 --> E G_12 P_3 + e(127 -132) = 62.34298 eV 6 --> T_2 G_15 P_4 + e(133 -138) = 63.39634 eV 6 --> T_1 G_25 P_5 + e(133 -138) = 63.39634 eV 6 --> T_2 G_15 P_4 + e(139 -144) = 66.60273 eV 6 --> A_1 G_1 P_1 + e(139 -144) = 66.60273 eV 6 --> E G_12 P_3 + e(139 -144) = 66.60273 eV 6 --> T_2 G_15 P_4 + e(145 -152) = 66.81356 eV 8 --> E G_12 P_3 + e(145 -152) = 66.81356 eV 8 --> T_1 G_25 P_5 + e(145 -152) = 66.81356 eV 8 --> T_2 G_15 P_4 + e(153 -156) = 69.87907 eV 4 --> A_1 G_1 P_1 + e(153 -156) = 69.87907 eV 4 --> T_2 G_15 P_4 + e(157 -160) = 70.61807 eV 4 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.00833, 0.00833 ) + + point group C_3v (3m) + there are 3 classes + the character table: + + E 2C3 3s_v +A_1 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 +E 2.00 -1.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C3 2 3 + + 3s_v 4 5 6 + + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.11178 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.35607 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.33724 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.33724 eV 3 --> E L_3 + e( 6 - 8) = -0.00633 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.00633 eV 3 --> E L_3 + e( 9 - 9) = 0.01224 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.46977 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.46977 eV 3 --> E L_3 + e( 13 - 15) = 0.73726 eV 3 --> A_1 L_1 + e( 13 - 15) = 0.73726 eV 3 --> E L_3 + e( 16 - 18) = 7.06813 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.06813 eV 3 --> E L_3 + e( 19 - 21) = 7.07629 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.07629 eV 3 --> E L_3 + e( 22 - 24) = 10.57726 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.57726 eV 3 --> E L_3 + e( 25 - 27) = 10.58048 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.58048 eV 3 --> E L_3 + e( 28 - 29) = 10.58545 eV 2 --> E L_3 + e( 30 - 30) = 13.37912 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.38992 eV 2 --> E L_3 + e( 33 - 35) = 18.16231 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.16231 eV 3 --> E L_3 + e( 36 - 38) = 18.24729 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.24729 eV 3 --> E L_3 + e( 39 - 40) = 19.02408 eV 2 --> E L_3 + e( 41 - 41) = 19.02859 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.90114 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.90114 eV 3 --> E L_3 + e( 45 - 46) = 21.90383 eV 2 --> E L_3 + e( 47 - 49) = 21.91064 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.91064 eV 3 --> E L_3 + e( 50 - 50) = 22.26909 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.27530 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.27530 eV 3 --> E L_3 + e( 54 - 54) = 26.70398 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.11229 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11325 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11325 eV 3 --> E L_3 + e( 59 - 61) = 30.22872 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.22872 eV 3 --> E L_3 + e( 62 - 64) = 30.22956 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.22956 eV 3 --> E L_3 + e( 65 - 65) = 32.67195 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.28968 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.28968 eV 3 --> E L_3 + e( 69 - 69) = 35.29157 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.62170 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.62170 eV 3 --> E L_3 + e( 73 - 75) = 36.66787 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.66787 eV 3 --> E L_3 + e( 76 - 78) = 37.57505 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.57505 eV 3 --> E L_3 + e( 79 - 79) = 37.58005 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.42101 eV 2 --> E L_3 + e( 82 - 84) = 39.42938 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.42938 eV 3 --> E L_3 + e( 85 - 87) = 39.43549 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.43549 eV 3 --> E L_3 + e( 88 - 89) = 40.12118 eV 2 --> E L_3 + e( 90 - 90) = 40.98361 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.09956 eV 2 --> E L_3 + e( 93 - 95) = 45.90804 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.90804 eV 3 --> E L_3 + e( 96 - 98) = 45.93337 eV 3 --> A_1 L_1 + e( 96 - 98) = 45.93337 eV 3 --> E L_3 + e( 99 -101) = 47.71488 eV 3 --> A_2 L_2 + e( 99 -101) = 47.71488 eV 3 --> E L_3 + e(102 -103) = 47.73078 eV 2 --> E L_3 + e(104 -106) = 47.73587 eV 3 --> A_1 L_1 + e(104 -106) = 47.73587 eV 3 --> E L_3 + e(107 -107) = 48.19713 eV 1 --> A_1 L_1 + e(108 -110) = 51.73834 eV 3 --> A_2 L_2 + e(108 -110) = 51.73834 eV 3 --> E L_3 + e(111 -113) = 52.12798 eV 3 --> A_2 L_2 + e(111 -113) = 52.12798 eV 3 --> E L_3 + e(114 -114) = 59.43236 eV 1 --> A_1 L_1 + e(115 -117) = 59.43672 eV 3 --> A_1 L_1 + e(115 -117) = 59.43672 eV 3 --> E L_3 + e(118 -118) = 60.70492 eV 1 --> A_1 L_1 + e(119 -120) = 60.70885 eV 2 --> E L_3 + e(121 -123) = 61.91994 eV 3 --> A_1 L_1 + e(121 -123) = 61.91994 eV 3 --> E L_3 + e(124 -126) = 62.17531 eV 3 --> A_2 L_2 + e(124 -126) = 62.17531 eV 3 --> E L_3 + e(127 -129) = 62.30289 eV 3 --> A_1 L_1 + e(127 -129) = 62.30289 eV 3 --> E L_3 + e(130 -132) = 62.57661 eV 3 --> A_1 L_1 + e(130 -132) = 62.57661 eV 3 --> E L_3 + e(133 -135) = 63.48233 eV 3 --> A_2 L_2 + e(133 -135) = 63.48233 eV 3 --> E L_3 + e(136 -138) = 63.51293 eV 3 --> A_1 L_1 + e(136 -138) = 63.51293 eV 3 --> E L_3 + e(139 -141) = 66.51755 eV 3 --> A_1 L_1 + e(139 -141) = 66.51755 eV 3 --> E L_3 + e(142 -144) = 66.72186 eV 3 --> A_1 L_1 + e(142 -144) = 66.72186 eV 3 --> E L_3 + e(145 -146) = 66.74591 eV 2 --> E L_3 + e(147 -149) = 66.78065 eV 3 --> A_2 L_2 + e(147 -149) = 66.78065 eV 3 --> E L_3 + e(150 -152) = 66.80999 eV 3 --> A_1 L_1 + e(150 -152) = 66.80999 eV 3 --> E L_3 + e(153 -155) = 69.87724 eV 3 --> A_1 L_1 + e(153 -155) = 69.87724 eV 3 --> E L_3 + e(156 -156) = 69.87936 eV 1 --> A_1 L_1 + e(157 -159) = 70.62391 eV 3 --> A_1 L_1 + e(157 -159) = 70.62391 eV 3 --> E L_3 + e(160 -160) = 70.63914 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.01667, 0.01667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.10601 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.41154 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.33902 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.33902 eV 3 --> E L_3 + e( 6 - 8) = 0.00641 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.00641 eV 3 --> E L_3 + e( 9 - 9) = 0.08043 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.33969 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.33969 eV 3 --> E L_3 + e( 13 - 15) = 0.87412 eV 3 --> A_1 L_1 + e( 13 - 15) = 0.87412 eV 3 --> E L_3 + e( 16 - 18) = 7.04941 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.04941 eV 3 --> E L_3 + e( 19 - 21) = 7.08139 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.08139 eV 3 --> E L_3 + e( 22 - 24) = 10.55675 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.55675 eV 3 --> E L_3 + e( 25 - 27) = 10.56933 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.56933 eV 3 --> E L_3 + e( 28 - 29) = 10.58943 eV 2 --> E L_3 + e( 30 - 30) = 13.33635 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.37924 eV 2 --> E L_3 + e( 33 - 35) = 18.13788 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.13788 eV 3 --> E L_3 + e( 36 - 38) = 18.30817 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.30817 eV 3 --> E L_3 + e( 39 - 40) = 19.03797 eV 2 --> E L_3 + e( 41 - 41) = 19.05574 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.89400 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.89400 eV 3 --> E L_3 + e( 45 - 46) = 21.90542 eV 2 --> E L_3 + e( 47 - 49) = 21.93077 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.93077 eV 3 --> E L_3 + e( 50 - 50) = 22.26807 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.29270 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.29270 eV 3 --> E L_3 + e( 54 - 54) = 26.70903 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.11199 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11351 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11351 eV 3 --> E L_3 + e( 59 - 61) = 30.21261 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.21261 eV 3 --> E L_3 + e( 62 - 64) = 30.21803 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.21803 eV 3 --> E L_3 + e( 65 - 65) = 32.68240 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.26743 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.26743 eV 3 --> E L_3 + e( 69 - 69) = 35.28935 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.57832 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.57832 eV 3 --> E L_3 + e( 73 - 75) = 36.68811 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.68811 eV 3 --> E L_3 + e( 76 - 78) = 37.58058 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58058 eV 3 --> E L_3 + e( 79 - 79) = 37.60238 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.38490 eV 2 --> E L_3 + e( 82 - 84) = 39.41886 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.41886 eV 3 --> E L_3 + e( 85 - 87) = 39.44051 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.44051 eV 3 --> E L_3 + e( 88 - 89) = 39.90791 eV 2 --> E L_3 + e( 90 - 90) = 40.95701 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.33605 eV 2 --> E L_3 + e( 93 - 95) = 45.85851 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.85851 eV 3 --> E L_3 + e( 96 - 98) = 45.95958 eV 3 --> A_1 L_1 + e( 96 - 98) = 45.95958 eV 3 --> E L_3 + e( 99 -101) = 47.72318 eV 3 --> A_2 L_2 + e( 99 -101) = 47.72318 eV 3 --> E L_3 + e(102 -103) = 47.78658 eV 2 --> E L_3 + e(104 -106) = 47.80669 eV 3 --> A_1 L_1 + e(104 -106) = 47.80669 eV 3 --> E L_3 + e(107 -107) = 48.24737 eV 1 --> A_1 L_1 + e(108 -110) = 51.58006 eV 3 --> A_2 L_2 + e(108 -110) = 51.58006 eV 3 --> E L_3 + e(111 -113) = 52.35975 eV 3 --> A_2 L_2 + e(111 -113) = 52.35975 eV 3 --> E L_3 + e(114 -114) = 59.40011 eV 1 --> A_1 L_1 + e(115 -117) = 59.41650 eV 3 --> A_1 L_1 + e(115 -117) = 59.41650 eV 3 --> E L_3 + e(118 -118) = 60.68130 eV 1 --> A_1 L_1 + e(119 -120) = 60.69688 eV 2 --> E L_3 + e(121 -123) = 61.45771 eV 3 --> A_1 L_1 + e(121 -123) = 61.45771 eV 3 --> E L_3 + e(124 -126) = 61.99601 eV 3 --> A_2 L_2 + e(124 -126) = 61.99601 eV 3 --> E L_3 + e(127 -129) = 62.29891 eV 3 --> A_1 L_1 + e(127 -129) = 62.29891 eV 3 --> E L_3 + e(130 -132) = 62.69599 eV 3 --> A_1 L_1 + e(130 -132) = 62.69599 eV 3 --> E L_3 + e(133 -135) = 63.69205 eV 3 --> A_2 L_2 + e(133 -135) = 63.69205 eV 3 --> E L_3 + e(136 -138) = 63.78822 eV 3 --> A_1 L_1 + e(136 -138) = 63.78822 eV 3 --> E L_3 + e(139 -141) = 66.47852 eV 3 --> A_1 L_1 + e(139 -141) = 66.47852 eV 3 --> E L_3 + e(142 -143) = 66.55380 eV 2 --> E L_3 + e(144 -146) = 66.68510 eV 3 --> A_2 L_2 + e(144 -146) = 66.68510 eV 3 --> E L_3 + e(147 -149) = 66.79998 eV 3 --> A_1 L_1 + e(147 -149) = 66.79998 eV 3 --> E L_3 + e(150 -152) = 66.86765 eV 3 --> A_1 L_1 + e(150 -152) = 66.86765 eV 3 --> E L_3 + e(153 -155) = 69.87164 eV 3 --> A_1 L_1 + e(153 -155) = 69.87164 eV 3 --> E L_3 + e(156 -156) = 69.87904 eV 1 --> A_1 L_1 + e(157 -159) = 70.64496 eV 3 --> A_1 L_1 + e(157 -159) = 70.64496 eV 3 --> E L_3 + e(160 -160) = 70.69879 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.02500, 0.02500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.09638 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.49911 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34207 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34207 eV 3 --> E L_3 + e( 6 - 8) = 0.02731 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.02731 eV 3 --> E L_3 + e( 9 - 9) = 0.18384 eV 1 --> A_1 L_1 + e( 10 - 12) = 0.21210 eV 3 --> A_1 L_1 + e( 10 - 12) = 0.21210 eV 3 --> E L_3 + e( 13 - 15) = 1.01294 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.01294 eV 3 --> E L_3 + e( 16 - 18) = 7.01854 eV 3 --> A_1 L_1 + e( 16 - 18) = 7.01854 eV 3 --> E L_3 + e( 19 - 21) = 7.08989 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.08989 eV 3 --> E L_3 + e( 22 - 24) = 10.52240 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.52240 eV 3 --> E L_3 + e( 25 - 27) = 10.55109 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.55109 eV 3 --> E L_3 + e( 28 - 29) = 10.59558 eV 2 --> E L_3 + e( 30 - 30) = 13.26618 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.36160 eV 2 --> E L_3 + e( 33 - 35) = 18.12310 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.12310 eV 3 --> E L_3 + e( 36 - 38) = 18.38349 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.38349 eV 3 --> E L_3 + e( 39 - 40) = 19.06094 eV 2 --> E L_3 + e( 41 - 41) = 19.09990 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.87791 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.87791 eV 3 --> E L_3 + e( 45 - 46) = 21.90448 eV 2 --> E L_3 + e( 47 - 49) = 21.96542 eV 3 --> A_2 L_2 + e( 47 - 49) = 21.96542 eV 3 --> E L_3 + e( 50 - 50) = 22.26489 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.32347 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.32347 eV 3 --> E L_3 + e( 54 - 54) = 26.71745 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.10751 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11377 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11377 eV 3 --> E L_3 + e( 59 - 61) = 30.18589 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.18589 eV 3 --> E L_3 + e( 62 - 64) = 30.19880 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.19880 eV 3 --> E L_3 + e( 65 - 65) = 32.69971 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.23076 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.23076 eV 3 --> E L_3 + e( 69 - 69) = 35.25970 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.52457 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.52457 eV 3 --> E L_3 + e( 73 - 75) = 36.70402 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.70402 eV 3 --> E L_3 + e( 76 - 78) = 37.58897 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58897 eV 3 --> E L_3 + e( 79 - 79) = 37.63503 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.32221 eV 2 --> E L_3 + e( 82 - 84) = 39.40147 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.40147 eV 3 --> E L_3 + e( 85 - 87) = 39.45031 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.45031 eV 3 --> E L_3 + e( 88 - 89) = 39.66140 eV 2 --> E L_3 + e( 90 - 90) = 40.91363 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.62127 eV 2 --> E L_3 + e( 93 - 95) = 45.77809 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.77809 eV 3 --> E L_3 + e( 96 - 98) = 46.00255 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.00255 eV 3 --> E L_3 + e( 99 -101) = 47.73700 eV 3 --> A_2 L_2 + e( 99 -101) = 47.73700 eV 3 --> E L_3 + e(102 -103) = 47.87801 eV 2 --> E L_3 + e(104 -106) = 47.92271 eV 3 --> A_1 L_1 + e(104 -106) = 47.92271 eV 3 --> E L_3 + e(107 -107) = 48.33019 eV 1 --> A_1 L_1 + e(108 -110) = 51.44467 eV 3 --> A_2 L_2 + e(108 -110) = 51.44467 eV 3 --> E L_3 + e(111 -113) = 52.61531 eV 3 --> A_2 L_2 + e(111 -113) = 52.61531 eV 3 --> E L_3 + e(114 -114) = 59.34578 eV 1 --> A_1 L_1 + e(115 -117) = 59.38272 eV 3 --> A_1 L_1 + e(115 -117) = 59.38272 eV 3 --> E L_3 + e(118 -118) = 60.64225 eV 1 --> A_1 L_1 + e(119 -120) = 60.67686 eV 2 --> E L_3 + e(121 -123) = 60.96276 eV 3 --> A_1 L_1 + e(121 -123) = 60.96276 eV 3 --> E L_3 + e(124 -126) = 61.77239 eV 3 --> A_2 L_2 + e(124 -126) = 61.77239 eV 3 --> E L_3 + e(127 -129) = 62.29292 eV 3 --> A_1 L_1 + e(127 -129) = 62.29292 eV 3 --> E L_3 + e(130 -132) = 62.75270 eV 3 --> A_1 L_1 + e(130 -132) = 62.75270 eV 3 --> E L_3 + e(133 -135) = 63.96658 eV 3 --> A_2 L_2 + e(133 -135) = 63.96658 eV 3 --> E L_3 + e(136 -138) = 64.09380 eV 3 --> A_1 L_1 + e(136 -138) = 64.09380 eV 3 --> E L_3 + e(139 -140) = 66.26029 eV 2 --> E L_3 + e(141 -143) = 66.50463 eV 3 --> A_1 L_1 + e(141 -143) = 66.50463 eV 3 --> E L_3 + e(144 -146) = 66.53520 eV 3 --> A_2 L_2 + e(144 -146) = 66.53520 eV 3 --> E L_3 + e(147 -149) = 66.78265 eV 3 --> A_1 L_1 + e(147 -149) = 66.78265 eV 3 --> E L_3 + e(150 -152) = 67.03895 eV 3 --> A_1 L_1 + e(150 -152) = 67.03895 eV 3 --> E L_3 + e(153 -155) = 69.86138 eV 3 --> A_1 L_1 + e(153 -155) = 69.86138 eV 3 --> E L_3 + e(156 -156) = 69.86953 eV 1 --> A_1 L_1 + e(157 -159) = 70.67536 eV 3 --> A_1 L_1 + e(157 -159) = 70.67536 eV 3 --> E L_3 + e(160 -160) = 70.78876 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.03333, 0.03333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.08290 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.61128 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34634 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34634 eV 3 --> E L_3 + e( 6 - 8) = 0.05565 eV 3 --> A_1 L_1 + e( 6 - 8) = 0.05565 eV 3 --> E L_3 + e( 9 - 11) = 0.08713 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.08713 eV 3 --> E L_3 + e( 12 - 12) = 0.31819 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.15361 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.15361 eV 3 --> E L_3 + e( 16 - 18) = 6.97617 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.97617 eV 3 --> E L_3 + e( 19 - 21) = 7.10184 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.10184 eV 3 --> E L_3 + e( 22 - 24) = 10.47457 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.47457 eV 3 --> E L_3 + e( 25 - 27) = 10.52536 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.52536 eV 3 --> E L_3 + e( 28 - 29) = 10.60418 eV 2 --> E L_3 + e( 30 - 30) = 13.17012 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.33722 eV 2 --> E L_3 + e( 33 - 35) = 18.11681 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.11681 eV 3 --> E L_3 + e( 36 - 38) = 18.47483 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.47483 eV 3 --> E L_3 + e( 39 - 40) = 19.09273 eV 2 --> E L_3 + e( 41 - 41) = 19.15960 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.85206 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.85206 eV 3 --> E L_3 + e( 45 - 46) = 21.90312 eV 2 --> E L_3 + e( 47 - 49) = 22.01128 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.01128 eV 3 --> E L_3 + e( 50 - 50) = 22.26045 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.36831 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.36831 eV 3 --> E L_3 + e( 54 - 54) = 26.72923 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.10117 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.11235 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.11235 eV 3 --> E L_3 + e( 59 - 61) = 30.14871 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.14871 eV 3 --> E L_3 + e( 62 - 64) = 30.17246 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.17246 eV 3 --> E L_3 + e( 65 - 65) = 32.72373 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.17506 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.17506 eV 3 --> E L_3 + e( 69 - 69) = 35.22014 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.46419 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.46419 eV 3 --> E L_3 + e( 73 - 75) = 36.71747 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.71747 eV 3 --> E L_3 + e( 76 - 78) = 37.59768 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.59768 eV 3 --> E L_3 + e( 79 - 79) = 37.67890 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.23713 eV 2 --> E L_3 + e( 82 - 84) = 39.38203 eV 3 --> A_1 L_1 + e( 82 - 84) = 39.38203 eV 3 --> E L_3 + e( 85 - 86) = 39.40770 eV 2 --> E L_3 + e( 87 - 89) = 39.46130 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.46130 eV 3 --> E L_3 + e( 90 - 90) = 40.85482 eV 1 --> A_1 L_1 + e( 91 - 92) = 41.92921 eV 2 --> E L_3 + e( 93 - 95) = 45.66960 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.66960 eV 3 --> E L_3 + e( 96 - 98) = 46.06159 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.06159 eV 3 --> E L_3 + e( 99 -101) = 47.75629 eV 3 --> A_2 L_2 + e( 99 -101) = 47.75629 eV 3 --> E L_3 + e(102 -103) = 48.00334 eV 2 --> E L_3 + e(104 -106) = 48.08112 eV 3 --> A_1 L_1 + e(104 -106) = 48.08112 eV 3 --> E L_3 + e(107 -107) = 48.44430 eV 1 --> A_1 L_1 + e(108 -110) = 51.33031 eV 3 --> A_2 L_2 + e(108 -110) = 51.33031 eV 3 --> E L_3 + e(111 -113) = 52.89332 eV 3 --> A_2 L_2 + e(111 -113) = 52.89332 eV 3 --> E L_3 + e(114 -114) = 59.27190 eV 1 --> A_1 L_1 + e(115 -117) = 59.33558 eV 3 --> A_1 L_1 + e(115 -117) = 59.33558 eV 3 --> E L_3 + e(118 -120) = 60.45500 eV 3 --> A_1 L_1 + e(118 -120) = 60.45500 eV 3 --> E L_3 + e(121 -121) = 60.58821 eV 1 --> A_1 L_1 + e(122 -123) = 60.64867 eV 2 --> E L_3 + e(124 -126) = 61.53515 eV 3 --> A_2 L_2 + e(124 -126) = 61.53515 eV 3 --> E L_3 + e(127 -129) = 62.28423 eV 3 --> A_1 L_1 + e(127 -129) = 62.28423 eV 3 --> E L_3 + e(130 -132) = 62.78884 eV 3 --> A_1 L_1 + e(130 -132) = 62.78884 eV 3 --> E L_3 + e(133 -135) = 64.27551 eV 3 --> A_2 L_2 + e(133 -135) = 64.27551 eV 3 --> E L_3 + e(136 -138) = 64.34657 eV 3 --> A_1 L_1 + e(136 -138) = 64.34657 eV 3 --> E L_3 + e(139 -140) = 65.89245 eV 2 --> E L_3 + e(141 -143) = 66.34053 eV 3 --> A_2 L_2 + e(141 -143) = 66.34053 eV 3 --> E L_3 + e(144 -146) = 66.61369 eV 3 --> A_1 L_1 + e(144 -146) = 66.61369 eV 3 --> E L_3 + e(147 -149) = 66.75819 eV 3 --> A_1 L_1 + e(147 -149) = 66.75819 eV 3 --> E L_3 + e(150 -152) = 67.24022 eV 3 --> A_1 L_1 + e(150 -152) = 67.24022 eV 3 --> E L_3 + e(153 -153) = 69.84048 eV 1 --> A_1 L_1 + e(154 -156) = 69.84504 eV 3 --> A_1 L_1 + e(154 -156) = 69.84504 eV 3 --> E L_3 + e(157 -159) = 70.71554 eV 3 --> A_1 L_1 + e(157 -159) = 70.71554 eV 3 --> E L_3 + e(160 -160) = 70.88638 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.04167, 0.04167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.06558 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.74159 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35134 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35134 eV 3 --> E L_3 + e( 6 - 8) = -0.03518 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.03518 eV 3 --> E L_3 + e( 9 - 11) = 0.09264 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.09264 eV 3 --> E L_3 + e( 12 - 12) = 0.47705 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.29540 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.29540 eV 3 --> E L_3 + e( 16 - 18) = 6.92185 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.92185 eV 3 --> E L_3 + e( 19 - 21) = 7.11715 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.11715 eV 3 --> E L_3 + e( 22 - 24) = 10.41396 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.41396 eV 3 --> E L_3 + e( 25 - 27) = 10.49272 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.49272 eV 3 --> E L_3 + e( 28 - 29) = 10.61523 eV 2 --> E L_3 + e( 30 - 30) = 13.05395 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.30648 eV 2 --> E L_3 + e( 33 - 35) = 18.11748 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.11748 eV 3 --> E L_3 + e( 36 - 38) = 18.58106 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.58106 eV 3 --> E L_3 + e( 39 - 40) = 19.13296 eV 2 --> E L_3 + e( 41 - 41) = 19.23333 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.81753 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.81753 eV 3 --> E L_3 + e( 45 - 46) = 21.90127 eV 2 --> E L_3 + e( 47 - 49) = 22.07046 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.07046 eV 3 --> E L_3 + e( 50 - 50) = 22.25475 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.42837 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.42837 eV 3 --> E L_3 + e( 54 - 54) = 26.74443 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.09287 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.10954 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.10954 eV 3 --> E L_3 + e( 59 - 61) = 30.10076 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.10076 eV 3 --> E L_3 + e( 62 - 64) = 30.13760 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.13760 eV 3 --> E L_3 + e( 65 - 65) = 32.75425 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.10938 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.10938 eV 3 --> E L_3 + e( 69 - 69) = 35.17230 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.38827 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.38827 eV 3 --> E L_3 + e( 73 - 75) = 36.72596 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.72596 eV 3 --> E L_3 + e( 76 - 78) = 37.60609 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60609 eV 3 --> E L_3 + e( 79 - 79) = 37.73229 eV 1 --> A_1 L_1 + e( 80 - 81) = 39.13200 eV 2 --> E L_3 + e( 82 - 83) = 39.15537 eV 2 --> E L_3 + e( 84 - 86) = 39.36788 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.36788 eV 3 --> E L_3 + e( 87 - 89) = 39.47609 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.47609 eV 3 --> E L_3 + e( 90 - 90) = 40.78316 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.25139 eV 2 --> E L_3 + e( 93 - 95) = 45.53646 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.53646 eV 3 --> E L_3 + e( 96 - 98) = 46.13348 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.13348 eV 3 --> E L_3 + e( 99 -101) = 47.78105 eV 3 --> A_2 L_2 + e( 99 -101) = 47.78105 eV 3 --> E L_3 + e(102 -103) = 48.16022 eV 2 --> E L_3 + e(104 -106) = 48.27865 eV 3 --> A_1 L_1 + e(104 -106) = 48.27865 eV 3 --> E L_3 + e(107 -107) = 48.58808 eV 1 --> A_1 L_1 + e(108 -110) = 51.23472 eV 3 --> A_2 L_2 + e(108 -110) = 51.23472 eV 3 --> E L_3 + e(111 -113) = 53.19208 eV 3 --> A_2 L_2 + e(111 -113) = 53.19208 eV 3 --> E L_3 + e(114 -114) = 59.18043 eV 1 --> A_1 L_1 + e(115 -117) = 59.27576 eV 3 --> A_1 L_1 + e(115 -117) = 59.27576 eV 3 --> E L_3 + e(118 -120) = 59.94365 eV 3 --> A_1 L_1 + e(118 -120) = 59.94365 eV 3 --> E L_3 + e(121 -121) = 60.51980 eV 1 --> A_1 L_1 + e(122 -123) = 60.61215 eV 2 --> E L_3 + e(124 -126) = 61.29768 eV 3 --> A_2 L_2 + e(124 -126) = 61.29768 eV 3 --> E L_3 + e(127 -129) = 62.27152 eV 3 --> A_1 L_1 + e(127 -129) = 62.27152 eV 3 --> E L_3 + e(130 -132) = 62.81864 eV 3 --> A_1 L_1 + e(130 -132) = 62.81864 eV 3 --> E L_3 + e(133 -135) = 64.51144 eV 3 --> A_1 L_1 + e(133 -135) = 64.51144 eV 3 --> E L_3 + e(136 -138) = 64.60570 eV 3 --> A_2 L_2 + e(136 -138) = 64.60570 eV 3 --> E L_3 + e(139 -140) = 65.47208 eV 2 --> E L_3 + e(141 -143) = 66.11198 eV 3 --> A_2 L_2 + e(141 -143) = 66.11198 eV 3 --> E L_3 + e(144 -146) = 66.72734 eV 3 --> A_1 L_1 + e(144 -146) = 66.72734 eV 3 --> E L_3 + e(147 -149) = 66.80407 eV 3 --> A_1 L_1 + e(147 -149) = 66.80407 eV 3 --> E L_3 + e(150 -152) = 67.48329 eV 3 --> A_1 L_1 + e(150 -152) = 67.48329 eV 3 --> E L_3 + e(153 -153) = 69.77644 eV 1 --> A_1 L_1 + e(154 -156) = 69.82167 eV 3 --> A_1 L_1 + e(154 -156) = 69.82167 eV 3 --> E L_3 + e(157 -159) = 70.76808 eV 3 --> A_1 L_1 + e(157 -159) = 70.76808 eV 3 --> E L_3 + e(160 -160) = 70.98005 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.05000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.04440 eV 1 --> A_1 L_1 + e( 2 - 2) = -2.88477 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35689 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35689 eV 3 --> E L_3 + e( 6 - 8) = -0.15470 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.15470 eV 3 --> E L_3 + e( 9 - 11) = 0.13650 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.13650 eV 3 --> E L_3 + e( 12 - 12) = 0.65509 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.43875 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.43875 eV 3 --> E L_3 + e( 16 - 18) = 6.85811 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.85811 eV 3 --> E L_3 + e( 19 - 21) = 7.13585 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.13585 eV 3 --> E L_3 + e( 22 - 24) = 10.34077 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.34077 eV 3 --> E L_3 + e( 25 - 27) = 10.45354 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.45354 eV 3 --> E L_3 + e( 28 - 29) = 10.62873 eV 2 --> E L_3 + e( 30 - 30) = 12.91186 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.26959 eV 2 --> E L_3 + e( 33 - 35) = 18.12514 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.12514 eV 3 --> E L_3 + e( 36 - 38) = 18.70316 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.70316 eV 3 --> E L_3 + e( 39 - 40) = 19.18120 eV 2 --> E L_3 + e( 41 - 41) = 19.31847 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.77262 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.77262 eV 3 --> E L_3 + e( 45 - 46) = 21.89884 eV 2 --> E L_3 + e( 47 - 49) = 22.14239 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.14239 eV 3 --> E L_3 + e( 50 - 50) = 22.24776 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.50301 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.50301 eV 3 --> E L_3 + e( 54 - 54) = 26.76290 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.08254 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.10302 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.10302 eV 3 --> E L_3 + e( 59 - 61) = 30.04265 eV 3 --> A_2 L_2 + e( 59 - 61) = 30.04265 eV 3 --> E L_3 + e( 62 - 64) = 30.09487 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.09487 eV 3 --> E L_3 + e( 65 - 65) = 32.79100 eV 1 --> A_1 L_1 + e( 66 - 68) = 35.02632 eV 3 --> A_1 L_1 + e( 66 - 68) = 35.02632 eV 3 --> E L_3 + e( 69 - 69) = 35.11794 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.30231 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.30231 eV 3 --> E L_3 + e( 73 - 75) = 36.73564 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.73564 eV 3 --> E L_3 + e( 76 - 78) = 37.61069 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.61069 eV 3 --> E L_3 + e( 79 - 79) = 37.79335 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.90790 eV 2 --> E L_3 + e( 82 - 83) = 39.00946 eV 2 --> E L_3 + e( 84 - 86) = 39.36236 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.36236 eV 3 --> E L_3 + e( 87 - 89) = 39.49477 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.49477 eV 3 --> E L_3 + e( 90 - 90) = 40.69874 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.58433 eV 2 --> E L_3 + e( 93 - 95) = 45.38246 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.38246 eV 3 --> E L_3 + e( 96 - 98) = 46.21871 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.21871 eV 3 --> E L_3 + e( 99 -101) = 47.81120 eV 3 --> A_2 L_2 + e( 99 -101) = 47.81120 eV 3 --> E L_3 + e(102 -103) = 48.34600 eV 2 --> E L_3 + e(104 -106) = 48.51149 eV 3 --> A_1 L_1 + e(104 -106) = 48.51149 eV 3 --> E L_3 + e(107 -107) = 48.75968 eV 1 --> A_1 L_1 + e(108 -110) = 51.15538 eV 3 --> A_2 L_2 + e(108 -110) = 51.15538 eV 3 --> E L_3 + e(111 -113) = 53.50963 eV 3 --> A_2 L_2 + e(111 -113) = 53.50963 eV 3 --> E L_3 + e(114 -114) = 59.07369 eV 1 --> A_1 L_1 + e(115 -117) = 59.20339 eV 3 --> A_1 L_1 + e(115 -117) = 59.20339 eV 3 --> E L_3 + e(118 -120) = 59.43452 eV 3 --> A_1 L_1 + e(118 -120) = 59.43452 eV 3 --> E L_3 + e(121 -121) = 60.43778 eV 1 --> A_1 L_1 + e(122 -123) = 60.56708 eV 2 --> E L_3 + e(124 -126) = 61.06652 eV 3 --> A_2 L_2 + e(124 -126) = 61.06652 eV 3 --> E L_3 + e(127 -129) = 62.25548 eV 3 --> A_1 L_1 + e(127 -129) = 62.25548 eV 3 --> E L_3 + e(130 -132) = 62.84719 eV 3 --> A_1 L_1 + e(130 -132) = 62.84719 eV 3 --> E L_3 + e(133 -135) = 64.59303 eV 3 --> A_1 L_1 + e(133 -135) = 64.59303 eV 3 --> E L_3 + e(136 -138) = 64.95124 eV 3 --> A_2 L_2 + e(136 -138) = 64.95124 eV 3 --> E L_3 + e(139 -140) = 65.01506 eV 2 --> E L_3 + e(141 -143) = 65.85798 eV 3 --> A_2 L_2 + e(141 -143) = 65.85798 eV 3 --> E L_3 + e(144 -146) = 66.68995 eV 3 --> A_1 L_1 + e(144 -146) = 66.68995 eV 3 --> E L_3 + e(147 -149) = 67.04334 eV 3 --> A_1 L_1 + e(147 -149) = 67.04334 eV 3 --> E L_3 + e(150 -152) = 67.78777 eV 3 --> A_1 L_1 + e(150 -152) = 67.78777 eV 3 --> E L_3 + e(153 -153) = 69.65980 eV 1 --> A_1 L_1 + e(154 -156) = 69.78910 eV 3 --> A_1 L_1 + e(154 -156) = 69.78910 eV 3 --> E L_3 + e(157 -159) = 70.82822 eV 3 --> A_1 L_1 + e(157 -159) = 70.82822 eV 3 --> E L_3 + e(160 -160) = 71.05652 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.05833, 0.05833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.01939 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.03675 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.36303 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.36303 eV 3 --> E L_3 + e( 6 - 8) = -0.27138 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.27138 eV 3 --> E L_3 + e( 9 - 11) = 0.18720 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.18720 eV 3 --> E L_3 + e( 12 - 12) = 0.84826 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.58303 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.58303 eV 3 --> E L_3 + e( 16 - 18) = 6.78516 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.78516 eV 3 --> E L_3 + e( 19 - 21) = 7.15792 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.15792 eV 3 --> E L_3 + e( 22 - 24) = 10.25572 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.25572 eV 3 --> E L_3 + e( 25 - 27) = 10.40778 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.40778 eV 3 --> E L_3 + e( 28 - 29) = 10.64468 eV 2 --> E L_3 + e( 30 - 30) = 12.75405 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.22907 eV 2 --> E L_3 + e( 33 - 35) = 18.13866 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.13866 eV 3 --> E L_3 + e( 36 - 38) = 18.84105 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.84105 eV 3 --> E L_3 + e( 39 - 40) = 19.23702 eV 2 --> E L_3 + e( 41 - 41) = 19.41376 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.71874 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.71874 eV 3 --> E L_3 + e( 45 - 46) = 21.89573 eV 2 --> E L_3 + e( 47 - 49) = 22.22529 eV 3 --> A_2 L_2 + e( 47 - 49) = 22.22529 eV 3 --> E L_3 + e( 50 - 50) = 22.23948 eV 1 --> A_1 L_1 + e( 51 - 53) = 22.59186 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.59186 eV 3 --> E L_3 + e( 54 - 54) = 26.78484 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.07005 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.09155 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.09155 eV 3 --> E L_3 + e( 59 - 61) = 29.97431 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.97431 eV 3 --> E L_3 + e( 62 - 64) = 30.04416 eV 3 --> A_1 L_1 + e( 62 - 64) = 30.04416 eV 3 --> E L_3 + e( 65 - 65) = 32.83364 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.92851 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.92851 eV 3 --> E L_3 + e( 69 - 69) = 35.05876 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.20680 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.20680 eV 3 --> E L_3 + e( 73 - 75) = 36.74459 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.74459 eV 3 --> E L_3 + e( 76 - 78) = 37.60991 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60991 eV 3 --> E L_3 + e( 79 - 79) = 37.86028 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.66709 eV 2 --> E L_3 + e( 82 - 83) = 38.87226 eV 2 --> E L_3 + e( 84 - 86) = 39.37199 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.37199 eV 3 --> E L_3 + e( 87 - 89) = 39.51543 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.51543 eV 3 --> E L_3 + e( 90 - 90) = 40.60562 eV 1 --> A_1 L_1 + e( 91 - 92) = 42.92694 eV 2 --> E L_3 + e( 93 - 95) = 45.21139 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.21139 eV 3 --> E L_3 + e( 96 - 98) = 46.31414 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.31414 eV 3 --> E L_3 + e( 99 -101) = 47.84665 eV 3 --> A_2 L_2 + e( 99 -101) = 47.84665 eV 3 --> E L_3 + e(102 -103) = 48.55792 eV 2 --> E L_3 + e(104 -106) = 48.77566 eV 3 --> A_1 L_1 + e(104 -106) = 48.77566 eV 3 --> E L_3 + e(107 -107) = 48.95720 eV 1 --> A_1 L_1 + e(108 -110) = 51.08973 eV 3 --> A_2 L_2 + e(108 -110) = 51.08973 eV 3 --> E L_3 + e(111 -113) = 53.84387 eV 3 --> A_2 L_2 + e(111 -113) = 53.84387 eV 3 --> E L_3 + e(114 -116) = 58.93151 eV 3 --> A_1 L_1 + e(114 -116) = 58.93151 eV 3 --> E L_3 + e(117 -117) = 58.95418 eV 1 --> A_1 L_1 + e(118 -120) = 59.11872 eV 3 --> A_1 L_1 + e(118 -120) = 59.11872 eV 3 --> E L_3 + e(121 -121) = 60.34308 eV 1 --> A_1 L_1 + e(122 -123) = 60.51323 eV 2 --> E L_3 + e(124 -126) = 60.84544 eV 3 --> A_2 L_2 + e(124 -126) = 60.84544 eV 3 --> E L_3 + e(127 -129) = 62.23412 eV 3 --> A_1 L_1 + e(127 -129) = 62.23412 eV 3 --> E L_3 + e(130 -132) = 62.87607 eV 3 --> A_1 L_1 + e(130 -132) = 62.87607 eV 3 --> E L_3 + e(133 -134) = 64.53247 eV 2 --> E L_3 + e(135 -137) = 64.61556 eV 3 --> A_1 L_1 + e(135 -137) = 64.61556 eV 3 --> E L_3 + e(138 -140) = 65.30897 eV 3 --> A_2 L_2 + e(138 -140) = 65.30897 eV 3 --> E L_3 + e(141 -143) = 65.58550 eV 3 --> A_2 L_2 + e(141 -143) = 65.58550 eV 3 --> E L_3 + e(144 -146) = 66.64651 eV 3 --> A_1 L_1 + e(144 -146) = 66.64651 eV 3 --> E L_3 + e(147 -149) = 67.28915 eV 3 --> A_1 L_1 + e(147 -149) = 67.28915 eV 3 --> E L_3 + e(150 -152) = 68.16677 eV 3 --> A_1 L_1 + e(150 -152) = 68.16677 eV 3 --> E L_3 + e(153 -153) = 69.47504 eV 1 --> A_1 L_1 + e(154 -156) = 69.74566 eV 3 --> A_1 L_1 + e(154 -156) = 69.74566 eV 3 --> E L_3 + e(157 -159) = 70.89595 eV 3 --> A_1 L_1 + e(157 -159) = 70.89595 eV 3 --> E L_3 + e(160 -160) = 71.09965 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.06667, 0.06667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.99053 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.19432 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.36928 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.36928 eV 3 --> E L_3 + e( 6 - 8) = -0.38518 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.38518 eV 3 --> E L_3 + e( 9 - 11) = 0.24472 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.24472 eV 3 --> E L_3 + e( 12 - 12) = 1.05352 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.72753 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.72753 eV 3 --> E L_3 + e( 16 - 18) = 6.70408 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.70408 eV 3 --> E L_3 + e( 19 - 21) = 7.18249 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.18249 eV 3 --> E L_3 + e( 22 - 24) = 10.15858 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.15858 eV 3 --> E L_3 + e( 25 - 27) = 10.35599 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.35599 eV 3 --> E L_3 + e( 28 - 29) = 10.66331 eV 2 --> E L_3 + e( 30 - 30) = 12.57461 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.18124 eV 2 --> E L_3 + e( 33 - 35) = 18.15727 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.15727 eV 3 --> E L_3 + e( 36 - 38) = 18.99431 eV 3 --> A_1 L_1 + e( 36 - 38) = 18.99431 eV 3 --> E L_3 + e( 39 - 40) = 19.29971 eV 2 --> E L_3 + e( 41 - 41) = 19.51608 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.65652 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.65652 eV 3 --> E L_3 + e( 45 - 46) = 21.89349 eV 2 --> E L_3 + e( 47 - 47) = 22.22989 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.31977 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.31977 eV 3 --> E L_3 + e( 51 - 53) = 22.69395 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.69395 eV 3 --> E L_3 + e( 54 - 54) = 26.80998 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.05531 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.07354 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.07354 eV 3 --> E L_3 + e( 59 - 61) = 29.89591 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.89591 eV 3 --> E L_3 + e( 62 - 64) = 29.98523 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.98523 eV 3 --> E L_3 + e( 65 - 65) = 32.88177 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.81948 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.81948 eV 3 --> E L_3 + e( 69 - 69) = 34.99657 eV 1 --> A_1 L_1 + e( 70 - 72) = 36.10071 eV 3 --> A_1 L_1 + e( 70 - 72) = 36.10071 eV 3 --> E L_3 + e( 73 - 75) = 36.75273 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.75273 eV 3 --> E L_3 + e( 76 - 78) = 37.60252 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.60252 eV 3 --> E L_3 + e( 79 - 79) = 37.93136 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.43377 eV 2 --> E L_3 + e( 82 - 83) = 38.72459 eV 2 --> E L_3 + e( 84 - 86) = 39.40102 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.40102 eV 3 --> E L_3 + e( 87 - 89) = 39.53940 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.53940 eV 3 --> E L_3 + e( 90 - 90) = 40.50364 eV 1 --> A_1 L_1 + e( 91 - 92) = 43.27724 eV 2 --> E L_3 + e( 93 - 95) = 45.02603 eV 3 --> A_2 L_2 + e( 93 - 95) = 45.02603 eV 3 --> E L_3 + e( 96 - 98) = 46.41708 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.41708 eV 3 --> E L_3 + e( 99 -101) = 47.88736 eV 3 --> A_2 L_2 + e( 99 -101) = 47.88736 eV 3 --> E L_3 + e(102 -103) = 48.79391 eV 2 --> E L_3 + e(104 -106) = 49.06740 eV 3 --> A_1 L_1 + e(104 -106) = 49.06740 eV 3 --> E L_3 + e(107 -107) = 49.17866 eV 1 --> A_1 L_1 + e(108 -110) = 51.03519 eV 3 --> A_2 L_2 + e(108 -110) = 51.03519 eV 3 --> E L_3 + e(111 -113) = 54.19249 eV 3 --> A_2 L_2 + e(111 -113) = 54.19249 eV 3 --> E L_3 + e(114 -116) = 58.43771 eV 3 --> A_1 L_1 + e(114 -116) = 58.43771 eV 3 --> E L_3 + e(117 -117) = 58.82462 eV 1 --> A_1 L_1 + e(118 -120) = 59.02234 eV 3 --> A_1 L_1 + e(118 -120) = 59.02234 eV 3 --> E L_3 + e(121 -121) = 60.23666 eV 1 --> A_1 L_1 + e(122 -123) = 60.45031 eV 2 --> E L_3 + e(124 -126) = 60.63671 eV 3 --> A_2 L_2 + e(124 -126) = 60.63671 eV 3 --> E L_3 + e(127 -129) = 62.20570 eV 3 --> A_1 L_1 + e(127 -129) = 62.20570 eV 3 --> E L_3 + e(130 -132) = 62.90573 eV 3 --> A_1 L_1 + e(130 -132) = 62.90573 eV 3 --> E L_3 + e(133 -134) = 64.03218 eV 2 --> E L_3 + e(135 -137) = 64.60413 eV 3 --> A_1 L_1 + e(135 -137) = 64.60413 eV 3 --> E L_3 + e(138 -140) = 65.30012 eV 3 --> A_2 L_2 + e(138 -140) = 65.30012 eV 3 --> E L_3 + e(141 -143) = 65.67679 eV 3 --> A_2 L_2 + e(141 -143) = 65.67679 eV 3 --> E L_3 + e(144 -146) = 66.59554 eV 3 --> A_1 L_1 + e(144 -146) = 66.59554 eV 3 --> E L_3 + e(147 -149) = 67.52096 eV 3 --> A_1 L_1 + e(147 -149) = 67.52096 eV 3 --> E L_3 + e(150 -152) = 68.61292 eV 3 --> A_1 L_1 + e(150 -152) = 68.61292 eV 3 --> E L_3 + e(153 -153) = 69.21403 eV 1 --> A_1 L_1 + e(154 -156) = 69.68934 eV 3 --> A_1 L_1 + e(154 -156) = 69.68934 eV 3 --> E L_3 + e(157 -159) = 70.96858 eV 3 --> A_1 L_1 + e(157 -159) = 70.96858 eV 3 --> E L_3 + e(160 -160) = 71.10571 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.07500, 0.07500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.95784 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.35574 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37533 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37533 eV 3 --> E L_3 + e( 6 - 8) = -0.49602 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.49602 eV 3 --> E L_3 + e( 9 - 11) = 0.30883 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.30883 eV 3 --> E L_3 + e( 12 - 12) = 1.26863 eV 1 --> A_1 L_1 + e( 13 - 15) = 1.87242 eV 3 --> A_1 L_1 + e( 13 - 15) = 1.87242 eV 3 --> E L_3 + e( 16 - 18) = 6.61613 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.61613 eV 3 --> E L_3 + e( 19 - 21) = 7.21122 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.21122 eV 3 --> E L_3 + e( 22 - 24) = 10.05180 eV 3 --> A_1 L_1 + e( 22 - 24) = 10.05180 eV 3 --> E L_3 + e( 25 - 27) = 10.29857 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.29857 eV 3 --> E L_3 + e( 28 - 29) = 10.68330 eV 2 --> E L_3 + e( 30 - 30) = 12.37968 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.12869 eV 2 --> E L_3 + e( 33 - 35) = 18.18100 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.18100 eV 3 --> E L_3 + e( 36 - 38) = 19.16267 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.16267 eV 3 --> E L_3 + e( 39 - 40) = 19.36874 eV 2 --> E L_3 + e( 41 - 41) = 19.62401 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.58705 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.58705 eV 3 --> E L_3 + e( 45 - 46) = 21.88846 eV 2 --> E L_3 + e( 47 - 47) = 22.21694 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.42538 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.42538 eV 3 --> E L_3 + e( 51 - 53) = 22.80873 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.80873 eV 3 --> E L_3 + e( 54 - 54) = 26.83845 eV 1 --> A_1 L_1 + e( 55 - 55) = 29.03221 eV 1 --> A_1 L_1 + e( 56 - 58) = 29.04746 eV 3 --> A_1 L_1 + e( 56 - 58) = 29.04746 eV 3 --> E L_3 + e( 59 - 61) = 29.80763 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.80763 eV 3 --> E L_3 + e( 62 - 64) = 29.91828 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.91828 eV 3 --> E L_3 + e( 65 - 65) = 32.93495 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.70136 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.70136 eV 3 --> E L_3 + e( 69 - 69) = 34.93177 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.98948 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.98948 eV 3 --> E L_3 + e( 73 - 75) = 36.76127 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.76127 eV 3 --> E L_3 + e( 76 - 78) = 37.58803 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.58803 eV 3 --> E L_3 + e( 79 - 79) = 37.99577 eV 1 --> A_1 L_1 + e( 80 - 81) = 38.20871 eV 2 --> E L_3 + e( 82 - 83) = 38.56602 eV 2 --> E L_3 + e( 84 - 86) = 39.45275 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.45275 eV 3 --> E L_3 + e( 87 - 89) = 39.56673 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.56673 eV 3 --> E L_3 + e( 90 - 90) = 40.39594 eV 1 --> A_1 L_1 + e( 91 - 92) = 43.63518 eV 2 --> E L_3 + e( 93 - 95) = 44.83131 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.83131 eV 3 --> E L_3 + e( 96 - 98) = 46.52509 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.52509 eV 3 --> E L_3 + e( 99 -101) = 47.93323 eV 3 --> A_2 L_2 + e( 99 -101) = 47.93323 eV 3 --> E L_3 + e(102 -103) = 49.04977 eV 2 --> E L_3 + e(104 -106) = 49.38312 eV 3 --> A_1 L_1 + e(104 -106) = 49.38312 eV 3 --> E L_3 + e(107 -107) = 49.42222 eV 1 --> A_1 L_1 + e(108 -110) = 50.98950 eV 3 --> A_2 L_2 + e(108 -110) = 50.98950 eV 3 --> E L_3 + e(111 -113) = 54.55343 eV 3 --> A_2 L_2 + e(111 -113) = 54.55343 eV 3 --> E L_3 + e(114 -116) = 57.95603 eV 3 --> A_1 L_1 + e(114 -116) = 57.95603 eV 3 --> E L_3 + e(117 -117) = 58.68702 eV 1 --> A_1 L_1 + e(118 -120) = 58.91499 eV 3 --> A_1 L_1 + e(118 -120) = 58.91499 eV 3 --> E L_3 + e(121 -121) = 60.11964 eV 1 --> A_1 L_1 + e(122 -123) = 60.37799 eV 2 --> E L_3 + e(124 -126) = 60.44334 eV 3 --> A_2 L_2 + e(124 -126) = 60.44334 eV 3 --> E L_3 + e(127 -129) = 62.16850 eV 3 --> A_1 L_1 + e(127 -129) = 62.16850 eV 3 --> E L_3 + e(130 -132) = 62.93669 eV 3 --> A_1 L_1 + e(130 -132) = 62.93669 eV 3 --> E L_3 + e(133 -134) = 63.51798 eV 2 --> E L_3 + e(135 -137) = 64.57722 eV 3 --> A_1 L_1 + e(135 -137) = 64.57722 eV 3 --> E L_3 + e(138 -140) = 65.00598 eV 3 --> A_2 L_2 + e(138 -140) = 65.00598 eV 3 --> E L_3 + e(141 -143) = 66.05408 eV 3 --> A_2 L_2 + e(141 -143) = 66.05408 eV 3 --> E L_3 + e(144 -146) = 66.54082 eV 3 --> A_1 L_1 + e(144 -146) = 66.54082 eV 3 --> E L_3 + e(147 -149) = 67.73876 eV 3 --> A_1 L_1 + e(147 -149) = 67.73876 eV 3 --> E L_3 + e(150 -150) = 68.87798 eV 1 --> A_1 L_1 + e(151 -153) = 69.10752 eV 3 --> A_1 L_1 + e(151 -153) = 69.10752 eV 3 --> E L_3 + e(154 -156) = 69.61908 eV 3 --> A_1 L_1 + e(154 -156) = 69.61908 eV 3 --> E L_3 + e(157 -159) = 71.04337 eV 3 --> A_1 L_1 + e(157 -159) = 71.04337 eV 3 --> E L_3 + e(160 -160) = 71.07249 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.08333, 0.08333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.92127 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.51910 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38092 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38092 eV 3 --> E L_3 + e( 6 - 8) = -0.60385 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.60385 eV 3 --> E L_3 + e( 9 - 11) = 0.37916 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.37916 eV 3 --> E L_3 + e( 12 - 12) = 1.49196 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.01681 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.01681 eV 3 --> E L_3 + e( 16 - 18) = 6.52265 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.52265 eV 3 --> E L_3 + e( 19 - 21) = 7.24325 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.24325 eV 3 --> E L_3 + e( 22 - 24) = 9.93524 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.93524 eV 3 --> E L_3 + e( 25 - 27) = 10.23593 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.23593 eV 3 --> E L_3 + e( 28 - 29) = 10.70650 eV 2 --> E L_3 + e( 30 - 30) = 12.17384 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.07198 eV 2 --> E L_3 + e( 33 - 35) = 18.20928 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.20928 eV 3 --> E L_3 + e( 36 - 38) = 19.34542 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.34542 eV 3 --> E L_3 + e( 39 - 40) = 19.44373 eV 2 --> E L_3 + e( 41 - 41) = 19.73620 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.51097 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.51097 eV 3 --> E L_3 + e( 45 - 46) = 21.88247 eV 2 --> E L_3 + e( 47 - 47) = 22.20442 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.54162 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.54162 eV 3 --> E L_3 + e( 51 - 53) = 22.93517 eV 3 --> A_1 L_1 + e( 51 - 53) = 22.93517 eV 3 --> E L_3 + e( 54 - 54) = 26.87024 eV 1 --> A_1 L_1 + e( 55 - 57) = 29.01117 eV 3 --> A_1 L_1 + e( 55 - 57) = 29.01117 eV 3 --> E L_3 + e( 58 - 58) = 29.01250 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.70969 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.70969 eV 3 --> E L_3 + e( 62 - 64) = 29.84308 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.84308 eV 3 --> E L_3 + e( 65 - 65) = 32.99268 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.57667 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.57667 eV 3 --> E L_3 + e( 69 - 69) = 34.86702 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.87234 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.87234 eV 3 --> E L_3 + e( 73 - 75) = 36.76986 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.76986 eV 3 --> E L_3 + e( 76 - 78) = 37.56688 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.56688 eV 3 --> E L_3 + e( 79 - 80) = 37.99239 eV 2 --> E L_3 + e( 81 - 81) = 38.07041 eV 1 --> A_1 L_1 + e( 82 - 83) = 38.40074 eV 2 --> E L_3 + e( 84 - 86) = 39.52840 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.52840 eV 3 --> E L_3 + e( 87 - 89) = 39.59748 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.59748 eV 3 --> E L_3 + e( 90 - 90) = 40.28507 eV 1 --> A_1 L_1 + e( 91 - 92) = 44.00043 eV 2 --> E L_3 + e( 93 - 95) = 44.62932 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.62932 eV 3 --> E L_3 + e( 96 - 98) = 46.63490 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.63490 eV 3 --> E L_3 + e( 99 -101) = 47.98416 eV 3 --> A_2 L_2 + e( 99 -101) = 47.98416 eV 3 --> E L_3 + e(102 -103) = 49.32408 eV 2 --> E L_3 + e(104 -104) = 49.68627 eV 1 --> A_1 L_1 + e(105 -107) = 49.71948 eV 3 --> A_1 L_1 + e(105 -107) = 49.71948 eV 3 --> E L_3 + e(108 -110) = 50.95041 eV 3 --> A_2 L_2 + e(108 -110) = 50.95041 eV 3 --> E L_3 + e(111 -113) = 54.92418 eV 3 --> A_2 L_2 + e(111 -113) = 54.92418 eV 3 --> E L_3 + e(114 -116) = 57.48919 eV 3 --> A_1 L_1 + e(114 -116) = 57.48919 eV 3 --> E L_3 + e(117 -117) = 58.54496 eV 1 --> A_1 L_1 + e(118 -120) = 58.79714 eV 3 --> A_1 L_1 + e(118 -120) = 58.79714 eV 3 --> E L_3 + e(121 -121) = 59.99863 eV 1 --> A_1 L_1 + e(122 -124) = 60.26706 eV 3 --> A_2 L_2 + e(122 -124) = 60.26706 eV 3 --> E L_3 + e(125 -126) = 60.29650 eV 2 --> E L_3 + e(127 -129) = 62.12016 eV 3 --> A_1 L_1 + e(127 -129) = 62.12016 eV 3 --> E L_3 + e(130 -132) = 62.96909 eV 3 --> A_1 L_1 + e(130 -132) = 62.96909 eV 3 --> E L_3 + e(133 -134) = 62.99637 eV 2 --> E L_3 + e(135 -137) = 64.54701 eV 3 --> A_1 L_1 + e(135 -137) = 64.54701 eV 3 --> E L_3 + e(138 -140) = 64.70627 eV 3 --> A_2 L_2 + e(138 -140) = 64.70627 eV 3 --> E L_3 + e(141 -143) = 66.43975 eV 3 --> A_2 L_2 + e(141 -143) = 66.43975 eV 3 --> E L_3 + e(144 -146) = 66.48083 eV 3 --> A_1 L_1 + e(144 -146) = 66.48083 eV 3 --> E L_3 + e(147 -149) = 67.94772 eV 3 --> A_1 L_1 + e(147 -149) = 67.94772 eV 3 --> E L_3 + e(150 -150) = 68.47836 eV 1 --> A_1 L_1 + e(151 -153) = 69.53314 eV 3 --> A_1 L_1 + e(151 -153) = 69.53314 eV 3 --> E L_3 + e(154 -156) = 69.63173 eV 3 --> A_1 L_1 + e(154 -156) = 69.63173 eV 3 --> E L_3 + e(157 -159) = 71.00080 eV 3 --> A_2 L_2 + e(157 -159) = 71.00080 eV 3 --> E L_3 + e(160 -160) = 71.11604 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.09167, 0.09167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.88092 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.68324 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38578 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38578 eV 3 --> E L_3 + e( 6 - 8) = -0.70865 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.70865 eV 3 --> E L_3 + e( 9 - 11) = 0.45539 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.45539 eV 3 --> E L_3 + e( 12 - 12) = 1.72228 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.15998 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.15998 eV 3 --> E L_3 + e( 16 - 18) = 6.42511 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.42511 eV 3 --> E L_3 + e( 19 - 21) = 7.27855 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.27855 eV 3 --> E L_3 + e( 22 - 24) = 9.81132 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.81132 eV 3 --> E L_3 + e( 25 - 27) = 10.16825 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.16825 eV 3 --> E L_3 + e( 28 - 29) = 10.73212 eV 2 --> E L_3 + e( 30 - 30) = 11.95631 eV 1 --> A_1 L_1 + e( 31 - 32) = 13.01760 eV 2 --> E L_3 + e( 33 - 35) = 18.24184 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.24184 eV 3 --> E L_3 + e( 36 - 37) = 19.52409 eV 2 --> E L_3 + e( 38 - 40) = 19.54188 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.54188 eV 3 --> E L_3 + e( 41 - 41) = 19.85129 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.42909 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.42909 eV 3 --> E L_3 + e( 45 - 46) = 21.87520 eV 2 --> E L_3 + e( 47 - 47) = 22.19048 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.66796 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.66796 eV 3 --> E L_3 + e( 51 - 53) = 23.07142 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.07142 eV 3 --> E L_3 + e( 54 - 54) = 26.90552 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.96191 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.96191 eV 3 --> E L_3 + e( 58 - 58) = 28.99013 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.60232 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.60232 eV 3 --> E L_3 + e( 62 - 64) = 29.75955 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.75955 eV 3 --> E L_3 + e( 65 - 65) = 33.05437 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.44765 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.44765 eV 3 --> E L_3 + e( 69 - 69) = 34.80277 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.75063 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.75063 eV 3 --> E L_3 + e( 73 - 75) = 36.77863 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.77863 eV 3 --> E L_3 + e( 76 - 78) = 37.53785 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.53785 eV 3 --> E L_3 + e( 79 - 80) = 37.78542 eV 2 --> E L_3 + e( 81 - 81) = 38.14499 eV 1 --> A_1 L_1 + e( 82 - 83) = 38.23091 eV 2 --> E L_3 + e( 84 - 86) = 39.62819 eV 3 --> A_1 L_1 + e( 84 - 86) = 39.62819 eV 3 --> E L_3 + e( 87 - 89) = 39.63166 eV 3 --> A_2 L_2 + e( 87 - 89) = 39.63166 eV 3 --> E L_3 + e( 90 - 90) = 40.17233 eV 1 --> A_1 L_1 + e( 91 - 92) = 44.37422 eV 2 --> E L_3 + e( 93 - 95) = 44.42258 eV 3 --> A_2 L_2 + e( 93 - 95) = 44.42258 eV 3 --> E L_3 + e( 96 - 98) = 46.74311 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.74311 eV 3 --> E L_3 + e( 99 -101) = 48.04002 eV 3 --> A_2 L_2 + e( 99 -101) = 48.04002 eV 3 --> E L_3 + e(102 -103) = 49.61429 eV 2 --> E L_3 + e(104 -104) = 49.96905 eV 1 --> A_1 L_1 + e(105 -107) = 50.07306 eV 3 --> A_1 L_1 + e(105 -107) = 50.07306 eV 3 --> E L_3 + e(108 -110) = 50.91592 eV 3 --> A_2 L_2 + e(108 -110) = 50.91592 eV 3 --> E L_3 + e(111 -113) = 55.30211 eV 3 --> A_2 L_2 + e(111 -113) = 55.30211 eV 3 --> E L_3 + e(114 -116) = 57.04004 eV 3 --> A_1 L_1 + e(114 -116) = 57.04004 eV 3 --> E L_3 + e(117 -117) = 58.40033 eV 1 --> A_1 L_1 + e(118 -120) = 58.66937 eV 3 --> A_1 L_1 + e(118 -120) = 58.66937 eV 3 --> E L_3 + e(121 -121) = 59.86372 eV 1 --> A_1 L_1 + e(122 -124) = 60.11021 eV 3 --> A_2 L_2 + e(122 -124) = 60.11021 eV 3 --> E L_3 + e(125 -126) = 60.20433 eV 2 --> E L_3 + e(127 -129) = 62.05836 eV 3 --> A_1 L_1 + e(127 -129) = 62.05836 eV 3 --> E L_3 + e(130 -131) = 62.46892 eV 2 --> E L_3 + e(132 -134) = 63.00336 eV 3 --> A_1 L_1 + e(132 -134) = 63.00336 eV 3 --> E L_3 + e(135 -137) = 64.40311 eV 3 --> A_2 L_2 + e(135 -137) = 64.40311 eV 3 --> E L_3 + e(138 -140) = 64.52144 eV 3 --> A_1 L_1 + e(138 -140) = 64.52144 eV 3 --> E L_3 + e(141 -143) = 66.41872 eV 3 --> A_1 L_1 + e(141 -143) = 66.41872 eV 3 --> E L_3 + e(144 -146) = 66.83319 eV 3 --> A_2 L_2 + e(144 -146) = 66.83319 eV 3 --> E L_3 + e(147 -147) = 68.02801 eV 1 --> A_1 L_1 + e(148 -150) = 68.15184 eV 3 --> A_1 L_1 + e(148 -150) = 68.15184 eV 3 --> E L_3 + e(151 -153) = 69.43039 eV 3 --> A_1 L_1 + e(151 -153) = 69.43039 eV 3 --> E L_3 + e(154 -156) = 70.17235 eV 3 --> A_1 L_1 + e(154 -156) = 70.17235 eV 3 --> E L_3 + e(157 -159) = 70.89273 eV 3 --> A_2 L_2 + e(157 -159) = 70.89273 eV 3 --> E L_3 + e(160 -160) = 71.18266 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.10000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.83674 eV 1 --> A_1 L_1 + e( 2 - 2) = -3.84728 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38963 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38963 eV 3 --> E L_3 + e( 6 - 8) = -0.81036 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.81036 eV 3 --> E L_3 + e( 9 - 11) = 0.53716 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.53716 eV 3 --> E L_3 + e( 12 - 12) = 1.95865 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.30106 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.30106 eV 3 --> E L_3 + e( 16 - 18) = 6.32518 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.32518 eV 3 --> E L_3 + e( 19 - 21) = 7.31709 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.31709 eV 3 --> E L_3 + e( 22 - 24) = 9.67737 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.67737 eV 3 --> E L_3 + e( 25 - 27) = 10.09645 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.09645 eV 3 --> E L_3 + e( 28 - 29) = 10.76013 eV 2 --> E L_3 + e( 30 - 30) = 11.72531 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.95357 eV 2 --> E L_3 + e( 33 - 35) = 18.27850 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.27850 eV 3 --> E L_3 + e( 36 - 37) = 19.60839 eV 2 --> E L_3 + e( 38 - 40) = 19.75131 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.75131 eV 3 --> E L_3 + e( 41 - 41) = 19.96660 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.34212 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.34212 eV 3 --> E L_3 + e( 45 - 46) = 21.86646 eV 2 --> E L_3 + e( 47 - 47) = 22.17510 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.80389 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.80389 eV 3 --> E L_3 + e( 51 - 53) = 23.21848 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.21848 eV 3 --> E L_3 + e( 54 - 54) = 26.94375 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.89912 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.89912 eV 3 --> E L_3 + e( 58 - 58) = 28.96497 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.48578 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.48578 eV 3 --> E L_3 + e( 62 - 64) = 29.66762 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.66762 eV 3 --> E L_3 + e( 65 - 65) = 33.11939 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.31862 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.31862 eV 3 --> E L_3 + e( 69 - 69) = 34.73992 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.62562 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.62562 eV 3 --> E L_3 + e( 73 - 75) = 36.78766 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.78766 eV 3 --> E L_3 + e( 76 - 78) = 37.50723 eV 3 --> A_1 L_1 + e( 76 - 78) = 37.50723 eV 3 --> E L_3 + e( 79 - 80) = 37.58773 eV 2 --> E L_3 + e( 81 - 82) = 38.05859 eV 2 --> E L_3 + e( 83 - 83) = 38.21842 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.66945 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.66945 eV 3 --> E L_3 + e( 87 - 89) = 39.75087 eV 3 --> A_1 L_1 + e( 87 - 89) = 39.75087 eV 3 --> E L_3 + e( 90 - 90) = 40.05815 eV 1 --> A_1 L_1 + e( 91 - 93) = 44.21321 eV 3 --> A_2 L_2 + e( 91 - 93) = 44.21321 eV 3 --> E L_3 + e( 94 - 95) = 44.75320 eV 2 --> E L_3 + e( 96 - 98) = 46.84595 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.84595 eV 3 --> E L_3 + e( 99 -101) = 48.10070 eV 3 --> A_2 L_2 + e( 99 -101) = 48.10070 eV 3 --> E L_3 + e(102 -103) = 49.91828 eV 2 --> E L_3 + e(104 -104) = 50.26918 eV 1 --> A_1 L_1 + e(105 -107) = 50.44179 eV 3 --> A_1 L_1 + e(105 -107) = 50.44179 eV 3 --> E L_3 + e(108 -110) = 50.88421 eV 3 --> A_2 L_2 + e(108 -110) = 50.88421 eV 3 --> E L_3 + e(111 -113) = 55.68416 eV 3 --> A_2 L_2 + e(111 -113) = 55.68416 eV 3 --> E L_3 + e(114 -116) = 56.61169 eV 3 --> A_1 L_1 + e(114 -116) = 56.61169 eV 3 --> E L_3 + e(117 -117) = 58.25543 eV 1 --> A_1 L_1 + e(118 -120) = 58.53229 eV 3 --> A_1 L_1 + e(118 -120) = 58.53229 eV 3 --> E L_3 + e(121 -121) = 59.72180 eV 1 --> A_1 L_1 + e(122 -124) = 59.97552 eV 3 --> A_2 L_2 + e(122 -124) = 59.97552 eV 3 --> E L_3 + e(125 -126) = 60.10165 eV 2 --> E L_3 + e(127 -128) = 61.93774 eV 2 --> E L_3 + e(129 -131) = 61.98097 eV 3 --> A_1 L_1 + e(129 -131) = 61.98097 eV 3 --> E L_3 + e(132 -134) = 63.04008 eV 3 --> A_1 L_1 + e(132 -134) = 63.04008 eV 3 --> E L_3 + e(135 -137) = 64.09916 eV 3 --> A_2 L_2 + e(135 -137) = 64.09916 eV 3 --> E L_3 + e(138 -140) = 64.50554 eV 3 --> A_1 L_1 + e(138 -140) = 64.50554 eV 3 --> E L_3 + e(141 -143) = 66.34873 eV 3 --> A_1 L_1 + e(141 -143) = 66.34873 eV 3 --> E L_3 + e(144 -146) = 67.23391 eV 3 --> A_2 L_2 + e(144 -146) = 67.23391 eV 3 --> E L_3 + e(147 -147) = 67.54005 eV 1 --> A_1 L_1 + e(148 -150) = 68.35344 eV 3 --> A_1 L_1 + e(148 -150) = 68.35344 eV 3 --> E L_3 + e(151 -153) = 69.31073 eV 3 --> A_1 L_1 + e(151 -153) = 69.31073 eV 3 --> E L_3 + e(154 -156) = 70.71998 eV 3 --> A_1 L_1 + e(154 -156) = 70.71998 eV 3 --> E L_3 + e(157 -159) = 70.75158 eV 3 --> A_2 L_2 + e(157 -159) = 70.75158 eV 3 --> E L_3 + e(160 -160) = 71.23776 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.10833, 0.10833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.78874 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.01053 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39224 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39224 eV 3 --> E L_3 + e( 6 - 8) = -0.90887 eV 3 --> A_1 L_1 + e( 6 - 8) = -0.90887 eV 3 --> E L_3 + e( 9 - 11) = 0.62419 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.62419 eV 3 --> E L_3 + e( 12 - 12) = 2.20034 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.43893 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.43893 eV 3 --> E L_3 + e( 16 - 18) = 6.22534 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.22534 eV 3 --> E L_3 + e( 19 - 21) = 7.35884 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.35884 eV 3 --> E L_3 + e( 22 - 24) = 9.53586 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.53586 eV 3 --> E L_3 + e( 25 - 27) = 10.02073 eV 3 --> A_2 L_2 + e( 25 - 27) = 10.02073 eV 3 --> E L_3 + e( 28 - 29) = 10.79053 eV 2 --> E L_3 + e( 30 - 30) = 11.48525 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.88671 eV 2 --> E L_3 + e( 33 - 35) = 18.31918 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.31918 eV 3 --> E L_3 + e( 36 - 37) = 19.69647 eV 2 --> E L_3 + e( 38 - 40) = 19.97295 eV 3 --> A_1 L_1 + e( 38 - 40) = 19.97295 eV 3 --> E L_3 + e( 41 - 41) = 20.08185 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.25076 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.25076 eV 3 --> E L_3 + e( 45 - 46) = 21.85604 eV 2 --> E L_3 + e( 47 - 47) = 22.15821 eV 1 --> A_1 L_1 + e( 48 - 50) = 22.94885 eV 3 --> A_2 L_2 + e( 48 - 50) = 22.94885 eV 3 --> E L_3 + e( 51 - 53) = 23.37465 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.37465 eV 3 --> E L_3 + e( 54 - 54) = 26.98516 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.82007 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.82007 eV 3 --> E L_3 + e( 58 - 58) = 28.93689 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.36036 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.36036 eV 3 --> E L_3 + e( 62 - 64) = 29.56728 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.56728 eV 3 --> E L_3 + e( 65 - 65) = 33.18708 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.19223 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.19223 eV 3 --> E L_3 + e( 69 - 69) = 34.67921 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.49861 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.49861 eV 3 --> E L_3 + e( 73 - 75) = 36.79762 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.79762 eV 3 --> E L_3 + e( 76 - 77) = 37.39986 eV 2 --> E L_3 + e( 78 - 80) = 37.47414 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.47414 eV 3 --> E L_3 + e( 81 - 82) = 37.88562 eV 2 --> E L_3 + e( 83 - 83) = 38.28973 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.71087 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.71087 eV 3 --> E L_3 + e( 87 - 89) = 39.89534 eV 3 --> A_1 L_1 + e( 87 - 89) = 39.89534 eV 3 --> E L_3 + e( 90 - 90) = 39.94493 eV 1 --> A_1 L_1 + e( 91 - 93) = 44.00303 eV 3 --> A_2 L_2 + e( 91 - 93) = 44.00303 eV 3 --> E L_3 + e( 94 - 95) = 45.13876 eV 2 --> E L_3 + e( 96 - 98) = 46.94015 eV 3 --> A_1 L_1 + e( 96 - 98) = 46.94015 eV 3 --> E L_3 + e( 99 -101) = 48.16604 eV 3 --> A_2 L_2 + e( 99 -101) = 48.16604 eV 3 --> E L_3 + e(102 -103) = 50.23413 eV 2 --> E L_3 + e(104 -104) = 50.58539 eV 1 --> A_1 L_1 + e(105 -107) = 50.82287 eV 3 --> A_1 L_1 + e(105 -107) = 50.82287 eV 3 --> E L_3 + e(108 -110) = 50.85367 eV 3 --> A_2 L_2 + e(108 -110) = 50.85367 eV 3 --> E L_3 + e(111 -113) = 56.06659 eV 3 --> A_2 L_2 + e(111 -113) = 56.06659 eV 3 --> E L_3 + e(114 -116) = 56.20754 eV 3 --> A_1 L_1 + e(114 -116) = 56.20754 eV 3 --> E L_3 + e(117 -117) = 58.11238 eV 1 --> A_1 L_1 + e(118 -120) = 58.38648 eV 3 --> A_1 L_1 + e(118 -120) = 58.38648 eV 3 --> E L_3 + e(121 -121) = 59.57422 eV 1 --> A_1 L_1 + e(122 -124) = 59.86647 eV 3 --> A_2 L_2 + e(122 -124) = 59.86647 eV 3 --> E L_3 + e(125 -126) = 59.98809 eV 2 --> E L_3 + e(127 -128) = 61.40446 eV 2 --> E L_3 + e(129 -131) = 61.88643 eV 3 --> A_1 L_1 + e(129 -131) = 61.88643 eV 3 --> E L_3 + e(132 -134) = 63.08006 eV 3 --> A_1 L_1 + e(132 -134) = 63.08006 eV 3 --> E L_3 + e(135 -137) = 63.79561 eV 3 --> A_2 L_2 + e(135 -137) = 63.79561 eV 3 --> E L_3 + e(138 -140) = 64.50258 eV 3 --> A_1 L_1 + e(138 -140) = 64.50258 eV 3 --> E L_3 + e(141 -143) = 66.27407 eV 3 --> A_1 L_1 + e(141 -143) = 66.27407 eV 3 --> E L_3 + e(144 -144) = 67.02535 eV 1 --> A_1 L_1 + e(145 -147) = 67.64149 eV 3 --> A_2 L_2 + e(145 -147) = 67.64149 eV 3 --> E L_3 + e(148 -150) = 68.55385 eV 3 --> A_1 L_1 + e(148 -150) = 68.55385 eV 3 --> E L_3 + e(151 -153) = 69.17453 eV 3 --> A_1 L_1 + e(151 -153) = 69.17453 eV 3 --> E L_3 + e(154 -156) = 70.57968 eV 3 --> A_2 L_2 + e(154 -156) = 70.57968 eV 3 --> E L_3 + e(157 -159) = 71.26744 eV 3 --> A_1 L_1 + e(157 -159) = 71.26744 eV 3 --> E L_3 + e(160 -160) = 71.27940 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.11667, 0.11667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.73692 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.17246 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39338 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39338 eV 3 --> E L_3 + e( 6 - 8) = -1.00432 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.00432 eV 3 --> E L_3 + e( 9 - 11) = 0.71614 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.71614 eV 3 --> E L_3 + e( 12 - 12) = 2.44678 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.57222 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.57222 eV 3 --> E L_3 + e( 16 - 18) = 6.12635 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.12635 eV 3 --> E L_3 + e( 19 - 21) = 7.40376 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.40376 eV 3 --> E L_3 + e( 22 - 24) = 9.38752 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.38752 eV 3 --> E L_3 + e( 25 - 27) = 9.94152 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.94152 eV 3 --> E L_3 + e( 28 - 29) = 10.82329 eV 2 --> E L_3 + e( 30 - 30) = 11.23731 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.81745 eV 2 --> E L_3 + e( 33 - 35) = 18.36355 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.36355 eV 3 --> E L_3 + e( 36 - 37) = 19.78768 eV 2 --> E L_3 + e( 38 - 38) = 20.19610 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.20599 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.20599 eV 3 --> E L_3 + e( 42 - 44) = 21.15568 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.15568 eV 3 --> E L_3 + e( 45 - 46) = 21.84375 eV 2 --> E L_3 + e( 47 - 47) = 22.13979 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.10227 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.10227 eV 3 --> E L_3 + e( 51 - 53) = 23.53912 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.53912 eV 3 --> E L_3 + e( 54 - 54) = 27.02967 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.72303 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.72303 eV 3 --> E L_3 + e( 58 - 58) = 28.90581 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.22639 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.22639 eV 3 --> E L_3 + e( 62 - 64) = 29.45850 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.45850 eV 3 --> E L_3 + e( 65 - 65) = 33.25673 eV 1 --> A_1 L_1 + e( 66 - 68) = 34.07156 eV 3 --> A_1 L_1 + e( 66 - 68) = 34.07156 eV 3 --> E L_3 + e( 69 - 69) = 34.62123 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.37060 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.37060 eV 3 --> E L_3 + e( 73 - 75) = 36.80734 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.80734 eV 3 --> E L_3 + e( 76 - 77) = 37.22212 eV 2 --> E L_3 + e( 78 - 80) = 37.43989 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.43989 eV 3 --> E L_3 + e( 81 - 82) = 37.71367 eV 2 --> E L_3 + e( 83 - 83) = 38.35811 eV 1 --> A_1 L_1 + e( 84 - 86) = 39.75602 eV 3 --> A_2 L_2 + e( 84 - 86) = 39.75602 eV 3 --> E L_3 + e( 87 - 87) = 39.83398 eV 1 --> A_1 L_1 + e( 88 - 90) = 40.06008 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.06008 eV 3 --> E L_3 + e( 91 - 93) = 43.79353 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.79353 eV 3 --> E L_3 + e( 94 - 95) = 45.53075 eV 2 --> E L_3 + e( 96 - 98) = 47.01955 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.01955 eV 3 --> E L_3 + e( 99 -101) = 48.23589 eV 3 --> A_2 L_2 + e( 99 -101) = 48.23589 eV 3 --> E L_3 + e(102 -103) = 50.56005 eV 2 --> E L_3 + e(104 -106) = 50.82282 eV 3 --> A_2 L_2 + e(104 -106) = 50.82282 eV 3 --> E L_3 + e(107 -107) = 50.91656 eV 1 --> A_1 L_1 + e(108 -110) = 51.21405 eV 3 --> A_1 L_1 + e(108 -110) = 51.21405 eV 3 --> E L_3 + e(111 -113) = 55.83130 eV 3 --> A_1 L_1 + e(111 -113) = 55.83130 eV 3 --> E L_3 + e(114 -116) = 56.44454 eV 3 --> A_2 L_2 + e(114 -116) = 56.44454 eV 3 --> E L_3 + e(117 -117) = 57.97313 eV 1 --> A_1 L_1 + e(118 -120) = 58.23259 eV 3 --> A_1 L_1 + e(118 -120) = 58.23259 eV 3 --> E L_3 + e(121 -121) = 59.42227 eV 1 --> A_1 L_1 + e(122 -124) = 59.78766 eV 3 --> A_2 L_2 + e(122 -124) = 59.78766 eV 3 --> E L_3 + e(125 -126) = 59.86324 eV 2 --> E L_3 + e(127 -128) = 60.87034 eV 2 --> E L_3 + e(129 -131) = 61.77338 eV 3 --> A_1 L_1 + e(129 -131) = 61.77338 eV 3 --> E L_3 + e(132 -134) = 63.12384 eV 3 --> A_1 L_1 + e(132 -134) = 63.12384 eV 3 --> E L_3 + e(135 -137) = 63.49375 eV 3 --> A_2 L_2 + e(135 -137) = 63.49375 eV 3 --> E L_3 + e(138 -140) = 64.51338 eV 3 --> A_1 L_1 + e(138 -140) = 64.51338 eV 3 --> E L_3 + e(141 -143) = 66.19493 eV 3 --> A_1 L_1 + e(141 -143) = 66.19493 eV 3 --> E L_3 + e(144 -144) = 66.49230 eV 1 --> A_1 L_1 + e(145 -147) = 68.05555 eV 3 --> A_2 L_2 + e(145 -147) = 68.05555 eV 3 --> E L_3 + e(148 -150) = 68.75347 eV 3 --> A_1 L_1 + e(148 -150) = 68.75347 eV 3 --> E L_3 + e(151 -153) = 69.02306 eV 3 --> A_1 L_1 + e(151 -153) = 69.02306 eV 3 --> E L_3 + e(154 -156) = 70.37931 eV 3 --> A_2 L_2 + e(154 -156) = 70.37931 eV 3 --> E L_3 + e(157 -159) = 71.30800 eV 3 --> A_1 L_1 + e(157 -159) = 71.30800 eV 3 --> E L_3 + e(160 -160) = 71.50611 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.12500, 0.12500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.68176 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.33266 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39284 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39284 eV 3 --> E L_3 + e( 6 - 8) = -1.09661 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.09661 eV 3 --> E L_3 + e( 9 - 11) = 0.81273 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.81273 eV 3 --> E L_3 + e( 12 - 12) = 2.69750 eV 1 --> A_1 L_1 + e( 13 - 15) = 2.69892 eV 3 --> A_1 L_1 + e( 13 - 15) = 2.69892 eV 3 --> E L_3 + e( 16 - 18) = 6.03120 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.03120 eV 3 --> E L_3 + e( 19 - 21) = 7.45094 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.45094 eV 3 --> E L_3 + e( 22 - 24) = 9.23309 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.23309 eV 3 --> E L_3 + e( 25 - 27) = 9.85926 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.85926 eV 3 --> E L_3 + e( 28 - 29) = 10.85841 eV 2 --> E L_3 + e( 30 - 30) = 10.98185 eV 1 --> A_1 L_1 + e( 31 - 32) = 12.74612 eV 2 --> E L_3 + e( 33 - 35) = 18.41143 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.41143 eV 3 --> E L_3 + e( 36 - 37) = 19.88005 eV 2 --> E L_3 + e( 38 - 38) = 20.30550 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.44949 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.44949 eV 3 --> E L_3 + e( 42 - 44) = 21.05750 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.05750 eV 3 --> E L_3 + e( 45 - 46) = 21.82936 eV 2 --> E L_3 + e( 47 - 47) = 22.11977 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.26359 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.26359 eV 3 --> E L_3 + e( 51 - 53) = 23.71114 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.71114 eV 3 --> E L_3 + e( 54 - 54) = 27.07719 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.60663 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.60663 eV 3 --> E L_3 + e( 58 - 58) = 28.87163 eV 1 --> A_1 L_1 + e( 59 - 61) = 29.08418 eV 3 --> A_2 L_2 + e( 59 - 61) = 29.08418 eV 3 --> E L_3 + e( 62 - 64) = 29.34116 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.34116 eV 3 --> E L_3 + e( 65 - 65) = 33.32459 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.95938 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.95938 eV 3 --> E L_3 + e( 69 - 69) = 34.56646 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.24027 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.24027 eV 3 --> E L_3 + e( 73 - 75) = 36.81745 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.81745 eV 3 --> E L_3 + e( 76 - 77) = 37.05478 eV 2 --> E L_3 + e( 78 - 80) = 37.40549 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.40549 eV 3 --> E L_3 + e( 81 - 82) = 37.54422 eV 2 --> E L_3 + e( 83 - 83) = 38.42286 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.72601 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.80498 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.80498 eV 3 --> E L_3 + e( 88 - 90) = 40.24360 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.24360 eV 3 --> E L_3 + e( 91 - 93) = 43.58534 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.58534 eV 3 --> E L_3 + e( 94 - 95) = 45.92901 eV 2 --> E L_3 + e( 96 - 98) = 47.08008 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.08008 eV 3 --> E L_3 + e( 99 -101) = 48.31005 eV 3 --> A_2 L_2 + e( 99 -101) = 48.31005 eV 3 --> E L_3 + e(102 -104) = 50.79028 eV 3 --> A_2 L_2 + e(102 -104) = 50.79028 eV 3 --> E L_3 + e(105 -106) = 50.89442 eV 2 --> E L_3 + e(107 -107) = 51.26164 eV 1 --> A_1 L_1 + e(108 -110) = 51.61326 eV 3 --> A_1 L_1 + e(108 -110) = 51.61326 eV 3 --> E L_3 + e(111 -113) = 55.48692 eV 3 --> A_1 L_1 + e(111 -113) = 55.48692 eV 3 --> E L_3 + e(114 -116) = 56.81108 eV 3 --> A_2 L_2 + e(114 -116) = 56.81108 eV 3 --> E L_3 + e(117 -117) = 57.83945 eV 1 --> A_1 L_1 + e(118 -120) = 58.07129 eV 3 --> A_1 L_1 + e(118 -120) = 58.07129 eV 3 --> E L_3 + e(121 -121) = 59.25388 eV 1 --> A_1 L_1 + e(122 -123) = 59.72181 eV 2 --> E L_3 + e(124 -126) = 59.74513 eV 3 --> A_2 L_2 + e(124 -126) = 59.74513 eV 3 --> E L_3 + e(127 -128) = 60.33640 eV 2 --> E L_3 + e(129 -131) = 61.64153 eV 3 --> A_1 L_1 + e(129 -131) = 61.64153 eV 3 --> E L_3 + e(132 -134) = 63.17170 eV 3 --> A_1 L_1 + e(132 -134) = 63.17170 eV 3 --> E L_3 + e(135 -137) = 63.19464 eV 3 --> A_2 L_2 + e(135 -137) = 63.19464 eV 3 --> E L_3 + e(138 -140) = 64.53844 eV 3 --> A_1 L_1 + e(138 -140) = 64.53844 eV 3 --> E L_3 + e(141 -141) = 65.94712 eV 1 --> A_1 L_1 + e(142 -144) = 66.11145 eV 3 --> A_1 L_1 + e(142 -144) = 66.11145 eV 3 --> E L_3 + e(145 -147) = 68.47533 eV 3 --> A_2 L_2 + e(145 -147) = 68.47533 eV 3 --> E L_3 + e(148 -150) = 68.85821 eV 3 --> A_1 L_1 + e(148 -150) = 68.85821 eV 3 --> E L_3 + e(151 -153) = 68.95240 eV 3 --> A_1 L_1 + e(151 -153) = 68.95240 eV 3 --> E L_3 + e(154 -156) = 70.15240 eV 3 --> A_2 L_2 + e(154 -156) = 70.15240 eV 3 --> E L_3 + e(157 -159) = 71.32680 eV 3 --> A_1 L_1 + e(157 -159) = 71.32680 eV 3 --> E L_3 + e(160 -160) = 71.53810 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.13333, 0.13333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.62237 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.49081 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.39043 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.39043 eV 3 --> E L_3 + e( 6 - 8) = -1.18559 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.18559 eV 3 --> E L_3 + e( 9 - 11) = 0.91364 eV 3 --> A_1 L_1 + e( 9 - 11) = 0.91364 eV 3 --> E L_3 + e( 12 - 14) = 2.81747 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.81747 eV 3 --> E L_3 + e( 15 - 15) = 2.95036 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.94280 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.94280 eV 3 --> E L_3 + e( 19 - 21) = 7.50252 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.50252 eV 3 --> E L_3 + e( 22 - 24) = 9.07325 eV 3 --> A_1 L_1 + e( 22 - 24) = 9.07325 eV 3 --> E L_3 + e( 25 - 27) = 9.77436 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.77436 eV 3 --> E L_3 + e( 28 - 28) = 10.72117 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.89677 eV 2 --> E L_3 + e( 31 - 32) = 12.67329 eV 2 --> E L_3 + e( 33 - 35) = 18.46305 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.46305 eV 3 --> E L_3 + e( 36 - 37) = 19.97566 eV 2 --> E L_3 + e( 38 - 38) = 20.41567 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.70311 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.70311 eV 3 --> E L_3 + e( 42 - 44) = 20.95679 eV 3 --> A_1 L_1 + e( 42 - 44) = 20.95679 eV 3 --> E L_3 + e( 45 - 46) = 21.81283 eV 2 --> E L_3 + e( 47 - 47) = 22.09811 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.43225 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.43225 eV 3 --> E L_3 + e( 51 - 53) = 23.88997 eV 3 --> A_1 L_1 + e( 51 - 53) = 23.88997 eV 3 --> E L_3 + e( 54 - 54) = 27.12763 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.46993 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.46993 eV 3 --> E L_3 + e( 58 - 58) = 28.83575 eV 1 --> A_1 L_1 + e( 59 - 61) = 28.93411 eV 3 --> A_2 L_2 + e( 59 - 61) = 28.93411 eV 3 --> E L_3 + e( 62 - 64) = 29.21914 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.21914 eV 3 --> E L_3 + e( 65 - 65) = 33.39562 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.85804 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.85804 eV 3 --> E L_3 + e( 69 - 69) = 34.51363 eV 1 --> A_1 L_1 + e( 70 - 72) = 35.11383 eV 3 --> A_1 L_1 + e( 70 - 72) = 35.11383 eV 3 --> E L_3 + e( 73 - 75) = 36.82819 eV 3 --> A_1 L_1 + e( 73 - 75) = 36.82819 eV 3 --> E L_3 + e( 76 - 77) = 36.89815 eV 2 --> E L_3 + e( 78 - 80) = 37.37167 eV 3 --> A_1 L_1 + e( 78 - 80) = 37.37167 eV 3 --> E L_3 + e( 81 - 82) = 37.37868 eV 2 --> E L_3 + e( 83 - 83) = 38.48364 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.62284 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.85785 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.85785 eV 3 --> E L_3 + e( 88 - 90) = 40.44450 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.44450 eV 3 --> E L_3 + e( 91 - 93) = 43.38101 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.38101 eV 3 --> E L_3 + e( 94 - 95) = 46.33343 eV 2 --> E L_3 + e( 96 - 98) = 47.11802 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.11802 eV 3 --> E L_3 + e( 99 -101) = 48.38834 eV 3 --> A_2 L_2 + e( 99 -101) = 48.38834 eV 3 --> E L_3 + e(102 -104) = 50.75521 eV 3 --> A_2 L_2 + e(102 -104) = 50.75521 eV 3 --> E L_3 + e(105 -106) = 51.23568 eV 2 --> E L_3 + e(107 -107) = 51.61980 eV 1 --> A_1 L_1 + e(108 -110) = 52.01858 eV 3 --> A_1 L_1 + e(108 -110) = 52.01858 eV 3 --> E L_3 + e(111 -113) = 55.17860 eV 3 --> A_1 L_1 + e(111 -113) = 55.17860 eV 3 --> E L_3 + e(114 -116) = 57.15855 eV 3 --> A_2 L_2 + e(114 -116) = 57.15855 eV 3 --> E L_3 + e(117 -117) = 57.71135 eV 1 --> A_1 L_1 + e(118 -120) = 57.90327 eV 3 --> A_1 L_1 + e(118 -120) = 57.90327 eV 3 --> E L_3 + e(121 -121) = 59.09750 eV 1 --> A_1 L_1 + e(122 -123) = 59.57326 eV 2 --> E L_3 + e(124 -126) = 59.74791 eV 3 --> A_2 L_2 + e(124 -126) = 59.74791 eV 3 --> E L_3 + e(127 -128) = 59.80434 eV 2 --> E L_3 + e(129 -131) = 61.49138 eV 3 --> A_1 L_1 + e(129 -131) = 61.49138 eV 3 --> E L_3 + e(132 -134) = 62.89921 eV 3 --> A_2 L_2 + e(132 -134) = 62.89921 eV 3 --> E L_3 + e(135 -137) = 63.22501 eV 3 --> A_1 L_1 + e(135 -137) = 63.22501 eV 3 --> E L_3 + e(138 -140) = 64.57749 eV 3 --> A_1 L_1 + e(138 -140) = 64.57749 eV 3 --> E L_3 + e(141 -141) = 65.39340 eV 1 --> A_1 L_1 + e(142 -144) = 66.02380 eV 3 --> A_1 L_1 + e(142 -144) = 66.02380 eV 3 --> E L_3 + e(145 -147) = 68.68229 eV 3 --> A_1 L_1 + e(145 -147) = 68.68229 eV 3 --> E L_3 + e(148 -150) = 68.90164 eV 3 --> A_2 L_2 + e(148 -150) = 68.90164 eV 3 --> E L_3 + e(151 -153) = 69.15119 eV 3 --> A_1 L_1 + e(151 -153) = 69.15119 eV 3 --> E L_3 + e(154 -156) = 69.90064 eV 3 --> A_2 L_2 + e(154 -156) = 69.90064 eV 3 --> E L_3 + e(157 -159) = 71.34026 eV 3 --> A_1 L_1 + e(157 -159) = 71.34026 eV 3 --> E L_3 + e(160 -160) = 71.57228 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.14167, 0.14167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.55919 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.64664 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.38599 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.38599 eV 3 --> E L_3 + e( 6 - 8) = -1.27146 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.27146 eV 3 --> E L_3 + e( 9 - 11) = 1.01859 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.01859 eV 3 --> E L_3 + e( 12 - 14) = 2.92496 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.92496 eV 3 --> E L_3 + e( 15 - 15) = 3.20848 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.86418 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.86418 eV 3 --> E L_3 + e( 19 - 21) = 7.55663 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.55663 eV 3 --> E L_3 + e( 22 - 24) = 8.90869 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.90869 eV 3 --> E L_3 + e( 25 - 27) = 9.68722 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.68722 eV 3 --> E L_3 + e( 28 - 28) = 10.45543 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.93651 eV 2 --> E L_3 + e( 31 - 32) = 12.59923 eV 2 --> E L_3 + e( 33 - 35) = 18.51817 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.51817 eV 3 --> E L_3 + e( 36 - 37) = 20.07257 eV 2 --> E L_3 + e( 38 - 38) = 20.52294 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.85409 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.85409 eV 3 --> E L_3 + e( 42 - 44) = 20.96572 eV 3 --> A_1 L_1 + e( 42 - 44) = 20.96572 eV 3 --> E L_3 + e( 45 - 46) = 21.79357 eV 2 --> E L_3 + e( 47 - 47) = 22.07472 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.60768 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.60768 eV 3 --> E L_3 + e( 51 - 53) = 24.07489 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.07489 eV 3 --> E L_3 + e( 54 - 54) = 27.18085 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.31253 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.31253 eV 3 --> E L_3 + e( 58 - 60) = 28.77656 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.77656 eV 3 --> E L_3 + e( 61 - 61) = 28.79523 eV 1 --> A_1 L_1 + e( 62 - 64) = 29.08541 eV 3 --> A_1 L_1 + e( 62 - 64) = 29.08541 eV 3 --> E L_3 + e( 65 - 65) = 33.46633 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.76929 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.76929 eV 3 --> E L_3 + e( 69 - 69) = 34.46620 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.98884 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.98884 eV 3 --> E L_3 + e( 73 - 74) = 36.75250 eV 2 --> E L_3 + e( 75 - 77) = 36.83916 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.83916 eV 3 --> E L_3 + e( 78 - 79) = 37.21811 eV 2 --> E L_3 + e( 80 - 82) = 37.33889 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.33889 eV 3 --> E L_3 + e( 83 - 83) = 38.53942 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.52502 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.91473 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.91473 eV 3 --> E L_3 + e( 88 - 90) = 40.66150 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.66150 eV 3 --> E L_3 + e( 91 - 93) = 43.18010 eV 3 --> A_2 L_2 + e( 91 - 93) = 43.18010 eV 3 --> E L_3 + e( 94 - 95) = 46.74389 eV 2 --> E L_3 + e( 96 - 98) = 47.12714 eV 3 --> A_1 L_1 + e( 96 - 98) = 47.12714 eV 3 --> E L_3 + e( 99 -101) = 48.47054 eV 3 --> A_2 L_2 + e( 99 -101) = 48.47054 eV 3 --> E L_3 + e(102 -104) = 50.71644 eV 3 --> A_2 L_2 + e(102 -104) = 50.71644 eV 3 --> E L_3 + e(105 -106) = 51.58245 eV 2 --> E L_3 + e(107 -107) = 51.99020 eV 1 --> A_1 L_1 + e(108 -110) = 52.42820 eV 3 --> A_1 L_1 + e(108 -110) = 52.42820 eV 3 --> E L_3 + e(111 -113) = 54.91034 eV 3 --> A_1 L_1 + e(111 -113) = 54.91034 eV 3 --> E L_3 + e(114 -116) = 57.47515 eV 3 --> A_2 L_2 + e(114 -116) = 57.47515 eV 3 --> E L_3 + e(117 -117) = 57.59320 eV 1 --> A_1 L_1 + e(118 -120) = 57.72931 eV 3 --> A_1 L_1 + e(118 -120) = 57.72931 eV 3 --> E L_3 + e(121 -121) = 58.94069 eV 1 --> A_1 L_1 + e(122 -123) = 59.27313 eV 2 --> E L_3 + e(124 -125) = 59.41239 eV 2 --> E L_3 + e(126 -128) = 59.80612 eV 3 --> A_2 L_2 + e(126 -128) = 59.80612 eV 3 --> E L_3 + e(129 -131) = 61.32286 eV 3 --> A_1 L_1 + e(129 -131) = 61.32286 eV 3 --> E L_3 + e(132 -134) = 62.60824 eV 3 --> A_2 L_2 + e(132 -134) = 62.60824 eV 3 --> E L_3 + e(135 -137) = 63.28369 eV 3 --> A_1 L_1 + e(135 -137) = 63.28369 eV 3 --> E L_3 + e(138 -140) = 64.62942 eV 3 --> A_1 L_1 + e(138 -140) = 64.62942 eV 3 --> E L_3 + e(141 -141) = 64.83668 eV 1 --> A_1 L_1 + e(142 -144) = 65.93213 eV 3 --> A_1 L_1 + e(142 -144) = 65.93213 eV 3 --> E L_3 + e(145 -147) = 68.49777 eV 3 --> A_1 L_1 + e(145 -147) = 68.49777 eV 3 --> E L_3 + e(148 -150) = 69.33308 eV 3 --> A_2 L_2 + e(148 -150) = 69.33308 eV 3 --> E L_3 + e(151 -153) = 69.34882 eV 3 --> A_1 L_1 + e(151 -153) = 69.34882 eV 3 --> E L_3 + e(154 -156) = 69.62555 eV 3 --> A_2 L_2 + e(154 -156) = 69.62555 eV 3 --> E L_3 + e(157 -159) = 71.35251 eV 3 --> A_1 L_1 + e(157 -159) = 71.35251 eV 3 --> E L_3 + e(160 -160) = 71.60974 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.15000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.49216 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.79994 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37935 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37935 eV 3 --> E L_3 + e( 6 - 8) = -1.35377 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.35377 eV 3 --> E L_3 + e( 9 - 11) = 1.12726 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.12726 eV 3 --> E L_3 + e( 12 - 14) = 3.01844 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.01844 eV 3 --> E L_3 + e( 15 - 15) = 3.46990 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.79946 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.79946 eV 3 --> E L_3 + e( 19 - 21) = 7.61370 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.61370 eV 3 --> E L_3 + e( 22 - 24) = 8.74008 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.74008 eV 3 --> E L_3 + e( 25 - 27) = 9.59824 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.59824 eV 3 --> E L_3 + e( 28 - 28) = 10.18552 eV 1 --> A_1 L_1 + e( 29 - 30) = 10.97853 eV 2 --> E L_3 + e( 31 - 32) = 12.52641 eV 2 --> E L_3 + e( 33 - 35) = 18.57718 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.57718 eV 3 --> E L_3 + e( 36 - 37) = 20.17073 eV 2 --> E L_3 + e( 38 - 38) = 20.62980 eV 1 --> A_1 L_1 + e( 39 - 41) = 20.74989 eV 3 --> A_1 L_1 + e( 39 - 41) = 20.74989 eV 3 --> E L_3 + e( 42 - 44) = 21.23674 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.23674 eV 3 --> E L_3 + e( 45 - 46) = 21.77153 eV 2 --> E L_3 + e( 47 - 47) = 22.04953 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.78932 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.78932 eV 3 --> E L_3 + e( 51 - 53) = 24.26522 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.26522 eV 3 --> E L_3 + e( 54 - 54) = 27.23675 eV 1 --> A_1 L_1 + e( 55 - 57) = 28.13461 eV 3 --> A_1 L_1 + e( 55 - 57) = 28.13461 eV 3 --> E L_3 + e( 58 - 60) = 28.61447 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.61447 eV 3 --> E L_3 + e( 61 - 61) = 28.75153 eV 1 --> A_1 L_1 + e( 62 - 64) = 28.94385 eV 3 --> A_1 L_1 + e( 62 - 64) = 28.94385 eV 3 --> E L_3 + e( 65 - 65) = 33.53616 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.69428 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.69428 eV 3 --> E L_3 + e( 69 - 69) = 34.42261 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.86648 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.86648 eV 3 --> E L_3 + e( 73 - 74) = 36.61818 eV 2 --> E L_3 + e( 75 - 77) = 36.85449 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.85449 eV 3 --> E L_3 + e( 78 - 79) = 37.06367 eV 2 --> E L_3 + e( 80 - 82) = 37.30742 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.30742 eV 3 --> E L_3 + e( 83 - 83) = 38.59023 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.43329 eV 1 --> A_1 L_1 + e( 85 - 87) = 39.97574 eV 3 --> A_2 L_2 + e( 85 - 87) = 39.97574 eV 3 --> E L_3 + e( 88 - 90) = 40.89343 eV 3 --> A_1 L_1 + e( 88 - 90) = 40.89343 eV 3 --> E L_3 + e( 91 - 93) = 42.98388 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.98388 eV 3 --> E L_3 + e( 94 - 96) = 47.10463 eV 3 --> A_1 L_1 + e( 94 - 96) = 47.10463 eV 3 --> E L_3 + e( 97 - 98) = 47.16087 eV 2 --> E L_3 + e( 99 -101) = 48.55640 eV 3 --> A_2 L_2 + e( 99 -101) = 48.55640 eV 3 --> E L_3 + e(102 -104) = 50.67345 eV 3 --> A_2 L_2 + e(102 -104) = 50.67345 eV 3 --> E L_3 + e(105 -106) = 51.93329 eV 2 --> E L_3 + e(107 -107) = 52.37213 eV 1 --> A_1 L_1 + e(108 -110) = 52.84033 eV 3 --> A_1 L_1 + e(108 -110) = 52.84033 eV 3 --> E L_3 + e(111 -113) = 54.68603 eV 3 --> A_1 L_1 + e(111 -113) = 54.68603 eV 3 --> E L_3 + e(114 -114) = 57.48482 eV 1 --> A_1 L_1 + e(115 -117) = 57.55028 eV 3 --> A_1 L_1 + e(115 -117) = 57.55028 eV 3 --> E L_3 + e(118 -120) = 57.75034 eV 3 --> A_2 L_2 + e(118 -120) = 57.75034 eV 3 --> E L_3 + e(121 -122) = 58.74434 eV 2 --> E L_3 + e(123 -123) = 58.78872 eV 1 --> A_1 L_1 + e(124 -125) = 59.24326 eV 2 --> E L_3 + e(126 -128) = 59.93063 eV 3 --> A_2 L_2 + e(126 -128) = 59.93063 eV 3 --> E L_3 + e(129 -131) = 61.13689 eV 3 --> A_1 L_1 + e(129 -131) = 61.13689 eV 3 --> E L_3 + e(132 -134) = 62.32245 eV 3 --> A_2 L_2 + e(132 -134) = 62.32245 eV 3 --> E L_3 + e(135 -137) = 63.34815 eV 3 --> A_1 L_1 + e(135 -137) = 63.34815 eV 3 --> E L_3 + e(138 -138) = 64.27845 eV 1 --> A_1 L_1 + e(139 -141) = 64.69359 eV 3 --> A_1 L_1 + e(139 -141) = 64.69359 eV 3 --> E L_3 + e(142 -144) = 65.83661 eV 3 --> A_1 L_1 + e(142 -144) = 65.83661 eV 3 --> E L_3 + e(145 -147) = 68.30706 eV 3 --> A_1 L_1 + e(145 -147) = 68.30706 eV 3 --> E L_3 + e(148 -150) = 69.32858 eV 3 --> A_2 L_2 + e(148 -150) = 69.32858 eV 3 --> E L_3 + e(151 -153) = 69.54604 eV 3 --> A_1 L_1 + e(151 -153) = 69.54604 eV 3 --> E L_3 + e(154 -156) = 69.77014 eV 3 --> A_2 L_2 + e(154 -156) = 69.77014 eV 3 --> E L_3 + e(157 -159) = 71.36652 eV 3 --> A_1 L_1 + e(157 -159) = 71.36652 eV 3 --> E L_3 + e(160 -160) = 71.65133 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.15833, 0.15833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.42142 eV 1 --> A_1 L_1 + e( 2 - 2) = -4.95054 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.37056 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.37056 eV 3 --> E L_3 + e( 6 - 8) = -1.43322 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.43322 eV 3 --> E L_3 + e( 9 - 11) = 1.23933 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.23933 eV 3 --> E L_3 + e( 12 - 14) = 3.09450 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.09450 eV 3 --> E L_3 + e( 15 - 15) = 3.73437 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.75175 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.75175 eV 3 --> E L_3 + e( 19 - 21) = 7.67379 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.67379 eV 3 --> E L_3 + e( 22 - 24) = 8.56804 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.56804 eV 3 --> E L_3 + e( 25 - 27) = 9.50759 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.50759 eV 3 --> E L_3 + e( 28 - 28) = 9.91174 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.02281 eV 2 --> E L_3 + e( 31 - 32) = 12.45085 eV 2 --> E L_3 + e( 33 - 35) = 18.63898 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.63898 eV 3 --> E L_3 + e( 36 - 37) = 20.26856 eV 2 --> E L_3 + e( 38 - 40) = 20.64389 eV 3 --> A_1 L_1 + e( 38 - 40) = 20.64389 eV 3 --> E L_3 + e( 41 - 41) = 20.73013 eV 1 --> A_1 L_1 + e( 42 - 44) = 21.51516 eV 3 --> A_1 L_1 + e( 42 - 44) = 21.51516 eV 3 --> E L_3 + e( 45 - 46) = 21.74649 eV 2 --> E L_3 + e( 47 - 47) = 22.02248 eV 1 --> A_1 L_1 + e( 48 - 50) = 23.97610 eV 3 --> A_2 L_2 + e( 48 - 50) = 23.97610 eV 3 --> E L_3 + e( 51 - 53) = 24.45944 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.45944 eV 3 --> E L_3 + e( 54 - 54) = 27.29513 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.93637 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.93637 eV 3 --> E L_3 + e( 58 - 60) = 28.44340 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.44340 eV 3 --> E L_3 + e( 61 - 61) = 28.70472 eV 1 --> A_1 L_1 + e( 62 - 64) = 28.79582 eV 3 --> A_1 L_1 + e( 62 - 64) = 28.79582 eV 3 --> E L_3 + e( 65 - 65) = 33.60400 eV 1 --> A_1 L_1 + e( 66 - 68) = 33.63354 eV 3 --> A_1 L_1 + e( 66 - 68) = 33.63354 eV 3 --> E L_3 + e( 69 - 69) = 34.38286 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.74756 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.74756 eV 3 --> E L_3 + e( 73 - 74) = 36.49526 eV 2 --> E L_3 + e( 75 - 77) = 36.86638 eV 3 --> A_1 L_1 + e( 75 - 77) = 36.86638 eV 3 --> E L_3 + e( 78 - 79) = 36.91632 eV 2 --> E L_3 + e( 80 - 82) = 37.27602 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.27602 eV 3 --> E L_3 + e( 83 - 83) = 38.63587 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.34829 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.04033 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.04033 eV 3 --> E L_3 + e( 88 - 90) = 41.13920 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.13920 eV 3 --> E L_3 + e( 91 - 93) = 42.79234 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.79234 eV 3 --> E L_3 + e( 94 - 96) = 47.04503 eV 3 --> A_1 L_1 + e( 94 - 96) = 47.04503 eV 3 --> E L_3 + e( 97 - 98) = 47.58308 eV 2 --> E L_3 + e( 99 -101) = 48.64566 eV 3 --> A_2 L_2 + e( 99 -101) = 48.64566 eV 3 --> E L_3 + e(102 -104) = 50.62531 eV 3 --> A_2 L_2 + e(102 -104) = 50.62531 eV 3 --> E L_3 + e(105 -106) = 52.28679 eV 2 --> E L_3 + e(107 -107) = 52.76483 eV 1 --> A_1 L_1 + e(108 -110) = 53.25181 eV 3 --> A_1 L_1 + e(108 -110) = 53.25181 eV 3 --> E L_3 + e(111 -113) = 54.50755 eV 3 --> A_1 L_1 + e(111 -113) = 54.50755 eV 3 --> E L_3 + e(114 -116) = 57.36585 eV 3 --> A_1 L_1 + e(114 -116) = 57.36585 eV 3 --> E L_3 + e(117 -117) = 57.38725 eV 1 --> A_1 L_1 + e(118 -120) = 57.97719 eV 3 --> A_2 L_2 + e(118 -120) = 57.97719 eV 3 --> E L_3 + e(121 -122) = 58.21864 eV 2 --> E L_3 + e(123 -123) = 58.63488 eV 1 --> A_1 L_1 + e(124 -125) = 59.05687 eV 2 --> E L_3 + e(126 -128) = 60.12727 eV 3 --> A_2 L_2 + e(126 -128) = 60.12727 eV 3 --> E L_3 + e(129 -131) = 60.93346 eV 3 --> A_1 L_1 + e(129 -131) = 60.93346 eV 3 --> E L_3 + e(132 -134) = 62.04245 eV 3 --> A_2 L_2 + e(132 -134) = 62.04245 eV 3 --> E L_3 + e(135 -137) = 63.41803 eV 3 --> A_1 L_1 + e(135 -137) = 63.41803 eV 3 --> E L_3 + e(138 -138) = 63.72071 eV 1 --> A_1 L_1 + e(139 -141) = 64.76843 eV 3 --> A_1 L_1 + e(139 -141) = 64.76843 eV 3 --> E L_3 + e(142 -144) = 65.73716 eV 3 --> A_1 L_1 + e(142 -144) = 65.73716 eV 3 --> E L_3 + e(145 -147) = 68.11224 eV 3 --> A_1 L_1 + e(145 -147) = 68.11224 eV 3 --> E L_3 + e(148 -150) = 69.00971 eV 3 --> A_2 L_2 + e(148 -150) = 69.00971 eV 3 --> E L_3 + e(151 -153) = 69.74203 eV 3 --> A_1 L_1 + e(151 -153) = 69.74203 eV 3 --> E L_3 + e(154 -156) = 70.21169 eV 3 --> A_2 L_2 + e(154 -156) = 70.21169 eV 3 --> E L_3 + e(157 -159) = 71.38317 eV 3 --> A_1 L_1 + e(157 -159) = 71.38317 eV 3 --> E L_3 + e(160 -160) = 71.69789 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.16667, 0.16667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.34693 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.09830 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.35942 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.35942 eV 3 --> E L_3 + e( 6 - 8) = -1.50936 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.50936 eV 3 --> E L_3 + e( 9 - 11) = 1.35450 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.35450 eV 3 --> E L_3 + e( 12 - 14) = 3.15006 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.15006 eV 3 --> E L_3 + e( 15 - 15) = 4.00166 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.72420 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.72420 eV 3 --> E L_3 + e( 19 - 21) = 7.73659 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.73659 eV 3 --> E L_3 + e( 22 - 24) = 8.39272 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.39272 eV 3 --> E L_3 + e( 25 - 27) = 9.41391 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.41391 eV 3 --> E L_3 + e( 28 - 28) = 9.63485 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.06932 eV 2 --> E L_3 + e( 31 - 32) = 12.37499 eV 2 --> E L_3 + e( 33 - 35) = 18.70412 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.70412 eV 3 --> E L_3 + e( 36 - 37) = 20.36605 eV 2 --> E L_3 + e( 38 - 40) = 20.53717 eV 3 --> A_1 L_1 + e( 38 - 40) = 20.53717 eV 3 --> E L_3 + e( 41 - 41) = 20.82664 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.71825 eV 2 --> E L_3 + e( 44 - 46) = 21.80070 eV 3 --> A_1 L_1 + e( 44 - 46) = 21.80070 eV 3 --> E L_3 + e( 47 - 47) = 21.99348 eV 1 --> A_1 L_1 + e( 48 - 50) = 24.16756 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.16756 eV 3 --> E L_3 + e( 51 - 53) = 24.65721 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.65721 eV 3 --> E L_3 + e( 54 - 54) = 27.35582 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.71841 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.71841 eV 3 --> E L_3 + e( 58 - 60) = 28.26578 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.26578 eV 3 --> E L_3 + e( 61 - 63) = 28.63885 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.63885 eV 3 --> E L_3 + e( 64 - 64) = 28.65485 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.58485 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.58485 eV 3 --> E L_3 + e( 68 - 68) = 33.66933 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.34682 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.63205 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.63205 eV 3 --> E L_3 + e( 73 - 74) = 36.38408 eV 2 --> E L_3 + e( 75 - 76) = 36.77694 eV 2 --> E L_3 + e( 77 - 79) = 36.87854 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.87854 eV 3 --> E L_3 + e( 80 - 82) = 37.24366 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.24366 eV 3 --> E L_3 + e( 83 - 83) = 38.67628 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.27050 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.10872 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.10872 eV 3 --> E L_3 + e( 88 - 90) = 41.39748 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.39748 eV 3 --> E L_3 + e( 91 - 93) = 42.60612 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.60612 eV 3 --> E L_3 + e( 94 - 96) = 46.94897 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.94897 eV 3 --> E L_3 + e( 97 - 98) = 48.01099 eV 2 --> E L_3 + e( 99 -101) = 48.73785 eV 3 --> A_2 L_2 + e( 99 -101) = 48.73785 eV 3 --> E L_3 + e(102 -104) = 50.57165 eV 3 --> A_2 L_2 + e(102 -104) = 50.57165 eV 3 --> E L_3 + e(105 -106) = 52.64144 eV 2 --> E L_3 + e(107 -107) = 53.16764 eV 1 --> A_1 L_1 + e(108 -110) = 53.66237 eV 3 --> A_1 L_1 + e(108 -110) = 53.66237 eV 3 --> E L_3 + e(111 -113) = 54.37651 eV 3 --> A_1 L_1 + e(111 -113) = 54.37651 eV 3 --> E L_3 + e(114 -116) = 57.17863 eV 3 --> A_1 L_1 + e(114 -116) = 57.17863 eV 3 --> E L_3 + e(117 -117) = 57.30132 eV 1 --> A_1 L_1 + e(118 -119) = 57.69678 eV 2 --> E L_3 + e(120 -122) = 58.15835 eV 3 --> A_2 L_2 + e(120 -122) = 58.15835 eV 3 --> E L_3 + e(123 -123) = 58.48460 eV 1 --> A_1 L_1 + e(124 -125) = 58.85758 eV 2 --> E L_3 + e(126 -128) = 60.39296 eV 3 --> A_2 L_2 + e(126 -128) = 60.39296 eV 3 --> E L_3 + e(129 -131) = 60.71443 eV 3 --> A_1 L_1 + e(129 -131) = 60.71443 eV 3 --> E L_3 + e(132 -134) = 61.76686 eV 3 --> A_2 L_2 + e(132 -134) = 61.76686 eV 3 --> E L_3 + e(135 -135) = 63.16501 eV 1 --> A_1 L_1 + e(136 -138) = 63.49351 eV 3 --> A_1 L_1 + e(136 -138) = 63.49351 eV 3 --> E L_3 + e(139 -141) = 64.85273 eV 3 --> A_1 L_1 + e(139 -141) = 64.85273 eV 3 --> E L_3 + e(142 -144) = 65.63391 eV 3 --> A_1 L_1 + e(142 -144) = 65.63391 eV 3 --> E L_3 + e(145 -147) = 67.91547 eV 3 --> A_1 L_1 + e(145 -147) = 67.91547 eV 3 --> E L_3 + e(148 -150) = 68.67109 eV 3 --> A_2 L_2 + e(148 -150) = 68.67109 eV 3 --> E L_3 + e(151 -153) = 69.93428 eV 3 --> A_1 L_1 + e(151 -153) = 69.93428 eV 3 --> E L_3 + e(154 -156) = 70.65726 eV 3 --> A_2 L_2 + e(154 -156) = 70.65726 eV 3 --> E L_3 + e(157 -159) = 71.40306 eV 3 --> A_1 L_1 + e(157 -159) = 71.40306 eV 3 --> E L_3 + e(160 -160) = 71.75027 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.17500, 0.17500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.26868 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.24308 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.34538 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.34538 eV 3 --> E L_3 + e( 6 - 8) = -1.58223 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.58223 eV 3 --> E L_3 + e( 9 - 11) = 1.47272 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.47272 eV 3 --> E L_3 + e( 12 - 14) = 3.18251 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.18251 eV 3 --> E L_3 + e( 15 - 15) = 4.27157 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.72027 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.72027 eV 3 --> E L_3 + e( 19 - 21) = 7.80215 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.80215 eV 3 --> E L_3 + e( 22 - 24) = 8.21669 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.21669 eV 3 --> E L_3 + e( 25 - 27) = 9.32300 eV 3 --> A_2 L_2 + e( 25 - 27) = 9.32300 eV 3 --> E L_3 + e( 28 - 28) = 9.35539 eV 1 --> A_1 L_1 + e( 29 - 30) = 11.11802 eV 2 --> E L_3 + e( 31 - 32) = 12.29909 eV 2 --> E L_3 + e( 33 - 35) = 18.77247 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.77247 eV 3 --> E L_3 + e( 36 - 38) = 20.43175 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.43175 eV 3 --> E L_3 + e( 39 - 40) = 20.46273 eV 2 --> E L_3 + e( 41 - 41) = 20.91919 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.68658 eV 2 --> E L_3 + e( 44 - 44) = 21.96244 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.09248 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.09248 eV 3 --> E L_3 + e( 48 - 50) = 24.36456 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.36456 eV 3 --> E L_3 + e( 51 - 53) = 24.85989 eV 3 --> A_1 L_1 + e( 51 - 53) = 24.85989 eV 3 --> E L_3 + e( 54 - 54) = 27.41864 eV 1 --> A_1 L_1 + e( 55 - 57) = 27.48698 eV 3 --> A_1 L_1 + e( 55 - 57) = 27.48698 eV 3 --> E L_3 + e( 58 - 60) = 28.08241 eV 3 --> A_2 L_2 + e( 58 - 60) = 28.08241 eV 3 --> E L_3 + e( 61 - 63) = 28.47477 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.47477 eV 3 --> E L_3 + e( 64 - 64) = 28.60205 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.55247 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.55247 eV 3 --> E L_3 + e( 68 - 68) = 33.73155 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.31427 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.52071 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.52071 eV 3 --> E L_3 + e( 73 - 74) = 36.28487 eV 2 --> E L_3 + e( 75 - 76) = 36.64632 eV 2 --> E L_3 + e( 77 - 79) = 36.89115 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.89115 eV 3 --> E L_3 + e( 80 - 82) = 37.21651 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.21651 eV 3 --> E L_3 + e( 83 - 83) = 38.71152 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.20024 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.18337 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.18337 eV 3 --> E L_3 + e( 88 - 90) = 41.66788 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.66788 eV 3 --> E L_3 + e( 91 - 93) = 42.42554 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.42554 eV 3 --> E L_3 + e( 94 - 96) = 46.81541 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.81541 eV 3 --> E L_3 + e( 97 - 98) = 48.44449 eV 2 --> E L_3 + e( 99 -101) = 48.83311 eV 3 --> A_2 L_2 + e( 99 -101) = 48.83311 eV 3 --> E L_3 + e(102 -104) = 50.51230 eV 3 --> A_2 L_2 + e(102 -104) = 50.51230 eV 3 --> E L_3 + e(105 -106) = 52.99547 eV 2 --> E L_3 + e(107 -107) = 53.57984 eV 1 --> A_1 L_1 + e(108 -110) = 54.07187 eV 3 --> A_1 L_1 + e(108 -110) = 54.07187 eV 3 --> E L_3 + e(111 -113) = 54.29255 eV 3 --> A_1 L_1 + e(111 -113) = 54.29255 eV 3 --> E L_3 + e(114 -116) = 56.99320 eV 3 --> A_1 L_1 + e(114 -116) = 56.99320 eV 3 --> E L_3 + e(117 -118) = 57.17975 eV 2 --> E L_3 + e(119 -119) = 57.22769 eV 1 --> A_1 L_1 + e(120 -122) = 58.30448 eV 3 --> A_2 L_2 + e(120 -122) = 58.30448 eV 3 --> E L_3 + e(123 -123) = 58.33930 eV 1 --> A_1 L_1 + e(124 -125) = 58.64537 eV 2 --> E L_3 + e(126 -128) = 60.47997 eV 3 --> A_1 L_1 + e(126 -128) = 60.47997 eV 3 --> E L_3 + e(129 -131) = 60.71638 eV 3 --> A_2 L_2 + e(129 -131) = 60.71638 eV 3 --> E L_3 + e(132 -134) = 61.50172 eV 3 --> A_2 L_2 + e(132 -134) = 61.50172 eV 3 --> E L_3 + e(135 -135) = 62.61264 eV 1 --> A_1 L_1 + e(136 -138) = 63.57440 eV 3 --> A_1 L_1 + e(136 -138) = 63.57440 eV 3 --> E L_3 + e(139 -141) = 64.94590 eV 3 --> A_1 L_1 + e(139 -141) = 64.94590 eV 3 --> E L_3 + e(142 -144) = 65.52980 eV 3 --> A_1 L_1 + e(142 -144) = 65.52980 eV 3 --> E L_3 + e(145 -147) = 67.71872 eV 3 --> A_1 L_1 + e(145 -147) = 67.71872 eV 3 --> E L_3 + e(148 -150) = 68.31779 eV 3 --> A_2 L_2 + e(148 -150) = 68.31779 eV 3 --> E L_3 + e(151 -153) = 70.12322 eV 3 --> A_1 L_1 + e(151 -153) = 70.12322 eV 3 --> E L_3 + e(154 -156) = 71.10666 eV 3 --> A_2 L_2 + e(154 -156) = 71.10666 eV 3 --> E L_3 + e(157 -159) = 71.43115 eV 3 --> A_1 L_1 + e(157 -159) = 71.43115 eV 3 --> E L_3 + e(160 -160) = 71.80929 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.18333, 0.18333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.18670 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.38479 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.32864 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.32864 eV 3 --> E L_3 + e( 6 - 8) = -1.65135 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.65135 eV 3 --> E L_3 + e( 9 - 11) = 1.59323 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.59323 eV 3 --> E L_3 + e( 12 - 14) = 3.19043 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.19043 eV 3 --> E L_3 + e( 15 - 15) = 4.54390 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.74085 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.74085 eV 3 --> E L_3 + e( 19 - 21) = 7.87049 eV 3 --> A_2 L_2 + e( 19 - 21) = 7.87049 eV 3 --> E L_3 + e( 22 - 24) = 8.03815 eV 3 --> A_1 L_1 + e( 22 - 24) = 8.03815 eV 3 --> E L_3 + e( 25 - 25) = 9.07382 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.23029 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.23029 eV 3 --> E L_3 + e( 29 - 30) = 11.16888 eV 2 --> E L_3 + e( 31 - 32) = 12.22339 eV 2 --> E L_3 + e( 33 - 35) = 18.84389 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.84389 eV 3 --> E L_3 + e( 36 - 38) = 20.32670 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.32670 eV 3 --> E L_3 + e( 39 - 40) = 20.55811 eV 2 --> E L_3 + e( 41 - 41) = 21.00769 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.65131 eV 2 --> E L_3 + e( 44 - 44) = 21.92925 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.38916 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.38916 eV 3 --> E L_3 + e( 48 - 50) = 24.56597 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.56597 eV 3 --> E L_3 + e( 51 - 53) = 25.06574 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.06574 eV 3 --> E L_3 + e( 54 - 56) = 27.23862 eV 3 --> A_1 L_1 + e( 54 - 56) = 27.23862 eV 3 --> E L_3 + e( 57 - 57) = 27.48338 eV 1 --> A_1 L_1 + e( 58 - 60) = 27.89341 eV 3 --> A_2 L_2 + e( 58 - 60) = 27.89341 eV 3 --> E L_3 + e( 61 - 63) = 28.30439 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.30439 eV 3 --> E L_3 + e( 64 - 64) = 28.54644 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.53317 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.53317 eV 3 --> E L_3 + e( 68 - 68) = 33.79013 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.28490 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.41500 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.41500 eV 3 --> E L_3 + e( 73 - 74) = 36.19786 eV 2 --> E L_3 + e( 75 - 76) = 36.52516 eV 2 --> E L_3 + e( 77 - 79) = 36.90580 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.90580 eV 3 --> E L_3 + e( 80 - 82) = 37.19150 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.19150 eV 3 --> E L_3 + e( 83 - 83) = 38.74180 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.13770 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.26266 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.26266 eV 3 --> E L_3 + e( 88 - 90) = 41.94908 eV 3 --> A_1 L_1 + e( 88 - 90) = 41.94908 eV 3 --> E L_3 + e( 91 - 93) = 42.25098 eV 3 --> A_2 L_2 + e( 91 - 93) = 42.25098 eV 3 --> E L_3 + e( 94 - 96) = 46.64588 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.64588 eV 3 --> E L_3 + e( 97 - 98) = 48.88346 eV 2 --> E L_3 + e( 99 -101) = 48.93078 eV 3 --> A_2 L_2 + e( 99 -101) = 48.93078 eV 3 --> E L_3 + e(102 -104) = 50.44713 eV 3 --> A_2 L_2 + e(102 -104) = 50.44713 eV 3 --> E L_3 + e(105 -106) = 53.34643 eV 2 --> E L_3 + e(107 -107) = 54.00060 eV 1 --> A_1 L_1 + e(108 -110) = 54.25398 eV 3 --> A_1 L_1 + e(108 -110) = 54.25398 eV 3 --> E L_3 + e(111 -113) = 54.47441 eV 3 --> A_1 L_1 + e(111 -113) = 54.47441 eV 3 --> E L_3 + e(114 -115) = 56.66923 eV 2 --> E L_3 + e(116 -118) = 56.80983 eV 3 --> A_1 L_1 + e(116 -118) = 56.80983 eV 3 --> E L_3 + e(119 -119) = 57.16678 eV 1 --> A_1 L_1 + e(120 -120) = 58.20051 eV 1 --> A_1 L_1 + e(121 -122) = 58.42030 eV 2 --> E L_3 + e(123 -125) = 58.42913 eV 3 --> A_2 L_2 + e(123 -125) = 58.42913 eV 3 --> E L_3 + e(126 -128) = 60.23023 eV 3 --> A_1 L_1 + e(126 -128) = 60.23023 eV 3 --> E L_3 + e(129 -131) = 61.08324 eV 3 --> A_2 L_2 + e(129 -131) = 61.08324 eV 3 --> E L_3 + e(132 -134) = 61.24289 eV 3 --> A_2 L_2 + e(132 -134) = 61.24289 eV 3 --> E L_3 + e(135 -135) = 62.06472 eV 1 --> A_1 L_1 + e(136 -138) = 63.65961 eV 3 --> A_1 L_1 + e(136 -138) = 63.65961 eV 3 --> E L_3 + e(139 -141) = 65.04704 eV 3 --> A_1 L_1 + e(139 -141) = 65.04704 eV 3 --> E L_3 + e(142 -144) = 65.42113 eV 3 --> A_1 L_1 + e(142 -144) = 65.42113 eV 3 --> E L_3 + e(145 -147) = 67.52316 eV 3 --> A_1 L_1 + e(145 -147) = 67.52316 eV 3 --> E L_3 + e(148 -150) = 67.94840 eV 3 --> A_2 L_2 + e(148 -150) = 67.94840 eV 3 --> E L_3 + e(151 -153) = 70.30655 eV 3 --> A_1 L_1 + e(151 -153) = 70.30655 eV 3 --> E L_3 + e(154 -156) = 71.46121 eV 3 --> A_1 L_1 + e(154 -156) = 71.46121 eV 3 --> E L_3 + e(157 -159) = 71.55924 eV 3 --> A_2 L_2 + e(157 -159) = 71.55924 eV 3 --> E L_3 + e(160 -160) = 71.87576 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.19167, 0.19167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.10145 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.52335 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.30924 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.30924 eV 3 --> E L_3 + e( 6 - 8) = -1.71740 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.71740 eV 3 --> E L_3 + e( 9 - 11) = 1.71567 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.71567 eV 3 --> E L_3 + e( 12 - 14) = 3.17386 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.17386 eV 3 --> E L_3 + e( 15 - 15) = 4.81847 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.78709 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.78709 eV 3 --> E L_3 + e( 19 - 21) = 7.85869 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.85869 eV 3 --> E L_3 + e( 22 - 24) = 7.94086 eV 3 --> A_2 L_2 + e( 22 - 24) = 7.94086 eV 3 --> E L_3 + e( 25 - 25) = 8.79029 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.13722 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.13722 eV 3 --> E L_3 + e( 29 - 30) = 11.22185 eV 2 --> E L_3 + e( 31 - 32) = 12.14781 eV 2 --> E L_3 + e( 33 - 35) = 18.91839 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.91839 eV 3 --> E L_3 + e( 36 - 38) = 20.22115 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.22115 eV 3 --> E L_3 + e( 39 - 40) = 20.64891 eV 2 --> E L_3 + e( 41 - 41) = 21.09147 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.61227 eV 2 --> E L_3 + e( 44 - 44) = 21.89382 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.69100 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.69100 eV 3 --> E L_3 + e( 48 - 50) = 24.77035 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.77035 eV 3 --> E L_3 + e( 51 - 53) = 25.27269 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.27269 eV 3 --> E L_3 + e( 54 - 56) = 26.97652 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.97652 eV 3 --> E L_3 + e( 57 - 57) = 27.54979 eV 1 --> A_1 L_1 + e( 58 - 60) = 27.69858 eV 3 --> A_2 L_2 + e( 58 - 60) = 27.69858 eV 3 --> E L_3 + e( 61 - 63) = 28.12629 eV 3 --> A_1 L_1 + e( 61 - 63) = 28.12629 eV 3 --> E L_3 + e( 64 - 64) = 28.48822 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.52606 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.52606 eV 3 --> E L_3 + e( 68 - 68) = 33.84246 eV 1 --> A_1 L_1 + e( 69 - 69) = 34.25830 eV 1 --> A_1 L_1 + e( 70 - 72) = 34.31605 eV 3 --> A_1 L_1 + e( 70 - 72) = 34.31605 eV 3 --> E L_3 + e( 73 - 74) = 36.12308 eV 2 --> E L_3 + e( 75 - 76) = 36.41411 eV 2 --> E L_3 + e( 77 - 79) = 36.91857 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.91857 eV 3 --> E L_3 + e( 80 - 82) = 37.16698 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.16698 eV 3 --> E L_3 + e( 83 - 83) = 38.76746 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.08217 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.34603 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.34603 eV 3 --> E L_3 + e( 88 - 90) = 42.08229 eV 3 --> A_2 L_2 + e( 88 - 90) = 42.08229 eV 3 --> E L_3 + e( 91 - 93) = 42.24001 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.24001 eV 3 --> E L_3 + e( 94 - 96) = 46.44347 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.44347 eV 3 --> E L_3 + e( 97 - 99) = 49.03056 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.03056 eV 3 --> E L_3 + e(100 -101) = 49.32776 eV 2 --> E L_3 + e(102 -104) = 50.37605 eV 3 --> A_2 L_2 + e(102 -104) = 50.37605 eV 3 --> E L_3 + e(105 -106) = 53.69004 eV 2 --> E L_3 + e(107 -109) = 54.25735 eV 3 --> A_1 L_1 + e(107 -109) = 54.25735 eV 3 --> E L_3 + e(110 -110) = 54.42877 eV 1 --> A_1 L_1 + e(111 -113) = 54.85966 eV 3 --> A_1 L_1 + e(111 -113) = 54.85966 eV 3 --> E L_3 + e(114 -115) = 56.16870 eV 2 --> E L_3 + e(116 -118) = 56.63547 eV 3 --> A_1 L_1 + e(116 -118) = 56.63547 eV 3 --> E L_3 + e(119 -119) = 57.11878 eV 1 --> A_1 L_1 + e(120 -120) = 58.06709 eV 1 --> A_1 L_1 + e(121 -122) = 58.17403 eV 2 --> E L_3 + e(123 -125) = 58.54352 eV 3 --> A_2 L_2 + e(123 -125) = 58.54352 eV 3 --> E L_3 + e(126 -128) = 59.96642 eV 3 --> A_1 L_1 + e(126 -128) = 59.96642 eV 3 --> E L_3 + e(129 -131) = 60.99208 eV 3 --> A_2 L_2 + e(129 -131) = 60.99208 eV 3 --> E L_3 + e(132 -134) = 61.48070 eV 3 --> A_2 L_2 + e(132 -134) = 61.48070 eV 3 --> E L_3 + e(135 -135) = 61.52229 eV 1 --> A_1 L_1 + e(136 -138) = 63.75063 eV 3 --> A_1 L_1 + e(136 -138) = 63.75063 eV 3 --> E L_3 + e(139 -141) = 65.15581 eV 3 --> A_1 L_1 + e(139 -141) = 65.15581 eV 3 --> E L_3 + e(142 -144) = 65.30984 eV 3 --> A_1 L_1 + e(142 -144) = 65.30984 eV 3 --> E L_3 + e(145 -147) = 67.32998 eV 3 --> A_1 L_1 + e(145 -147) = 67.32998 eV 3 --> E L_3 + e(148 -150) = 67.56319 eV 3 --> A_2 L_2 + e(148 -150) = 67.56319 eV 3 --> E L_3 + e(151 -153) = 70.48325 eV 3 --> A_1 L_1 + e(151 -153) = 70.48325 eV 3 --> E L_3 + e(154 -156) = 71.49216 eV 3 --> A_1 L_1 + e(154 -156) = 71.49216 eV 3 --> E L_3 + e(157 -158) = 71.95051 eV 2 --> E L_3 + e(159 -160) = 72.01339 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.20000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.01205 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.65867 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.28680 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.28680 eV 3 --> E L_3 + e( 6 - 8) = -1.78048 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.78048 eV 3 --> E L_3 + e( 9 - 11) = 1.84008 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.84008 eV 3 --> E L_3 + e( 12 - 14) = 3.13450 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.13450 eV 3 --> E L_3 + e( 15 - 15) = 5.09509 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.85826 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.85826 eV 3 --> E L_3 + e( 19 - 21) = 7.67896 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.67896 eV 3 --> E L_3 + e( 22 - 24) = 8.01418 eV 3 --> A_2 L_2 + e( 22 - 24) = 8.01418 eV 3 --> E L_3 + e( 25 - 25) = 8.50574 eV 1 --> A_1 L_1 + e( 26 - 28) = 9.04424 eV 3 --> A_2 L_2 + e( 26 - 28) = 9.04424 eV 3 --> E L_3 + e( 29 - 30) = 11.27689 eV 2 --> E L_3 + e( 31 - 32) = 12.07314 eV 2 --> E L_3 + e( 33 - 35) = 18.99588 eV 3 --> A_1 L_1 + e( 33 - 35) = 18.99588 eV 3 --> E L_3 + e( 36 - 38) = 20.11655 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.11655 eV 3 --> E L_3 + e( 39 - 40) = 20.74036 eV 2 --> E L_3 + e( 41 - 41) = 21.17188 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.56931 eV 2 --> E L_3 + e( 44 - 44) = 21.85602 eV 1 --> A_1 L_1 + e( 45 - 47) = 22.99716 eV 3 --> A_1 L_1 + e( 45 - 47) = 22.99716 eV 3 --> E L_3 + e( 48 - 50) = 24.97778 eV 3 --> A_2 L_2 + e( 48 - 50) = 24.97778 eV 3 --> E L_3 + e( 51 - 53) = 25.48042 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.48042 eV 3 --> E L_3 + e( 54 - 56) = 26.70444 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.70444 eV 3 --> E L_3 + e( 57 - 59) = 27.50076 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.50076 eV 3 --> E L_3 + e( 60 - 60) = 27.61767 eV 1 --> A_1 L_1 + e( 61 - 63) = 27.94354 eV 3 --> A_1 L_1 + e( 61 - 63) = 27.94354 eV 3 --> E L_3 + e( 64 - 64) = 28.42758 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.53126 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.53126 eV 3 --> E L_3 + e( 68 - 68) = 33.89260 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.21882 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.21882 eV 3 --> E L_3 + e( 72 - 72) = 34.23398 eV 1 --> A_1 L_1 + e( 73 - 74) = 36.06102 eV 2 --> E L_3 + e( 75 - 76) = 36.31372 eV 2 --> E L_3 + e( 77 - 79) = 36.93248 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.93248 eV 3 --> E L_3 + e( 80 - 82) = 37.14631 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.14631 eV 3 --> E L_3 + e( 83 - 83) = 38.78899 eV 1 --> A_1 L_1 + e( 84 - 84) = 39.03477 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.43433 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.43433 eV 3 --> E L_3 + e( 88 - 90) = 41.91971 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.91971 eV 3 --> E L_3 + e( 91 - 93) = 42.53999 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.53999 eV 3 --> E L_3 + e( 94 - 96) = 46.21140 eV 3 --> A_1 L_1 + e( 94 - 96) = 46.21140 eV 3 --> E L_3 + e( 97 - 99) = 49.13205 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.13205 eV 3 --> E L_3 + e(100 -101) = 49.77729 eV 2 --> E L_3 + e(102 -104) = 50.29972 eV 3 --> A_2 L_2 + e(102 -104) = 50.29972 eV 3 --> E L_3 + e(105 -106) = 54.01568 eV 2 --> E L_3 + e(107 -109) = 54.29783 eV 3 --> A_1 L_1 + e(107 -109) = 54.29783 eV 3 --> E L_3 + e(110 -110) = 54.86305 eV 1 --> A_1 L_1 + e(111 -113) = 55.21404 eV 3 --> A_1 L_1 + e(111 -113) = 55.21404 eV 3 --> E L_3 + e(114 -115) = 55.68800 eV 2 --> E L_3 + e(116 -118) = 56.48679 eV 3 --> A_1 L_1 + e(116 -118) = 56.48679 eV 3 --> E L_3 + e(119 -119) = 57.08355 eV 1 --> A_1 L_1 + e(120 -121) = 57.92401 eV 2 --> E L_3 + e(122 -122) = 57.94729 eV 1 --> A_1 L_1 + e(123 -125) = 58.65659 eV 3 --> A_2 L_2 + e(123 -125) = 58.65659 eV 3 --> E L_3 + e(126 -128) = 59.68888 eV 3 --> A_1 L_1 + e(126 -128) = 59.68888 eV 3 --> E L_3 + e(129 -131) = 60.74992 eV 3 --> A_2 L_2 + e(129 -131) = 60.74992 eV 3 --> E L_3 + e(132 -132) = 60.98641 eV 1 --> A_1 L_1 + e(133 -135) = 61.89935 eV 3 --> A_2 L_2 + e(133 -135) = 61.89935 eV 3 --> E L_3 + e(136 -138) = 63.84632 eV 3 --> A_1 L_1 + e(136 -138) = 63.84632 eV 3 --> E L_3 + e(139 -141) = 65.19652 eV 3 --> A_1 L_1 + e(139 -141) = 65.19652 eV 3 --> E L_3 + e(142 -144) = 65.27179 eV 3 --> A_1 L_1 + e(142 -144) = 65.27179 eV 3 --> E L_3 + e(145 -147) = 67.14025 eV 3 --> A_1 L_1 + e(145 -147) = 67.14025 eV 3 --> E L_3 + e(148 -150) = 67.16477 eV 3 --> A_2 L_2 + e(148 -150) = 67.16477 eV 3 --> E L_3 + e(151 -153) = 70.65560 eV 3 --> A_1 L_1 + e(151 -153) = 70.65560 eV 3 --> E L_3 + e(154 -156) = 71.52222 eV 3 --> A_1 L_1 + e(154 -156) = 71.52222 eV 3 --> E L_3 + e(157 -158) = 72.03435 eV 2 --> E L_3 + e(159 -160) = 72.47052 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.20833, 0.20833 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.91902 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.79071 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.26168 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.26168 eV 3 --> E L_3 + e( 6 - 8) = -1.84029 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.84029 eV 3 --> E L_3 + e( 9 - 11) = 1.96495 eV 3 --> A_1 L_1 + e( 9 - 11) = 1.96495 eV 3 --> E L_3 + e( 12 - 14) = 3.07498 eV 3 --> A_1 L_1 + e( 12 - 14) = 3.07498 eV 3 --> E L_3 + e( 15 - 15) = 5.37317 eV 1 --> A_1 L_1 + e( 16 - 18) = 5.95114 eV 3 --> A_1 L_1 + e( 16 - 18) = 5.95114 eV 3 --> E L_3 + e( 19 - 21) = 7.49887 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.49887 eV 3 --> E L_3 + e( 22 - 24) = 8.08988 eV 3 --> A_2 L_2 + e( 22 - 24) = 8.08988 eV 3 --> E L_3 + e( 25 - 25) = 8.21966 eV 1 --> A_1 L_1 + e( 26 - 28) = 8.95160 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.95160 eV 3 --> E L_3 + e( 29 - 30) = 11.33379 eV 2 --> E L_3 + e( 31 - 32) = 11.99925 eV 2 --> E L_3 + e( 33 - 35) = 19.07625 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.07625 eV 3 --> E L_3 + e( 36 - 38) = 20.01268 eV 3 --> A_1 L_1 + e( 36 - 38) = 20.01268 eV 3 --> E L_3 + e( 39 - 40) = 20.82928 eV 2 --> E L_3 + e( 41 - 41) = 21.24826 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.52113 eV 2 --> E L_3 + e( 44 - 44) = 21.81499 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.30673 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.30673 eV 3 --> E L_3 + e( 48 - 50) = 25.18745 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.18745 eV 3 --> E L_3 + e( 51 - 53) = 25.68400 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.68400 eV 3 --> E L_3 + e( 54 - 56) = 26.42428 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.42428 eV 3 --> E L_3 + e( 57 - 59) = 27.29913 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.29913 eV 3 --> E L_3 + e( 60 - 60) = 27.68612 eV 1 --> A_1 L_1 + e( 61 - 63) = 27.75551 eV 3 --> A_1 L_1 + e( 61 - 63) = 27.75551 eV 3 --> E L_3 + e( 64 - 64) = 28.36469 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.54604 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.54604 eV 3 --> E L_3 + e( 68 - 68) = 33.93781 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.12683 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.12683 eV 3 --> E L_3 + e( 72 - 72) = 34.21076 eV 1 --> A_1 L_1 + e( 73 - 74) = 36.01167 eV 2 --> E L_3 + e( 75 - 76) = 36.22421 eV 2 --> E L_3 + e( 77 - 79) = 36.94689 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.94689 eV 3 --> E L_3 + e( 80 - 82) = 37.12413 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.12413 eV 3 --> E L_3 + e( 83 - 83) = 38.80550 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.99446 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.52758 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.52758 eV 3 --> E L_3 + e( 88 - 90) = 41.76328 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.76328 eV 3 --> E L_3 + e( 91 - 93) = 42.84710 eV 3 --> A_1 L_1 + e( 91 - 93) = 42.84710 eV 3 --> E L_3 + e( 94 - 96) = 45.95445 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.95445 eV 3 --> E L_3 + e( 97 - 99) = 49.23481 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.23481 eV 3 --> E L_3 + e(100 -102) = 50.21822 eV 3 --> A_2 L_2 + e(100 -102) = 50.21822 eV 3 --> E L_3 + e(103 -104) = 50.23185 eV 2 --> E L_3 + e(105 -106) = 54.28061 eV 2 --> E L_3 + e(107 -109) = 54.37094 eV 3 --> A_1 L_1 + e(107 -109) = 54.37094 eV 3 --> E L_3 + e(110 -111) = 55.26699 eV 2 --> E L_3 + e(112 -112) = 55.30029 eV 1 --> A_1 L_1 + e(113 -115) = 55.49016 eV 3 --> A_1 L_1 + e(113 -115) = 55.49016 eV 3 --> E L_3 + e(116 -118) = 56.41025 eV 3 --> A_1 L_1 + e(116 -118) = 56.41025 eV 3 --> E L_3 + e(119 -119) = 57.05850 eV 1 --> A_1 L_1 + e(120 -121) = 57.66201 eV 2 --> E L_3 + e(122 -122) = 57.84041 eV 1 --> A_1 L_1 + e(123 -125) = 58.77379 eV 3 --> A_2 L_2 + e(123 -125) = 58.77379 eV 3 --> E L_3 + e(126 -128) = 59.39807 eV 3 --> A_1 L_1 + e(126 -128) = 59.39807 eV 3 --> E L_3 + e(129 -129) = 60.45834 eV 1 --> A_1 L_1 + e(130 -132) = 60.51685 eV 3 --> A_2 L_2 + e(130 -132) = 60.51685 eV 3 --> E L_3 + e(133 -135) = 62.33221 eV 3 --> A_2 L_2 + e(133 -135) = 62.33221 eV 3 --> E L_3 + e(136 -138) = 63.94634 eV 3 --> A_1 L_1 + e(136 -138) = 63.94634 eV 3 --> E L_3 + e(139 -141) = 65.08000 eV 3 --> A_1 L_1 + e(139 -141) = 65.08000 eV 3 --> E L_3 + e(142 -144) = 65.39448 eV 3 --> A_1 L_1 + e(142 -144) = 65.39448 eV 3 --> E L_3 + e(145 -147) = 66.75441 eV 3 --> A_2 L_2 + e(145 -147) = 66.75441 eV 3 --> E L_3 + e(148 -150) = 66.95409 eV 3 --> A_1 L_1 + e(148 -150) = 66.95409 eV 3 --> E L_3 + e(151 -153) = 70.81968 eV 3 --> A_1 L_1 + e(151 -153) = 70.81968 eV 3 --> E L_3 + e(154 -156) = 71.54541 eV 3 --> A_1 L_1 + e(154 -156) = 71.54541 eV 3 --> E L_3 + e(157 -158) = 72.12550 eV 2 --> E L_3 + e(159 -160) = 72.92855 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.21667, 0.21667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.82224 eV 1 --> A_1 L_1 + e( 2 - 2) = -5.91937 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.23367 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.23367 eV 3 --> E L_3 + e( 6 - 8) = -1.89697 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.89697 eV 3 --> E L_3 + e( 9 - 11) = 2.09063 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.09063 eV 3 --> E L_3 + e( 12 - 14) = 2.99832 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.99832 eV 3 --> E L_3 + e( 15 - 15) = 5.65334 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.06183 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.06183 eV 3 --> E L_3 + e( 19 - 21) = 7.32001 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.32001 eV 3 --> E L_3 + e( 22 - 22) = 7.93356 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.16777 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.16777 eV 3 --> E L_3 + e( 26 - 28) = 8.85913 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.85913 eV 3 --> E L_3 + e( 29 - 30) = 11.39281 eV 2 --> E L_3 + e( 31 - 32) = 11.92633 eV 2 --> E L_3 + e( 33 - 35) = 19.15873 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.15873 eV 3 --> E L_3 + e( 36 - 38) = 19.91002 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.91002 eV 3 --> E L_3 + e( 39 - 40) = 20.91534 eV 2 --> E L_3 + e( 41 - 41) = 21.32073 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.46998 eV 2 --> E L_3 + e( 44 - 44) = 21.77206 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.61849 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.61849 eV 3 --> E L_3 + e( 48 - 50) = 25.39906 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.39906 eV 3 --> E L_3 + e( 51 - 53) = 25.86085 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.86085 eV 3 --> E L_3 + e( 54 - 56) = 26.15955 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.15955 eV 3 --> E L_3 + e( 57 - 59) = 27.09419 eV 3 --> A_2 L_2 + e( 57 - 59) = 27.09419 eV 3 --> E L_3 + e( 60 - 62) = 27.55938 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.55938 eV 3 --> E L_3 + e( 63 - 63) = 27.75609 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.29992 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.56992 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.56992 eV 3 --> E L_3 + e( 68 - 68) = 33.97903 eV 1 --> A_1 L_1 + e( 69 - 71) = 34.03715 eV 3 --> A_1 L_1 + e( 69 - 71) = 34.03715 eV 3 --> E L_3 + e( 72 - 72) = 34.18927 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.97517 eV 2 --> E L_3 + e( 75 - 76) = 36.14659 eV 2 --> E L_3 + e( 77 - 79) = 36.96028 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.96028 eV 3 --> E L_3 + e( 80 - 82) = 37.10182 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.10182 eV 3 --> E L_3 + e( 83 - 83) = 38.82079 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.96089 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.62580 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.62580 eV 3 --> E L_3 + e( 88 - 90) = 41.61295 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.61295 eV 3 --> E L_3 + e( 91 - 93) = 43.16005 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.16005 eV 3 --> E L_3 + e( 94 - 96) = 45.67657 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.67657 eV 3 --> E L_3 + e( 97 - 99) = 49.33838 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.33838 eV 3 --> E L_3 + e(100 -102) = 50.13198 eV 3 --> A_2 L_2 + e(100 -102) = 50.13198 eV 3 --> E L_3 + e(103 -104) = 50.69126 eV 2 --> E L_3 + e(105 -106) = 54.29996 eV 2 --> E L_3 + e(107 -109) = 54.47101 eV 3 --> A_1 L_1 + e(107 -109) = 54.47101 eV 3 --> E L_3 + e(110 -111) = 55.09370 eV 2 --> E L_3 + e(112 -114) = 55.59323 eV 3 --> A_1 L_1 + e(112 -114) = 55.59323 eV 3 --> E L_3 + e(115 -115) = 55.73686 eV 1 --> A_1 L_1 + e(116 -118) = 56.49878 eV 3 --> A_1 L_1 + e(116 -118) = 56.49878 eV 3 --> E L_3 + e(119 -119) = 57.04625 eV 1 --> A_1 L_1 + e(120 -121) = 57.38858 eV 2 --> E L_3 + e(122 -122) = 57.75338 eV 1 --> A_1 L_1 + e(123 -125) = 58.89852 eV 3 --> A_2 L_2 + e(123 -125) = 58.89852 eV 3 --> E L_3 + e(126 -128) = 59.09227 eV 3 --> A_1 L_1 + e(126 -128) = 59.09227 eV 3 --> E L_3 + e(129 -129) = 59.93978 eV 1 --> A_1 L_1 + e(130 -132) = 60.29307 eV 3 --> A_2 L_2 + e(130 -132) = 60.29307 eV 3 --> E L_3 + e(133 -135) = 62.77437 eV 3 --> A_2 L_2 + e(133 -135) = 62.77437 eV 3 --> E L_3 + e(136 -138) = 64.04910 eV 3 --> A_1 L_1 + e(136 -138) = 64.04910 eV 3 --> E L_3 + e(139 -141) = 64.96193 eV 3 --> A_1 L_1 + e(139 -141) = 64.96193 eV 3 --> E L_3 + e(142 -144) = 65.52357 eV 3 --> A_1 L_1 + e(142 -144) = 65.52357 eV 3 --> E L_3 + e(145 -147) = 66.33350 eV 3 --> A_2 L_2 + e(145 -147) = 66.33350 eV 3 --> E L_3 + e(148 -150) = 66.77253 eV 3 --> A_1 L_1 + e(148 -150) = 66.77253 eV 3 --> E L_3 + e(151 -153) = 70.97073 eV 3 --> A_1 L_1 + e(151 -153) = 70.97073 eV 3 --> E L_3 + e(154 -156) = 71.55941 eV 3 --> A_1 L_1 + e(154 -156) = 71.55941 eV 3 --> E L_3 + e(157 -158) = 72.23005 eV 2 --> E L_3 + e(159 -160) = 73.04663 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.22500, 0.22500 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.72182 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.04429 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.20255 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.20255 eV 3 --> E L_3 + e( 6 - 8) = -1.95025 eV 3 --> A_1 L_1 + e( 6 - 8) = -1.95025 eV 3 --> E L_3 + e( 9 - 11) = 2.21619 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.21619 eV 3 --> E L_3 + e( 12 - 14) = 2.90837 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.90837 eV 3 --> E L_3 + e( 15 - 15) = 5.93605 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.18954 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.18954 eV 3 --> E L_3 + e( 19 - 21) = 7.14375 eV 3 --> A_1 L_1 + e( 19 - 21) = 7.14375 eV 3 --> E L_3 + e( 22 - 22) = 7.64714 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.24895 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.24895 eV 3 --> E L_3 + e( 26 - 28) = 8.76795 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.76795 eV 3 --> E L_3 + e( 29 - 30) = 11.45400 eV 2 --> E L_3 + e( 31 - 32) = 11.85452 eV 2 --> E L_3 + e( 33 - 35) = 19.24472 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.24472 eV 3 --> E L_3 + e( 36 - 38) = 19.80899 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.80899 eV 3 --> E L_3 + e( 39 - 40) = 20.99821 eV 2 --> E L_3 + e( 41 - 41) = 21.38937 eV 1 --> A_1 L_1 + e( 42 - 43) = 21.41673 eV 2 --> E L_3 + e( 44 - 44) = 21.72651 eV 1 --> A_1 L_1 + e( 45 - 47) = 23.93271 eV 3 --> A_1 L_1 + e( 45 - 47) = 23.93271 eV 3 --> E L_3 + e( 48 - 50) = 25.61203 eV 3 --> A_2 L_2 + e( 48 - 50) = 25.61203 eV 3 --> E L_3 + e( 51 - 53) = 25.77910 eV 3 --> A_1 L_1 + e( 51 - 53) = 25.77910 eV 3 --> E L_3 + e( 54 - 56) = 26.15216 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.15216 eV 3 --> E L_3 + e( 57 - 59) = 26.88860 eV 3 --> A_2 L_2 + e( 57 - 59) = 26.88860 eV 3 --> E L_3 + e( 60 - 62) = 27.36519 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.36519 eV 3 --> E L_3 + e( 63 - 63) = 27.82673 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.23605 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.60327 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.60327 eV 3 --> E L_3 + e( 68 - 70) = 33.95634 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.95634 eV 3 --> E L_3 + e( 71 - 71) = 34.01599 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.17089 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.95160 eV 2 --> E L_3 + e( 75 - 76) = 36.08121 eV 2 --> E L_3 + e( 77 - 79) = 36.97641 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.97641 eV 3 --> E L_3 + e( 80 - 82) = 37.08164 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.08164 eV 3 --> E L_3 + e( 83 - 83) = 38.83436 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.93332 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.72947 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.72947 eV 3 --> E L_3 + e( 88 - 90) = 41.46883 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.46883 eV 3 --> E L_3 + e( 91 - 93) = 43.47822 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.47822 eV 3 --> E L_3 + e( 94 - 96) = 45.38327 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.38327 eV 3 --> E L_3 + e( 97 - 99) = 49.44230 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.44230 eV 3 --> E L_3 + e(100 -102) = 50.04208 eV 3 --> A_2 L_2 + e(100 -102) = 50.04208 eV 3 --> E L_3 + e(103 -104) = 51.15525 eV 2 --> E L_3 + e(105 -106) = 53.96301 eV 2 --> E L_3 + e(107 -109) = 54.59466 eV 3 --> A_1 L_1 + e(107 -109) = 54.59466 eV 3 --> E L_3 + e(110 -111) = 55.27868 eV 2 --> E L_3 + e(112 -114) = 55.52801 eV 3 --> A_1 L_1 + e(112 -114) = 55.52801 eV 3 --> E L_3 + e(115 -115) = 56.16183 eV 1 --> A_1 L_1 + e(116 -118) = 56.75353 eV 3 --> A_1 L_1 + e(116 -118) = 56.75353 eV 3 --> E L_3 + e(119 -119) = 57.04489 eV 1 --> A_1 L_1 + e(120 -121) = 57.10440 eV 2 --> E L_3 + e(122 -122) = 57.69645 eV 1 --> A_1 L_1 + e(123 -125) = 58.77693 eV 3 --> A_1 L_1 + e(123 -125) = 58.77693 eV 3 --> E L_3 + e(126 -128) = 59.03395 eV 3 --> A_2 L_2 + e(126 -128) = 59.03395 eV 3 --> E L_3 + e(129 -129) = 59.43432 eV 1 --> A_1 L_1 + e(130 -132) = 60.07985 eV 3 --> A_2 L_2 + e(130 -132) = 60.07985 eV 3 --> E L_3 + e(133 -135) = 63.22253 eV 3 --> A_2 L_2 + e(133 -135) = 63.22253 eV 3 --> E L_3 + e(136 -138) = 64.15721 eV 3 --> A_1 L_1 + e(136 -138) = 64.15721 eV 3 --> E L_3 + e(139 -141) = 64.84482 eV 3 --> A_1 L_1 + e(139 -141) = 64.84482 eV 3 --> E L_3 + e(142 -144) = 65.65939 eV 3 --> A_1 L_1 + e(142 -144) = 65.65939 eV 3 --> E L_3 + e(145 -147) = 65.90388 eV 3 --> A_2 L_2 + e(145 -147) = 65.90388 eV 3 --> E L_3 + e(148 -150) = 66.59657 eV 3 --> A_1 L_1 + e(148 -150) = 66.59657 eV 3 --> E L_3 + e(151 -153) = 71.11514 eV 3 --> A_1 L_1 + e(151 -153) = 71.11514 eV 3 --> E L_3 + e(154 -156) = 71.56014 eV 3 --> A_1 L_1 + e(154 -156) = 71.56014 eV 3 --> E L_3 + e(157 -158) = 72.34766 eV 2 --> E L_3 + e(159 -160) = 73.07887 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.23333, 0.23333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.61775 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.16611 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.16837 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.16837 eV 3 --> E L_3 + e( 6 - 8) = -2.00030 eV 3 --> A_1 L_1 + e( 6 - 8) = -2.00030 eV 3 --> E L_3 + e( 9 - 11) = 2.34056 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.34056 eV 3 --> E L_3 + e( 12 - 14) = 2.80740 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.80740 eV 3 --> E L_3 + e( 15 - 15) = 6.21906 eV 1 --> A_1 L_1 + e( 16 - 18) = 6.32932 eV 3 --> A_1 L_1 + e( 16 - 18) = 6.32932 eV 3 --> E L_3 + e( 19 - 21) = 6.97174 eV 3 --> A_1 L_1 + e( 19 - 21) = 6.97174 eV 3 --> E L_3 + e( 22 - 22) = 7.36086 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.33115 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.33115 eV 3 --> E L_3 + e( 26 - 28) = 8.67748 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.67748 eV 3 --> E L_3 + e( 29 - 30) = 11.51675 eV 2 --> E L_3 + e( 31 - 32) = 11.78550 eV 2 --> E L_3 + e( 33 - 35) = 19.33313 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.33313 eV 3 --> E L_3 + e( 36 - 38) = 19.70964 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.70964 eV 3 --> E L_3 + e( 39 - 40) = 21.07810 eV 2 --> E L_3 + e( 41 - 42) = 21.35716 eV 2 --> E L_3 + e( 43 - 43) = 21.45451 eV 1 --> A_1 L_1 + e( 44 - 44) = 21.67794 eV 1 --> A_1 L_1 + e( 45 - 47) = 24.24769 eV 3 --> A_1 L_1 + e( 45 - 47) = 24.24769 eV 3 --> E L_3 + e( 48 - 50) = 25.49302 eV 3 --> A_1 L_1 + e( 48 - 50) = 25.49302 eV 3 --> E L_3 + e( 51 - 53) = 25.82494 eV 3 --> A_2 L_2 + e( 51 - 53) = 25.82494 eV 3 --> E L_3 + e( 54 - 56) = 26.34377 eV 3 --> A_1 L_1 + e( 54 - 56) = 26.34377 eV 3 --> E L_3 + e( 57 - 59) = 26.67847 eV 3 --> A_2 L_2 + e( 57 - 59) = 26.67847 eV 3 --> E L_3 + e( 60 - 62) = 27.16465 eV 3 --> A_1 L_1 + e( 60 - 62) = 27.16465 eV 3 --> E L_3 + e( 63 - 63) = 27.89775 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.16816 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.64384 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.64384 eV 3 --> E L_3 + e( 68 - 70) = 33.88114 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.88114 eV 3 --> E L_3 + e( 71 - 71) = 34.04901 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.14936 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.94100 eV 2 --> E L_3 + e( 75 - 76) = 36.02778 eV 2 --> E L_3 + e( 77 - 79) = 36.99233 eV 3 --> A_1 L_1 + e( 77 - 79) = 36.99233 eV 3 --> E L_3 + e( 80 - 82) = 37.06202 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.06202 eV 3 --> E L_3 + e( 83 - 83) = 38.84672 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.91095 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.83753 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.83753 eV 3 --> E L_3 + e( 88 - 90) = 41.33080 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.33080 eV 3 --> E L_3 + e( 91 - 93) = 43.79911 eV 3 --> A_1 L_1 + e( 91 - 93) = 43.79911 eV 3 --> E L_3 + e( 94 - 96) = 45.07777 eV 3 --> A_1 L_1 + e( 94 - 96) = 45.07777 eV 3 --> E L_3 + e( 97 - 99) = 49.54602 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.54602 eV 3 --> E L_3 + e(100 -102) = 49.94789 eV 3 --> A_2 L_2 + e(100 -102) = 49.94789 eV 3 --> E L_3 + e(103 -104) = 51.62416 eV 2 --> E L_3 + e(105 -106) = 53.51520 eV 2 --> E L_3 + e(107 -109) = 54.73636 eV 3 --> A_1 L_1 + e(107 -109) = 54.73636 eV 3 --> E L_3 + e(110 -112) = 55.38773 eV 3 --> A_1 L_1 + e(110 -112) = 55.38773 eV 3 --> E L_3 + e(113 -114) = 55.57062 eV 2 --> E L_3 + e(115 -115) = 56.54946 eV 1 --> A_1 L_1 + e(116 -117) = 56.81037 eV 2 --> E L_3 + e(118 -118) = 57.04467 eV 1 --> A_1 L_1 + e(119 -121) = 57.07811 eV 3 --> A_1 L_1 + e(119 -121) = 57.07811 eV 3 --> E L_3 + e(122 -122) = 57.69596 eV 1 --> A_1 L_1 + e(123 -125) = 58.45055 eV 3 --> A_1 L_1 + e(123 -125) = 58.45055 eV 3 --> E L_3 + e(126 -126) = 58.94543 eV 1 --> A_1 L_1 + e(127 -129) = 59.17947 eV 3 --> A_2 L_2 + e(127 -129) = 59.17947 eV 3 --> E L_3 + e(130 -132) = 59.87703 eV 3 --> A_2 L_2 + e(130 -132) = 59.87703 eV 3 --> E L_3 + e(133 -135) = 63.67337 eV 3 --> A_2 L_2 + e(133 -135) = 63.67337 eV 3 --> E L_3 + e(136 -138) = 64.26759 eV 3 --> A_1 L_1 + e(136 -138) = 64.26759 eV 3 --> E L_3 + e(139 -141) = 64.72905 eV 3 --> A_1 L_1 + e(139 -141) = 64.72905 eV 3 --> E L_3 + e(142 -144) = 65.46553 eV 3 --> A_2 L_2 + e(142 -144) = 65.46553 eV 3 --> E L_3 + e(145 -147) = 65.80085 eV 3 --> A_1 L_1 + e(145 -147) = 65.80085 eV 3 --> E L_3 + e(148 -150) = 66.42601 eV 3 --> A_1 L_1 + e(148 -150) = 66.42601 eV 3 --> E L_3 + e(151 -153) = 71.24192 eV 3 --> A_1 L_1 + e(151 -153) = 71.24192 eV 3 --> E L_3 + e(154 -156) = 71.54472 eV 3 --> A_1 L_1 + e(154 -156) = 71.54472 eV 3 --> E L_3 + e(157 -158) = 72.47599 eV 2 --> E L_3 + e(159 -159) = 73.12871 eV 1 --> ? + e(160 -160) = 73.12905 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.24167, 0.24167 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.51048 eV 1 --> A_1 L_1 + e( 2 - 2) = -6.28444 eV 1 --> A_1 L_1 + e( 3 - 5) = -2.13107 eV 3 --> A_1 L_1 + e( 3 - 5) = -2.13107 eV 3 --> E L_3 + e( 6 - 8) = -2.04699 eV 3 --> A_1 L_1 + e( 6 - 8) = -2.04699 eV 3 --> E L_3 + e( 9 - 11) = 2.46336 eV 3 --> A_1 L_1 + e( 9 - 11) = 2.46336 eV 3 --> E L_3 + e( 12 - 14) = 2.69880 eV 3 --> A_1 L_1 + e( 12 - 14) = 2.69880 eV 3 --> E L_3 + e( 15 - 17) = 6.47948 eV 3 --> A_1 L_1 + e( 15 - 17) = 6.47948 eV 3 --> E L_3 + e( 18 - 18) = 6.50318 eV 1 --> A_1 L_1 + e( 19 - 21) = 6.80203 eV 3 --> A_1 L_1 + e( 19 - 21) = 6.80203 eV 3 --> E L_3 + e( 22 - 22) = 7.07462 eV 1 --> A_1 L_1 + e( 23 - 25) = 8.41525 eV 3 --> A_2 L_2 + e( 23 - 25) = 8.41525 eV 3 --> E L_3 + e( 26 - 28) = 8.58858 eV 3 --> A_2 L_2 + e( 26 - 28) = 8.58858 eV 3 --> E L_3 + e( 29 - 30) = 11.58126 eV 2 --> E L_3 + e( 31 - 32) = 11.71544 eV 2 --> E L_3 + e( 33 - 35) = 19.42431 eV 3 --> A_1 L_1 + e( 33 - 35) = 19.42431 eV 3 --> E L_3 + e( 36 - 38) = 19.61219 eV 3 --> A_1 L_1 + e( 36 - 38) = 19.61219 eV 3 --> E L_3 + e( 39 - 40) = 21.15371 eV 2 --> E L_3 + e( 41 - 42) = 21.29340 eV 2 --> E L_3 + e( 43 - 43) = 21.51386 eV 1 --> A_1 L_1 + e( 44 - 44) = 21.62634 eV 1 --> A_1 L_1 + e( 45 - 47) = 24.56309 eV 3 --> A_1 L_1 + e( 45 - 47) = 24.56309 eV 3 --> E L_3 + e( 48 - 50) = 25.18777 eV 3 --> A_1 L_1 + e( 48 - 50) = 25.18777 eV 3 --> E L_3 + e( 51 - 53) = 26.03902 eV 3 --> A_2 L_2 + e( 51 - 53) = 26.03902 eV 3 --> E L_3 + e( 54 - 56) = 26.46657 eV 3 --> A_2 L_2 + e( 54 - 56) = 26.46657 eV 3 --> E L_3 + e( 57 - 59) = 26.54899 eV 3 --> A_1 L_1 + e( 57 - 59) = 26.54899 eV 3 --> E L_3 + e( 60 - 62) = 26.96127 eV 3 --> A_1 L_1 + e( 60 - 62) = 26.96127 eV 3 --> E L_3 + e( 63 - 63) = 27.96363 eV 1 --> A_1 L_1 + e( 64 - 64) = 28.09916 eV 1 --> A_1 L_1 + e( 65 - 67) = 33.69295 eV 3 --> A_1 L_1 + e( 65 - 67) = 33.69295 eV 3 --> E L_3 + e( 68 - 70) = 33.81241 eV 3 --> A_1 L_1 + e( 68 - 70) = 33.81241 eV 3 --> E L_3 + e( 71 - 71) = 34.07613 eV 1 --> A_1 L_1 + e( 72 - 72) = 34.12686 eV 1 --> A_1 L_1 + e( 73 - 74) = 35.94334 eV 2 --> E L_3 + e( 75 - 76) = 35.98687 eV 2 --> E L_3 + e( 77 - 79) = 37.01150 eV 3 --> A_1 L_1 + e( 77 - 79) = 37.01150 eV 3 --> E L_3 + e( 80 - 82) = 37.04352 eV 3 --> A_1 L_1 + e( 80 - 82) = 37.04352 eV 3 --> E L_3 + e( 83 - 83) = 38.85909 eV 1 --> A_1 L_1 + e( 84 - 84) = 38.88864 eV 1 --> A_1 L_1 + e( 85 - 87) = 40.95217 eV 3 --> A_2 L_2 + e( 85 - 87) = 40.95217 eV 3 --> E L_3 + e( 88 - 90) = 41.19877 eV 3 --> A_2 L_2 + e( 88 - 90) = 41.19877 eV 3 --> E L_3 + e( 91 - 93) = 44.12205 eV 3 --> A_1 L_1 + e( 91 - 93) = 44.12205 eV 3 --> E L_3 + e( 94 - 96) = 44.76428 eV 3 --> A_1 L_1 + e( 94 - 96) = 44.76428 eV 3 --> E L_3 + e( 97 - 99) = 49.64903 eV 3 --> A_2 L_2 + e( 97 - 99) = 49.64903 eV 3 --> E L_3 + e(100 -102) = 49.85060 eV 3 --> A_2 L_2 + e(100 -102) = 49.85060 eV 3 --> E L_3 + e(103 -104) = 52.09577 eV 2 --> E L_3 + e(105 -106) = 53.04501 eV 2 --> E L_3 + e(107 -109) = 54.89221 eV 3 --> A_1 L_1 + e(107 -109) = 54.89221 eV 3 --> E L_3 + e(110 -112) = 55.22444 eV 3 --> A_1 L_1 + e(110 -112) = 55.22444 eV 3 --> E L_3 + e(113 -114) = 55.88275 eV 2 --> E L_3 + e(115 -116) = 56.50637 eV 2 --> E L_3 + e(117 -117) = 56.84219 eV 1 --> A_1 L_1 + e(118 -118) = 57.03599 eV 1 --> A_1 L_1 + e(119 -121) = 57.42314 eV 3 --> A_1 L_1 + e(119 -121) = 57.42314 eV 3 --> E L_3 + e(122 -122) = 57.80646 eV 1 --> A_1 L_1 + e(123 -125) = 58.11467 eV 3 --> A_1 L_1 + e(123 -125) = 58.11467 eV 3 --> E L_3 + e(126 -126) = 58.48587 eV 1 --> A_1 L_1 + e(127 -129) = 59.33647 eV 3 --> A_2 L_2 + e(127 -129) = 59.33647 eV 3 --> E L_3 + e(130 -132) = 59.68540 eV 3 --> A_2 L_2 + e(130 -132) = 59.68540 eV 3 --> E L_3 + e(133 -135) = 64.12492 eV 3 --> A_2 L_2 + e(133 -135) = 64.12492 eV 3 --> E L_3 + e(136 -138) = 64.38075 eV 3 --> A_1 L_1 + e(136 -138) = 64.38075 eV 3 --> E L_3 + e(139 -141) = 64.61184 eV 3 --> A_1 L_1 + e(139 -141) = 64.61184 eV 3 --> E L_3 + e(142 -144) = 65.02254 eV 3 --> A_2 L_2 + e(142 -144) = 65.02254 eV 3 --> E L_3 + e(145 -147) = 65.94845 eV 3 --> A_1 L_1 + e(145 -147) = 65.94845 eV 3 --> E L_3 + e(148 -150) = 66.26104 eV 3 --> A_1 L_1 + e(148 -150) = 66.26104 eV 3 --> E L_3 + e(151 -153) = 71.35157 eV 3 --> A_1 L_1 + e(151 -153) = 71.35157 eV 3 --> E L_3 + e(154 -156) = 71.50334 eV 3 --> A_1 L_1 + e(154 -156) = 71.50334 eV 3 --> E L_3 + e(157 -158) = 72.61746 eV 2 --> E L_3 + e(159 -160) = 72.94282 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.25000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 2) = -6.39924 eV 2 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 E L_3 + e( 9 - 14) = 2.58341 eV 6 --> 2 A_1 L_1 + e( 9 - 14) = 2.58341 eV 6 --> 2 E L_3 + e( 15 - 20) = 6.63771 eV 6 --> 2 A_1 L_1 + e( 15 - 20) = 6.63771 eV 6 --> 2 E L_3 + e( 21 - 22) = 6.78887 eV 2 --> 2 A_1 L_1 + e( 23 - 28) = 8.50112 eV 6 --> 2 A_2 L_2 + e( 23 - 28) = 8.50112 eV 6 --> 2 E L_3 + e( 29 - 32) = 11.64768 eV 4 --> 2 E L_3 + e( 33 - 38) = 19.51755 eV 6 --> 2 A_1 L_1 + e( 33 - 38) = 19.51755 eV 6 --> 2 E L_3 + e( 39 - 42) = 21.22559 eV 4 --> 2 E L_3 + e( 43 - 44) = 21.57189 eV 2 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 E L_3 + e( 51 - 56) = 26.25342 eV 6 --> 2 A_2 L_2 + e( 51 - 56) = 26.25342 eV 6 --> 2 E L_3 + e( 57 - 62) = 26.75566 eV 6 --> 2 A_1 L_1 + e( 57 - 62) = 26.75566 eV 6 --> 2 E L_3 + e( 63 - 64) = 28.03421 eV 2 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 E L_3 + e( 71 - 72) = 34.10268 eV 2 --> 2 A_1 L_1 + e( 73 - 76) = 35.95868 eV 4 --> 2 E L_3 + e( 77 - 82) = 37.02855 eV 6 --> 2 A_1 L_1 + e( 77 - 82) = 37.02855 eV 6 --> 2 E L_3 + e( 83 - 84) = 38.87316 eV 2 --> 2 A_1 L_1 + e( 85 - 90) = 41.07265 eV 6 --> 2 A_2 L_2 + e( 85 - 90) = 41.07265 eV 6 --> 2 E L_3 + e( 91 - 96) = 44.44467 eV 6 --> 2 A_1 L_1 + e( 91 - 96) = 44.44467 eV 6 --> 2 E L_3 + e( 97 -102) = 49.75080 eV 6 --> 2 A_2 L_2 + e( 97 -102) = 49.75080 eV 6 --> 2 E L_3 + e(103 -106) = 52.57021 eV 4 --> 2 E L_3 + e(107 -112) = 55.05683 eV 6 --> 2 A_1 L_1 + e(107 -112) = 55.05683 eV 6 --> 2 E L_3 + e(113 -116) = 56.19666 eV 4 --> 2 E L_3 + e(117 -118) = 56.98974 eV 2 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 E L_3 + e(125 -126) = 58.08605 eV 2 --> 2 A_1 L_1 + e(127 -132) = 59.50513 eV 6 --> 2 A_2 L_2 + e(127 -132) = 59.50513 eV 6 --> 2 E L_3 + e(133 -138) = 64.49564 eV 6 --> 2 A_1 L_1 + e(133 -138) = 64.49564 eV 6 --> 2 E L_3 + e(139 -144) = 64.57529 eV 6 --> 2 A_2 L_2 + e(139 -144) = 64.57529 eV 6 --> 2 E L_3 + e(145 -150) = 66.10184 eV 6 --> 2 A_1 L_1 + e(145 -150) = 66.10184 eV 6 --> 2 E L_3 + e(151 -156) = 71.43995 eV 6 --> 2 A_1 L_1 + e(151 -156) = 71.43995 eV 6 --> 2 E L_3 + e(157 -160) = 72.77283 eV 4 --> 2 E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24583, 0.25833, 0.24583 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39829 eV 2 --> 2 A' + e( 3 - 3) = -2.21940 eV 1 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A'' + e( 6 - 7) = -2.02576 eV 2 --> A' + e( 6 - 7) = -2.02576 eV 2 --> A'' + e( 8 - 8) = -1.96269 eV 1 --> A' + e( 9 - 9) = 2.46413 eV 1 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A'' + e( 12 - 13) = 2.64466 eV 2 --> A' + e( 12 - 13) = 2.64466 eV 2 --> A'' + e( 14 - 14) = 2.70501 eV 1 --> A' + e( 15 - 15) = 6.53036 eV 1 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A'' + e( 18 - 19) = 6.69077 eV 2 --> A' + e( 18 - 19) = 6.69077 eV 2 --> A'' + e( 20 - 20) = 6.74546 eV 1 --> A' + e( 21 - 22) = 6.78928 eV 2 --> 2 A' + e( 23 - 24) = 8.49624 eV 2 --> A' + e( 23 - 24) = 8.49624 eV 2 --> A'' + e( 25 - 25) = 8.49724 eV 1 --> A'' + e( 26 - 27) = 8.50109 eV 2 --> A' + e( 26 - 27) = 8.50109 eV 2 --> A'' + e( 28 - 28) = 8.50673 eV 1 --> A'' + e( 29 - 29) = 11.59250 eV 1 --> A' + e( 30 - 30) = 11.59545 eV 1 --> A'' + e( 31 - 31) = 11.69285 eV 1 --> A' + e( 32 - 32) = 11.69683 eV 1 --> A'' + e( 33 - 33) = 19.50811 eV 1 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A'' + e( 36 - 36) = 19.52662 eV 1 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A'' + e( 39 - 39) = 21.16559 eV 1 --> A' + e( 40 - 40) = 21.16970 eV 1 --> A'' + e( 41 - 41) = 21.28286 eV 1 --> A' + e( 42 - 42) = 21.28658 eV 1 --> A'' + e( 43 - 44) = 21.57600 eV 2 --> 2 A' + e( 45 - 45) = 24.79155 eV 1 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A'' + e( 48 - 49) = 24.92024 eV 2 --> A' + e( 48 - 49) = 24.92024 eV 2 --> A'' + e( 50 - 50) = 24.96456 eV 1 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A'' + e( 53 - 53) = 26.23070 eV 1 --> A'' + e( 54 - 55) = 26.24720 eV 2 --> A' + e( 54 - 55) = 26.24720 eV 2 --> A'' + e( 56 - 56) = 26.27379 eV 1 --> A'' + e( 57 - 57) = 26.69538 eV 1 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A'' + e( 60 - 61) = 26.80187 eV 2 --> A' + e( 60 - 61) = 26.80187 eV 2 --> A'' + e( 62 - 62) = 26.81514 eV 1 --> A' + e( 63 - 63) = 28.03065 eV 1 --> A' + e( 64 - 64) = 28.03083 eV 1 --> A' + e( 65 - 65) = 33.62924 eV 1 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A'' + e( 68 - 69) = 33.80558 eV 2 --> A' + e( 68 - 69) = 33.80558 eV 2 --> A'' + e( 70 - 70) = 33.86489 eV 1 --> A' + e( 71 - 72) = 34.10409 eV 2 --> 2 A' + e( 73 - 73) = 35.81473 eV 1 --> A' + e( 74 - 74) = 35.81850 eV 1 --> A'' + e( 75 - 75) = 36.09728 eV 1 --> A' + e( 76 - 76) = 36.10197 eV 1 --> A'' + e( 77 - 77) = 36.94651 eV 1 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A'' + e( 80 - 81) = 37.06659 eV 2 --> A' + e( 80 - 81) = 37.06659 eV 2 --> A'' + e( 82 - 82) = 37.10308 eV 1 --> A' + e( 83 - 83) = 38.88244 eV 1 --> A' + e( 84 - 84) = 38.88322 eV 1 --> A' + e( 85 - 85) = 40.91075 eV 1 --> A'' + e( 86 - 87) = 40.99480 eV 2 --> A' + e( 86 - 87) = 40.99480 eV 2 --> A'' + e( 88 - 89) = 41.15237 eV 2 --> A' + e( 88 - 89) = 41.15237 eV 2 --> A'' + e( 90 - 90) = 41.22687 eV 1 --> A'' + e( 91 - 91) = 44.37101 eV 1 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A'' + e( 94 - 95) = 44.48068 eV 2 --> A' + e( 94 - 95) = 44.48068 eV 2 --> A'' + e( 96 - 96) = 44.52099 eV 1 --> A' + e( 97 - 97) = 49.63915 eV 1 --> A'' + e( 98 - 99) = 49.70106 eV 2 --> A' + e( 98 - 99) = 49.70106 eV 2 --> A'' + e(100 -101) = 49.81897 eV 2 --> A' + e(100 -101) = 49.81897 eV 2 --> A'' + e(102 -102) = 49.87479 eV 1 --> A'' + e(103 -103) = 52.40813 eV 1 --> A' + e(104 -104) = 52.41615 eV 1 --> A'' + e(105 -105) = 52.71839 eV 1 --> A' + e(106 -106) = 52.72742 eV 1 --> A'' + e(107 -107) = 55.00252 eV 1 --> A' + e(108 -109) = 55.02648 eV 2 --> A' + e(108 -109) = 55.02648 eV 2 --> A'' + e(110 -111) = 55.07822 eV 2 --> A' + e(110 -111) = 55.07822 eV 2 --> A'' + e(112 -112) = 55.10520 eV 1 --> A' + e(113 -113) = 56.09212 eV 1 --> A' + e(114 -114) = 56.09440 eV 1 --> A'' + e(115 -115) = 56.29472 eV 1 --> A' + e(116 -116) = 56.29783 eV 1 --> A'' + e(117 -117) = 56.99606 eV 1 --> A' + e(118 -118) = 56.99709 eV 1 --> A' + e(119 -119) = 57.75642 eV 1 --> A' + e(120 -121) = 57.75944 eV 2 --> A' + e(120 -121) = 57.75944 eV 2 --> A'' + e(122 -123) = 57.77606 eV 2 --> A' + e(122 -123) = 57.77606 eV 2 --> A'' + e(124 -124) = 57.78817 eV 1 --> A' + e(125 -125) = 58.08990 eV 1 --> A' + e(126 -126) = 58.09013 eV 1 --> A' + e(127 -127) = 59.15381 eV 1 --> A'' + e(128 -129) = 59.33180 eV 2 --> A' + e(128 -129) = 59.33180 eV 2 --> A'' + e(130 -131) = 59.68260 eV 2 --> A' + e(130 -131) = 59.68260 eV 2 --> A'' + e(132 -132) = 59.85724 eV 1 --> A'' + e(133 -133) = 64.20801 eV 1 --> A' + e(134 -135) = 64.35701 eV 2 --> A' + e(134 -135) = 64.35701 eV 2 --> A'' + e(136 -136) = 64.50944 eV 1 --> A'' + e(137 -138) = 64.52428 eV 2 --> A' + e(137 -138) = 64.52428 eV 2 --> A'' + e(139 -140) = 64.62006 eV 2 --> A' + e(139 -140) = 64.62006 eV 2 --> A'' + e(141 -142) = 64.63552 eV 2 --> A' + e(141 -142) = 64.63552 eV 2 --> A'' + e(143 -143) = 64.64274 eV 1 --> A'' + e(144 -144) = 64.69008 eV 1 --> A' + e(145 -145) = 65.93788 eV 1 --> A' + e(146 -147) = 66.00430 eV 2 --> A' + e(146 -147) = 66.00430 eV 2 --> A'' + e(148 -149) = 66.22227 eV 2 --> A' + e(148 -149) = 66.22227 eV 2 --> A'' + e(150 -150) = 66.35678 eV 1 --> A' + e(151 -151) = 71.18896 eV 1 --> A' + e(152 -153) = 71.31093 eV 2 --> A' + e(152 -153) = 71.31093 eV 2 --> A'' + e(154 -155) = 71.55832 eV 2 --> A' + e(154 -155) = 71.55832 eV 2 --> A'' + e(156 -156) = 71.68381 eV 1 --> A' + e(157 -157) = 72.74490 eV 1 --> A'' + e(158 -158) = 72.74637 eV 1 --> A' + e(159 -159) = 72.79423 eV 1 --> A'' + e(160 -160) = 72.79583 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.26667, 0.24167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39546 eV 2 --> 2 A' + e( 3 - 3) = -2.34840 eV 1 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A'' + e( 6 - 7) = -1.96009 eV 2 --> A' + e( 6 - 7) = -1.96009 eV 2 --> A'' + e( 8 - 8) = -1.83531 eV 1 --> A' + e( 9 - 9) = 2.34898 eV 1 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A'' + e( 12 - 13) = 2.70709 eV 2 --> A' + e( 12 - 13) = 2.70709 eV 2 --> A'' + e( 14 - 14) = 2.82995 eV 1 --> A' + e( 15 - 15) = 6.42365 eV 1 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A'' + e( 18 - 19) = 6.74192 eV 2 --> A' + e( 18 - 19) = 6.74192 eV 2 --> A'' + e( 20 - 20) = 6.79044 eV 1 --> A' + e( 21 - 21) = 6.79068 eV 1 --> A' + e( 22 - 22) = 6.85332 eV 1 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A'' + e( 25 - 25) = 8.49509 eV 1 --> A'' + e( 26 - 27) = 8.49652 eV 2 --> A' + e( 26 - 27) = 8.49652 eV 2 --> A'' + e( 28 - 28) = 8.51409 eV 1 --> A'' + e( 29 - 29) = 11.52789 eV 1 --> A' + e( 30 - 30) = 11.54030 eV 1 --> A'' + e( 31 - 31) = 11.72991 eV 1 --> A' + e( 32 - 32) = 11.74119 eV 1 --> A'' + e( 33 - 33) = 19.49784 eV 1 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A'' + e( 36 - 36) = 19.53634 eV 1 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A'' + e( 39 - 39) = 21.10341 eV 1 --> A' + e( 40 - 40) = 21.11860 eV 1 --> A'' + e( 41 - 41) = 21.33774 eV 1 --> A' + e( 42 - 42) = 21.35255 eV 1 --> A'' + e( 43 - 43) = 21.58769 eV 1 --> A' + e( 44 - 44) = 21.58889 eV 1 --> A' + e( 45 - 45) = 24.71038 eV 1 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A'' + e( 48 - 49) = 24.96284 eV 2 --> A' + e( 48 - 49) = 24.96284 eV 2 --> A'' + e( 50 - 50) = 25.05660 eV 1 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A'' + e( 53 - 53) = 26.20524 eV 1 --> A'' + e( 54 - 55) = 26.21361 eV 2 --> A' + e( 54 - 55) = 26.21361 eV 2 --> A'' + e( 56 - 56) = 26.29203 eV 1 --> A'' + e( 57 - 57) = 26.63444 eV 1 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A'' + e( 60 - 61) = 26.87368 eV 2 --> A' + e( 60 - 61) = 26.87368 eV 2 --> A'' + e( 62 - 62) = 26.87424 eV 1 --> A' + e( 63 - 63) = 28.01941 eV 1 --> A' + e( 64 - 64) = 28.01964 eV 1 --> A' + e( 65 - 65) = 33.50557 eV 1 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A'' + e( 68 - 69) = 33.85548 eV 2 --> A' + e( 68 - 69) = 33.85548 eV 2 --> A'' + e( 70 - 70) = 33.97551 eV 1 --> A' + e( 71 - 71) = 34.10825 eV 1 --> A' + e( 72 - 72) = 34.10841 eV 1 --> A' + e( 73 - 73) = 35.66824 eV 1 --> A' + e( 74 - 74) = 35.68153 eV 1 --> A'' + e( 75 - 75) = 36.22763 eV 1 --> A' + e( 76 - 76) = 36.24829 eV 1 --> A'' + e( 77 - 77) = 36.86024 eV 1 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A'' + e( 80 - 81) = 37.09603 eV 2 --> A' + e( 80 - 81) = 37.09603 eV 2 --> A'' + e( 82 - 82) = 37.18069 eV 1 --> A' + e( 83 - 83) = 38.90888 eV 1 --> A' + e( 84 - 84) = 38.91474 eV 1 --> A' + e( 85 - 85) = 40.74239 eV 1 --> A'' + e( 86 - 87) = 40.92062 eV 2 --> A' + e( 86 - 87) = 40.92062 eV 2 --> A'' + e( 88 - 89) = 41.23171 eV 2 --> A' + e( 88 - 89) = 41.23171 eV 2 --> A'' + e( 90 - 90) = 41.37211 eV 1 --> A'' + e( 91 - 91) = 44.30140 eV 1 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A'' + e( 94 - 95) = 44.51294 eV 2 --> A' + e( 94 - 95) = 44.51294 eV 2 --> A'' + e( 96 - 96) = 44.60148 eV 1 --> A' + e( 97 - 97) = 49.54103 eV 1 --> A'' + e( 98 - 99) = 49.66991 eV 2 --> A' + e( 98 - 99) = 49.66991 eV 2 --> A'' + e(100 -101) = 49.90502 eV 2 --> A' + e(100 -101) = 49.90502 eV 2 --> A'' + e(102 -102) = 50.00990 eV 1 --> A'' + e(103 -103) = 52.23390 eV 1 --> A' + e(104 -104) = 52.26529 eV 1 --> A'' + e(105 -105) = 52.85229 eV 1 --> A' + e(106 -106) = 52.88696 eV 1 --> A'' + e(107 -107) = 54.94336 eV 1 --> A' + e(108 -109) = 54.98569 eV 2 --> A' + e(108 -109) = 54.98569 eV 2 --> A'' + e(110 -111) = 55.09133 eV 2 --> A' + e(110 -111) = 55.09133 eV 2 --> A'' + e(112 -112) = 55.14756 eV 1 --> A' + e(113 -113) = 55.98354 eV 1 --> A' + e(114 -114) = 55.99119 eV 1 --> A'' + e(115 -115) = 56.38364 eV 1 --> A' + e(116 -116) = 56.39772 eV 1 --> A'' + e(117 -117) = 57.01257 eV 1 --> A' + e(118 -118) = 57.02065 eV 1 --> A' + e(119 -120) = 57.73906 eV 2 --> A' + e(119 -120) = 57.73906 eV 2 --> A'' + e(121 -121) = 57.74486 eV 1 --> A' + e(122 -123) = 57.77585 eV 2 --> A' + e(122 -123) = 57.77585 eV 2 --> A'' + e(124 -124) = 57.80780 eV 1 --> A' + e(125 -125) = 58.10100 eV 1 --> A' + e(126 -126) = 58.10331 eV 1 --> A' + e(127 -127) = 58.80348 eV 1 --> A'' + e(128 -129) = 59.16564 eV 2 --> A' + e(128 -129) = 59.16564 eV 2 --> A'' + e(130 -131) = 59.86147 eV 2 --> A' + e(130 -131) = 59.86147 eV 2 --> A'' + e(132 -132) = 60.20990 eV 1 --> A'' + e(133 -133) = 63.87755 eV 1 --> A' + e(134 -135) = 64.21209 eV 2 --> A' + e(134 -135) = 64.21209 eV 2 --> A'' + e(136 -136) = 64.44531 eV 1 --> A'' + e(137 -138) = 64.49092 eV 2 --> A' + e(137 -138) = 64.49092 eV 2 --> A'' + e(139 -140) = 64.67387 eV 2 --> A' + e(139 -140) = 64.67387 eV 2 --> A'' + e(141 -141) = 64.71164 eV 1 --> A'' + e(142 -142) = 64.71713 eV 1 --> A' + e(143 -144) = 64.73995 eV 2 --> A' + e(143 -144) = 64.73995 eV 2 --> A'' + e(145 -145) = 65.94000 eV 1 --> A' + e(146 -147) = 65.94193 eV 2 --> A' + e(146 -147) = 65.94193 eV 2 --> A'' + e(148 -149) = 66.35757 eV 2 --> A' + e(148 -149) = 66.35757 eV 2 --> A'' + e(150 -150) = 66.65268 eV 1 --> A' + e(151 -151) = 70.93517 eV 1 --> A' + e(152 -153) = 71.17144 eV 2 --> A' + e(152 -153) = 71.17144 eV 2 --> A'' + e(154 -155) = 71.66430 eV 2 --> A' + e(154 -155) = 71.66430 eV 2 --> A'' + e(156 -156) = 71.91580 eV 1 --> A' + e(157 -157) = 72.71027 eV 1 --> A'' + e(158 -158) = 72.71599 eV 1 --> A' + e(159 -159) = 72.80919 eV 1 --> A'' + e(160 -160) = 72.81596 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.27500, 0.23750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39073 eV 2 --> 2 A' + e( 3 - 3) = -2.47735 eV 1 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A'' + e( 6 - 7) = -1.89326 eV 2 --> A' + e( 6 - 7) = -1.89326 eV 2 --> A'' + e( 8 - 8) = -1.70922 eV 1 --> A' + e( 9 - 9) = 2.23832 eV 1 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A'' + e( 12 - 13) = 2.77207 eV 2 --> A' + e( 12 - 13) = 2.77207 eV 2 --> A'' + e( 14 - 14) = 2.95794 eV 1 --> A' + e( 15 - 15) = 6.31770 eV 1 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A'' + e( 18 - 19) = 6.79117 eV 2 --> A' + e( 18 - 19) = 6.79117 eV 2 --> A'' + e( 20 - 20) = 6.79282 eV 1 --> A' + e( 21 - 21) = 6.79300 eV 1 --> A' + e( 22 - 22) = 6.96195 eV 1 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A'' + e( 25 - 26) = 8.48792 eV 2 --> A' + e( 25 - 26) = 8.48792 eV 2 --> A'' + e( 27 - 27) = 8.49469 eV 1 --> A'' + e( 28 - 28) = 8.52320 eV 1 --> A'' + e( 29 - 29) = 11.45533 eV 1 --> A' + e( 30 - 30) = 11.48237 eV 1 --> A'' + e( 31 - 31) = 11.75778 eV 1 --> A' + e( 32 - 32) = 11.78375 eV 1 --> A'' + e( 33 - 33) = 19.48822 eV 1 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A'' + e( 36 - 36) = 19.54670 eV 1 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A'' + e( 39 - 39) = 21.03878 eV 1 --> A' + e( 40 - 40) = 21.07321 eV 1 --> A'' + e( 41 - 41) = 21.39123 eV 1 --> A' + e( 42 - 42) = 21.42337 eV 1 --> A'' + e( 43 - 43) = 21.60663 eV 1 --> A' + e( 44 - 44) = 21.61043 eV 1 --> A' + e( 45 - 45) = 24.63341 eV 1 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A'' + e( 48 - 49) = 25.00498 eV 2 --> A' + e( 48 - 49) = 25.00498 eV 2 --> A'' + e( 50 - 50) = 25.15191 eV 1 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A'' + e( 53 - 54) = 26.16329 eV 2 --> A' + e( 53 - 54) = 26.16329 eV 2 --> A'' + e( 55 - 55) = 26.17813 eV 1 --> A'' + e( 56 - 56) = 26.30804 eV 1 --> A'' + e( 57 - 57) = 26.57284 eV 1 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A'' + e( 60 - 60) = 26.93319 eV 1 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A'' + e( 63 - 63) = 28.00066 eV 1 --> A' + e( 64 - 64) = 28.00380 eV 1 --> A' + e( 65 - 65) = 33.38191 eV 1 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A'' + e( 68 - 69) = 33.90035 eV 2 --> A' + e( 68 - 69) = 33.90035 eV 2 --> A'' + e( 70 - 70) = 34.08198 eV 1 --> A' + e( 71 - 71) = 34.11511 eV 1 --> A' + e( 72 - 72) = 34.11562 eV 1 --> A' + e( 73 - 73) = 35.52171 eV 1 --> A' + e( 74 - 74) = 35.54785 eV 1 --> A'' + e( 75 - 75) = 36.34701 eV 1 --> A' + e( 76 - 76) = 36.39757 eV 1 --> A'' + e( 77 - 77) = 36.77511 eV 1 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A'' + e( 80 - 81) = 37.12267 eV 2 --> A' + e( 80 - 81) = 37.12267 eV 2 --> A'' + e( 82 - 82) = 37.25635 eV 1 --> A' + e( 83 - 83) = 38.95050 eV 1 --> A' + e( 84 - 84) = 38.97036 eV 1 --> A' + e( 85 - 85) = 40.56869 eV 1 --> A'' + e( 86 - 87) = 40.85196 eV 2 --> A' + e( 86 - 87) = 40.85196 eV 2 --> A'' + e( 88 - 89) = 41.30844 eV 2 --> A' + e( 88 - 89) = 41.30844 eV 2 --> A'' + e( 90 - 90) = 41.50754 eV 1 --> A'' + e( 91 - 91) = 44.23562 eV 1 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A'' + e( 94 - 95) = 44.54167 eV 2 --> A' + e( 94 - 95) = 44.54167 eV 2 --> A'' + e( 96 - 96) = 44.68597 eV 1 --> A' + e( 97 - 97) = 49.45777 eV 1 --> A'' + e( 98 - 99) = 49.65727 eV 2 --> A' + e( 98 - 99) = 49.65727 eV 2 --> A'' + e(100 -101) = 50.00828 eV 2 --> A' + e(100 -101) = 50.00828 eV 2 --> A'' + e(102 -102) = 50.15496 eV 1 --> A'' + e(103 -103) = 52.04971 eV 1 --> A' + e(104 -104) = 52.11765 eV 1 --> A'' + e(105 -105) = 52.97023 eV 1 --> A' + e(106 -106) = 53.05037 eV 1 --> A'' + e(107 -107) = 54.88115 eV 1 --> A' + e(108 -109) = 54.93486 eV 2 --> A' + e(108 -109) = 54.93486 eV 2 --> A'' + e(110 -111) = 55.09756 eV 2 --> A' + e(110 -111) = 55.09756 eV 2 --> A'' + e(112 -112) = 55.18307 eV 1 --> A' + e(113 -113) = 55.87285 eV 1 --> A' + e(114 -114) = 55.88721 eV 1 --> A'' + e(115 -115) = 56.46147 eV 1 --> A' + e(116 -116) = 56.49616 eV 1 --> A'' + e(117 -117) = 57.03625 eV 1 --> A' + e(118 -118) = 57.06113 eV 1 --> A' + e(119 -120) = 57.70801 eV 2 --> A' + e(119 -120) = 57.70801 eV 2 --> A'' + e(121 -121) = 57.73693 eV 1 --> A' + e(122 -123) = 57.77216 eV 2 --> A' + e(122 -123) = 57.77216 eV 2 --> A'' + e(124 -124) = 57.82936 eV 1 --> A' + e(125 -125) = 58.12031 eV 1 --> A' + e(126 -126) = 58.12764 eV 1 --> A' + e(127 -127) = 58.45432 eV 1 --> A'' + e(128 -129) = 59.00999 eV 2 --> A' + e(128 -129) = 59.00999 eV 2 --> A'' + e(130 -131) = 60.03952 eV 2 --> A' + e(130 -131) = 60.03952 eV 2 --> A'' + e(132 -132) = 60.56286 eV 1 --> A'' + e(133 -133) = 63.52547 eV 1 --> A' + e(134 -135) = 64.06963 eV 2 --> A' + e(134 -135) = 64.06963 eV 2 --> A'' + e(136 -136) = 64.38296 eV 1 --> A'' + e(137 -138) = 64.46393 eV 2 --> A' + e(137 -138) = 64.46393 eV 2 --> A'' + e(139 -139) = 64.57987 eV 1 --> A' + e(140 -141) = 64.73382 eV 2 --> A' + e(140 -141) = 64.73382 eV 2 --> A'' + e(142 -142) = 64.78246 eV 1 --> A'' + e(143 -144) = 64.80522 eV 2 --> A' + e(143 -144) = 64.80522 eV 2 --> A'' + e(145 -146) = 65.93006 eV 2 --> A' + e(145 -146) = 65.93006 eV 2 --> A'' + e(147 -147) = 66.10518 eV 1 --> A' + e(148 -149) = 66.50324 eV 2 --> A' + e(148 -149) = 66.50324 eV 2 --> A'' + e(150 -150) = 66.96732 eV 1 --> A' + e(151 -151) = 70.68149 eV 1 --> A' + e(152 -153) = 71.02358 eV 2 --> A' + e(152 -153) = 71.02358 eV 2 --> A'' + e(154 -155) = 71.75952 eV 2 --> A' + e(154 -155) = 71.75952 eV 2 --> A'' + e(156 -156) = 72.13726 eV 1 --> A' + e(157 -157) = 72.66874 eV 1 --> A'' + e(158 -158) = 72.68131 eV 1 --> A' + e(159 -159) = 72.81782 eV 1 --> A'' + e(160 -160) = 72.83386 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.28333, 0.23333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.38411 eV 2 --> 2 A' + e( 3 - 3) = -2.60604 eV 1 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A'' + e( 6 - 7) = -1.82536 eV 2 --> A' + e( 6 - 7) = -1.82536 eV 2 --> A'' + e( 8 - 8) = -1.58503 eV 1 --> A' + e( 9 - 9) = 2.13186 eV 1 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A'' + e( 12 - 13) = 2.83886 eV 2 --> A' + e( 12 - 13) = 2.83886 eV 2 --> A'' + e( 14 - 14) = 3.08851 eV 1 --> A' + e( 15 - 15) = 6.21223 eV 1 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A'' + e( 18 - 19) = 6.79617 eV 2 --> 2 A' + e( 20 - 21) = 6.83773 eV 2 --> A' + e( 20 - 21) = 6.83773 eV 2 --> A'' + e( 22 - 22) = 7.07092 eV 1 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A'' + e( 25 - 26) = 8.47594 eV 2 --> A' + e( 25 - 26) = 8.47594 eV 2 --> A'' + e( 27 - 27) = 8.49595 eV 1 --> A'' + e( 28 - 28) = 8.53406 eV 1 --> A'' + e( 29 - 29) = 11.37446 eV 1 --> A' + e( 30 - 30) = 11.42183 eV 1 --> A'' + e( 31 - 31) = 11.77646 eV 1 --> A' + e( 32 - 32) = 11.82285 eV 1 --> A'' + e( 33 - 33) = 19.47833 eV 1 --> A' + e( 34 - 34) = 19.55685 eV 1 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A'' + e( 37 - 38) = 19.61249 eV 2 --> A' + e( 37 - 38) = 19.61249 eV 2 --> A'' + e( 39 - 39) = 20.97185 eV 1 --> A' + e( 40 - 40) = 21.03317 eV 1 --> A'' + e( 41 - 41) = 21.44397 eV 1 --> A' + e( 42 - 42) = 21.49892 eV 1 --> A'' + e( 43 - 43) = 21.63140 eV 1 --> A' + e( 44 - 44) = 21.64065 eV 1 --> A' + e( 45 - 45) = 24.56074 eV 1 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A'' + e( 48 - 49) = 25.04624 eV 2 --> A' + e( 48 - 49) = 25.04624 eV 2 --> A'' + e( 50 - 50) = 25.24871 eV 1 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A'' + e( 53 - 54) = 26.10384 eV 2 --> A' + e( 53 - 54) = 26.10384 eV 2 --> A'' + e( 55 - 55) = 26.14886 eV 1 --> A'' + e( 56 - 56) = 26.32158 eV 1 --> A'' + e( 57 - 57) = 26.51053 eV 1 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A'' + e( 60 - 60) = 26.99123 eV 1 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A'' + e( 63 - 63) = 27.97325 eV 1 --> A' + e( 64 - 64) = 27.98290 eV 1 --> A' + e( 65 - 65) = 33.25018 eV 1 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A'' + e( 68 - 69) = 33.93989 eV 2 --> A' + e( 68 - 69) = 33.93989 eV 2 --> A'' + e( 70 - 70) = 34.12453 eV 1 --> A' + e( 71 - 71) = 34.12571 eV 1 --> A' + e( 72 - 72) = 34.18361 eV 1 --> A' + e( 73 - 73) = 35.37734 eV 1 --> A' + e( 74 - 74) = 35.41756 eV 1 --> A'' + e( 75 - 75) = 36.45315 eV 1 --> A' + e( 76 - 76) = 36.54971 eV 1 --> A'' + e( 77 - 77) = 36.68848 eV 1 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A'' + e( 80 - 81) = 37.14532 eV 2 --> A' + e( 80 - 81) = 37.14532 eV 2 --> A'' + e( 82 - 82) = 37.32538 eV 1 --> A' + e( 83 - 83) = 39.00563 eV 1 --> A' + e( 84 - 84) = 39.05157 eV 1 --> A' + e( 85 - 85) = 40.39054 eV 1 --> A'' + e( 86 - 87) = 40.78940 eV 2 --> A' + e( 86 - 87) = 40.78940 eV 2 --> A'' + e( 88 - 89) = 41.37970 eV 2 --> A' + e( 88 - 89) = 41.37970 eV 2 --> A'' + e( 90 - 90) = 41.63186 eV 1 --> A'' + e( 91 - 91) = 44.17347 eV 1 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A'' + e( 94 - 95) = 44.56653 eV 2 --> A' + e( 94 - 95) = 44.56653 eV 2 --> A'' + e( 96 - 96) = 44.77318 eV 1 --> A' + e( 97 - 97) = 49.39048 eV 1 --> A'' + e( 98 - 99) = 49.66270 eV 2 --> A' + e( 98 - 99) = 49.66270 eV 2 --> A'' + e(100 -101) = 50.12765 eV 2 --> A' + e(100 -101) = 50.12765 eV 2 --> A'' + e(102 -102) = 50.30875 eV 1 --> A'' + e(103 -103) = 51.85674 eV 1 --> A' + e(104 -104) = 51.97327 eV 1 --> A'' + e(105 -105) = 53.07141 eV 1 --> A' + e(106 -106) = 53.21683 eV 1 --> A'' + e(107 -107) = 54.81613 eV 1 --> A' + e(108 -109) = 54.87259 eV 2 --> A' + e(108 -109) = 54.87259 eV 2 --> A'' + e(110 -111) = 55.09732 eV 2 --> A' + e(110 -111) = 55.09732 eV 2 --> A'' + e(112 -112) = 55.21008 eV 1 --> A' + e(113 -113) = 55.76143 eV 1 --> A' + e(114 -114) = 55.78259 eV 1 --> A'' + e(115 -115) = 56.52797 eV 1 --> A' + e(116 -116) = 56.59295 eV 1 --> A'' + e(117 -117) = 57.06360 eV 1 --> A' + e(118 -118) = 57.11614 eV 1 --> A' + e(119 -120) = 57.66370 eV 2 --> A' + e(119 -120) = 57.66370 eV 2 --> A'' + e(121 -121) = 57.73264 eV 1 --> A' + e(122 -123) = 57.76565 eV 2 --> A' + e(122 -123) = 57.76565 eV 2 --> A'' + e(124 -124) = 57.85158 eV 1 --> A' + e(125 -125) = 58.10650 eV 1 --> A'' + e(126 -126) = 58.14827 eV 1 --> A' + e(127 -127) = 58.16618 eV 1 --> A' + e(128 -129) = 58.86830 eV 2 --> A' + e(128 -129) = 58.86830 eV 2 --> A'' + e(130 -131) = 60.21420 eV 2 --> A' + e(130 -131) = 60.21420 eV 2 --> A'' + e(132 -132) = 60.91572 eV 1 --> A'' + e(133 -133) = 63.16106 eV 1 --> A' + e(134 -135) = 63.93290 eV 2 --> A' + e(134 -135) = 63.93290 eV 2 --> A'' + e(136 -136) = 64.32239 eV 1 --> A'' + e(137 -137) = 64.35932 eV 1 --> A' + e(138 -139) = 64.44388 eV 2 --> A' + e(138 -139) = 64.44388 eV 2 --> A'' + e(140 -141) = 64.79929 eV 2 --> A' + e(140 -141) = 64.79929 eV 2 --> A'' + e(142 -143) = 64.81949 eV 2 --> A' + e(142 -143) = 64.81949 eV 2 --> A'' + e(144 -144) = 64.85503 eV 1 --> A'' + e(145 -146) = 65.97873 eV 2 --> A' + e(145 -146) = 65.97873 eV 2 --> A'' + e(147 -147) = 66.34915 eV 1 --> A' + e(148 -149) = 66.65620 eV 2 --> A' + e(148 -149) = 66.65620 eV 2 --> A'' + e(150 -150) = 67.28972 eV 1 --> A' + e(151 -151) = 70.43085 eV 1 --> A' + e(152 -153) = 70.86794 eV 2 --> A' + e(152 -153) = 70.86794 eV 2 --> A'' + e(154 -155) = 71.84259 eV 2 --> A' + e(154 -155) = 71.84259 eV 2 --> A'' + e(156 -156) = 72.34282 eV 1 --> A' + e(157 -157) = 72.62005 eV 1 --> A'' + e(158 -158) = 72.64204 eV 1 --> A' + e(159 -159) = 72.82011 eV 1 --> A'' + e(160 -160) = 72.85022 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22917, 0.29167, 0.22917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.37560 eV 1 --> A' + e( 2 - 2) = -6.37545 eV 1 --> A' + e( 3 - 3) = -2.73427 eV 1 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A'' + e( 6 - 7) = -1.75659 eV 2 --> A' + e( 6 - 7) = -1.75659 eV 2 --> A'' + e( 8 - 8) = -1.46335 eV 1 --> A' + e( 9 - 9) = 2.03102 eV 1 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A'' + e( 12 - 13) = 2.90740 eV 2 --> A' + e( 12 - 13) = 2.90740 eV 2 --> A'' + e( 14 - 14) = 3.22149 eV 1 --> A' + e( 15 - 15) = 6.10767 eV 1 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A'' + e( 18 - 18) = 6.79986 eV 1 --> A' + e( 19 - 19) = 6.80049 eV 1 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A'' + e( 22 - 22) = 7.18017 eV 1 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A'' + e( 25 - 26) = 8.46138 eV 2 --> A' + e( 25 - 26) = 8.46138 eV 2 --> A'' + e( 27 - 27) = 8.49934 eV 1 --> A'' + e( 28 - 28) = 8.54667 eV 1 --> A'' + e( 29 - 29) = 11.28558 eV 1 --> A' + e( 30 - 30) = 11.35866 eV 1 --> A'' + e( 31 - 31) = 11.78634 eV 1 --> A' + e( 32 - 32) = 11.85840 eV 1 --> A'' + e( 33 - 33) = 19.46805 eV 1 --> A' + e( 34 - 34) = 19.56781 eV 1 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A'' + e( 37 - 38) = 19.65996 eV 2 --> A' + e( 37 - 38) = 19.65996 eV 2 --> A'' + e( 39 - 39) = 20.90278 eV 1 --> A' + e( 40 - 40) = 20.99853 eV 1 --> A'' + e( 41 - 41) = 21.49700 eV 1 --> A' + e( 42 - 42) = 21.57895 eV 1 --> A'' + e( 43 - 43) = 21.66063 eV 1 --> A' + e( 44 - 44) = 21.68012 eV 1 --> A' + e( 45 - 45) = 24.49256 eV 1 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A'' + e( 48 - 49) = 25.08535 eV 2 --> A' + e( 48 - 49) = 25.08535 eV 2 --> A'' + e( 50 - 50) = 25.34984 eV 1 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A'' + e( 53 - 54) = 26.04023 eV 2 --> A' + e( 53 - 54) = 26.04023 eV 2 --> A'' + e( 55 - 55) = 26.11744 eV 1 --> A'' + e( 56 - 56) = 26.33376 eV 1 --> A'' + e( 57 - 57) = 26.44746 eV 1 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A'' + e( 60 - 60) = 27.04974 eV 1 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A'' + e( 63 - 63) = 27.93527 eV 1 --> A' + e( 64 - 64) = 27.95726 eV 1 --> A' + e( 65 - 65) = 33.11687 eV 1 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A'' + e( 68 - 69) = 33.97430 eV 2 --> A' + e( 68 - 69) = 33.97430 eV 2 --> A'' + e( 70 - 70) = 34.13639 eV 1 --> A' + e( 71 - 71) = 34.13925 eV 1 --> A' + e( 72 - 72) = 34.28017 eV 1 --> A' + e( 73 - 73) = 35.23718 eV 1 --> A' + e( 74 - 74) = 35.29075 eV 1 --> A'' + e( 75 - 75) = 36.54461 eV 1 --> A' + e( 76 - 76) = 36.60052 eV 1 --> A' + e( 77 - 77) = 36.70463 eV 1 --> A'' + e( 78 - 79) = 36.77614 eV 2 --> A' + e( 78 - 79) = 36.77614 eV 2 --> A'' + e( 80 - 81) = 37.16228 eV 2 --> A' + e( 80 - 81) = 37.16228 eV 2 --> A'' + e( 82 - 82) = 37.39659 eV 1 --> A' + e( 83 - 83) = 39.07377 eV 1 --> A' + e( 84 - 84) = 39.15928 eV 1 --> A' + e( 85 - 85) = 40.20982 eV 1 --> A'' + e( 86 - 87) = 40.73428 eV 2 --> A' + e( 86 - 87) = 40.73428 eV 2 --> A'' + e( 88 - 89) = 41.44247 eV 2 --> A' + e( 88 - 89) = 41.44247 eV 2 --> A'' + e( 90 - 90) = 41.74401 eV 1 --> A'' + e( 91 - 91) = 44.11487 eV 1 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A'' + e( 94 - 95) = 44.58744 eV 2 --> A' + e( 94 - 95) = 44.58744 eV 2 --> A'' + e( 96 - 96) = 44.86461 eV 1 --> A' + e( 97 - 97) = 49.34024 eV 1 --> A'' + e( 98 - 99) = 49.68549 eV 2 --> A' + e( 98 - 99) = 49.68549 eV 2 --> A'' + e(100 -101) = 50.26190 eV 2 --> A' + e(100 -101) = 50.26190 eV 2 --> A'' + e(102 -102) = 50.47040 eV 1 --> A'' + e(103 -103) = 51.65642 eV 1 --> A' + e(104 -104) = 51.83208 eV 1 --> A'' + e(105 -105) = 53.15559 eV 1 --> A' + e(106 -106) = 53.38631 eV 1 --> A'' + e(107 -107) = 54.74915 eV 1 --> A' + e(108 -109) = 54.79828 eV 2 --> A' + e(108 -109) = 54.79828 eV 2 --> A'' + e(110 -111) = 55.09137 eV 2 --> A' + e(110 -111) = 55.09137 eV 2 --> A'' + e(112 -112) = 55.22912 eV 1 --> A' + e(113 -113) = 55.65028 eV 1 --> A' + e(114 -114) = 55.67756 eV 1 --> A'' + e(115 -115) = 56.58492 eV 1 --> A' + e(116 -116) = 56.68789 eV 1 --> A'' + e(117 -117) = 57.09146 eV 1 --> A' + e(118 -118) = 57.18126 eV 1 --> A' + e(119 -120) = 57.60405 eV 2 --> A' + e(119 -120) = 57.60405 eV 2 --> A'' + e(121 -121) = 57.73202 eV 1 --> A' + e(122 -123) = 57.75712 eV 2 --> A' + e(122 -123) = 57.75712 eV 2 --> A'' + e(124 -124) = 57.76019 eV 1 --> A'' + e(125 -125) = 57.87449 eV 1 --> A' + e(126 -126) = 58.18595 eV 1 --> A' + e(127 -127) = 58.22252 eV 1 --> A' + e(128 -129) = 58.74362 eV 2 --> A' + e(128 -129) = 58.74362 eV 2 --> A'' + e(130 -131) = 60.38337 eV 2 --> A' + e(130 -131) = 60.38337 eV 2 --> A'' + e(132 -132) = 61.26848 eV 1 --> A'' + e(133 -133) = 62.78912 eV 1 --> A' + e(134 -135) = 63.80414 eV 2 --> A' + e(134 -135) = 63.80414 eV 2 --> A'' + e(136 -136) = 64.11010 eV 1 --> A' + e(137 -137) = 64.26482 eV 1 --> A'' + e(138 -139) = 64.43190 eV 2 --> A' + e(138 -139) = 64.43190 eV 2 --> A'' + e(140 -141) = 64.78617 eV 2 --> A' + e(140 -141) = 64.78617 eV 2 --> A'' + e(142 -143) = 64.86997 eV 2 --> A' + e(142 -143) = 64.86997 eV 2 --> A'' + e(144 -144) = 64.92943 eV 1 --> A'' + e(145 -146) = 66.08237 eV 2 --> A' + e(145 -146) = 66.08237 eV 2 --> A'' + e(147 -147) = 66.61615 eV 1 --> A' + e(148 -149) = 66.81452 eV 2 --> A' + e(148 -149) = 66.81452 eV 2 --> A'' + e(150 -150) = 67.61289 eV 1 --> A' + e(151 -151) = 70.18844 eV 1 --> A' + e(152 -153) = 70.70537 eV 2 --> A' + e(152 -153) = 70.70537 eV 2 --> A'' + e(154 -155) = 71.91329 eV 2 --> A' + e(154 -155) = 71.91329 eV 2 --> A'' + e(156 -156) = 72.52894 eV 1 --> A' + e(157 -157) = 72.56394 eV 1 --> A'' + e(158 -158) = 72.59801 eV 1 --> A' + e(159 -159) = 72.81607 eV 1 --> A'' + e(160 -160) = 72.86602 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.30000, 0.22500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.36519 eV 1 --> A' + e( 2 - 2) = -6.36505 eV 1 --> A' + e( 3 - 3) = -2.86191 eV 1 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A'' + e( 6 - 7) = -1.68702 eV 2 --> A' + e( 6 - 7) = -1.68702 eV 2 --> A'' + e( 8 - 8) = -1.34503 eV 1 --> A' + e( 9 - 9) = 1.93599 eV 1 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A'' + e( 12 - 13) = 2.97750 eV 2 --> A' + e( 12 - 13) = 2.97750 eV 2 --> A'' + e( 14 - 14) = 3.35672 eV 1 --> A' + e( 15 - 15) = 6.00386 eV 1 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A'' + e( 18 - 18) = 6.80480 eV 1 --> A' + e( 19 - 19) = 6.80539 eV 1 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A'' + e( 22 - 22) = 7.28965 eV 1 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A'' + e( 25 - 26) = 8.44577 eV 2 --> A' + e( 25 - 26) = 8.44577 eV 2 --> A'' + e( 27 - 27) = 8.50404 eV 1 --> A'' + e( 28 - 28) = 8.56104 eV 1 --> A'' + e( 29 - 29) = 11.18923 eV 1 --> A' + e( 30 - 30) = 11.29338 eV 1 --> A'' + e( 31 - 31) = 11.78675 eV 1 --> A' + e( 32 - 32) = 11.89051 eV 1 --> A'' + e( 33 - 33) = 19.45725 eV 1 --> A' + e( 34 - 34) = 19.57936 eV 1 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A'' + e( 37 - 38) = 19.71639 eV 2 --> A' + e( 37 - 38) = 19.71639 eV 2 --> A'' + e( 39 - 39) = 20.83166 eV 1 --> A' + e( 40 - 40) = 20.96932 eV 1 --> A'' + e( 41 - 41) = 21.55004 eV 1 --> A' + e( 42 - 42) = 21.66350 eV 1 --> A'' + e( 43 - 43) = 21.69363 eV 1 --> A' + e( 44 - 44) = 21.72738 eV 1 --> A' + e( 45 - 45) = 24.42906 eV 1 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A'' + e( 48 - 49) = 25.12037 eV 2 --> A' + e( 48 - 49) = 25.12037 eV 2 --> A'' + e( 50 - 50) = 25.45334 eV 1 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A'' + e( 53 - 54) = 25.97601 eV 2 --> A' + e( 53 - 54) = 25.97601 eV 2 --> A'' + e( 55 - 55) = 26.08386 eV 1 --> A'' + e( 56 - 56) = 26.34252 eV 1 --> A'' + e( 57 - 57) = 26.38361 eV 1 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A'' + e( 60 - 60) = 27.10706 eV 1 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A'' + e( 63 - 63) = 27.88977 eV 1 --> A' + e( 64 - 64) = 27.92807 eV 1 --> A' + e( 65 - 65) = 32.97962 eV 1 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A'' + e( 68 - 69) = 34.00402 eV 2 --> A' + e( 68 - 69) = 34.00402 eV 2 --> A'' + e( 70 - 70) = 34.15001 eV 1 --> A' + e( 71 - 71) = 34.15490 eV 1 --> A' + e( 72 - 72) = 34.37145 eV 1 --> A' + e( 73 - 73) = 35.10246 eV 1 --> A' + e( 74 - 74) = 35.16751 eV 1 --> A'' + e( 75 - 75) = 36.51145 eV 1 --> A' + e( 76 - 76) = 36.62144 eV 1 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A'' + e( 79 - 79) = 36.86226 eV 1 --> A'' + e( 80 - 81) = 37.17113 eV 2 --> A' + e( 80 - 81) = 37.17113 eV 2 --> A'' + e( 82 - 82) = 37.46516 eV 1 --> A' + e( 83 - 83) = 39.15203 eV 1 --> A' + e( 84 - 84) = 39.29424 eV 1 --> A' + e( 85 - 85) = 40.02572 eV 1 --> A'' + e( 86 - 87) = 40.68746 eV 2 --> A' + e( 86 - 87) = 40.68746 eV 2 --> A'' + e( 88 - 89) = 41.49393 eV 2 --> A' + e( 88 - 89) = 41.49393 eV 2 --> A'' + e( 90 - 90) = 41.84305 eV 1 --> A'' + e( 91 - 91) = 44.05971 eV 1 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A'' + e( 94 - 95) = 44.60495 eV 2 --> A' + e( 94 - 95) = 44.60495 eV 2 --> A'' + e( 96 - 96) = 44.95869 eV 1 --> A' + e( 97 - 97) = 49.30797 eV 1 --> A'' + e( 98 - 99) = 49.72466 eV 2 --> A' + e( 98 - 99) = 49.72466 eV 2 --> A'' + e(100 -101) = 50.40951 eV 2 --> A' + e(100 -101) = 50.40951 eV 2 --> A'' + e(102 -102) = 50.63850 eV 1 --> A'' + e(103 -103) = 51.45005 eV 1 --> A' + e(104 -104) = 51.69433 eV 1 --> A'' + e(105 -105) = 53.22270 eV 1 --> A' + e(106 -106) = 53.55882 eV 1 --> A'' + e(107 -107) = 54.68104 eV 1 --> A' + e(108 -109) = 54.71154 eV 2 --> A' + e(108 -109) = 54.71154 eV 2 --> A'' + e(110 -111) = 55.08061 eV 2 --> A' + e(110 -111) = 55.08061 eV 2 --> A'' + e(112 -112) = 55.23817 eV 1 --> A' + e(113 -113) = 55.53866 eV 1 --> A' + e(114 -114) = 55.57210 eV 1 --> A'' + e(115 -115) = 56.63392 eV 1 --> A' + e(116 -116) = 56.78109 eV 1 --> A'' + e(117 -117) = 57.11728 eV 1 --> A' + e(118 -118) = 57.24796 eV 1 --> A' + e(119 -119) = 57.41553 eV 1 --> A'' + e(120 -121) = 57.52789 eV 2 --> A' + e(120 -121) = 57.52789 eV 2 --> A'' + e(122 -122) = 57.73505 eV 1 --> A' + e(123 -124) = 57.74732 eV 2 --> A' + e(123 -124) = 57.74732 eV 2 --> A'' + e(125 -125) = 57.89601 eV 1 --> A' + e(126 -126) = 58.23490 eV 1 --> A' + e(127 -127) = 58.30121 eV 1 --> A' + e(128 -129) = 58.63803 eV 2 --> A' + e(128 -129) = 58.63803 eV 2 --> A'' + e(130 -131) = 60.54549 eV 2 --> A' + e(130 -131) = 60.54549 eV 2 --> A'' + e(132 -132) = 61.61995 eV 1 --> A'' + e(133 -133) = 62.41248 eV 1 --> A' + e(134 -135) = 63.68492 eV 2 --> A' + e(134 -135) = 63.68492 eV 2 --> A'' + e(136 -136) = 63.85476 eV 1 --> A' + e(137 -137) = 64.20862 eV 1 --> A'' + e(138 -139) = 64.42851 eV 2 --> A' + e(138 -139) = 64.42851 eV 2 --> A'' + e(140 -141) = 64.72015 eV 2 --> A' + e(140 -141) = 64.72015 eV 2 --> A'' + e(142 -143) = 64.94573 eV 2 --> A' + e(142 -143) = 64.94573 eV 2 --> A'' + e(144 -144) = 65.00576 eV 1 --> A'' + e(145 -146) = 66.22493 eV 2 --> A' + e(145 -146) = 66.22493 eV 2 --> A'' + e(147 -147) = 66.87884 eV 1 --> A' + e(148 -149) = 66.97675 eV 2 --> A' + e(148 -149) = 66.97675 eV 2 --> A'' + e(150 -150) = 67.93097 eV 1 --> A' + e(151 -151) = 69.95998 eV 1 --> A' + e(152 -153) = 70.53640 eV 2 --> A' + e(152 -153) = 70.53640 eV 2 --> A'' + e(154 -155) = 71.97066 eV 2 --> A' + e(154 -155) = 71.97066 eV 2 --> A'' + e(156 -156) = 72.49996 eV 1 --> A'' + e(157 -157) = 72.54821 eV 1 --> A' + e(158 -158) = 72.69149 eV 1 --> A' + e(159 -159) = 72.80576 eV 1 --> A'' + e(160 -160) = 72.88158 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22083, 0.30833, 0.22083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.35282 eV 2 --> 2 A' + e( 3 - 3) = -2.98881 eV 1 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A'' + e( 6 - 7) = -1.61671 eV 2 --> A' + e( 6 - 7) = -1.61671 eV 2 --> A'' + e( 8 - 8) = -1.23100 eV 1 --> A' + e( 9 - 9) = 1.84796 eV 1 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A'' + e( 12 - 13) = 3.04950 eV 2 --> A' + e( 12 - 13) = 3.04950 eV 2 --> A'' + e( 14 - 14) = 3.49406 eV 1 --> A' + e( 15 - 15) = 5.90101 eV 1 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A'' + e( 18 - 18) = 6.81068 eV 1 --> A' + e( 19 - 19) = 6.81173 eV 1 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A'' + e( 22 - 22) = 7.39928 eV 1 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A'' + e( 25 - 26) = 8.42925 eV 2 --> A' + e( 25 - 26) = 8.42925 eV 2 --> A'' + e( 27 - 27) = 8.51094 eV 1 --> A'' + e( 28 - 28) = 8.57717 eV 1 --> A'' + e( 29 - 29) = 11.08557 eV 1 --> A' + e( 30 - 30) = 11.22598 eV 1 --> A'' + e( 31 - 31) = 11.77822 eV 1 --> A' + e( 32 - 32) = 11.91872 eV 1 --> A'' + e( 33 - 33) = 19.44581 eV 1 --> A' + e( 34 - 34) = 19.59162 eV 1 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A'' + e( 37 - 38) = 19.78227 eV 2 --> A' + e( 37 - 38) = 19.78227 eV 2 --> A'' + e( 39 - 39) = 20.75862 eV 1 --> A' + e( 40 - 40) = 20.94587 eV 1 --> A'' + e( 41 - 41) = 21.60748 eV 1 --> A' + e( 42 - 42) = 21.72854 eV 1 --> A' + e( 43 - 43) = 21.75233 eV 1 --> A'' + e( 44 - 44) = 21.78280 eV 1 --> A' + e( 45 - 45) = 24.37042 eV 1 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A'' + e( 48 - 49) = 25.15057 eV 2 --> A' + e( 48 - 49) = 25.15057 eV 2 --> A'' + e( 50 - 50) = 25.55936 eV 1 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A'' + e( 53 - 54) = 25.91484 eV 2 --> A' + e( 53 - 54) = 25.91484 eV 2 --> A'' + e( 55 - 55) = 26.04814 eV 1 --> A'' + e( 56 - 56) = 26.31895 eV 1 --> A' + e( 57 - 57) = 26.34876 eV 1 --> A'' + e( 58 - 59) = 26.99304 eV 2 --> A' + e( 58 - 59) = 26.99304 eV 2 --> A'' + e( 60 - 60) = 27.16547 eV 1 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A'' + e( 63 - 63) = 27.83482 eV 1 --> A' + e( 64 - 64) = 27.89443 eV 1 --> A' + e( 65 - 65) = 32.84198 eV 1 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A'' + e( 68 - 69) = 34.02919 eV 2 --> A' + e( 68 - 69) = 34.02919 eV 2 --> A'' + e( 70 - 70) = 34.16649 eV 1 --> A' + e( 71 - 71) = 34.17315 eV 1 --> A' + e( 72 - 72) = 34.45719 eV 1 --> A' + e( 73 - 73) = 34.97463 eV 1 --> A' + e( 74 - 74) = 35.04796 eV 1 --> A'' + e( 75 - 75) = 36.42153 eV 1 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A'' + e( 78 - 78) = 36.68410 eV 1 --> A' + e( 79 - 79) = 37.02251 eV 1 --> A'' + e( 80 - 81) = 37.17726 eV 2 --> A' + e( 80 - 81) = 37.17726 eV 2 --> A'' + e( 82 - 82) = 37.53257 eV 1 --> A' + e( 83 - 83) = 39.24073 eV 1 --> A' + e( 84 - 84) = 39.45366 eV 1 --> A' + e( 85 - 85) = 39.84015 eV 1 --> A'' + e( 86 - 87) = 40.64942 eV 2 --> A' + e( 86 - 87) = 40.64942 eV 2 --> A'' + e( 88 - 89) = 41.53066 eV 2 --> A' + e( 88 - 89) = 41.53066 eV 2 --> A'' + e( 90 - 90) = 41.92824 eV 1 --> A'' + e( 91 - 91) = 44.00788 eV 1 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A'' + e( 94 - 95) = 44.62004 eV 2 --> A' + e( 94 - 95) = 44.62004 eV 2 --> A'' + e( 96 - 96) = 45.05582 eV 1 --> A' + e( 97 - 97) = 49.29441 eV 1 --> A'' + e( 98 - 99) = 49.77907 eV 2 --> A' + e( 98 - 99) = 49.77907 eV 2 --> A'' + e(100 -101) = 50.56950 eV 2 --> A' + e(100 -101) = 50.56950 eV 2 --> A'' + e(102 -102) = 50.81220 eV 1 --> A'' + e(103 -103) = 51.23873 eV 1 --> A' + e(104 -104) = 51.55994 eV 1 --> A'' + e(105 -105) = 53.27353 eV 1 --> A' + e(106 -106) = 53.73425 eV 1 --> A'' + e(107 -108) = 54.61232 eV 2 --> A' + e(107 -108) = 54.61232 eV 2 --> A'' + e(109 -109) = 54.61259 eV 1 --> A' + e(110 -111) = 55.06594 eV 2 --> A' + e(110 -111) = 55.06594 eV 2 --> A'' + e(112 -112) = 55.23696 eV 1 --> A' + e(113 -113) = 55.43271 eV 1 --> A' + e(114 -114) = 55.46642 eV 1 --> A'' + e(115 -115) = 56.67753 eV 1 --> A' + e(116 -116) = 56.87246 eV 1 --> A'' + e(117 -117) = 57.07267 eV 1 --> A'' + e(118 -118) = 57.14022 eV 1 --> A' + e(119 -119) = 57.31003 eV 1 --> A' + e(120 -121) = 57.43622 eV 2 --> A' + e(120 -121) = 57.43622 eV 2 --> A'' + e(122 -123) = 57.73726 eV 2 --> A' + e(122 -123) = 57.73726 eV 2 --> A'' + e(124 -124) = 57.74164 eV 1 --> A' + e(125 -125) = 57.91660 eV 1 --> A' + e(126 -126) = 58.29524 eV 1 --> A' + e(127 -127) = 58.40546 eV 1 --> A' + e(128 -129) = 58.55161 eV 2 --> A' + e(128 -129) = 58.55161 eV 2 --> A'' + e(130 -131) = 60.69835 eV 2 --> A' + e(130 -131) = 60.69835 eV 2 --> A'' + e(132 -132) = 61.97033 eV 1 --> A'' + e(133 -133) = 62.03300 eV 1 --> A' + e(134 -135) = 63.57616 eV 2 --> A' + e(134 -135) = 63.57616 eV 2 --> A'' + e(136 -136) = 63.60333 eV 1 --> A' + e(137 -137) = 64.15543 eV 1 --> A'' + e(138 -139) = 64.43287 eV 2 --> A' + e(138 -139) = 64.43287 eV 2 --> A'' + e(140 -141) = 64.63721 eV 2 --> A' + e(140 -141) = 64.63721 eV 2 --> A'' + e(142 -143) = 65.02673 eV 2 --> A' + e(142 -143) = 65.02673 eV 2 --> A'' + e(144 -144) = 65.08412 eV 1 --> A'' + e(145 -146) = 66.39152 eV 2 --> A' + e(145 -146) = 66.39152 eV 2 --> A'' + e(147 -147) = 67.12060 eV 1 --> A' + e(148 -149) = 67.14220 eV 2 --> A' + e(148 -149) = 67.14220 eV 2 --> A'' + e(150 -150) = 68.23799 eV 1 --> A' + e(151 -151) = 69.75449 eV 1 --> A' + e(152 -153) = 70.36479 eV 2 --> A' + e(152 -153) = 70.36479 eV 2 --> A'' + e(154 -155) = 72.01627 eV 2 --> A' + e(154 -155) = 72.01627 eV 2 --> A'' + e(156 -156) = 72.42774 eV 1 --> A'' + e(157 -157) = 72.49667 eV 1 --> A' + e(158 -158) = 72.78916 eV 1 --> A'' + e(159 -160) = 72.81107 eV 2 --> A' + e(159 -160) = 72.81107 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.31667, 0.21667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.33861 eV 2 --> 2 A' + e( 3 - 3) = -3.11486 eV 1 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A'' + e( 6 - 7) = -1.54578 eV 2 --> A' + e( 6 - 7) = -1.54578 eV 2 --> A'' + e( 8 - 8) = -1.12248 eV 1 --> A' + e( 9 - 9) = 1.76811 eV 1 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A'' + e( 12 - 13) = 3.12296 eV 2 --> A' + e( 12 - 13) = 3.12296 eV 2 --> A'' + e( 14 - 14) = 3.63340 eV 1 --> A' + e( 15 - 15) = 5.79940 eV 1 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A'' + e( 18 - 18) = 6.81697 eV 1 --> A' + e( 19 - 19) = 6.81892 eV 1 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A'' + e( 22 - 22) = 7.50903 eV 1 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A'' + e( 25 - 26) = 8.41337 eV 2 --> A' + e( 25 - 26) = 8.41337 eV 2 --> A'' + e( 27 - 27) = 8.51990 eV 1 --> A'' + e( 28 - 28) = 8.59506 eV 1 --> A'' + e( 29 - 29) = 10.97472 eV 1 --> A' + e( 30 - 30) = 11.15669 eV 1 --> A'' + e( 31 - 31) = 11.76092 eV 1 --> A' + e( 32 - 32) = 11.94314 eV 1 --> A'' + e( 33 - 33) = 19.43362 eV 1 --> A' + e( 34 - 34) = 19.60472 eV 1 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A'' + e( 37 - 38) = 19.85676 eV 2 --> A' + e( 37 - 38) = 19.85676 eV 2 --> A'' + e( 39 - 39) = 20.68451 eV 1 --> A' + e( 40 - 40) = 20.92752 eV 1 --> A'' + e( 41 - 41) = 21.66668 eV 1 --> A' + e( 42 - 42) = 21.76349 eV 1 --> A' + e( 43 - 43) = 21.84504 eV 1 --> A'' + e( 44 - 44) = 21.84674 eV 1 --> A' + e( 45 - 45) = 24.31682 eV 1 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A'' + e( 48 - 49) = 25.17184 eV 2 --> A' + e( 48 - 49) = 25.17184 eV 2 --> A'' + e( 50 - 51) = 25.60289 eV 2 --> A' + e( 50 - 51) = 25.60289 eV 2 --> A'' + e( 52 - 52) = 25.66753 eV 1 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A'' + e( 55 - 55) = 26.01027 eV 1 --> A'' + e( 56 - 56) = 26.25344 eV 1 --> A' + e( 57 - 57) = 26.35243 eV 1 --> A'' + e( 58 - 59) = 27.04222 eV 2 --> A' + e( 58 - 59) = 27.04222 eV 2 --> A'' + e( 60 - 60) = 27.22227 eV 1 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A'' + e( 63 - 63) = 27.76939 eV 1 --> A' + e( 64 - 64) = 27.85756 eV 1 --> A' + e( 65 - 65) = 32.70132 eV 1 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A'' + e( 68 - 69) = 34.04942 eV 2 --> A' + e( 68 - 69) = 34.04942 eV 2 --> A'' + e( 70 - 70) = 34.18444 eV 1 --> A' + e( 71 - 71) = 34.19281 eV 1 --> A' + e( 72 - 72) = 34.53714 eV 1 --> A' + e( 73 - 73) = 34.85523 eV 1 --> A' + e( 74 - 74) = 34.93214 eV 1 --> A'' + e( 75 - 75) = 36.33103 eV 1 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A'' + e( 78 - 78) = 36.73311 eV 1 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A'' + e( 81 - 81) = 37.18535 eV 1 --> A'' + e( 82 - 82) = 37.59653 eV 1 --> A' + e( 83 - 83) = 39.33878 eV 1 --> A' + e( 84 - 84) = 39.63636 eV 1 --> A' + e( 85 - 85) = 39.65386 eV 1 --> A'' + e( 86 - 87) = 40.62010 eV 2 --> A' + e( 86 - 87) = 40.62010 eV 2 --> A'' + e( 88 - 89) = 41.54994 eV 2 --> A' + e( 88 - 89) = 41.54994 eV 2 --> A'' + e( 90 - 90) = 41.99904 eV 1 --> A'' + e( 91 - 91) = 43.95921 eV 1 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A'' + e( 94 - 95) = 44.63285 eV 2 --> A' + e( 94 - 95) = 44.63285 eV 2 --> A'' + e( 96 - 96) = 45.15582 eV 1 --> A' + e( 97 - 97) = 49.30004 eV 1 --> A'' + e( 98 - 99) = 49.84728 eV 2 --> A' + e( 98 - 99) = 49.84728 eV 2 --> A'' + e(100 -101) = 50.74014 eV 2 --> A' + e(100 -101) = 50.74014 eV 2 --> A'' + e(102 -102) = 50.99047 eV 1 --> A'' + e(103 -103) = 51.02349 eV 1 --> A' + e(104 -104) = 51.42888 eV 1 --> A'' + e(105 -105) = 53.30913 eV 1 --> A' + e(106 -106) = 53.91260 eV 1 --> A'' + e(107 -108) = 54.50045 eV 2 --> A' + e(107 -108) = 54.50045 eV 2 --> A'' + e(109 -109) = 54.54457 eV 1 --> A' + e(110 -111) = 55.04777 eV 2 --> A' + e(110 -111) = 55.04777 eV 2 --> A'' + e(112 -112) = 55.22475 eV 1 --> A' + e(113 -113) = 55.32589 eV 1 --> A' + e(114 -114) = 55.36114 eV 1 --> A'' + e(115 -115) = 56.71388 eV 1 --> A' + e(116 -116) = 56.73178 eV 1 --> A'' + e(117 -117) = 56.96053 eV 1 --> A'' + e(118 -118) = 57.15512 eV 1 --> A' + e(119 -120) = 57.33087 eV 2 --> A' + e(119 -120) = 57.33087 eV 2 --> A'' + e(121 -121) = 57.37006 eV 1 --> A' + e(122 -123) = 57.72684 eV 2 --> A' + e(122 -123) = 57.72684 eV 2 --> A'' + e(124 -124) = 57.75162 eV 1 --> A' + e(125 -125) = 57.93431 eV 1 --> A' + e(126 -126) = 58.36804 eV 1 --> A' + e(127 -128) = 58.48198 eV 2 --> A' + e(127 -128) = 58.48198 eV 2 --> A'' + e(129 -129) = 58.53628 eV 1 --> A' + e(130 -131) = 60.83902 eV 2 --> A' + e(130 -131) = 60.83902 eV 2 --> A'' + e(132 -132) = 61.65207 eV 1 --> A' + e(133 -133) = 62.31817 eV 1 --> A'' + e(134 -134) = 63.36071 eV 1 --> A' + e(135 -136) = 63.47829 eV 2 --> A' + e(135 -136) = 63.47829 eV 2 --> A'' + e(137 -137) = 64.10618 eV 1 --> A'' + e(138 -139) = 64.43728 eV 2 --> A' + e(138 -139) = 64.43728 eV 2 --> A'' + e(140 -141) = 64.55536 eV 2 --> A' + e(140 -141) = 64.55536 eV 2 --> A'' + e(142 -143) = 65.11168 eV 2 --> A' + e(142 -143) = 65.11168 eV 2 --> A'' + e(144 -144) = 65.16460 eV 1 --> A'' + e(145 -146) = 66.56913 eV 2 --> A' + e(145 -146) = 66.56913 eV 2 --> A'' + e(147 -148) = 67.30994 eV 2 --> A' + e(147 -148) = 67.30994 eV 2 --> A'' + e(149 -149) = 67.32623 eV 1 --> A' + e(150 -150) = 68.52712 eV 1 --> A' + e(151 -151) = 69.58355 eV 1 --> A' + e(152 -153) = 70.19071 eV 2 --> A' + e(152 -153) = 70.19071 eV 2 --> A'' + e(154 -155) = 72.04920 eV 2 --> A' + e(154 -155) = 72.04920 eV 2 --> A'' + e(156 -156) = 72.34750 eV 1 --> A'' + e(157 -157) = 72.43823 eV 1 --> A' + e(158 -159) = 72.70695 eV 2 --> A' + e(158 -159) = 72.70695 eV 2 --> A'' + e(160 -160) = 72.76568 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.32500, 0.21250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.32256 eV 2 --> 2 A' + e( 3 - 3) = -3.23983 eV 1 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A'' + e( 6 - 7) = -1.47433 eV 2 --> A' + e( 6 - 7) = -1.47433 eV 2 --> A'' + e( 8 - 8) = -1.02114 eV 1 --> A' + e( 9 - 9) = 1.69776 eV 1 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A'' + e( 12 - 13) = 3.19793 eV 2 --> A' + e( 12 - 13) = 3.19793 eV 2 --> A'' + e( 14 - 14) = 3.77466 eV 1 --> A' + e( 15 - 15) = 5.69895 eV 1 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A'' + e( 18 - 18) = 6.82434 eV 1 --> A' + e( 19 - 19) = 6.82705 eV 1 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A'' + e( 22 - 22) = 7.61900 eV 1 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A'' + e( 25 - 26) = 8.39883 eV 2 --> A' + e( 25 - 26) = 8.39883 eV 2 --> A'' + e( 27 - 27) = 8.52961 eV 1 --> A'' + e( 28 - 28) = 8.61477 eV 1 --> A'' + e( 29 - 29) = 10.85731 eV 1 --> A' + e( 30 - 30) = 11.08555 eV 1 --> A'' + e( 31 - 31) = 11.73542 eV 1 --> A' + e( 32 - 32) = 11.96376 eV 1 --> A'' + e( 33 - 33) = 19.42077 eV 1 --> A' + e( 34 - 34) = 19.61890 eV 1 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A'' + e( 37 - 38) = 19.93971 eV 2 --> A' + e( 37 - 38) = 19.93971 eV 2 --> A'' + e( 39 - 39) = 20.60944 eV 1 --> A' + e( 40 - 40) = 20.91456 eV 1 --> A'' + e( 41 - 41) = 21.72858 eV 1 --> A' + e( 42 - 42) = 21.79888 eV 1 --> A' + e( 43 - 43) = 21.91789 eV 1 --> A' + e( 44 - 44) = 21.94191 eV 1 --> A'' + e( 45 - 45) = 24.26859 eV 1 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A'' + e( 48 - 49) = 25.18029 eV 2 --> A' + e( 48 - 49) = 25.18029 eV 2 --> A'' + e( 50 - 51) = 25.51006 eV 2 --> A' + e( 50 - 51) = 25.51006 eV 2 --> A'' + e( 52 - 52) = 25.77667 eV 1 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A'' + e( 55 - 55) = 25.97025 eV 1 --> A'' + e( 56 - 56) = 26.18923 eV 1 --> A' + e( 57 - 57) = 26.35345 eV 1 --> A'' + e( 58 - 59) = 27.08802 eV 2 --> A' + e( 58 - 59) = 27.08802 eV 2 --> A'' + e( 60 - 60) = 27.27874 eV 1 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A'' + e( 63 - 63) = 27.69506 eV 1 --> A' + e( 64 - 64) = 27.81796 eV 1 --> A' + e( 65 - 65) = 32.55604 eV 1 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A'' + e( 68 - 69) = 34.06527 eV 2 --> A' + e( 68 - 69) = 34.06527 eV 2 --> A'' + e( 70 - 70) = 34.20405 eV 1 --> A' + e( 71 - 71) = 34.21502 eV 1 --> A' + e( 72 - 72) = 34.61256 eV 1 --> A' + e( 73 - 73) = 34.74494 eV 1 --> A' + e( 74 - 74) = 34.82020 eV 1 --> A'' + e( 75 - 75) = 36.24143 eV 1 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A'' + e( 78 - 78) = 36.77096 eV 1 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A'' + e( 81 - 81) = 37.35060 eV 1 --> A'' + e( 82 - 82) = 37.65780 eV 1 --> A' + e( 83 - 83) = 39.44554 eV 1 --> A' + e( 84 - 84) = 39.46702 eV 1 --> A'' + e( 85 - 85) = 39.84019 eV 1 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A'' + e( 88 - 89) = 41.55008 eV 2 --> A' + e( 88 - 89) = 41.55008 eV 2 --> A'' + e( 90 - 90) = 42.05521 eV 1 --> A'' + e( 91 - 91) = 43.91389 eV 1 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A'' + e( 94 - 95) = 44.64420 eV 2 --> A' + e( 94 - 95) = 44.64420 eV 2 --> A'' + e( 96 - 96) = 45.25832 eV 1 --> A' + e( 97 - 97) = 49.32507 eV 1 --> A'' + e( 98 - 99) = 49.92749 eV 2 --> A' + e( 98 - 99) = 49.92749 eV 2 --> A'' + e(100 -100) = 50.80522 eV 1 --> A' + e(101 -102) = 50.91980 eV 2 --> A' + e(101 -102) = 50.91980 eV 2 --> A'' + e(103 -103) = 51.17237 eV 1 --> A'' + e(104 -104) = 51.30133 eV 1 --> A'' + e(105 -105) = 53.33110 eV 1 --> A' + e(106 -106) = 54.09384 eV 1 --> A'' + e(107 -108) = 54.37672 eV 2 --> A' + e(107 -108) = 54.37672 eV 2 --> A'' + e(109 -109) = 54.47774 eV 1 --> A' + e(110 -111) = 55.02686 eV 2 --> A' + e(110 -111) = 55.02686 eV 2 --> A'' + e(112 -112) = 55.19948 eV 1 --> A' + e(113 -113) = 55.22139 eV 1 --> A' + e(114 -114) = 55.25536 eV 1 --> A'' + e(115 -115) = 56.39304 eV 1 --> A'' + e(116 -116) = 56.74523 eV 1 --> A' + e(117 -117) = 57.04583 eV 1 --> A'' + e(118 -118) = 57.16259 eV 1 --> A' + e(119 -120) = 57.21510 eV 2 --> A' + e(119 -120) = 57.21510 eV 2 --> A'' + e(121 -121) = 57.42094 eV 1 --> A' + e(122 -123) = 57.71670 eV 2 --> A' + e(122 -123) = 57.71670 eV 2 --> A'' + e(124 -124) = 57.76637 eV 1 --> A' + e(125 -125) = 57.94933 eV 1 --> A' + e(126 -127) = 58.42583 eV 2 --> A' + e(126 -127) = 58.42583 eV 2 --> A'' + e(128 -128) = 58.45348 eV 1 --> A' + e(129 -129) = 58.69354 eV 1 --> A' + e(130 -131) = 60.96604 eV 2 --> A' + e(130 -131) = 60.96604 eV 2 --> A'' + e(132 -132) = 61.27081 eV 1 --> A' + e(133 -133) = 62.65990 eV 1 --> A'' + e(134 -134) = 63.12946 eV 1 --> A' + e(135 -136) = 63.39138 eV 2 --> A' + e(135 -136) = 63.39138 eV 2 --> A'' + e(137 -137) = 64.06253 eV 1 --> A'' + e(138 -139) = 64.39857 eV 2 --> A' + e(138 -139) = 64.39857 eV 2 --> A'' + e(140 -141) = 64.52470 eV 2 --> A' + e(140 -141) = 64.52470 eV 2 --> A'' + e(142 -143) = 65.20049 eV 2 --> A' + e(142 -143) = 65.20049 eV 2 --> A'' + e(144 -144) = 65.24736 eV 1 --> A'' + e(145 -146) = 66.74898 eV 2 --> A' + e(145 -146) = 66.74898 eV 2 --> A'' + e(147 -147) = 67.47728 eV 1 --> A' + e(148 -149) = 67.47911 eV 2 --> A' + e(148 -149) = 67.47911 eV 2 --> A'' + e(150 -150) = 68.79026 eV 1 --> A' + e(151 -151) = 69.46380 eV 1 --> A' + e(152 -153) = 70.01588 eV 2 --> A' + e(152 -153) = 70.01588 eV 2 --> A'' + e(154 -155) = 72.06769 eV 2 --> A' + e(154 -155) = 72.06769 eV 2 --> A'' + e(156 -156) = 72.25744 eV 1 --> A'' + e(157 -157) = 72.37541 eV 1 --> A' + e(158 -159) = 72.59781 eV 2 --> A' + e(158 -159) = 72.59781 eV 2 --> A'' + e(160 -160) = 72.73555 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.33333, 0.20833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.30464 eV 2 --> 2 A' + e( 3 - 3) = -3.36389 eV 1 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A'' + e( 6 - 7) = -1.40238 eV 2 --> A' + e( 6 - 7) = -1.40238 eV 2 --> A'' + e( 8 - 8) = -0.92807 eV 1 --> A' + e( 9 - 9) = 1.63848 eV 1 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A'' + e( 12 - 13) = 3.27438 eV 2 --> A' + e( 12 - 13) = 3.27438 eV 2 --> A'' + e( 14 - 14) = 3.91770 eV 1 --> A' + e( 15 - 15) = 5.59911 eV 1 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A'' + e( 18 - 18) = 6.83241 eV 1 --> A' + e( 19 - 19) = 6.83610 eV 1 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A'' + e( 22 - 22) = 7.72878 eV 1 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A'' + e( 25 - 26) = 8.38877 eV 2 --> A' + e( 25 - 26) = 8.38877 eV 2 --> A'' + e( 27 - 27) = 8.54097 eV 1 --> A'' + e( 28 - 28) = 8.63618 eV 1 --> A'' + e( 29 - 29) = 10.73373 eV 1 --> A' + e( 30 - 30) = 11.01279 eV 1 --> A'' + e( 31 - 31) = 11.70137 eV 1 --> A' + e( 32 - 32) = 11.98058 eV 1 --> A'' + e( 33 - 33) = 19.40673 eV 1 --> A' + e( 34 - 34) = 19.63367 eV 1 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A'' + e( 37 - 38) = 20.03097 eV 2 --> A' + e( 37 - 38) = 20.03097 eV 2 --> A'' + e( 39 - 39) = 20.53183 eV 1 --> A' + e( 40 - 40) = 20.90691 eV 1 --> A'' + e( 41 - 41) = 21.79148 eV 1 --> A' + e( 42 - 42) = 21.83602 eV 1 --> A' + e( 43 - 43) = 21.99632 eV 1 --> A' + e( 44 - 44) = 22.04257 eV 1 --> A'' + e( 45 - 45) = 24.22555 eV 1 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A'' + e( 48 - 49) = 25.17183 eV 2 --> A' + e( 48 - 49) = 25.17183 eV 2 --> A'' + e( 50 - 51) = 25.42197 eV 2 --> A' + e( 50 - 51) = 25.42197 eV 2 --> A'' + e( 52 - 53) = 25.78990 eV 2 --> A' + e( 52 - 53) = 25.78990 eV 2 --> A'' + e( 54 - 54) = 25.88751 eV 1 --> A' + e( 55 - 55) = 25.92805 eV 1 --> A'' + e( 56 - 56) = 26.12195 eV 1 --> A' + e( 57 - 57) = 26.35173 eV 1 --> A'' + e( 58 - 59) = 27.13211 eV 2 --> A' + e( 58 - 59) = 27.13211 eV 2 --> A'' + e( 60 - 60) = 27.33523 eV 1 --> A' + e( 61 - 61) = 27.61102 eV 1 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A'' + e( 64 - 64) = 27.77606 eV 1 --> A' + e( 65 - 65) = 32.40939 eV 1 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A'' + e( 68 - 69) = 34.07713 eV 2 --> A' + e( 68 - 69) = 34.07713 eV 2 --> A'' + e( 70 - 70) = 34.22508 eV 1 --> A' + e( 71 - 71) = 34.23798 eV 1 --> A' + e( 72 - 72) = 34.64528 eV 1 --> A' + e( 73 - 73) = 34.68000 eV 1 --> A' + e( 74 - 74) = 34.71223 eV 1 --> A'' + e( 75 - 75) = 36.15082 eV 1 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A'' + e( 78 - 78) = 36.79974 eV 1 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A'' + e( 81 - 81) = 37.51823 eV 1 --> A'' + e( 82 - 82) = 37.71659 eV 1 --> A' + e( 83 - 83) = 39.28067 eV 1 --> A'' + e( 84 - 84) = 39.56070 eV 1 --> A' + e( 85 - 85) = 40.06269 eV 1 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A'' + e( 88 - 89) = 41.53092 eV 2 --> A' + e( 88 - 89) = 41.53092 eV 2 --> A'' + e( 90 - 90) = 42.09671 eV 1 --> A'' + e( 91 - 91) = 43.87103 eV 1 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A'' + e( 94 - 95) = 44.65494 eV 2 --> A' + e( 94 - 95) = 44.65494 eV 2 --> A'' + e( 96 - 96) = 45.36317 eV 1 --> A' + e( 97 - 97) = 49.36934 eV 1 --> A'' + e( 98 - 99) = 50.01836 eV 2 --> A' + e( 98 - 99) = 50.01836 eV 2 --> A'' + e(100 -100) = 50.58466 eV 1 --> A' + e(101 -102) = 51.10727 eV 2 --> A' + e(101 -102) = 51.10727 eV 2 --> A'' + e(103 -103) = 51.17725 eV 1 --> A'' + e(104 -104) = 51.35697 eV 1 --> A'' + e(105 -105) = 53.34044 eV 1 --> A' + e(106 -107) = 54.24249 eV 2 --> A' + e(106 -107) = 54.24249 eV 2 --> A'' + e(108 -108) = 54.27793 eV 1 --> A'' + e(109 -109) = 54.41260 eV 1 --> A' + e(110 -111) = 55.00440 eV 2 --> A' + e(110 -111) = 55.00440 eV 2 --> A'' + e(112 -112) = 55.11949 eV 1 --> A' + e(113 -113) = 55.14974 eV 1 --> A'' + e(114 -114) = 55.16121 eV 1 --> A' + e(115 -115) = 56.05659 eV 1 --> A'' + e(116 -116) = 56.76709 eV 1 --> A' + e(117 -118) = 57.09253 eV 2 --> A' + e(117 -118) = 57.09253 eV 2 --> A'' + e(119 -119) = 57.12809 eV 1 --> A'' + e(120 -120) = 57.16220 eV 1 --> A' + e(121 -121) = 57.46680 eV 1 --> A' + e(122 -123) = 57.70749 eV 2 --> A' + e(122 -123) = 57.70749 eV 2 --> A'' + e(124 -124) = 57.78241 eV 1 --> A' + e(125 -125) = 57.96129 eV 1 --> A' + e(126 -127) = 58.38128 eV 2 --> A' + e(126 -127) = 58.38128 eV 2 --> A'' + e(128 -128) = 58.55126 eV 1 --> A' + e(129 -129) = 58.87461 eV 1 --> A' + e(130 -130) = 60.89009 eV 1 --> A' + e(131 -132) = 61.07846 eV 2 --> A' + e(131 -132) = 61.07846 eV 2 --> A'' + e(133 -133) = 62.91045 eV 1 --> A' + e(134 -134) = 62.99188 eV 1 --> A'' + e(135 -136) = 63.31634 eV 2 --> A' + e(135 -136) = 63.31634 eV 2 --> A'' + e(137 -137) = 64.02907 eV 1 --> A'' + e(138 -139) = 64.31169 eV 2 --> A' + e(138 -139) = 64.31169 eV 2 --> A'' + e(140 -141) = 64.55513 eV 2 --> A' + e(140 -141) = 64.55513 eV 2 --> A'' + e(142 -143) = 65.29393 eV 2 --> A' + e(142 -143) = 65.29393 eV 2 --> A'' + e(144 -144) = 65.33248 eV 1 --> A'' + e(145 -146) = 66.92514 eV 2 --> A' + e(145 -146) = 66.92514 eV 2 --> A'' + e(147 -147) = 67.55666 eV 1 --> A' + e(148 -149) = 67.64945 eV 2 --> A' + e(148 -149) = 67.64945 eV 2 --> A'' + e(150 -150) = 69.01771 eV 1 --> A' + e(151 -151) = 69.41179 eV 1 --> A' + e(152 -153) = 69.84408 eV 2 --> A' + e(152 -153) = 69.84408 eV 2 --> A'' + e(154 -155) = 72.07372 eV 2 --> A' + e(154 -155) = 72.07372 eV 2 --> A'' + e(156 -156) = 72.15775 eV 1 --> A'' + e(157 -157) = 72.30852 eV 1 --> A' + e(158 -159) = 72.48647 eV 2 --> A' + e(158 -159) = 72.48647 eV 2 --> A'' + e(160 -160) = 72.69865 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20417, 0.34167, 0.20417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.28483 eV 1 --> A' + e( 2 - 2) = -6.28473 eV 1 --> A' + e( 3 - 3) = -3.48684 eV 1 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A'' + e( 6 - 7) = -1.33035 eV 2 --> A' + e( 6 - 7) = -1.33035 eV 2 --> A'' + e( 8 - 8) = -0.84533 eV 1 --> A' + e( 9 - 9) = 1.59204 eV 1 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A'' + e( 12 - 13) = 3.35222 eV 2 --> A' + e( 12 - 13) = 3.35222 eV 2 --> A'' + e( 14 - 14) = 4.06244 eV 1 --> A' + e( 15 - 15) = 5.50047 eV 1 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A'' + e( 18 - 18) = 6.84118 eV 1 --> A' + e( 19 - 19) = 6.84604 eV 1 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A'' + e( 22 - 22) = 7.83849 eV 1 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A'' + e( 25 - 26) = 8.38369 eV 2 --> A' + e( 25 - 26) = 8.38369 eV 2 --> A'' + e( 27 - 27) = 8.55397 eV 1 --> A'' + e( 28 - 28) = 8.65935 eV 1 --> A'' + e( 29 - 29) = 10.60439 eV 1 --> A' + e( 30 - 30) = 10.93856 eV 1 --> A'' + e( 31 - 31) = 11.65937 eV 1 --> A' + e( 32 - 32) = 11.99359 eV 1 --> A'' + e( 33 - 33) = 19.39163 eV 1 --> A' + e( 34 - 34) = 19.64940 eV 1 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A'' + e( 37 - 38) = 20.12965 eV 2 --> A' + e( 37 - 38) = 20.12965 eV 2 --> A'' + e( 39 - 39) = 20.45298 eV 1 --> A' + e( 40 - 40) = 20.90450 eV 1 --> A'' + e( 41 - 41) = 21.84595 eV 1 --> A' + e( 42 - 42) = 21.88391 eV 1 --> A' + e( 43 - 43) = 22.08176 eV 1 --> A' + e( 44 - 44) = 22.14686 eV 1 --> A'' + e( 45 - 45) = 24.18798 eV 1 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A'' + e( 48 - 49) = 25.14377 eV 2 --> A' + e( 48 - 49) = 25.14377 eV 2 --> A'' + e( 50 - 51) = 25.33984 eV 2 --> A' + e( 50 - 51) = 25.33984 eV 2 --> A'' + e( 52 - 53) = 25.78130 eV 2 --> A' + e( 52 - 53) = 25.78130 eV 2 --> A'' + e( 54 - 54) = 25.88367 eV 1 --> A'' + e( 55 - 55) = 25.99941 eV 1 --> A' + e( 56 - 56) = 26.05374 eV 1 --> A' + e( 57 - 57) = 26.34719 eV 1 --> A'' + e( 58 - 59) = 27.17300 eV 2 --> A' + e( 58 - 59) = 27.17300 eV 2 --> A'' + e( 60 - 60) = 27.39171 eV 1 --> A' + e( 61 - 61) = 27.51741 eV 1 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A'' + e( 64 - 64) = 27.73232 eV 1 --> A' + e( 65 - 65) = 32.26116 eV 1 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A'' + e( 68 - 69) = 34.08511 eV 2 --> A' + e( 68 - 69) = 34.08511 eV 2 --> A'' + e( 70 - 70) = 34.24726 eV 1 --> A' + e( 71 - 71) = 34.25939 eV 1 --> A' + e( 72 - 72) = 34.55884 eV 1 --> A' + e( 73 - 73) = 34.60834 eV 1 --> A'' + e( 74 - 74) = 34.74055 eV 1 --> A' + e( 75 - 75) = 36.06097 eV 1 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A'' + e( 78 - 78) = 36.82143 eV 1 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A'' + e( 81 - 81) = 37.68815 eV 1 --> A'' + e( 82 - 82) = 37.77285 eV 1 --> A' + e( 83 - 83) = 39.09543 eV 1 --> A'' + e( 84 - 84) = 39.68394 eV 1 --> A' + e( 85 - 85) = 40.30150 eV 1 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A'' + e( 88 - 89) = 41.49275 eV 2 --> A' + e( 88 - 89) = 41.49275 eV 2 --> A'' + e( 90 - 90) = 42.12388 eV 1 --> A'' + e( 91 - 91) = 43.83077 eV 1 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A'' + e( 94 - 95) = 44.66531 eV 2 --> A' + e( 94 - 95) = 44.66531 eV 2 --> A'' + e( 96 - 96) = 45.47002 eV 1 --> A' + e( 97 - 97) = 49.43241 eV 1 --> A'' + e( 98 - 99) = 50.11765 eV 2 --> A' + e( 98 - 99) = 50.11765 eV 2 --> A'' + e(100 -100) = 50.36250 eV 1 --> A' + e(101 -101) = 51.05667 eV 1 --> A'' + e(102 -103) = 51.30071 eV 2 --> A' + e(102 -103) = 51.30071 eV 2 --> A'' + e(104 -104) = 51.54337 eV 1 --> A'' + e(105 -105) = 53.33908 eV 1 --> A' + e(106 -107) = 54.09937 eV 2 --> A' + e(106 -107) = 54.09937 eV 2 --> A'' + e(108 -108) = 54.34977 eV 1 --> A' + e(109 -109) = 54.46485 eV 1 --> A'' + e(110 -111) = 54.98059 eV 2 --> A' + e(110 -111) = 54.98059 eV 2 --> A'' + e(112 -112) = 55.02047 eV 1 --> A' + e(113 -113) = 55.04439 eV 1 --> A'' + e(114 -114) = 55.10886 eV 1 --> A' + e(115 -115) = 55.72265 eV 1 --> A'' + e(116 -116) = 56.77893 eV 1 --> A' + e(117 -118) = 56.96571 eV 2 --> A' + e(117 -118) = 56.96571 eV 2 --> A'' + e(119 -119) = 57.15400 eV 1 --> A' + e(120 -120) = 57.20704 eV 1 --> A'' + e(121 -121) = 57.51100 eV 1 --> A' + e(122 -123) = 57.69864 eV 2 --> A' + e(122 -123) = 57.69864 eV 2 --> A'' + e(124 -124) = 57.80102 eV 1 --> A' + e(125 -125) = 57.97044 eV 1 --> A' + e(126 -127) = 58.34468 eV 2 --> A' + e(126 -127) = 58.34468 eV 2 --> A'' + e(128 -128) = 58.66070 eV 1 --> A' + e(129 -129) = 59.07657 eV 1 --> A' + e(130 -130) = 60.51087 eV 1 --> A' + e(131 -132) = 61.17273 eV 2 --> A' + e(131 -132) = 61.17273 eV 2 --> A'' + e(133 -133) = 62.70393 eV 1 --> A' + e(134 -135) = 63.25274 eV 2 --> A' + e(134 -135) = 63.25274 eV 2 --> A'' + e(136 -136) = 63.30141 eV 1 --> A'' + e(137 -137) = 64.01825 eV 1 --> A'' + e(138 -139) = 64.21604 eV 2 --> A' + e(138 -139) = 64.21604 eV 2 --> A'' + e(140 -141) = 64.60911 eV 2 --> A' + e(140 -141) = 64.60911 eV 2 --> A'' + e(142 -143) = 65.39135 eV 2 --> A' + e(142 -143) = 65.39135 eV 2 --> A'' + e(144 -144) = 65.42012 eV 1 --> A'' + e(145 -146) = 67.08902 eV 2 --> A' + e(145 -146) = 67.08902 eV 2 --> A'' + e(147 -147) = 67.55935 eV 1 --> A' + e(148 -149) = 67.82018 eV 2 --> A' + e(148 -149) = 67.82018 eV 2 --> A'' + e(150 -150) = 69.19899 eV 1 --> A' + e(151 -151) = 69.43369 eV 1 --> A' + e(152 -153) = 69.67765 eV 2 --> A' + e(152 -153) = 69.67765 eV 2 --> A'' + e(154 -154) = 72.04791 eV 1 --> A'' + e(155 -156) = 72.06338 eV 2 --> A' + e(155 -156) = 72.06338 eV 2 --> A'' + e(157 -157) = 72.23794 eV 1 --> A' + e(158 -159) = 72.37650 eV 2 --> A' + e(158 -159) = 72.37650 eV 2 --> A'' + e(160 -160) = 72.65488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.35000, 0.20000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.26314 eV 1 --> A' + e( 2 - 2) = -6.26299 eV 1 --> A' + e( 3 - 3) = -3.60861 eV 1 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A'' + e( 6 - 7) = -1.25793 eV 2 --> A' + e( 6 - 7) = -1.25793 eV 2 --> A'' + e( 8 - 8) = -0.77478 eV 1 --> A' + e( 9 - 9) = 1.56020 eV 1 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A'' + e( 12 - 13) = 3.43138 eV 2 --> A' + e( 12 - 13) = 3.43138 eV 2 --> A'' + e( 14 - 14) = 4.20891 eV 1 --> A' + e( 15 - 15) = 5.40314 eV 1 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A'' + e( 18 - 18) = 6.85061 eV 1 --> A' + e( 19 - 19) = 6.85684 eV 1 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A'' + e( 22 - 22) = 7.94833 eV 1 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A'' + e( 25 - 26) = 8.38501 eV 2 --> A' + e( 25 - 26) = 8.38501 eV 2 --> A'' + e( 27 - 27) = 8.56860 eV 1 --> A'' + e( 28 - 28) = 8.68428 eV 1 --> A'' + e( 29 - 29) = 10.46969 eV 1 --> A' + e( 30 - 30) = 10.86302 eV 1 --> A'' + e( 31 - 31) = 11.61093 eV 1 --> A' + e( 32 - 32) = 12.00283 eV 1 --> A'' + e( 33 - 33) = 19.37538 eV 1 --> A' + e( 34 - 34) = 19.66617 eV 1 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A'' + e( 37 - 38) = 20.23635 eV 2 --> A' + e( 37 - 38) = 20.23635 eV 2 --> A'' + e( 39 - 39) = 20.37318 eV 1 --> A' + e( 40 - 40) = 20.90720 eV 1 --> A'' + e( 41 - 41) = 21.88347 eV 1 --> A' + e( 42 - 42) = 21.95065 eV 1 --> A' + e( 43 - 43) = 22.17385 eV 1 --> A' + e( 44 - 44) = 22.25463 eV 1 --> A'' + e( 45 - 45) = 24.15668 eV 1 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A'' + e( 48 - 49) = 25.09819 eV 2 --> A' + e( 48 - 49) = 25.09819 eV 2 --> A'' + e( 50 - 51) = 25.26569 eV 2 --> A' + e( 50 - 51) = 25.26569 eV 2 --> A'' + e( 52 - 53) = 25.79090 eV 2 --> A' + e( 52 - 53) = 25.79090 eV 2 --> A'' + e( 54 - 54) = 25.83710 eV 1 --> A'' + e( 55 - 55) = 25.98499 eV 1 --> A' + e( 56 - 56) = 26.11202 eV 1 --> A' + e( 57 - 57) = 26.33975 eV 1 --> A'' + e( 58 - 59) = 27.21175 eV 2 --> A' + e( 58 - 59) = 27.21175 eV 2 --> A'' + e( 60 - 60) = 27.41450 eV 1 --> A' + e( 61 - 61) = 27.44827 eV 1 --> A' + e( 62 - 62) = 27.68716 eV 1 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A'' + e( 65 - 65) = 32.11173 eV 1 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A'' + e( 68 - 69) = 34.09011 eV 2 --> A' + e( 68 - 69) = 34.09011 eV 2 --> A'' + e( 70 - 70) = 34.27030 eV 1 --> A' + e( 71 - 71) = 34.27346 eV 1 --> A' + e( 72 - 72) = 34.49147 eV 1 --> A' + e( 73 - 73) = 34.50864 eV 1 --> A'' + e( 74 - 74) = 34.79404 eV 1 --> A' + e( 75 - 75) = 35.97321 eV 1 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A'' + e( 78 - 78) = 36.83786 eV 1 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A'' + e( 81 - 81) = 37.82658 eV 1 --> A' + e( 82 - 82) = 37.86029 eV 1 --> A'' + e( 83 - 83) = 38.91188 eV 1 --> A'' + e( 84 - 84) = 39.81497 eV 1 --> A' + e( 85 - 85) = 40.55449 eV 1 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A'' + e( 88 - 89) = 41.43736 eV 2 --> A' + e( 88 - 89) = 41.43736 eV 2 --> A'' + e( 90 - 90) = 42.13730 eV 1 --> A'' + e( 91 - 91) = 43.79288 eV 1 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A'' + e( 94 - 95) = 44.67639 eV 2 --> A' + e( 94 - 95) = 44.67639 eV 2 --> A'' + e( 96 - 96) = 45.57852 eV 1 --> A' + e( 97 - 97) = 49.51350 eV 1 --> A'' + e( 98 - 98) = 50.13930 eV 1 --> A' + e( 99 -100) = 50.22303 eV 2 --> A' + e( 99 -100) = 50.22303 eV 2 --> A'' + e(101 -101) = 50.93962 eV 1 --> A'' + e(102 -103) = 51.49951 eV 2 --> A' + e(102 -103) = 51.49951 eV 2 --> A'' + e(104 -104) = 51.73065 eV 1 --> A'' + e(105 -105) = 53.32912 eV 1 --> A' + e(106 -107) = 53.95004 eV 2 --> A' + e(106 -107) = 53.95004 eV 2 --> A'' + e(108 -108) = 54.28987 eV 1 --> A' + e(109 -109) = 54.65455 eV 1 --> A'' + e(110 -110) = 54.92456 eV 1 --> A' + e(111 -111) = 54.93943 eV 1 --> A'' + e(112 -113) = 54.95688 eV 2 --> A' + e(112 -113) = 54.95688 eV 2 --> A'' + e(114 -114) = 55.04169 eV 1 --> A' + e(115 -115) = 55.39149 eV 1 --> A'' + e(116 -116) = 56.77942 eV 1 --> A' + e(117 -118) = 56.83731 eV 2 --> A' + e(117 -118) = 56.83731 eV 2 --> A'' + e(119 -119) = 57.13834 eV 1 --> A' + e(120 -120) = 57.28237 eV 1 --> A'' + e(121 -121) = 57.55603 eV 1 --> A' + e(122 -123) = 57.69308 eV 2 --> A' + e(122 -123) = 57.69308 eV 2 --> A'' + e(124 -124) = 57.82174 eV 1 --> A' + e(125 -125) = 57.97728 eV 1 --> A' + e(126 -127) = 58.31423 eV 2 --> A' + e(126 -127) = 58.31423 eV 2 --> A'' + e(128 -128) = 58.78095 eV 1 --> A' + e(129 -129) = 59.29663 eV 1 --> A' + e(130 -130) = 60.13430 eV 1 --> A' + e(131 -132) = 61.25062 eV 2 --> A' + e(131 -132) = 61.25062 eV 2 --> A'' + e(133 -133) = 62.50908 eV 1 --> A' + e(134 -135) = 63.20077 eV 2 --> A' + e(134 -135) = 63.20077 eV 2 --> A'' + e(136 -136) = 63.54873 eV 1 --> A'' + e(137 -137) = 64.06953 eV 1 --> A'' + e(138 -139) = 64.12210 eV 2 --> A' + e(138 -139) = 64.12210 eV 2 --> A'' + e(140 -141) = 64.67978 eV 2 --> A' + e(140 -141) = 64.67978 eV 2 --> A'' + e(142 -143) = 65.49292 eV 2 --> A' + e(142 -143) = 65.49292 eV 2 --> A'' + e(144 -144) = 65.51042 eV 1 --> A'' + e(145 -146) = 67.23700 eV 2 --> A' + e(145 -146) = 67.23700 eV 2 --> A'' + e(147 -147) = 67.49747 eV 1 --> A' + e(148 -149) = 67.99075 eV 2 --> A' + e(148 -149) = 67.99075 eV 2 --> A'' + e(150 -150) = 69.32416 eV 1 --> A' + e(151 -151) = 69.51857 eV 1 --> A' + e(152 -153) = 69.52080 eV 2 --> A' + e(152 -153) = 69.52080 eV 2 --> A'' + e(154 -154) = 71.92743 eV 1 --> A'' + e(155 -156) = 72.03172 eV 2 --> A' + e(155 -156) = 72.03172 eV 2 --> A'' + e(157 -157) = 72.16413 eV 1 --> A' + e(158 -159) = 72.27560 eV 2 --> A' + e(158 -159) = 72.27560 eV 2 --> A'' + e(160 -160) = 72.60417 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19583, 0.35833, 0.19583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.23956 eV 1 --> A' + e( 2 - 2) = -6.23939 eV 1 --> A' + e( 3 - 3) = -3.72902 eV 1 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A'' + e( 6 - 7) = -1.18560 eV 2 --> A' + e( 6 - 7) = -1.18560 eV 2 --> A'' + e( 8 - 8) = -0.71817 eV 1 --> A' + e( 9 - 9) = 1.54464 eV 1 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A'' + e( 12 - 13) = 3.51174 eV 2 --> A' + e( 12 - 13) = 3.51174 eV 2 --> A'' + e( 14 - 14) = 4.35560 eV 1 --> A' + e( 15 - 15) = 5.30721 eV 1 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A'' + e( 18 - 18) = 6.86064 eV 1 --> A' + e( 19 - 19) = 6.86865 eV 1 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A'' + e( 22 - 23) = 8.03952 eV 2 --> A' + e( 22 - 23) = 8.03952 eV 2 --> A'' + e( 24 - 24) = 8.05781 eV 1 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A'' + e( 27 - 27) = 8.58483 eV 1 --> A'' + e( 28 - 28) = 8.71240 eV 1 --> A'' + e( 29 - 29) = 10.33025 eV 1 --> A' + e( 30 - 30) = 10.78608 eV 1 --> A'' + e( 31 - 31) = 11.55337 eV 1 --> A' + e( 32 - 32) = 12.00839 eV 1 --> A'' + e( 33 - 33) = 19.35784 eV 1 --> A' + e( 34 - 34) = 19.68401 eV 1 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A'' + e( 37 - 37) = 20.29225 eV 1 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A'' + e( 40 - 40) = 20.91623 eV 1 --> A'' + e( 41 - 41) = 21.91384 eV 1 --> A' + e( 42 - 42) = 22.02685 eV 1 --> A' + e( 43 - 43) = 22.26998 eV 1 --> A' + e( 44 - 44) = 22.36568 eV 1 --> A'' + e( 45 - 45) = 24.13030 eV 1 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A'' + e( 48 - 49) = 25.03663 eV 2 --> A' + e( 48 - 49) = 25.03663 eV 2 --> A'' + e( 50 - 51) = 25.19908 eV 2 --> A' + e( 50 - 51) = 25.19908 eV 2 --> A'' + e( 52 - 52) = 25.78818 eV 1 --> A'' + e( 53 - 54) = 25.81467 eV 2 --> A' + e( 53 - 54) = 25.81467 eV 2 --> A'' + e( 55 - 55) = 25.91507 eV 1 --> A' + e( 56 - 56) = 26.22495 eV 1 --> A' + e( 57 - 57) = 26.32932 eV 1 --> A'' + e( 58 - 59) = 27.24637 eV 2 --> A' + e( 58 - 59) = 27.24637 eV 2 --> A'' + e( 60 - 60) = 27.30248 eV 1 --> A' + e( 61 - 61) = 27.50498 eV 1 --> A' + e( 62 - 62) = 27.64102 eV 1 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A'' + e( 65 - 65) = 31.96146 eV 1 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A'' + e( 68 - 69) = 34.09087 eV 2 --> A' + e( 68 - 69) = 34.09087 eV 2 --> A'' + e( 70 - 70) = 34.26822 eV 1 --> A' + e( 71 - 71) = 34.29463 eV 1 --> A' + e( 72 - 72) = 34.41332 eV 1 --> A'' + e( 73 - 73) = 34.45476 eV 1 --> A' + e( 74 - 74) = 34.83953 eV 1 --> A' + e( 75 - 75) = 35.88550 eV 1 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A'' + e( 78 - 78) = 36.85064 eV 1 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A'' + e( 81 - 81) = 37.87776 eV 1 --> A' + e( 82 - 82) = 38.03453 eV 1 --> A'' + e( 83 - 83) = 38.73054 eV 1 --> A'' + e( 84 - 84) = 39.95341 eV 1 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A'' + e( 87 - 87) = 40.82038 eV 1 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A'' + e( 90 - 90) = 42.13820 eV 1 --> A'' + e( 91 - 91) = 43.75618 eV 1 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A'' + e( 94 - 95) = 44.68791 eV 2 --> A' + e( 94 - 95) = 44.68791 eV 2 --> A'' + e( 96 - 96) = 45.68828 eV 1 --> A' + e( 97 - 97) = 49.61207 eV 1 --> A'' + e( 98 - 98) = 49.91572 eV 1 --> A' + e( 99 -100) = 50.33163 eV 2 --> A' + e( 99 -100) = 50.33163 eV 2 --> A'' + e(101 -101) = 50.82602 eV 1 --> A'' + e(102 -103) = 51.70069 eV 2 --> A' + e(102 -103) = 51.70069 eV 2 --> A'' + e(104 -104) = 51.91793 eV 1 --> A'' + e(105 -105) = 53.31089 eV 1 --> A' + e(106 -107) = 53.79703 eV 2 --> A' + e(106 -107) = 53.79703 eV 2 --> A'' + e(108 -108) = 54.23277 eV 1 --> A' + e(109 -109) = 54.83306 eV 1 --> A' + e(110 -110) = 54.83474 eV 1 --> A'' + e(111 -111) = 54.84703 eV 1 --> A'' + e(112 -113) = 54.93291 eV 2 --> A' + e(112 -113) = 54.93291 eV 2 --> A'' + e(114 -114) = 54.95920 eV 1 --> A' + e(115 -115) = 55.06405 eV 1 --> A'' + e(116 -117) = 56.70724 eV 2 --> A' + e(116 -117) = 56.70724 eV 2 --> A'' + e(118 -118) = 56.76752 eV 1 --> A' + e(119 -119) = 57.11622 eV 1 --> A' + e(120 -120) = 57.35682 eV 1 --> A'' + e(121 -121) = 57.60034 eV 1 --> A' + e(122 -123) = 57.68851 eV 2 --> A' + e(122 -123) = 57.68851 eV 2 --> A'' + e(124 -124) = 57.84395 eV 1 --> A' + e(125 -125) = 57.98262 eV 1 --> A' + e(126 -127) = 58.28697 eV 2 --> A' + e(126 -127) = 58.28697 eV 2 --> A'' + e(128 -128) = 58.91109 eV 1 --> A' + e(129 -129) = 59.53184 eV 1 --> A' + e(130 -130) = 59.76120 eV 1 --> A' + e(131 -132) = 61.30925 eV 2 --> A' + e(131 -132) = 61.30925 eV 2 --> A'' + e(133 -133) = 62.32428 eV 1 --> A' + e(134 -135) = 63.15939 eV 2 --> A' + e(134 -135) = 63.15939 eV 2 --> A'' + e(136 -136) = 63.66890 eV 1 --> A'' + e(137 -138) = 64.03189 eV 2 --> A' + e(137 -138) = 64.03189 eV 2 --> A'' + e(139 -139) = 64.24753 eV 1 --> A'' + e(140 -141) = 64.76436 eV 2 --> A' + e(140 -141) = 64.76436 eV 2 --> A'' + e(142 -143) = 65.59794 eV 2 --> A' + e(142 -143) = 65.59794 eV 2 --> A'' + e(144 -144) = 65.60384 eV 1 --> A'' + e(145 -146) = 67.35744 eV 2 --> A' + e(145 -146) = 67.35744 eV 2 --> A'' + e(147 -147) = 67.39343 eV 1 --> A' + e(148 -149) = 68.16022 eV 2 --> A' + e(148 -149) = 68.16022 eV 2 --> A'' + e(150 -151) = 69.37768 eV 2 --> A' + e(150 -151) = 69.37768 eV 2 --> A'' + e(152 -152) = 69.38506 eV 1 --> A' + e(153 -153) = 69.64574 eV 1 --> A' + e(154 -154) = 71.79559 eV 1 --> A'' + e(155 -156) = 71.96843 eV 2 --> A' + e(155 -156) = 71.96843 eV 2 --> A'' + e(157 -157) = 72.08930 eV 1 --> A' + e(158 -159) = 72.19464 eV 2 --> A' + e(158 -159) = 72.19464 eV 2 --> A'' + e(160 -160) = 72.54758 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.36667, 0.19167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.21428 eV 1 --> A' + e( 2 - 2) = -6.21389 eV 1 --> A' + e( 3 - 3) = -3.84826 eV 1 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A'' + e( 6 - 7) = -1.11321 eV 2 --> A' + e( 6 - 7) = -1.11321 eV 2 --> A'' + e( 8 - 8) = -0.67688 eV 1 --> A' + e( 9 - 9) = 1.54659 eV 1 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A'' + e( 12 - 13) = 3.59320 eV 2 --> A' + e( 12 - 13) = 3.59320 eV 2 --> A'' + e( 14 - 14) = 4.50471 eV 1 --> A' + e( 15 - 15) = 5.21244 eV 1 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A'' + e( 18 - 18) = 6.87124 eV 1 --> A' + e( 19 - 19) = 6.88102 eV 1 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A'' + e( 22 - 23) = 7.97376 eV 2 --> A' + e( 22 - 23) = 7.97376 eV 2 --> A'' + e( 24 - 24) = 8.16668 eV 1 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A'' + e( 27 - 27) = 8.60215 eV 1 --> A'' + e( 28 - 28) = 8.74025 eV 1 --> A'' + e( 29 - 29) = 10.18601 eV 1 --> A' + e( 30 - 30) = 10.70836 eV 1 --> A'' + e( 31 - 31) = 11.48954 eV 1 --> A' + e( 32 - 32) = 12.01017 eV 1 --> A'' + e( 33 - 33) = 19.33906 eV 1 --> A' + e( 34 - 34) = 19.70283 eV 1 --> A' + e( 35 - 35) = 20.21057 eV 1 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A'' + e( 38 - 39) = 20.47039 eV 2 --> A' + e( 38 - 39) = 20.47039 eV 2 --> A'' + e( 40 - 40) = 20.92662 eV 1 --> A'' + e( 41 - 41) = 21.94066 eV 1 --> A' + e( 42 - 42) = 22.10649 eV 1 --> A' + e( 43 - 43) = 22.37408 eV 1 --> A' + e( 44 - 44) = 22.47990 eV 1 --> A'' + e( 45 - 45) = 24.10969 eV 1 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A'' + e( 48 - 49) = 24.96385 eV 2 --> A' + e( 48 - 49) = 24.96385 eV 2 --> A'' + e( 50 - 51) = 25.14155 eV 2 --> A' + e( 50 - 51) = 25.14155 eV 2 --> A'' + e( 52 - 52) = 25.73616 eV 1 --> A'' + e( 53 - 53) = 25.84255 eV 1 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A'' + e( 56 - 56) = 26.31475 eV 1 --> A'' + e( 57 - 57) = 26.33769 eV 1 --> A' + e( 58 - 58) = 27.18192 eV 1 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A'' + e( 61 - 61) = 27.56056 eV 1 --> A' + e( 62 - 62) = 27.59422 eV 1 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A'' + e( 65 - 65) = 31.81073 eV 1 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A'' + e( 68 - 69) = 34.08828 eV 2 --> A' + e( 68 - 69) = 34.08828 eV 2 --> A'' + e( 70 - 70) = 34.23755 eV 1 --> A' + e( 71 - 71) = 34.31791 eV 1 --> A' + e( 72 - 72) = 34.32223 eV 1 --> A'' + e( 73 - 73) = 34.45508 eV 1 --> A' + e( 74 - 74) = 34.87513 eV 1 --> A' + e( 75 - 75) = 35.80289 eV 1 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A'' + e( 78 - 78) = 36.86096 eV 1 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A'' + e( 81 - 81) = 37.92598 eV 1 --> A' + e( 82 - 82) = 38.21084 eV 1 --> A'' + e( 83 - 83) = 38.55191 eV 1 --> A'' + e( 84 - 84) = 40.09928 eV 1 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A'' + e( 87 - 87) = 41.09624 eV 1 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A'' + e( 90 - 90) = 42.12667 eV 1 --> A'' + e( 91 - 91) = 43.72232 eV 1 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A'' + e( 94 - 95) = 44.70083 eV 2 --> A' + e( 94 - 95) = 44.70083 eV 2 --> A'' + e( 96 - 96) = 45.79876 eV 1 --> A' + e( 97 - 97) = 49.69182 eV 1 --> A' + e( 98 - 98) = 49.72555 eV 1 --> A'' + e( 99 -100) = 50.43986 eV 2 --> A' + e( 99 -100) = 50.43986 eV 2 --> A'' + e(101 -101) = 50.71612 eV 1 --> A'' + e(102 -103) = 51.90329 eV 2 --> A' + e(102 -103) = 51.90329 eV 2 --> A'' + e(104 -104) = 52.10371 eV 1 --> A'' + e(105 -105) = 53.28653 eV 1 --> A' + e(106 -107) = 53.64437 eV 2 --> A' + e(106 -107) = 53.64437 eV 2 --> A'' + e(108 -108) = 54.17908 eV 1 --> A' + e(109 -109) = 54.73092 eV 1 --> A'' + e(110 -110) = 54.73897 eV 1 --> A'' + e(111 -111) = 54.74337 eV 1 --> A' + e(112 -112) = 54.86111 eV 1 --> A' + e(113 -114) = 54.91100 eV 2 --> A' + e(113 -114) = 54.91100 eV 2 --> A'' + e(115 -115) = 55.04218 eV 1 --> A'' + e(116 -117) = 56.57675 eV 2 --> A' + e(116 -117) = 56.57675 eV 2 --> A'' + e(118 -118) = 56.74367 eV 1 --> A' + e(119 -119) = 57.08701 eV 1 --> A' + e(120 -120) = 57.41895 eV 1 --> A'' + e(121 -121) = 57.65100 eV 1 --> A' + e(122 -123) = 57.68619 eV 2 --> A' + e(122 -123) = 57.68619 eV 2 --> A'' + e(124 -124) = 57.86627 eV 1 --> A' + e(125 -125) = 57.98740 eV 1 --> A' + e(126 -127) = 58.26203 eV 2 --> A' + e(126 -127) = 58.26203 eV 2 --> A'' + e(128 -128) = 59.05024 eV 1 --> A' + e(129 -129) = 59.39310 eV 1 --> A' + e(130 -130) = 59.78030 eV 1 --> A' + e(131 -132) = 61.34936 eV 2 --> A' + e(131 -132) = 61.34936 eV 2 --> A'' + e(133 -133) = 62.14708 eV 1 --> A' + e(134 -135) = 63.12844 eV 2 --> A' + e(134 -135) = 63.12844 eV 2 --> A'' + e(136 -136) = 63.69144 eV 1 --> A'' + e(137 -138) = 63.94660 eV 2 --> A' + e(137 -138) = 63.94660 eV 2 --> A'' + e(139 -139) = 64.52132 eV 1 --> A'' + e(140 -141) = 64.86213 eV 2 --> A' + e(140 -141) = 64.86213 eV 2 --> A'' + e(142 -142) = 65.69980 eV 1 --> A'' + e(143 -144) = 65.70617 eV 2 --> A' + e(143 -144) = 65.70617 eV 2 --> A'' + e(145 -145) = 67.26648 eV 1 --> A' + e(146 -147) = 67.44512 eV 2 --> A' + e(146 -147) = 67.44512 eV 2 --> A'' + e(148 -149) = 68.32783 eV 2 --> A' + e(148 -149) = 68.32783 eV 2 --> A'' + e(150 -151) = 69.25417 eV 2 --> A' + e(150 -151) = 69.25417 eV 2 --> A'' + e(152 -152) = 69.37973 eV 1 --> A' + e(153 -153) = 69.79612 eV 1 --> A' + e(154 -154) = 71.65243 eV 1 --> A'' + e(155 -156) = 71.87213 eV 2 --> A' + e(155 -156) = 71.87213 eV 2 --> A'' + e(157 -157) = 72.00969 eV 1 --> A' + e(158 -159) = 72.13519 eV 2 --> A' + e(158 -159) = 72.13519 eV 2 --> A'' + e(160 -160) = 72.48107 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.37500, 0.18750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18698 eV 1 --> A' + e( 2 - 2) = -6.18650 eV 1 --> A' + e( 3 - 3) = -3.96615 eV 1 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A'' + e( 6 - 7) = -1.04104 eV 2 --> A' + e( 6 - 7) = -1.04104 eV 2 --> A'' + e( 8 - 8) = -0.65177 eV 1 --> A' + e( 9 - 9) = 1.56582 eV 1 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A'' + e( 12 - 13) = 3.67571 eV 2 --> A' + e( 12 - 13) = 3.67571 eV 2 --> A'' + e( 14 - 14) = 4.65486 eV 1 --> A' + e( 15 - 15) = 5.11951 eV 1 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A'' + e( 18 - 18) = 6.88198 eV 1 --> A' + e( 19 - 19) = 6.89374 eV 1 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A'' + e( 22 - 23) = 7.90535 eV 2 --> A' + e( 22 - 23) = 7.90535 eV 2 --> A'' + e( 24 - 24) = 8.27535 eV 1 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A'' + e( 27 - 27) = 8.62113 eV 1 --> A'' + e( 28 - 28) = 8.77041 eV 1 --> A'' + e( 29 - 29) = 10.03723 eV 1 --> A' + e( 30 - 30) = 10.62973 eV 1 --> A'' + e( 31 - 31) = 11.41780 eV 1 --> A' + e( 32 - 32) = 12.00793 eV 1 --> A'' + e( 33 - 33) = 19.31839 eV 1 --> A' + e( 34 - 34) = 19.72283 eV 1 --> A' + e( 35 - 35) = 20.12785 eV 1 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A'' + e( 38 - 39) = 20.59707 eV 2 --> A' + e( 38 - 39) = 20.59707 eV 2 --> A'' + e( 40 - 40) = 20.94347 eV 1 --> A'' + e( 41 - 41) = 21.96429 eV 1 --> A' + e( 42 - 42) = 22.18682 eV 1 --> A' + e( 43 - 43) = 22.48279 eV 1 --> A' + e( 44 - 44) = 22.59705 eV 1 --> A'' + e( 45 - 45) = 24.09497 eV 1 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A'' + e( 48 - 49) = 24.88317 eV 2 --> A' + e( 48 - 49) = 24.88317 eV 2 --> A'' + e( 50 - 51) = 25.09440 eV 2 --> A' + e( 50 - 51) = 25.09440 eV 2 --> A'' + e( 52 - 52) = 25.68234 eV 1 --> A'' + e( 53 - 53) = 25.77035 eV 1 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A'' + e( 56 - 56) = 26.29643 eV 1 --> A'' + e( 57 - 57) = 26.44807 eV 1 --> A' + e( 58 - 58) = 27.05322 eV 1 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A'' + e( 61 - 61) = 27.54715 eV 1 --> A' + e( 62 - 62) = 27.61746 eV 1 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A'' + e( 65 - 65) = 31.65879 eV 1 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A'' + e( 68 - 69) = 34.08260 eV 2 --> A' + e( 68 - 69) = 34.08260 eV 2 --> A'' + e( 70 - 70) = 34.19433 eV 1 --> A' + e( 71 - 71) = 34.23579 eV 1 --> A'' + e( 72 - 72) = 34.34145 eV 1 --> A' + e( 73 - 73) = 34.47885 eV 1 --> A' + e( 74 - 74) = 34.90003 eV 1 --> A' + e( 75 - 75) = 35.72262 eV 1 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A'' + e( 78 - 78) = 36.86965 eV 1 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A'' + e( 81 - 81) = 37.97066 eV 1 --> A' + e( 82 - 82) = 38.37582 eV 1 --> A'' + e( 83 - 83) = 38.38911 eV 1 --> A'' + e( 84 - 84) = 40.25225 eV 1 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A'' + e( 87 - 88) = 41.18920 eV 2 --> A' + e( 87 - 88) = 41.18920 eV 2 --> A'' + e( 89 - 89) = 41.38167 eV 1 --> A' + e( 90 - 90) = 42.10420 eV 1 --> A'' + e( 91 - 91) = 43.68972 eV 1 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A'' + e( 94 - 95) = 44.81583 eV 2 --> A' + e( 94 - 95) = 44.81583 eV 2 --> A'' + e( 96 - 96) = 45.90914 eV 1 --> A' + e( 97 - 97) = 49.46779 eV 1 --> A' + e( 98 - 98) = 49.85290 eV 1 --> A'' + e( 99 -100) = 50.54353 eV 2 --> A' + e( 99 -100) = 50.54353 eV 2 --> A'' + e(101 -101) = 50.60980 eV 1 --> A'' + e(102 -103) = 52.10580 eV 2 --> A' + e(102 -103) = 52.10580 eV 2 --> A'' + e(104 -104) = 52.28754 eV 1 --> A'' + e(105 -105) = 53.25643 eV 1 --> A' + e(106 -107) = 53.49729 eV 2 --> A' + e(106 -107) = 53.49729 eV 2 --> A'' + e(108 -108) = 54.12891 eV 1 --> A' + e(109 -109) = 54.41839 eV 1 --> A'' + e(110 -110) = 54.62785 eV 1 --> A'' + e(111 -111) = 54.65832 eV 1 --> A' + e(112 -112) = 54.74754 eV 1 --> A' + e(113 -114) = 54.89172 eV 2 --> A' + e(113 -114) = 54.89172 eV 2 --> A'' + e(115 -115) = 55.23985 eV 1 --> A'' + e(116 -117) = 56.44653 eV 2 --> A' + e(116 -117) = 56.44653 eV 2 --> A'' + e(118 -118) = 56.70819 eV 1 --> A' + e(119 -119) = 57.05036 eV 1 --> A' + e(120 -120) = 57.48043 eV 1 --> A'' + e(121 -122) = 57.68658 eV 2 --> A' + e(121 -122) = 57.68658 eV 2 --> A'' + e(123 -123) = 57.70468 eV 1 --> A' + e(124 -124) = 57.88575 eV 1 --> A' + e(125 -125) = 57.99044 eV 1 --> A' + e(126 -127) = 58.23837 eV 2 --> A' + e(126 -127) = 58.23837 eV 2 --> A'' + e(128 -128) = 59.03377 eV 1 --> A' + e(129 -129) = 59.19768 eV 1 --> A' + e(130 -130) = 60.04008 eV 1 --> A' + e(131 -132) = 61.37129 eV 2 --> A' + e(131 -132) = 61.37129 eV 2 --> A'' + e(133 -133) = 61.97449 eV 1 --> A' + e(134 -135) = 63.10756 eV 2 --> A' + e(134 -135) = 63.10756 eV 2 --> A'' + e(136 -136) = 63.68129 eV 1 --> A'' + e(137 -138) = 63.86673 eV 2 --> A' + e(137 -138) = 63.86673 eV 2 --> A'' + e(139 -139) = 64.82649 eV 1 --> A'' + e(140 -141) = 64.97185 eV 2 --> A' + e(140 -141) = 64.97185 eV 2 --> A'' + e(142 -142) = 65.79880 eV 1 --> A'' + e(143 -144) = 65.81818 eV 2 --> A' + e(143 -144) = 65.81818 eV 2 --> A'' + e(145 -145) = 67.13570 eV 1 --> A' + e(146 -147) = 67.49332 eV 2 --> A' + e(146 -147) = 67.49332 eV 2 --> A'' + e(148 -149) = 68.49251 eV 2 --> A' + e(148 -149) = 68.49251 eV 2 --> A'' + e(150 -151) = 69.15535 eV 2 --> A' + e(150 -151) = 69.15535 eV 2 --> A'' + e(152 -152) = 69.30879 eV 1 --> A' + e(153 -153) = 69.95662 eV 1 --> A' + e(154 -154) = 71.49731 eV 1 --> A'' + e(155 -156) = 71.75729 eV 2 --> A' + e(155 -156) = 71.75729 eV 2 --> A'' + e(157 -157) = 71.92982 eV 1 --> A' + e(158 -159) = 72.08681 eV 2 --> A' + e(158 -159) = 72.08681 eV 2 --> A'' + e(160 -160) = 72.40899 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.38333, 0.18333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.15780 eV 1 --> A' + e( 2 - 2) = -6.15722 eV 1 --> A' + e( 3 - 3) = -4.08222 eV 1 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A'' + e( 6 - 7) = -0.96926 eV 2 --> A' + e( 6 - 7) = -0.96926 eV 2 --> A'' + e( 8 - 8) = -0.64230 eV 1 --> A' + e( 9 - 9) = 1.60472 eV 1 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A'' + e( 12 - 13) = 3.75899 eV 2 --> A' + e( 12 - 13) = 3.75899 eV 2 --> A'' + e( 14 - 14) = 4.80714 eV 1 --> A' + e( 15 - 15) = 5.02877 eV 1 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A'' + e( 18 - 19) = 6.87461 eV 2 --> A' + e( 18 - 19) = 6.87461 eV 2 --> A'' + e( 20 - 20) = 6.89353 eV 1 --> A' + e( 21 - 21) = 6.90740 eV 1 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A'' + e( 24 - 24) = 8.38387 eV 1 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A'' + e( 27 - 27) = 8.64218 eV 1 --> A'' + e( 28 - 28) = 8.80241 eV 1 --> A'' + e( 29 - 29) = 9.88530 eV 1 --> A' + e( 30 - 30) = 10.55042 eV 1 --> A'' + e( 31 - 31) = 11.34126 eV 1 --> A' + e( 32 - 32) = 12.00272 eV 1 --> A'' + e( 33 - 33) = 19.29739 eV 1 --> A' + e( 34 - 34) = 19.74429 eV 1 --> A' + e( 35 - 35) = 20.04497 eV 1 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A'' + e( 38 - 39) = 20.72954 eV 2 --> A' + e( 38 - 39) = 20.72954 eV 2 --> A'' + e( 40 - 40) = 20.96499 eV 1 --> A'' + e( 41 - 41) = 21.98640 eV 1 --> A' + e( 42 - 42) = 22.27233 eV 1 --> A' + e( 43 - 43) = 22.59741 eV 1 --> A' + e( 44 - 44) = 22.71707 eV 1 --> A'' + e( 45 - 46) = 24.05612 eV 2 --> A' + e( 45 - 46) = 24.05612 eV 2 --> A'' + e( 47 - 47) = 24.08615 eV 1 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A'' + e( 50 - 51) = 25.05671 eV 2 --> A' + e( 50 - 51) = 25.05671 eV 2 --> A'' + e( 52 - 52) = 25.62704 eV 1 --> A'' + e( 53 - 53) = 25.69712 eV 1 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A'' + e( 56 - 56) = 26.27870 eV 1 --> A'' + e( 57 - 57) = 26.55947 eV 1 --> A' + e( 58 - 58) = 26.91701 eV 1 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A'' + e( 61 - 61) = 27.50030 eV 1 --> A' + e( 62 - 62) = 27.67572 eV 1 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A'' + e( 65 - 65) = 31.51186 eV 1 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A'' + e( 68 - 69) = 34.07372 eV 2 --> A' + e( 68 - 69) = 34.07372 eV 2 --> A'' + e( 70 - 70) = 34.15045 eV 1 --> A' + e( 71 - 71) = 34.15402 eV 1 --> A'' + e( 72 - 72) = 34.36481 eV 1 --> A' + e( 73 - 73) = 34.51391 eV 1 --> A' + e( 74 - 74) = 34.91492 eV 1 --> A' + e( 75 - 75) = 35.65402 eV 1 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A'' + e( 78 - 78) = 36.87821 eV 1 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A'' + e( 81 - 81) = 38.01511 eV 1 --> A' + e( 82 - 82) = 38.20427 eV 1 --> A'' + e( 83 - 83) = 38.56926 eV 1 --> A'' + e( 84 - 84) = 40.41219 eV 1 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A'' + e( 87 - 88) = 41.08674 eV 2 --> A' + e( 87 - 88) = 41.08674 eV 2 --> A'' + e( 89 - 89) = 41.67534 eV 1 --> A' + e( 90 - 90) = 42.07259 eV 1 --> A'' + e( 91 - 91) = 43.65936 eV 1 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A'' + e( 94 - 95) = 44.95383 eV 2 --> A' + e( 94 - 95) = 44.95383 eV 2 --> A'' + e( 96 - 96) = 46.02054 eV 1 --> A' + e( 97 - 97) = 49.24478 eV 1 --> A' + e( 98 - 98) = 49.99222 eV 1 --> A'' + e( 99 - 99) = 50.50715 eV 1 --> A'' + e(100 -101) = 50.63692 eV 2 --> A' + e(100 -101) = 50.63692 eV 2 --> A'' + e(102 -103) = 52.30607 eV 2 --> A' + e(102 -103) = 52.30607 eV 2 --> A'' + e(104 -104) = 52.47085 eV 1 --> A'' + e(105 -105) = 53.22307 eV 1 --> A' + e(106 -107) = 53.36179 eV 2 --> A' + e(106 -107) = 53.36179 eV 2 --> A'' + e(108 -108) = 54.08215 eV 1 --> A' + e(109 -109) = 54.10268 eV 1 --> A'' + e(110 -110) = 54.52565 eV 1 --> A'' + e(111 -111) = 54.57662 eV 1 --> A' + e(112 -112) = 54.61953 eV 1 --> A' + e(113 -114) = 54.87607 eV 2 --> A' + e(113 -114) = 54.87607 eV 2 --> A'' + e(115 -115) = 55.44033 eV 1 --> A'' + e(116 -117) = 56.31622 eV 2 --> A' + e(116 -117) = 56.31622 eV 2 --> A'' + e(118 -118) = 56.66211 eV 1 --> A' + e(119 -119) = 57.01027 eV 1 --> A' + e(120 -120) = 57.53794 eV 1 --> A'' + e(121 -122) = 57.68977 eV 2 --> A' + e(121 -122) = 57.68977 eV 2 --> A'' + e(123 -123) = 57.76095 eV 1 --> A' + e(124 -124) = 57.89688 eV 1 --> A' + e(125 -125) = 57.99961 eV 1 --> A' + e(126 -127) = 58.21515 eV 2 --> A' + e(126 -127) = 58.21515 eV 2 --> A'' + e(128 -128) = 58.69047 eV 1 --> A' + e(129 -129) = 59.35254 eV 1 --> A' + e(130 -130) = 60.30985 eV 1 --> A' + e(131 -132) = 61.37552 eV 2 --> A' + e(131 -132) = 61.37552 eV 2 --> A'' + e(133 -133) = 61.80399 eV 1 --> A' + e(134 -135) = 63.09612 eV 2 --> A' + e(134 -135) = 63.09612 eV 2 --> A'' + e(136 -136) = 63.66279 eV 1 --> A'' + e(137 -138) = 63.79236 eV 2 --> A' + e(137 -138) = 63.79236 eV 2 --> A'' + e(139 -140) = 65.09121 eV 2 --> A' + e(139 -140) = 65.09121 eV 2 --> A'' + e(141 -141) = 65.14009 eV 1 --> A'' + e(142 -142) = 65.90152 eV 1 --> A'' + e(143 -144) = 65.93257 eV 2 --> A' + e(143 -144) = 65.93257 eV 2 --> A'' + e(145 -145) = 67.01079 eV 1 --> A' + e(146 -147) = 67.49712 eV 2 --> A' + e(146 -147) = 67.49712 eV 2 --> A'' + e(148 -149) = 68.65287 eV 2 --> A' + e(148 -149) = 68.65287 eV 2 --> A'' + e(150 -151) = 69.08247 eV 2 --> A' + e(150 -151) = 69.08247 eV 2 --> A'' + e(152 -152) = 69.18061 eV 1 --> A' + e(153 -153) = 70.12030 eV 1 --> A' + e(154 -154) = 71.32993 eV 1 --> A'' + e(155 -156) = 71.63506 eV 2 --> A' + e(155 -156) = 71.63506 eV 2 --> A'' + e(157 -157) = 71.84821 eV 1 --> A' + e(158 -159) = 72.03992 eV 2 --> A' + e(158 -159) = 72.03992 eV 2 --> A'' + e(160 -160) = 72.33061 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17917, 0.39167, 0.17917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.12674 eV 1 --> A' + e( 2 - 2) = -6.12606 eV 1 --> A' + e( 3 - 3) = -4.19720 eV 1 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A'' + e( 6 - 7) = -0.89803 eV 2 --> A' + e( 6 - 7) = -0.89803 eV 2 --> A'' + e( 8 - 8) = -0.64822 eV 1 --> A' + e( 9 - 9) = 1.65972 eV 1 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A'' + e( 12 - 13) = 3.84278 eV 2 --> A' + e( 12 - 13) = 3.84278 eV 2 --> A'' + e( 14 - 14) = 4.94001 eV 1 --> A' + e( 15 - 15) = 4.96064 eV 1 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A'' + e( 18 - 19) = 6.81682 eV 2 --> A' + e( 18 - 19) = 6.81682 eV 2 --> A'' + e( 20 - 20) = 6.90546 eV 1 --> A' + e( 21 - 21) = 6.92152 eV 1 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A'' + e( 24 - 24) = 8.49236 eV 1 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A'' + e( 27 - 27) = 8.66489 eV 1 --> A'' + e( 28 - 28) = 8.83629 eV 1 --> A'' + e( 29 - 29) = 9.72984 eV 1 --> A' + e( 30 - 30) = 10.47051 eV 1 --> A'' + e( 31 - 31) = 11.25894 eV 1 --> A' + e( 32 - 32) = 11.99478 eV 1 --> A'' + e( 33 - 33) = 19.27491 eV 1 --> A' + e( 34 - 34) = 19.76688 eV 1 --> A' + e( 35 - 35) = 19.96169 eV 1 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A'' + e( 38 - 39) = 20.86744 eV 2 --> A' + e( 38 - 39) = 20.86744 eV 2 --> A'' + e( 40 - 40) = 20.99217 eV 1 --> A'' + e( 41 - 41) = 22.00658 eV 1 --> A' + e( 42 - 42) = 22.36031 eV 1 --> A' + e( 43 - 43) = 22.71672 eV 1 --> A' + e( 44 - 44) = 22.83975 eV 1 --> A'' + e( 45 - 46) = 23.97752 eV 2 --> A' + e( 45 - 46) = 23.97752 eV 2 --> A'' + e( 47 - 47) = 24.08343 eV 1 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A'' + e( 50 - 51) = 25.02930 eV 2 --> A' + e( 50 - 51) = 25.02930 eV 2 --> A'' + e( 52 - 52) = 25.56918 eV 1 --> A'' + e( 53 - 53) = 25.62484 eV 1 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A'' + e( 56 - 56) = 26.25524 eV 1 --> A'' + e( 57 - 57) = 26.66902 eV 1 --> A' + e( 58 - 58) = 26.77383 eV 1 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A'' + e( 61 - 61) = 27.45284 eV 1 --> A' + e( 62 - 62) = 27.73678 eV 1 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A'' + e( 65 - 65) = 31.36339 eV 1 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A'' + e( 68 - 69) = 34.06200 eV 2 --> A' + e( 68 - 69) = 34.06200 eV 2 --> A'' + e( 70 - 70) = 34.07714 eV 1 --> A'' + e( 71 - 71) = 34.11054 eV 1 --> A' + e( 72 - 72) = 34.38747 eV 1 --> A' + e( 73 - 73) = 34.55504 eV 1 --> A' + e( 74 - 74) = 34.91355 eV 1 --> A' + e( 75 - 75) = 35.59298 eV 1 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A'' + e( 78 - 78) = 36.88663 eV 1 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A'' + e( 81 - 81) = 38.03652 eV 1 --> A'' + e( 82 - 82) = 38.05787 eV 1 --> A' + e( 83 - 83) = 38.75118 eV 1 --> A'' + e( 84 - 84) = 40.57894 eV 1 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A'' + e( 87 - 88) = 40.97839 eV 2 --> A' + e( 87 - 88) = 40.97839 eV 2 --> A'' + e( 89 - 89) = 41.97643 eV 1 --> A' + e( 90 - 90) = 42.03248 eV 1 --> A'' + e( 91 - 91) = 43.62993 eV 1 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A'' + e( 94 - 95) = 45.09998 eV 2 --> A' + e( 94 - 95) = 45.09998 eV 2 --> A'' + e( 96 - 96) = 46.13034 eV 1 --> A' + e( 97 - 97) = 49.02256 eV 1 --> A' + e( 98 - 98) = 50.14081 eV 1 --> A'' + e( 99 - 99) = 50.40816 eV 1 --> A'' + e(100 -101) = 50.71334 eV 2 --> A' + e(100 -101) = 50.71334 eV 2 --> A'' + e(102 -103) = 52.50274 eV 2 --> A' + e(102 -103) = 52.50274 eV 2 --> A'' + e(104 -104) = 52.64903 eV 1 --> A'' + e(105 -105) = 53.18664 eV 1 --> A' + e(106 -107) = 53.24546 eV 2 --> A' + e(106 -107) = 53.24546 eV 2 --> A'' + e(108 -108) = 53.79306 eV 1 --> A'' + e(109 -109) = 54.03912 eV 1 --> A' + e(110 -110) = 54.42443 eV 1 --> A'' + e(111 -111) = 54.47774 eV 1 --> A' + e(112 -112) = 54.49938 eV 1 --> A' + e(113 -114) = 54.86562 eV 2 --> A' + e(113 -114) = 54.86562 eV 2 --> A'' + e(115 -115) = 55.64429 eV 1 --> A'' + e(116 -117) = 56.18628 eV 2 --> A' + e(116 -117) = 56.18628 eV 2 --> A'' + e(118 -118) = 56.60628 eV 1 --> A' + e(119 -119) = 56.96557 eV 1 --> A' + e(120 -120) = 57.59250 eV 1 --> A'' + e(121 -122) = 57.69628 eV 2 --> A' + e(121 -122) = 57.69628 eV 2 --> A'' + e(123 -123) = 57.81917 eV 1 --> A' + e(124 -124) = 57.87615 eV 1 --> A' + e(125 -125) = 58.01107 eV 1 --> A' + e(126 -127) = 58.19192 eV 2 --> A' + e(126 -127) = 58.19192 eV 2 --> A'' + e(128 -128) = 58.38806 eV 1 --> A' + e(129 -129) = 59.51371 eV 1 --> A' + e(130 -130) = 60.58830 eV 1 --> A' + e(131 -132) = 61.36401 eV 2 --> A' + e(131 -132) = 61.36401 eV 2 --> A'' + e(133 -133) = 61.63214 eV 1 --> A' + e(134 -135) = 63.09381 eV 2 --> A' + e(134 -135) = 63.09381 eV 2 --> A'' + e(136 -136) = 63.64277 eV 1 --> A'' + e(137 -138) = 63.72349 eV 2 --> A' + e(137 -138) = 63.72349 eV 2 --> A'' + e(139 -140) = 65.21795 eV 2 --> A' + e(139 -140) = 65.21795 eV 2 --> A'' + e(141 -141) = 65.45281 eV 1 --> A'' + e(142 -142) = 66.00754 eV 1 --> A'' + e(143 -144) = 66.04995 eV 2 --> A' + e(143 -144) = 66.04995 eV 2 --> A'' + e(145 -145) = 66.89857 eV 1 --> A' + e(146 -147) = 67.45949 eV 2 --> A' + e(146 -147) = 67.45949 eV 2 --> A'' + e(148 -149) = 68.80679 eV 2 --> A' + e(148 -149) = 68.80679 eV 2 --> A'' + e(150 -150) = 69.00306 eV 1 --> A' + e(151 -152) = 69.03304 eV 2 --> A' + e(151 -152) = 69.03304 eV 2 --> A'' + e(153 -153) = 70.28109 eV 1 --> A' + e(154 -154) = 71.15007 eV 1 --> A'' + e(155 -156) = 71.51173 eV 2 --> A' + e(155 -156) = 71.51173 eV 2 --> A'' + e(157 -157) = 71.76676 eV 1 --> A' + e(158 -159) = 71.99188 eV 2 --> A' + e(158 -159) = 71.99188 eV 2 --> A'' + e(160 -160) = 72.24594 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.40000, 0.17500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.09383 eV 1 --> A' + e( 2 - 2) = -6.09303 eV 1 --> A' + e( 3 - 3) = -4.31084 eV 1 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A'' + e( 6 - 7) = -0.82761 eV 2 --> A' + e( 6 - 7) = -0.82761 eV 2 --> A'' + e( 8 - 8) = -0.66793 eV 1 --> A' + e( 9 - 9) = 1.73027 eV 1 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A'' + e( 12 - 13) = 3.92679 eV 2 --> A' + e( 12 - 13) = 3.92679 eV 2 --> A'' + e( 14 - 14) = 4.85352 eV 1 --> A' + e( 15 - 15) = 5.11540 eV 1 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A'' + e( 18 - 19) = 6.75173 eV 2 --> A' + e( 18 - 19) = 6.75173 eV 2 --> A'' + e( 20 - 20) = 6.91772 eV 1 --> A' + e( 21 - 21) = 6.93601 eV 1 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A'' + e( 24 - 25) = 8.53657 eV 2 --> A' + e( 24 - 25) = 8.53657 eV 2 --> A'' + e( 26 - 26) = 8.59993 eV 1 --> A' + e( 27 - 27) = 8.68912 eV 1 --> A'' + e( 28 - 28) = 8.87167 eV 1 --> A'' + e( 29 - 29) = 9.57189 eV 1 --> A' + e( 30 - 30) = 10.39014 eV 1 --> A'' + e( 31 - 31) = 11.17119 eV 1 --> A' + e( 32 - 32) = 11.98296 eV 1 --> A'' + e( 33 - 33) = 19.25104 eV 1 --> A' + e( 34 - 34) = 19.79105 eV 1 --> A' + e( 35 - 35) = 19.87813 eV 1 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A'' + e( 38 - 39) = 21.00998 eV 2 --> A' + e( 38 - 39) = 21.00998 eV 2 --> A'' + e( 40 - 40) = 21.02181 eV 1 --> A'' + e( 41 - 41) = 22.02413 eV 1 --> A' + e( 42 - 42) = 22.44975 eV 1 --> A' + e( 43 - 43) = 22.84036 eV 1 --> A' + e( 44 - 44) = 22.96493 eV 1 --> A'' + e( 45 - 46) = 23.89476 eV 2 --> A' + e( 45 - 46) = 23.89476 eV 2 --> A'' + e( 47 - 47) = 24.08626 eV 1 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A'' + e( 50 - 51) = 25.01162 eV 2 --> A' + e( 50 - 51) = 25.01162 eV 2 --> A'' + e( 52 - 52) = 25.50900 eV 1 --> A'' + e( 53 - 53) = 25.54937 eV 1 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A'' + e( 56 - 56) = 26.22888 eV 1 --> A'' + e( 57 - 57) = 26.62430 eV 1 --> A' + e( 58 - 58) = 26.77650 eV 1 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A'' + e( 61 - 61) = 27.40737 eV 1 --> A' + e( 62 - 62) = 27.79481 eV 1 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A'' + e( 65 - 65) = 31.21876 eV 1 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A'' + e( 68 - 68) = 34.00507 eV 1 --> A'' + e( 69 - 70) = 34.04687 eV 2 --> A' + e( 69 - 70) = 34.04687 eV 2 --> A'' + e( 71 - 71) = 34.07610 eV 1 --> A' + e( 72 - 72) = 34.40903 eV 1 --> A' + e( 73 - 73) = 34.60018 eV 1 --> A' + e( 74 - 74) = 34.89593 eV 1 --> A' + e( 75 - 75) = 35.54263 eV 1 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A'' + e( 78 - 78) = 36.89632 eV 1 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A'' + e( 81 - 81) = 37.87330 eV 1 --> A'' + e( 82 - 82) = 38.09705 eV 1 --> A' + e( 83 - 83) = 38.93479 eV 1 --> A'' + e( 84 - 84) = 40.75235 eV 1 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A'' + e( 87 - 88) = 40.86556 eV 2 --> A' + e( 87 - 88) = 40.86556 eV 2 --> A'' + e( 89 - 89) = 41.98524 eV 1 --> A'' + e( 90 - 90) = 42.28394 eV 1 --> A' + e( 91 - 91) = 43.60148 eV 1 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A'' + e( 94 - 95) = 45.25203 eV 2 --> A' + e( 94 - 95) = 45.25203 eV 2 --> A'' + e( 96 - 96) = 46.23836 eV 1 --> A' + e( 97 - 97) = 48.80148 eV 1 --> A' + e( 98 - 98) = 50.29541 eV 1 --> A'' + e( 99 - 99) = 50.31284 eV 1 --> A'' + e(100 -101) = 50.76491 eV 2 --> A' + e(100 -101) = 50.76491 eV 2 --> A'' + e(102 -103) = 52.69272 eV 2 --> A' + e(102 -103) = 52.69272 eV 2 --> A'' + e(104 -104) = 52.82309 eV 1 --> A'' + e(105 -105) = 53.14792 eV 1 --> A' + e(106 -107) = 53.15689 eV 2 --> A' + e(106 -107) = 53.15689 eV 2 --> A'' + e(108 -108) = 53.49125 eV 1 --> A'' + e(109 -109) = 53.99769 eV 1 --> A' + e(110 -111) = 54.32434 eV 2 --> A' + e(110 -111) = 54.32434 eV 2 --> A'' + e(112 -112) = 54.42546 eV 1 --> A' + e(113 -114) = 54.86132 eV 2 --> A' + e(113 -114) = 54.86132 eV 2 --> A'' + e(115 -115) = 55.84992 eV 1 --> A'' + e(116 -117) = 56.05618 eV 2 --> A' + e(116 -117) = 56.05618 eV 2 --> A'' + e(118 -118) = 56.54160 eV 1 --> A' + e(119 -119) = 56.91666 eV 1 --> A' + e(120 -120) = 57.63902 eV 1 --> A'' + e(121 -122) = 57.70576 eV 2 --> A' + e(121 -122) = 57.70576 eV 2 --> A'' + e(123 -123) = 57.74492 eV 1 --> A' + e(124 -124) = 57.87873 eV 1 --> A' + e(125 -125) = 58.02561 eV 1 --> A' + e(126 -127) = 58.16750 eV 2 --> A' + e(126 -127) = 58.16750 eV 2 --> A'' + e(128 -128) = 58.20296 eV 1 --> A' + e(129 -129) = 59.68181 eV 1 --> A' + e(130 -130) = 60.87438 eV 1 --> A' + e(131 -132) = 61.33696 eV 2 --> A' + e(131 -132) = 61.33696 eV 2 --> A'' + e(133 -133) = 61.45567 eV 1 --> A' + e(134 -135) = 63.09953 eV 2 --> A' + e(134 -135) = 63.09953 eV 2 --> A'' + e(136 -136) = 63.62506 eV 1 --> A'' + e(137 -138) = 63.65928 eV 2 --> A' + e(137 -138) = 63.65928 eV 2 --> A'' + e(139 -140) = 65.34877 eV 2 --> A' + e(139 -140) = 65.34877 eV 2 --> A'' + e(141 -141) = 65.76057 eV 1 --> A'' + e(142 -142) = 66.11711 eV 1 --> A'' + e(143 -144) = 66.16960 eV 2 --> A' + e(143 -144) = 66.16960 eV 2 --> A'' + e(145 -145) = 66.80209 eV 1 --> A' + e(146 -147) = 67.38833 eV 2 --> A' + e(146 -147) = 67.38833 eV 2 --> A'' + e(148 -148) = 68.78258 eV 1 --> A' + e(149 -150) = 68.95241 eV 2 --> A' + e(149 -150) = 68.95241 eV 2 --> A'' + e(151 -152) = 68.99946 eV 2 --> A' + e(151 -152) = 68.99946 eV 2 --> A'' + e(153 -153) = 70.43800 eV 1 --> A' + e(154 -154) = 70.95764 eV 1 --> A'' + e(155 -156) = 71.39224 eV 2 --> A' + e(155 -156) = 71.39224 eV 2 --> A'' + e(157 -157) = 71.68442 eV 1 --> A' + e(158 -159) = 71.93929 eV 2 --> A' + e(158 -159) = 71.93929 eV 2 --> A'' + e(160 -160) = 72.15461 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17083, 0.40833, 0.17083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.05906 eV 1 --> A' + e( 2 - 2) = -6.05811 eV 1 --> A' + e( 3 - 3) = -4.42298 eV 1 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A'' + e( 6 - 7) = -0.75832 eV 2 --> A' + e( 6 - 7) = -0.75832 eV 2 --> A'' + e( 8 - 8) = -0.69975 eV 1 --> A' + e( 9 - 9) = 1.81373 eV 1 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A'' + e( 12 - 13) = 4.01136 eV 2 --> A' + e( 12 - 13) = 4.01136 eV 2 --> A'' + e( 14 - 14) = 4.76944 eV 1 --> A' + e( 15 - 15) = 5.27135 eV 1 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A'' + e( 18 - 19) = 6.68044 eV 2 --> A' + e( 18 - 19) = 6.68044 eV 2 --> A'' + e( 20 - 20) = 6.93021 eV 1 --> A' + e( 21 - 21) = 6.95065 eV 1 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A'' + e( 24 - 25) = 8.58234 eV 2 --> A' + e( 24 - 25) = 8.58234 eV 2 --> A'' + e( 26 - 26) = 8.70694 eV 1 --> A' + e( 27 - 27) = 8.71460 eV 1 --> A'' + e( 28 - 28) = 8.90878 eV 1 --> A'' + e( 29 - 29) = 9.41164 eV 1 --> A' + e( 30 - 30) = 10.30941 eV 1 --> A'' + e( 31 - 31) = 11.07841 eV 1 --> A' + e( 32 - 32) = 11.96804 eV 1 --> A'' + e( 33 - 33) = 19.22594 eV 1 --> A' + e( 34 - 34) = 19.79441 eV 1 --> A' + e( 35 - 35) = 19.81570 eV 1 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A'' + e( 38 - 38) = 21.05517 eV 1 --> A'' + e( 39 - 40) = 21.15572 eV 2 --> A' + e( 39 - 40) = 21.15572 eV 2 --> A'' + e( 41 - 41) = 22.03945 eV 1 --> A' + e( 42 - 42) = 22.54051 eV 1 --> A' + e( 43 - 43) = 22.96795 eV 1 --> A' + e( 44 - 44) = 23.09247 eV 1 --> A'' + e( 45 - 46) = 23.80907 eV 2 --> A' + e( 45 - 46) = 23.80907 eV 2 --> A'' + e( 47 - 47) = 24.09486 eV 1 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A'' + e( 50 - 51) = 25.00376 eV 2 --> A' + e( 50 - 51) = 25.00376 eV 2 --> A'' + e( 52 - 52) = 25.44649 eV 1 --> A'' + e( 53 - 53) = 25.47279 eV 1 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A'' + e( 56 - 56) = 26.19838 eV 1 --> A'' + e( 57 - 57) = 26.46905 eV 1 --> A' + e( 58 - 58) = 26.88079 eV 1 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A'' + e( 61 - 61) = 27.36315 eV 1 --> A' + e( 62 - 62) = 27.85222 eV 1 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A'' + e( 65 - 65) = 31.07501 eV 1 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A'' + e( 68 - 68) = 33.93803 eV 1 --> A'' + e( 69 - 70) = 34.03090 eV 2 --> A' + e( 69 - 70) = 34.03090 eV 2 --> A'' + e( 71 - 71) = 34.04750 eV 1 --> A' + e( 72 - 72) = 34.42920 eV 1 --> A' + e( 73 - 73) = 34.64837 eV 1 --> A' + e( 74 - 74) = 34.86239 eV 1 --> A' + e( 75 - 75) = 35.50351 eV 1 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A'' + e( 78 - 79) = 36.90435 eV 2 --> A' + e( 78 - 79) = 36.90435 eV 2 --> A'' + e( 80 - 80) = 36.90735 eV 1 --> A' + e( 81 - 81) = 37.71459 eV 1 --> A'' + e( 82 - 82) = 38.13088 eV 1 --> A' + e( 83 - 83) = 39.12000 eV 1 --> A'' + e( 84 - 85) = 40.75070 eV 2 --> A' + e( 84 - 85) = 40.75070 eV 2 --> A'' + e( 86 - 87) = 40.80304 eV 2 --> A' + e( 86 - 87) = 40.80304 eV 2 --> A'' + e( 88 - 88) = 40.93225 eV 1 --> A' + e( 89 - 89) = 41.93214 eV 1 --> A'' + e( 90 - 90) = 42.59727 eV 1 --> A' + e( 91 - 91) = 43.57385 eV 1 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A'' + e( 94 - 95) = 45.40845 eV 2 --> A' + e( 94 - 95) = 45.40845 eV 2 --> A'' + e( 96 - 96) = 46.34392 eV 1 --> A' + e( 97 - 97) = 48.58170 eV 1 --> A' + e( 98 - 98) = 50.22120 eV 1 --> A'' + e( 99 - 99) = 50.45179 eV 1 --> A'' + e(100 -101) = 50.78502 eV 2 --> A' + e(100 -101) = 50.78502 eV 2 --> A'' + e(102 -103) = 52.87400 eV 2 --> A' + e(102 -103) = 52.87400 eV 2 --> A'' + e(104 -104) = 52.99125 eV 1 --> A'' + e(105 -106) = 53.10450 eV 2 --> A' + e(105 -106) = 53.10450 eV 2 --> A'' + e(107 -107) = 53.10756 eV 1 --> A' + e(108 -108) = 53.20044 eV 1 --> A'' + e(109 -109) = 53.95763 eV 1 --> A' + e(110 -110) = 54.15959 eV 1 --> A' + e(111 -111) = 54.22550 eV 1 --> A'' + e(112 -112) = 54.35547 eV 1 --> A' + e(113 -114) = 54.86456 eV 2 --> A' + e(113 -114) = 54.86456 eV 2 --> A'' + e(115 -116) = 55.92647 eV 2 --> A' + e(115 -116) = 55.92647 eV 2 --> A'' + e(117 -117) = 56.05802 eV 1 --> A'' + e(118 -118) = 56.46889 eV 1 --> A' + e(119 -119) = 56.86411 eV 1 --> A' + e(120 -120) = 57.48256 eV 1 --> A' + e(121 -121) = 57.67950 eV 1 --> A'' + e(122 -123) = 57.71872 eV 2 --> A' + e(122 -123) = 57.71872 eV 2 --> A'' + e(124 -124) = 57.93912 eV 1 --> A' + e(125 -125) = 58.04436 eV 1 --> A' + e(126 -127) = 58.14181 eV 2 --> A' + e(126 -127) = 58.14181 eV 2 --> A'' + e(128 -128) = 58.15898 eV 1 --> A' + e(129 -129) = 59.85585 eV 1 --> A' + e(130 -130) = 61.16720 eV 1 --> A' + e(131 -131) = 61.27141 eV 1 --> A' + e(132 -133) = 61.29700 eV 2 --> A' + e(132 -133) = 61.29700 eV 2 --> A'' + e(134 -135) = 63.11304 eV 2 --> A' + e(134 -135) = 63.11304 eV 2 --> A'' + e(136 -137) = 63.59926 eV 2 --> A' + e(136 -137) = 63.59926 eV 2 --> A'' + e(138 -138) = 63.61139 eV 1 --> A'' + e(139 -140) = 65.47890 eV 2 --> A' + e(139 -140) = 65.47890 eV 2 --> A'' + e(141 -141) = 66.06022 eV 1 --> A'' + e(142 -142) = 66.23048 eV 1 --> A'' + e(143 -144) = 66.29182 eV 2 --> A' + e(143 -144) = 66.29182 eV 2 --> A'' + e(145 -145) = 66.72460 eV 1 --> A' + e(146 -147) = 67.29592 eV 2 --> A' + e(146 -147) = 67.29592 eV 2 --> A'' + e(148 -148) = 68.52762 eV 1 --> A' + e(149 -150) = 68.97215 eV 2 --> A' + e(149 -150) = 68.97215 eV 2 --> A'' + e(151 -152) = 69.08673 eV 2 --> A' + e(151 -152) = 69.08673 eV 2 --> A'' + e(153 -153) = 70.58908 eV 1 --> A' + e(154 -154) = 70.75263 eV 1 --> A'' + e(155 -156) = 71.28067 eV 2 --> A' + e(155 -156) = 71.28067 eV 2 --> A'' + e(157 -157) = 71.60250 eV 1 --> A' + e(158 -159) = 71.88528 eV 2 --> A' + e(158 -159) = 71.88528 eV 2 --> A'' + e(160 -160) = 72.05738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.41667, 0.16667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.02230 eV 1 --> A' + e( 2 - 2) = -6.02132 eV 1 --> A' + e( 3 - 3) = -4.53361 eV 1 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A'' + e( 6 - 6) = -0.74156 eV 1 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A'' + e( 9 - 10) = 1.84625 eV 2 --> A' + e( 9 - 10) = 1.84625 eV 2 --> A'' + e( 11 - 11) = 1.90824 eV 1 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A'' + e( 14 - 14) = 4.68842 eV 1 --> A' + e( 15 - 15) = 5.42837 eV 1 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A'' + e( 18 - 19) = 6.60480 eV 2 --> A' + e( 18 - 19) = 6.60480 eV 2 --> A'' + e( 20 - 20) = 6.94286 eV 1 --> A' + e( 21 - 21) = 6.96517 eV 1 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A'' + e( 24 - 25) = 8.63210 eV 2 --> A' + e( 24 - 25) = 8.63210 eV 2 --> A'' + e( 26 - 26) = 8.74155 eV 1 --> A'' + e( 27 - 27) = 8.81270 eV 1 --> A' + e( 28 - 28) = 8.94755 eV 1 --> A'' + e( 29 - 29) = 9.24966 eV 1 --> A' + e( 30 - 30) = 10.22845 eV 1 --> A'' + e( 31 - 31) = 10.98097 eV 1 --> A' + e( 32 - 32) = 11.95055 eV 1 --> A'' + e( 33 - 33) = 19.19918 eV 1 --> A' + e( 34 - 34) = 19.71066 eV 1 --> A' + e( 35 - 35) = 19.84199 eV 1 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A'' + e( 38 - 38) = 21.09227 eV 1 --> A'' + e( 39 - 40) = 21.30600 eV 2 --> A' + e( 39 - 40) = 21.30600 eV 2 --> A'' + e( 41 - 41) = 22.05305 eV 1 --> A' + e( 42 - 42) = 22.63263 eV 1 --> A' + e( 43 - 43) = 23.09911 eV 1 --> A' + e( 44 - 44) = 23.22222 eV 1 --> A'' + e( 45 - 46) = 23.72101 eV 2 --> A' + e( 45 - 46) = 23.72101 eV 2 --> A'' + e( 47 - 47) = 24.10882 eV 1 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A'' + e( 50 - 51) = 25.00539 eV 2 --> A' + e( 50 - 51) = 25.00539 eV 2 --> A'' + e( 52 - 52) = 25.38164 eV 1 --> A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 54) = 26.16422 eV 1 --> A'' + e( 55 - 56) = 26.17517 eV 2 --> A' + e( 55 - 56) = 26.17517 eV 2 --> A'' + e( 57 - 57) = 26.30872 eV 1 --> A' + e( 58 - 58) = 26.98162 eV 1 --> A' + e( 59 - 59) = 27.32159 eV 1 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A'' + e( 62 - 62) = 27.90915 eV 1 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A'' + e( 65 - 65) = 30.93554 eV 1 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A'' + e( 68 - 68) = 33.87617 eV 1 --> A'' + e( 69 - 70) = 34.01161 eV 2 --> A' + e( 69 - 70) = 34.01161 eV 2 --> A'' + e( 71 - 71) = 34.02471 eV 1 --> A' + e( 72 - 72) = 34.44857 eV 1 --> A' + e( 73 - 73) = 34.69910 eV 1 --> A' + e( 74 - 74) = 34.81155 eV 1 --> A' + e( 75 - 75) = 35.47376 eV 1 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A'' + e( 78 - 79) = 36.86614 eV 2 --> A' + e( 78 - 79) = 36.86614 eV 2 --> A'' + e( 80 - 80) = 36.92157 eV 1 --> A' + e( 81 - 81) = 37.56096 eV 1 --> A'' + e( 82 - 82) = 38.16432 eV 1 --> A' + e( 83 - 83) = 39.30670 eV 1 --> A'' + e( 84 - 85) = 40.63405 eV 2 --> A' + e( 84 - 85) = 40.63405 eV 2 --> A'' + e( 86 - 87) = 40.85218 eV 2 --> A' + e( 86 - 87) = 40.85218 eV 2 --> A'' + e( 88 - 88) = 41.11852 eV 1 --> A' + e( 89 - 89) = 41.87432 eV 1 --> A'' + e( 90 - 90) = 42.91594 eV 1 --> A' + e( 91 - 91) = 43.54664 eV 1 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A'' + e( 94 - 95) = 45.56721 eV 2 --> A' + e( 94 - 95) = 45.56721 eV 2 --> A'' + e( 96 - 96) = 46.44606 eV 1 --> A' + e( 97 - 97) = 48.36341 eV 1 --> A' + e( 98 - 98) = 50.13325 eV 1 --> A'' + e( 99 - 99) = 50.60330 eV 1 --> A'' + e(100 -101) = 50.76810 eV 2 --> A' + e(100 -101) = 50.76810 eV 2 --> A'' + e(102 -102) = 52.92600 eV 1 --> A'' + e(103 -104) = 53.04461 eV 2 --> A' + e(103 -104) = 53.04461 eV 2 --> A'' + e(105 -105) = 53.06610 eV 1 --> A' + e(106 -107) = 53.09384 eV 2 --> A' + e(106 -107) = 53.09384 eV 2 --> A'' + e(108 -108) = 53.15301 eV 1 --> A'' + e(109 -109) = 53.91734 eV 1 --> A' + e(110 -110) = 53.98713 eV 1 --> A' + e(111 -111) = 54.12805 eV 1 --> A'' + e(112 -112) = 54.28939 eV 1 --> A' + e(113 -114) = 54.87902 eV 2 --> A' + e(113 -114) = 54.87902 eV 2 --> A'' + e(115 -116) = 55.79748 eV 2 --> A' + e(115 -116) = 55.79748 eV 2 --> A'' + e(117 -117) = 56.26860 eV 1 --> A'' + e(118 -118) = 56.38889 eV 1 --> A' + e(119 -119) = 56.80939 eV 1 --> A' + e(120 -120) = 57.17661 eV 1 --> A' + e(121 -121) = 57.71468 eV 1 --> A'' + e(122 -123) = 57.73735 eV 2 --> A' + e(122 -123) = 57.73735 eV 2 --> A'' + e(124 -124) = 57.99993 eV 1 --> A' + e(125 -125) = 58.06817 eV 1 --> A' + e(126 -127) = 58.11426 eV 2 --> A' + e(126 -127) = 58.11426 eV 2 --> A'' + e(128 -128) = 58.16980 eV 1 --> A' + e(129 -129) = 60.03564 eV 1 --> A' + e(130 -130) = 61.07815 eV 1 --> A' + e(131 -132) = 61.24580 eV 2 --> A' + e(131 -132) = 61.24580 eV 2 --> A'' + e(133 -133) = 61.46598 eV 1 --> A' + e(134 -135) = 63.13359 eV 2 --> A' + e(134 -135) = 63.13359 eV 2 --> A'' + e(136 -137) = 63.54294 eV 2 --> A' + e(136 -137) = 63.54294 eV 2 --> A'' + e(138 -138) = 63.60307 eV 1 --> A'' + e(139 -140) = 65.60309 eV 2 --> A' + e(139 -140) = 65.60309 eV 2 --> A'' + e(141 -141) = 66.34783 eV 1 --> A'' + e(142 -142) = 66.35039 eV 1 --> A'' + e(143 -144) = 66.41602 eV 2 --> A' + e(143 -144) = 66.41602 eV 2 --> A'' + e(145 -145) = 66.66836 eV 1 --> A' + e(146 -147) = 67.19632 eV 2 --> A' + e(146 -147) = 67.19632 eV 2 --> A'' + e(148 -148) = 68.24248 eV 1 --> A' + e(149 -150) = 68.94332 eV 2 --> A' + e(149 -150) = 68.94332 eV 2 --> A'' + e(151 -152) = 69.20533 eV 2 --> A' + e(151 -152) = 69.20533 eV 2 --> A'' + e(153 -153) = 70.53520 eV 1 --> A'' + e(154 -154) = 70.73460 eV 1 --> A' + e(155 -156) = 71.18175 eV 2 --> A' + e(155 -156) = 71.18175 eV 2 --> A'' + e(157 -157) = 71.52174 eV 1 --> A' + e(158 -159) = 71.82901 eV 2 --> A' + e(158 -159) = 71.82901 eV 2 --> A'' + e(160 -160) = 71.95488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.42500, 0.16250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.98382 eV 1 --> A' + e( 2 - 2) = -5.98277 eV 1 --> A' + e( 3 - 3) = -4.64269 eV 1 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A'' + e( 6 - 6) = -0.79193 eV 1 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A'' + e( 9 - 10) = 1.83912 eV 2 --> A' + e( 9 - 10) = 1.83912 eV 2 --> A'' + e( 11 - 11) = 2.01118 eV 1 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A'' + e( 14 - 14) = 4.61066 eV 1 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A'' + e( 17 - 17) = 5.58657 eV 1 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A'' + e( 20 - 20) = 6.95517 eV 1 --> A' + e( 21 - 21) = 6.97922 eV 1 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A'' + e( 24 - 25) = 8.68550 eV 2 --> A' + e( 24 - 25) = 8.68550 eV 2 --> A'' + e( 26 - 26) = 8.76955 eV 1 --> A'' + e( 27 - 27) = 8.91842 eV 1 --> A' + e( 28 - 28) = 8.98809 eV 1 --> A'' + e( 29 - 29) = 9.08651 eV 1 --> A' + e( 30 - 30) = 10.14733 eV 1 --> A'' + e( 31 - 31) = 10.87922 eV 1 --> A' + e( 32 - 32) = 11.92986 eV 1 --> A'' + e( 33 - 33) = 19.17179 eV 1 --> A' + e( 34 - 34) = 19.62696 eV 1 --> A' + e( 35 - 35) = 19.86880 eV 1 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A'' + e( 38 - 38) = 21.13223 eV 1 --> A'' + e( 39 - 40) = 21.45871 eV 2 --> A' + e( 39 - 40) = 21.45871 eV 2 --> A'' + e( 41 - 41) = 22.06406 eV 1 --> A' + e( 42 - 42) = 22.72473 eV 1 --> A' + e( 43 - 43) = 23.23348 eV 1 --> A' + e( 44 - 44) = 23.35229 eV 1 --> A'' + e( 45 - 46) = 23.63120 eV 2 --> A' + e( 45 - 46) = 23.63120 eV 2 --> A'' + e( 47 - 47) = 24.12874 eV 1 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A'' + e( 50 - 51) = 25.01635 eV 2 --> A' + e( 50 - 51) = 25.01635 eV 2 --> A'' + e( 52 - 52) = 25.31443 eV 1 --> A'' + e( 53 - 53) = 25.31582 eV 1 --> A' + e( 54 - 54) = 26.12549 eV 1 --> A'' + e( 55 - 55) = 26.14333 eV 1 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A'' + e( 58 - 58) = 27.07583 eV 1 --> A' + e( 59 - 59) = 27.28096 eV 1 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A'' + e( 62 - 62) = 27.96420 eV 1 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A'' + e( 65 - 65) = 30.80115 eV 1 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A'' + e( 68 - 68) = 33.81961 eV 1 --> A'' + e( 69 - 70) = 33.98849 eV 2 --> A' + e( 69 - 70) = 33.98849 eV 2 --> A'' + e( 71 - 71) = 34.00697 eV 1 --> A' + e( 72 - 72) = 34.46510 eV 1 --> A' + e( 73 - 73) = 34.75118 eV 1 --> A' + e( 74 - 74) = 34.75190 eV 1 --> A' + e( 75 - 75) = 35.45219 eV 1 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A'' + e( 78 - 79) = 36.82608 eV 2 --> A' + e( 78 - 79) = 36.82608 eV 2 --> A'' + e( 80 - 80) = 36.93633 eV 1 --> A' + e( 81 - 81) = 37.41261 eV 1 --> A'' + e( 82 - 82) = 38.19029 eV 1 --> A' + e( 83 - 83) = 39.49462 eV 1 --> A'' + e( 84 - 85) = 40.51694 eV 2 --> A' + e( 84 - 85) = 40.51694 eV 2 --> A'' + e( 86 - 87) = 40.90425 eV 2 --> A' + e( 86 - 87) = 40.90425 eV 2 --> A'' + e( 88 - 88) = 41.31084 eV 1 --> A' + e( 89 - 89) = 41.81288 eV 1 --> A'' + e( 90 - 90) = 43.23916 eV 1 --> A' + e( 91 - 91) = 43.52019 eV 1 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A'' + e( 94 - 95) = 45.72640 eV 2 --> A' + e( 94 - 95) = 45.72640 eV 2 --> A'' + e( 96 - 96) = 46.54282 eV 1 --> A' + e( 97 - 97) = 48.14675 eV 1 --> A' + e( 98 - 98) = 50.04895 eV 1 --> A'' + e( 99 -100) = 50.71420 eV 2 --> A' + e( 99 -100) = 50.71420 eV 2 --> A'' + e(101 -101) = 50.73909 eV 1 --> A'' + e(102 -102) = 52.67773 eV 1 --> A'' + e(103 -103) = 53.02379 eV 1 --> A' + e(104 -105) = 53.12584 eV 2 --> A' + e(104 -105) = 53.12584 eV 2 --> A'' + e(106 -107) = 53.20124 eV 2 --> A' + e(106 -107) = 53.20124 eV 2 --> A'' + e(108 -108) = 53.30675 eV 1 --> A'' + e(109 -109) = 53.80795 eV 1 --> A' + e(110 -110) = 53.87455 eV 1 --> A' + e(111 -111) = 54.03090 eV 1 --> A'' + e(112 -112) = 54.22708 eV 1 --> A' + e(113 -114) = 54.90467 eV 2 --> A' + e(113 -114) = 54.90467 eV 2 --> A'' + e(115 -116) = 55.66810 eV 2 --> A' + e(115 -116) = 55.66810 eV 2 --> A'' + e(117 -117) = 56.30195 eV 1 --> A' + e(118 -118) = 56.48135 eV 1 --> A'' + e(119 -119) = 56.75123 eV 1 --> A' + e(120 -120) = 56.86816 eV 1 --> A' + e(121 -121) = 57.74202 eV 1 --> A'' + e(122 -123) = 57.76076 eV 2 --> A' + e(122 -123) = 57.76076 eV 2 --> A'' + e(124 -124) = 58.06084 eV 1 --> A' + e(125 -126) = 58.08412 eV 2 --> A' + e(125 -126) = 58.08412 eV 2 --> A'' + e(127 -127) = 58.09690 eV 1 --> A' + e(128 -128) = 58.19813 eV 1 --> A' + e(129 -129) = 60.22050 eV 1 --> A' + e(130 -130) = 60.87381 eV 1 --> A' + e(131 -132) = 61.18398 eV 2 --> A' + e(131 -132) = 61.18398 eV 2 --> A'' + e(133 -133) = 61.76959 eV 1 --> A' + e(134 -135) = 63.16086 eV 2 --> A' + e(134 -135) = 63.16086 eV 2 --> A'' + e(136 -137) = 63.48850 eV 2 --> A' + e(136 -137) = 63.48850 eV 2 --> A'' + e(138 -138) = 63.60086 eV 1 --> A'' + e(139 -140) = 65.71039 eV 2 --> A' + e(139 -140) = 65.71039 eV 2 --> A'' + e(141 -141) = 66.46938 eV 1 --> A'' + e(142 -143) = 66.54211 eV 2 --> A' + e(142 -143) = 66.54211 eV 2 --> A'' + e(144 -144) = 66.62853 eV 1 --> A'' + e(145 -145) = 66.63237 eV 1 --> A' + e(146 -147) = 67.10355 eV 2 --> A' + e(146 -147) = 67.10355 eV 2 --> A'' + e(148 -148) = 67.93673 eV 1 --> A' + e(149 -150) = 68.90642 eV 2 --> A' + e(149 -150) = 68.90642 eV 2 --> A'' + e(151 -152) = 69.30293 eV 2 --> A' + e(151 -152) = 69.30293 eV 2 --> A'' + e(153 -153) = 70.30476 eV 1 --> A'' + e(154 -154) = 70.87470 eV 1 --> A' + e(155 -156) = 71.10072 eV 2 --> A' + e(155 -156) = 71.10072 eV 2 --> A'' + e(157 -157) = 71.44211 eV 1 --> A' + e(158 -159) = 71.77082 eV 2 --> A' + e(158 -159) = 71.77082 eV 2 --> A'' + e(160 -160) = 71.84738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.43333, 0.15833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.94365 eV 1 --> A' + e( 2 - 2) = -5.94239 eV 1 --> A' + e( 3 - 3) = -4.75019 eV 1 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A'' + e( 6 - 6) = -0.84863 eV 1 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A'' + e( 9 - 10) = 1.83540 eV 2 --> A' + e( 9 - 10) = 1.83540 eV 2 --> A'' + e( 11 - 11) = 2.12067 eV 1 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A'' + e( 14 - 14) = 4.53718 eV 1 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A'' + e( 17 - 17) = 5.74580 eV 1 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A'' + e( 20 - 20) = 6.96743 eV 1 --> A' + e( 21 - 21) = 6.99191 eV 1 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A'' + e( 24 - 25) = 8.74111 eV 2 --> A' + e( 24 - 25) = 8.74111 eV 2 --> A'' + e( 26 - 26) = 8.79934 eV 1 --> A'' + e( 27 - 27) = 8.92279 eV 1 --> A' + e( 28 - 28) = 9.02342 eV 1 --> A' + e( 29 - 29) = 9.03032 eV 1 --> A'' + e( 30 - 30) = 10.06536 eV 1 --> A'' + e( 31 - 31) = 10.77311 eV 1 --> A' + e( 32 - 32) = 11.90717 eV 1 --> A'' + e( 33 - 33) = 19.14340 eV 1 --> A' + e( 34 - 34) = 19.54237 eV 1 --> A' + e( 35 - 35) = 19.89765 eV 1 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A'' + e( 38 - 38) = 21.17423 eV 1 --> A'' + e( 39 - 40) = 21.61356 eV 2 --> A' + e( 39 - 40) = 21.61356 eV 2 --> A'' + e( 41 - 41) = 22.07197 eV 1 --> A' + e( 42 - 42) = 22.81588 eV 1 --> A' + e( 43 - 43) = 23.36903 eV 1 --> A' + e( 44 - 44) = 23.48464 eV 1 --> A'' + e( 45 - 46) = 23.54032 eV 2 --> A' + e( 45 - 46) = 23.54032 eV 2 --> A'' + e( 47 - 47) = 24.15412 eV 1 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A'' + e( 50 - 51) = 25.03599 eV 2 --> A' + e( 50 - 51) = 25.03599 eV 2 --> A'' + e( 52 - 52) = 25.23581 eV 1 --> A' + e( 53 - 53) = 25.24484 eV 1 --> A'' + e( 54 - 54) = 25.97468 eV 1 --> A' + e( 55 - 55) = 26.08380 eV 1 --> A'' + e( 56 - 57) = 26.30323 eV 2 --> A' + e( 56 - 57) = 26.30323 eV 2 --> A'' + e( 58 - 58) = 27.16781 eV 1 --> A' + e( 59 - 59) = 27.24271 eV 1 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A'' + e( 62 - 63) = 27.91700 eV 2 --> A' + e( 62 - 63) = 27.91700 eV 2 --> A'' + e( 64 - 64) = 28.01685 eV 1 --> A' + e( 65 - 65) = 30.67495 eV 1 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A'' + e( 68 - 68) = 33.76849 eV 1 --> A'' + e( 69 - 70) = 33.96268 eV 2 --> A' + e( 69 - 70) = 33.96268 eV 2 --> A'' + e( 71 - 71) = 33.99478 eV 1 --> A' + e( 72 - 72) = 34.47859 eV 1 --> A' + e( 73 - 73) = 34.68337 eV 1 --> A' + e( 74 - 74) = 34.80521 eV 1 --> A' + e( 75 - 75) = 35.43562 eV 1 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A'' + e( 78 - 79) = 36.78629 eV 2 --> A' + e( 78 - 79) = 36.78629 eV 2 --> A'' + e( 80 - 80) = 36.95277 eV 1 --> A' + e( 81 - 81) = 37.27002 eV 1 --> A'' + e( 82 - 82) = 38.21872 eV 1 --> A' + e( 83 - 83) = 39.68383 eV 1 --> A'' + e( 84 - 85) = 40.40043 eV 2 --> A' + e( 84 - 85) = 40.40043 eV 2 --> A'' + e( 86 - 87) = 40.95927 eV 2 --> A' + e( 86 - 87) = 40.95927 eV 2 --> A'' + e( 88 - 88) = 41.50931 eV 1 --> A' + e( 89 - 89) = 41.74880 eV 1 --> A'' + e( 90 - 90) = 43.49412 eV 1 --> A' + e( 91 - 91) = 43.56640 eV 1 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A'' + e( 94 - 95) = 45.88417 eV 2 --> A' + e( 94 - 95) = 45.88417 eV 2 --> A'' + e( 96 - 96) = 46.63475 eV 1 --> A' + e( 97 - 97) = 47.93186 eV 1 --> A' + e( 98 - 98) = 49.96786 eV 1 --> A'' + e( 99 -100) = 50.62773 eV 2 --> A' + e( 99 -100) = 50.62773 eV 2 --> A'' + e(101 -101) = 50.84043 eV 1 --> A'' + e(102 -102) = 52.47323 eV 1 --> A'' + e(103 -103) = 52.98105 eV 1 --> A' + e(104 -105) = 53.19796 eV 2 --> A' + e(104 -105) = 53.19796 eV 2 --> A'' + e(106 -107) = 53.34273 eV 2 --> A' + e(106 -107) = 53.34273 eV 2 --> A'' + e(108 -108) = 53.45289 eV 1 --> A'' + e(109 -109) = 53.62686 eV 1 --> A' + e(110 -110) = 53.82599 eV 1 --> A' + e(111 -111) = 53.93564 eV 1 --> A'' + e(112 -112) = 54.16785 eV 1 --> A' + e(113 -114) = 54.94418 eV 2 --> A' + e(113 -114) = 54.94418 eV 2 --> A'' + e(115 -116) = 55.53901 eV 2 --> A' + e(115 -116) = 55.53901 eV 2 --> A'' + e(117 -117) = 56.20856 eV 1 --> A' + e(118 -118) = 56.57013 eV 1 --> A' + e(119 -119) = 56.68829 eV 1 --> A' + e(120 -120) = 56.69660 eV 1 --> A'' + e(121 -121) = 57.76039 eV 1 --> A'' + e(122 -123) = 57.78960 eV 2 --> A' + e(122 -123) = 57.78960 eV 2 --> A'' + e(124 -125) = 58.05092 eV 2 --> A' + e(124 -125) = 58.05092 eV 2 --> A'' + e(126 -126) = 58.11766 eV 1 --> A' + e(127 -127) = 58.13122 eV 1 --> A' + e(128 -128) = 58.23384 eV 1 --> A' + e(129 -129) = 60.41035 eV 1 --> A' + e(130 -130) = 60.65853 eV 1 --> A' + e(131 -132) = 61.11400 eV 2 --> A' + e(131 -132) = 61.11400 eV 2 --> A'' + e(133 -133) = 62.07824 eV 1 --> A' + e(134 -135) = 63.19385 eV 2 --> A' + e(134 -135) = 63.19385 eV 2 --> A'' + e(136 -137) = 63.43597 eV 2 --> A' + e(136 -137) = 63.43597 eV 2 --> A'' + e(138 -138) = 63.60600 eV 1 --> A'' + e(139 -140) = 65.78911 eV 2 --> A' + e(139 -140) = 65.78911 eV 2 --> A'' + e(141 -141) = 66.59530 eV 1 --> A'' + e(142 -142) = 66.61884 eV 1 --> A' + e(143 -144) = 66.66956 eV 2 --> A' + e(143 -144) = 66.66956 eV 2 --> A'' + e(145 -145) = 66.89472 eV 1 --> A'' + e(146 -147) = 67.03544 eV 2 --> A' + e(146 -147) = 67.03544 eV 2 --> A'' + e(148 -148) = 67.61247 eV 1 --> A' + e(149 -150) = 68.85912 eV 2 --> A' + e(149 -150) = 68.85912 eV 2 --> A'' + e(151 -152) = 69.37338 eV 2 --> A' + e(151 -152) = 69.37338 eV 2 --> A'' + e(153 -153) = 70.06242 eV 1 --> A'' + e(154 -154) = 71.00987 eV 1 --> A' + e(155 -156) = 71.04268 eV 2 --> A' + e(155 -156) = 71.04268 eV 2 --> A'' + e(157 -157) = 71.36308 eV 1 --> A' + e(158 -159) = 71.71257 eV 2 --> A' + e(158 -159) = 71.71257 eV 2 --> A'' + e(160 -160) = 71.73544 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15417, 0.44167, 0.15417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.90154 eV 1 --> A' + e( 2 - 2) = -5.89999 eV 1 --> A' + e( 3 - 3) = -4.85609 eV 1 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A'' + e( 6 - 6) = -0.91054 eV 1 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A'' + e( 9 - 10) = 1.83502 eV 2 --> A' + e( 9 - 10) = 1.83502 eV 2 --> A'' + e( 11 - 11) = 2.23425 eV 1 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A'' + e( 14 - 14) = 4.46865 eV 1 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A'' + e( 17 - 17) = 5.90602 eV 1 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A'' + e( 20 - 20) = 6.97994 eV 1 --> A' + e( 21 - 21) = 7.00332 eV 1 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A'' + e( 24 - 24) = 8.75910 eV 1 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A'' + e( 27 - 27) = 8.83052 eV 1 --> A'' + e( 28 - 28) = 9.07425 eV 1 --> A'' + e( 29 - 29) = 9.12763 eV 1 --> A' + e( 30 - 30) = 9.98435 eV 1 --> A'' + e( 31 - 31) = 10.66385 eV 1 --> A' + e( 32 - 32) = 11.88132 eV 1 --> A'' + e( 33 - 33) = 19.11411 eV 1 --> A' + e( 34 - 34) = 19.45926 eV 1 --> A' + e( 35 - 35) = 19.92781 eV 1 --> A' + e( 36 - 36) = 21.21960 eV 1 --> A'' + e( 37 - 38) = 21.23045 eV 2 --> A' + e( 37 - 38) = 21.23045 eV 2 --> A'' + e( 39 - 40) = 21.76905 eV 2 --> A' + e( 39 - 40) = 21.76905 eV 2 --> A'' + e( 41 - 41) = 22.07883 eV 1 --> A' + e( 42 - 42) = 22.90742 eV 1 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A'' + e( 45 - 45) = 23.50876 eV 1 --> A' + e( 46 - 46) = 23.62002 eV 1 --> A'' + e( 47 - 48) = 24.14982 eV 2 --> A' + e( 47 - 48) = 24.14982 eV 2 --> A'' + e( 49 - 49) = 24.18479 eV 1 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A'' + e( 52 - 52) = 25.15467 eV 1 --> A' + e( 53 - 53) = 25.17288 eV 1 --> A'' + e( 54 - 54) = 25.80285 eV 1 --> A' + e( 55 - 55) = 26.03826 eV 1 --> A'' + e( 56 - 57) = 26.36949 eV 2 --> A' + e( 56 - 57) = 26.36949 eV 2 --> A'' + e( 58 - 58) = 27.20673 eV 1 --> A' + e( 59 - 59) = 27.25466 eV 1 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A'' + e( 62 - 63) = 27.83704 eV 2 --> A' + e( 62 - 63) = 27.83704 eV 2 --> A'' + e( 64 - 64) = 28.06498 eV 1 --> A' + e( 65 - 65) = 30.55855 eV 1 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A'' + e( 68 - 68) = 33.72294 eV 1 --> A'' + e( 69 - 70) = 33.93508 eV 2 --> A' + e( 69 - 70) = 33.93508 eV 2 --> A'' + e( 71 - 71) = 33.98761 eV 1 --> A' + e( 72 - 72) = 34.49010 eV 1 --> A' + e( 73 - 73) = 34.60868 eV 1 --> A' + e( 74 - 74) = 34.86172 eV 1 --> A' + e( 75 - 75) = 35.42162 eV 1 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A'' + e( 78 - 79) = 36.74599 eV 2 --> A' + e( 78 - 79) = 36.74599 eV 2 --> A'' + e( 80 - 80) = 36.97199 eV 1 --> A' + e( 81 - 81) = 37.13333 eV 1 --> A'' + e( 82 - 82) = 38.24473 eV 1 --> A' + e( 83 - 83) = 39.87441 eV 1 --> A'' + e( 84 - 85) = 40.28541 eV 2 --> A' + e( 84 - 85) = 40.28541 eV 2 --> A'' + e( 86 - 87) = 41.01682 eV 2 --> A' + e( 86 - 87) = 41.01682 eV 2 --> A'' + e( 88 - 88) = 41.68298 eV 1 --> A'' + e( 89 - 89) = 41.71370 eV 1 --> A' + e( 90 - 90) = 43.46834 eV 1 --> A' + e( 91 - 91) = 43.89746 eV 1 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A'' + e( 94 - 95) = 46.03828 eV 2 --> A' + e( 94 - 95) = 46.03828 eV 2 --> A'' + e( 96 - 96) = 46.71959 eV 1 --> A' + e( 97 - 97) = 47.71868 eV 1 --> A' + e( 98 - 98) = 49.89091 eV 1 --> A'' + e( 99 -100) = 50.51711 eV 2 --> A' + e( 99 -100) = 50.51711 eV 2 --> A'' + e(101 -101) = 50.87901 eV 1 --> A'' + e(102 -102) = 52.33979 eV 1 --> A'' + e(103 -103) = 52.93869 eV 1 --> A' + e(104 -105) = 53.30367 eV 2 --> A' + e(104 -105) = 53.30367 eV 2 --> A'' + e(106 -106) = 53.44546 eV 1 --> A' + e(107 -108) = 53.46714 eV 2 --> A' + e(107 -108) = 53.46714 eV 2 --> A'' + e(109 -109) = 53.58994 eV 1 --> A'' + e(110 -110) = 53.76720 eV 1 --> A' + e(111 -111) = 53.84331 eV 1 --> A'' + e(112 -112) = 54.11248 eV 1 --> A' + e(113 -114) = 54.99771 eV 2 --> A' + e(113 -114) = 54.99771 eV 2 --> A'' + e(115 -116) = 55.41105 eV 2 --> A' + e(115 -116) = 55.41105 eV 2 --> A'' + e(117 -117) = 56.11049 eV 1 --> A' + e(118 -118) = 56.29040 eV 1 --> A' + e(119 -119) = 56.62640 eV 1 --> A' + e(120 -120) = 56.91308 eV 1 --> A'' + e(121 -121) = 57.77358 eV 1 --> A'' + e(122 -123) = 57.82433 eV 2 --> A' + e(122 -123) = 57.82433 eV 2 --> A'' + e(124 -125) = 58.01428 eV 2 --> A' + e(124 -125) = 58.01428 eV 2 --> A'' + e(126 -126) = 58.17079 eV 1 --> A' + e(127 -127) = 58.17846 eV 1 --> A' + e(128 -128) = 58.27360 eV 1 --> A' + e(129 -129) = 60.43184 eV 1 --> A' + e(130 -130) = 60.60466 eV 1 --> A' + e(131 -132) = 61.03699 eV 2 --> A' + e(131 -132) = 61.03699 eV 2 --> A'' + e(133 -133) = 62.39110 eV 1 --> A' + e(134 -135) = 63.23266 eV 2 --> A' + e(134 -135) = 63.23266 eV 2 --> A'' + e(136 -137) = 63.38397 eV 2 --> A' + e(136 -137) = 63.38397 eV 2 --> A'' + e(138 -138) = 63.61903 eV 1 --> A'' + e(139 -140) = 65.82386 eV 2 --> A' + e(139 -140) = 65.82386 eV 2 --> A'' + e(141 -141) = 66.62553 eV 1 --> A' + e(142 -142) = 66.72578 eV 1 --> A'' + e(143 -144) = 66.79857 eV 2 --> A' + e(143 -144) = 66.79857 eV 2 --> A'' + e(145 -146) = 67.00876 eV 2 --> A' + e(145 -146) = 67.00876 eV 2 --> A'' + e(147 -147) = 67.14679 eV 1 --> A'' + e(148 -148) = 67.27315 eV 1 --> A' + e(149 -150) = 68.80019 eV 2 --> A' + e(149 -150) = 68.80019 eV 2 --> A'' + e(151 -152) = 69.41269 eV 2 --> A' + e(151 -152) = 69.41269 eV 2 --> A'' + e(153 -153) = 69.80984 eV 1 --> A'' + e(154 -155) = 71.01119 eV 2 --> A' + e(154 -155) = 71.01119 eV 2 --> A'' + e(156 -156) = 71.14059 eV 1 --> A' + e(157 -157) = 71.28719 eV 1 --> A' + e(158 -158) = 71.62041 eV 1 --> A'' + e(159 -160) = 71.65848 eV 2 --> A' + e(159 -160) = 71.65848 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.45000, 0.15000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.85754 eV 1 --> A' + e( 2 - 2) = -5.85572 eV 1 --> A' + e( 3 - 3) = -4.96039 eV 1 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A'' + e( 6 - 6) = -0.97647 eV 1 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A'' + e( 9 - 10) = 1.83795 eV 2 --> A' + e( 9 - 10) = 1.83795 eV 2 --> A'' + e( 11 - 11) = 2.34961 eV 1 --> A' + e( 12 - 12) = 4.40617 eV 1 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A'' + e( 15 - 16) = 5.28255 eV 2 --> A' + e( 15 - 16) = 5.28255 eV 2 --> A'' + e( 17 - 17) = 6.06718 eV 1 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A'' + e( 20 - 20) = 6.99218 eV 1 --> A' + e( 21 - 21) = 7.01209 eV 1 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A'' + e( 24 - 24) = 8.59779 eV 1 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A'' + e( 27 - 27) = 8.86306 eV 1 --> A'' + e( 28 - 28) = 9.11986 eV 1 --> A'' + e( 29 - 29) = 9.23100 eV 1 --> A' + e( 30 - 30) = 9.90352 eV 1 --> A'' + e( 31 - 31) = 10.55136 eV 1 --> A' + e( 32 - 32) = 11.85317 eV 1 --> A'' + e( 33 - 33) = 19.08406 eV 1 --> A' + e( 34 - 34) = 19.37657 eV 1 --> A' + e( 35 - 35) = 19.95927 eV 1 --> A' + e( 36 - 36) = 21.26724 eV 1 --> A'' + e( 37 - 38) = 21.33462 eV 2 --> A' + e( 37 - 38) = 21.33462 eV 2 --> A'' + e( 39 - 40) = 21.92361 eV 2 --> A' + e( 39 - 40) = 21.92361 eV 2 --> A'' + e( 41 - 41) = 22.08379 eV 1 --> A' + e( 42 - 42) = 22.99803 eV 1 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A'' + e( 45 - 45) = 23.65069 eV 1 --> A' + e( 46 - 46) = 23.75700 eV 1 --> A'' + e( 47 - 48) = 24.06299 eV 2 --> A' + e( 47 - 48) = 24.06299 eV 2 --> A'' + e( 49 - 49) = 24.22055 eV 1 --> A' + e( 50 - 50) = 25.07245 eV 1 --> A' + e( 51 - 51) = 25.09853 eV 1 --> A'' + e( 52 - 53) = 25.10183 eV 2 --> A' + e( 52 - 53) = 25.10183 eV 2 --> A'' + e( 54 - 54) = 25.62837 eV 1 --> A' + e( 55 - 55) = 25.98883 eV 1 --> A'' + e( 56 - 57) = 26.43674 eV 2 --> A' + e( 56 - 57) = 26.43674 eV 2 --> A'' + e( 58 - 58) = 27.17438 eV 1 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A'' + e( 61 - 61) = 27.33594 eV 1 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A'' + e( 64 - 64) = 28.10632 eV 1 --> A' + e( 65 - 65) = 30.45467 eV 1 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A'' + e( 68 - 68) = 33.68309 eV 1 --> A'' + e( 69 - 70) = 33.90500 eV 2 --> A' + e( 69 - 70) = 33.90500 eV 2 --> A'' + e( 71 - 71) = 33.98494 eV 1 --> A' + e( 72 - 72) = 34.49923 eV 1 --> A' + e( 73 - 73) = 34.52998 eV 1 --> A' + e( 74 - 74) = 34.91980 eV 1 --> A' + e( 75 - 75) = 35.40832 eV 1 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A'' + e( 78 - 79) = 36.70531 eV 2 --> A' + e( 78 - 79) = 36.70531 eV 2 --> A'' + e( 80 - 80) = 36.99370 eV 1 --> A' + e( 81 - 81) = 37.00279 eV 1 --> A'' + e( 82 - 82) = 38.26831 eV 1 --> A' + e( 83 - 83) = 40.06608 eV 1 --> A'' + e( 84 - 85) = 40.17069 eV 2 --> A' + e( 84 - 85) = 40.17069 eV 2 --> A'' + e( 86 - 87) = 41.07664 eV 2 --> A' + e( 86 - 87) = 41.07664 eV 2 --> A'' + e( 88 - 88) = 41.61624 eV 1 --> A'' + e( 89 - 89) = 41.92380 eV 1 --> A' + e( 90 - 90) = 43.44277 eV 1 --> A' + e( 91 - 91) = 44.23207 eV 1 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A'' + e( 94 - 95) = 46.18574 eV 2 --> A' + e( 94 - 95) = 46.18574 eV 2 --> A'' + e( 96 - 96) = 46.79579 eV 1 --> A' + e( 97 - 97) = 47.50778 eV 1 --> A' + e( 98 - 98) = 49.81756 eV 1 --> A'' + e( 99 -100) = 50.39108 eV 2 --> A' + e( 99 -100) = 50.39108 eV 2 --> A'' + e(101 -101) = 50.82855 eV 1 --> A'' + e(102 -102) = 52.30277 eV 1 --> A'' + e(103 -103) = 52.89658 eV 1 --> A' + e(104 -104) = 53.26663 eV 1 --> A' + e(105 -106) = 53.43510 eV 2 --> A' + e(105 -106) = 53.43510 eV 2 --> A'' + e(107 -108) = 53.57419 eV 2 --> A' + e(107 -108) = 53.57419 eV 2 --> A'' + e(109 -109) = 53.69248 eV 1 --> A' + e(110 -110) = 53.71705 eV 1 --> A'' + e(111 -111) = 53.75304 eV 1 --> A'' + e(112 -112) = 54.06025 eV 1 --> A' + e(113 -114) = 55.06485 eV 2 --> A' + e(113 -114) = 55.06485 eV 2 --> A'' + e(115 -116) = 55.28404 eV 2 --> A' + e(115 -116) = 55.28404 eV 2 --> A'' + e(117 -117) = 56.00763 eV 1 --> A' + e(118 -118) = 56.03617 eV 1 --> A' + e(119 -119) = 56.56462 eV 1 --> A' + e(120 -120) = 57.13037 eV 1 --> A'' + e(121 -121) = 57.78007 eV 1 --> A'' + e(122 -123) = 57.86545 eV 2 --> A' + e(122 -123) = 57.86545 eV 2 --> A'' + e(124 -125) = 57.97266 eV 2 --> A' + e(124 -125) = 57.97266 eV 2 --> A'' + e(126 -126) = 58.21543 eV 1 --> A' + e(127 -127) = 58.23902 eV 1 --> A' + e(128 -128) = 58.31599 eV 1 --> A' + e(129 -129) = 60.19414 eV 1 --> A' + e(130 -130) = 60.80381 eV 1 --> A' + e(131 -132) = 60.95417 eV 2 --> A' + e(131 -132) = 60.95417 eV 2 --> A'' + e(133 -133) = 62.70758 eV 1 --> A' + e(134 -135) = 63.27601 eV 2 --> A' + e(134 -135) = 63.27601 eV 2 --> A'' + e(136 -137) = 63.33149 eV 2 --> A' + e(136 -137) = 63.33149 eV 2 --> A'' + e(138 -138) = 63.64061 eV 1 --> A'' + e(139 -140) = 65.80623 eV 2 --> A' + e(139 -140) = 65.80623 eV 2 --> A'' + e(141 -141) = 66.65100 eV 1 --> A' + e(142 -142) = 66.86102 eV 1 --> A'' + e(143 -143) = 66.92155 eV 1 --> A' + e(144 -145) = 66.92811 eV 2 --> A' + e(144 -145) = 66.92811 eV 2 --> A'' + e(146 -147) = 67.03292 eV 2 --> A' + e(146 -147) = 67.03292 eV 2 --> A'' + e(148 -148) = 67.38354 eV 1 --> A'' + e(149 -150) = 68.73045 eV 2 --> A' + e(149 -150) = 68.73045 eV 2 --> A'' + e(151 -152) = 69.41861 eV 2 --> A' + e(151 -152) = 69.41861 eV 2 --> A'' + e(153 -153) = 69.54658 eV 1 --> A'' + e(154 -155) = 71.00395 eV 2 --> A' + e(154 -155) = 71.00395 eV 2 --> A'' + e(156 -156) = 71.21414 eV 1 --> A' + e(157 -157) = 71.26742 eV 1 --> A' + e(158 -158) = 71.50280 eV 1 --> A'' + e(159 -160) = 71.61125 eV 2 --> A' + e(159 -160) = 71.61125 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14583, 0.45833, 0.14583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.81170 eV 1 --> A' + e( 2 - 2) = -5.80960 eV 1 --> A' + e( 3 - 3) = -5.06304 eV 1 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A'' + e( 6 - 6) = -1.04546 eV 1 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A'' + e( 9 - 10) = 1.84412 eV 2 --> A' + e( 9 - 10) = 1.84412 eV 2 --> A'' + e( 11 - 11) = 2.46428 eV 1 --> A' + e( 12 - 12) = 4.35129 eV 1 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A'' + e( 15 - 16) = 5.22837 eV 2 --> A' + e( 15 - 16) = 5.22837 eV 2 --> A'' + e( 17 - 18) = 6.19794 eV 2 --> A' + e( 17 - 18) = 6.19794 eV 2 --> A'' + e( 19 - 19) = 6.22921 eV 1 --> A' + e( 20 - 20) = 7.00401 eV 1 --> A' + e( 21 - 21) = 7.01676 eV 1 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A'' + e( 24 - 24) = 8.43987 eV 1 --> A' + e( 25 - 25) = 8.89715 eV 1 --> A'' + e( 26 - 27) = 8.92012 eV 2 --> A' + e( 26 - 27) = 8.92012 eV 2 --> A'' + e( 28 - 28) = 9.16714 eV 1 --> A'' + e( 29 - 29) = 9.33345 eV 1 --> A' + e( 30 - 30) = 9.82297 eV 1 --> A'' + e( 31 - 31) = 10.43599 eV 1 --> A' + e( 32 - 32) = 11.82288 eV 1 --> A'' + e( 33 - 33) = 19.05335 eV 1 --> A' + e( 34 - 34) = 19.29443 eV 1 --> A' + e( 35 - 35) = 19.99210 eV 1 --> A' + e( 36 - 36) = 21.31684 eV 1 --> A'' + e( 37 - 38) = 21.43605 eV 2 --> A' + e( 37 - 38) = 21.43605 eV 2 --> A'' + e( 39 - 40) = 22.07508 eV 2 --> A' + e( 39 - 40) = 22.07508 eV 2 --> A'' + e( 41 - 41) = 22.08688 eV 1 --> A' + e( 42 - 42) = 23.08717 eV 1 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A'' + e( 45 - 45) = 23.79448 eV 1 --> A' + e( 46 - 46) = 23.89544 eV 1 --> A'' + e( 47 - 48) = 23.98170 eV 2 --> A' + e( 47 - 48) = 23.98170 eV 2 --> A'' + e( 49 - 49) = 24.26111 eV 1 --> A' + e( 50 - 50) = 24.98923 eV 1 --> A' + e( 51 - 51) = 25.02179 eV 1 --> A'' + e( 52 - 53) = 25.14811 eV 2 --> A' + e( 52 - 53) = 25.14811 eV 2 --> A'' + e( 54 - 54) = 25.45181 eV 1 --> A' + e( 55 - 55) = 25.93548 eV 1 --> A'' + e( 56 - 57) = 26.50474 eV 2 --> A' + e( 56 - 57) = 26.50474 eV 2 --> A'' + e( 58 - 58) = 27.14559 eV 1 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A'' + e( 61 - 61) = 27.41125 eV 1 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A'' + e( 64 - 64) = 28.14137 eV 1 --> A' + e( 65 - 65) = 30.36698 eV 1 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A'' + e( 68 - 68) = 33.64908 eV 1 --> A'' + e( 69 - 70) = 33.87319 eV 2 --> A' + e( 69 - 70) = 33.87319 eV 2 --> A'' + e( 71 - 71) = 33.98643 eV 1 --> A' + e( 72 - 72) = 34.44892 eV 1 --> A' + e( 73 - 73) = 34.50556 eV 1 --> A' + e( 74 - 74) = 34.97929 eV 1 --> A' + e( 75 - 75) = 35.39438 eV 1 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A'' + e( 78 - 79) = 36.66435 eV 2 --> A' + e( 78 - 79) = 36.66435 eV 2 --> A'' + e( 80 - 80) = 36.87865 eV 1 --> A'' + e( 81 - 81) = 37.01786 eV 1 --> A' + e( 82 - 82) = 38.29173 eV 1 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A'' + e( 85 - 85) = 40.25871 eV 1 --> A'' + e( 86 - 87) = 41.13854 eV 2 --> A' + e( 86 - 87) = 41.13854 eV 2 --> A'' + e( 88 - 88) = 41.54931 eV 1 --> A'' + e( 89 - 89) = 42.13941 eV 1 --> A' + e( 90 - 90) = 43.41736 eV 1 --> A' + e( 91 - 91) = 44.56968 eV 1 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A'' + e( 94 - 95) = 46.32370 eV 2 --> A' + e( 94 - 95) = 46.32370 eV 2 --> A'' + e( 96 - 96) = 46.86166 eV 1 --> A' + e( 97 - 97) = 47.29904 eV 1 --> A' + e( 98 - 98) = 49.74776 eV 1 --> A'' + e( 99 -100) = 50.25884 eV 2 --> A' + e( 99 -100) = 50.25884 eV 2 --> A'' + e(101 -101) = 50.68975 eV 1 --> A'' + e(102 -102) = 52.36058 eV 1 --> A'' + e(103 -103) = 52.85487 eV 1 --> A' + e(104 -104) = 53.09334 eV 1 --> A' + e(105 -106) = 53.58667 eV 2 --> A' + e(105 -106) = 53.58667 eV 2 --> A'' + e(107 -107) = 53.59526 eV 1 --> A' + e(108 -110) = 53.66492 eV 3 --> A' + e(108 -110) = 53.66492 eV 3 --> 2 A'' + e(111 -111) = 53.83347 eV 1 --> A'' + e(112 -112) = 54.01055 eV 1 --> A' + e(113 -114) = 55.14380 eV 2 --> A' + e(113 -114) = 55.14380 eV 2 --> A'' + e(115 -116) = 55.15964 eV 2 --> A' + e(115 -116) = 55.15964 eV 2 --> A'' + e(117 -117) = 55.81474 eV 1 --> A' + e(118 -118) = 55.90058 eV 1 --> A' + e(119 -119) = 56.50334 eV 1 --> A' + e(120 -120) = 57.34581 eV 1 --> A'' + e(121 -121) = 57.78206 eV 1 --> A'' + e(122 -123) = 57.91344 eV 2 --> A' + e(122 -123) = 57.91344 eV 2 --> A'' + e(124 -125) = 57.92743 eV 2 --> A' + e(124 -125) = 57.92743 eV 2 --> A'' + e(126 -126) = 58.26551 eV 1 --> A' + e(127 -127) = 58.29932 eV 1 --> A' + e(128 -128) = 58.36025 eV 1 --> A' + e(129 -129) = 59.94715 eV 1 --> A' + e(130 -131) = 60.86659 eV 2 --> A' + e(130 -131) = 60.86659 eV 2 --> A'' + e(132 -132) = 61.00735 eV 1 --> A' + e(133 -133) = 63.02723 eV 1 --> A' + e(134 -135) = 63.27749 eV 2 --> A' + e(134 -135) = 63.27749 eV 2 --> A'' + e(136 -137) = 63.32403 eV 2 --> A' + e(136 -137) = 63.32403 eV 2 --> A'' + e(138 -138) = 63.67129 eV 1 --> A'' + e(139 -140) = 65.74126 eV 2 --> A' + e(139 -140) = 65.74126 eV 2 --> A'' + e(141 -141) = 66.55996 eV 1 --> A' + e(142 -142) = 66.69351 eV 1 --> A' + e(143 -143) = 67.00121 eV 1 --> A'' + e(144 -145) = 67.05924 eV 2 --> A' + e(144 -145) = 67.05924 eV 2 --> A'' + e(146 -147) = 67.10260 eV 2 --> A' + e(146 -147) = 67.10260 eV 2 --> A'' + e(148 -148) = 67.60477 eV 1 --> A'' + e(149 -150) = 68.65227 eV 2 --> A' + e(149 -150) = 68.65227 eV 2 --> A'' + e(151 -151) = 69.27331 eV 1 --> A'' + e(152 -153) = 69.39424 eV 2 --> A' + e(152 -153) = 69.39424 eV 2 --> A'' + e(154 -155) = 71.01389 eV 2 --> A' + e(154 -155) = 71.01389 eV 2 --> A'' + e(156 -156) = 71.14391 eV 1 --> A' + e(157 -157) = 71.38346 eV 1 --> A'' + e(158 -158) = 71.39089 eV 1 --> A' + e(159 -160) = 71.57834 eV 2 --> A' + e(159 -160) = 71.57834 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.46667, 0.14167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.76404 eV 1 --> A' + e( 2 - 2) = -5.76161 eV 1 --> A' + e( 3 - 3) = -5.16404 eV 1 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A'' + e( 6 - 6) = -1.11670 eV 1 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A'' + e( 9 - 10) = 1.85352 eV 2 --> A' + e( 9 - 10) = 1.85352 eV 2 --> A'' + e( 11 - 11) = 2.57535 eV 1 --> A' + e( 12 - 12) = 4.30599 eV 1 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A'' + e( 15 - 16) = 5.17492 eV 2 --> A' + e( 15 - 16) = 5.17492 eV 2 --> A'' + e( 17 - 18) = 6.12326 eV 2 --> A' + e( 17 - 18) = 6.12326 eV 2 --> A'' + e( 19 - 19) = 6.39207 eV 1 --> A' + e( 20 - 20) = 7.01517 eV 1 --> A' + e( 21 - 21) = 7.01528 eV 1 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A'' + e( 24 - 24) = 8.28889 eV 1 --> A' + e( 25 - 25) = 8.93229 eV 1 --> A'' + e( 26 - 27) = 8.98238 eV 2 --> A' + e( 26 - 27) = 8.98238 eV 2 --> A'' + e( 28 - 28) = 9.21608 eV 1 --> A'' + e( 29 - 29) = 9.43493 eV 1 --> A' + e( 30 - 30) = 9.74283 eV 1 --> A'' + e( 31 - 31) = 10.31998 eV 1 --> A' + e( 32 - 32) = 11.79070 eV 1 --> A'' + e( 33 - 33) = 19.02215 eV 1 --> A' + e( 34 - 34) = 19.21306 eV 1 --> A' + e( 35 - 35) = 20.02615 eV 1 --> A' + e( 36 - 36) = 21.36809 eV 1 --> A'' + e( 37 - 38) = 21.53443 eV 2 --> A' + e( 37 - 38) = 21.53443 eV 2 --> A'' + e( 39 - 39) = 22.08834 eV 1 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A'' + e( 42 - 42) = 23.17623 eV 1 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A'' + e( 45 - 46) = 23.90936 eV 2 --> A' + e( 45 - 46) = 23.90936 eV 2 --> A'' + e( 47 - 47) = 23.94038 eV 1 --> A' + e( 48 - 48) = 24.03525 eV 1 --> A'' + e( 49 - 49) = 24.30608 eV 1 --> A' + e( 50 - 50) = 24.90519 eV 1 --> A' + e( 51 - 51) = 24.94268 eV 1 --> A'' + e( 52 - 53) = 25.20235 eV 2 --> A' + e( 52 - 53) = 25.20235 eV 2 --> A'' + e( 54 - 54) = 25.27399 eV 1 --> A' + e( 55 - 55) = 25.87818 eV 1 --> A'' + e( 56 - 57) = 26.57329 eV 2 --> A' + e( 56 - 57) = 26.57329 eV 2 --> A'' + e( 58 - 58) = 27.12083 eV 1 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A'' + e( 61 - 61) = 27.48007 eV 1 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A'' + e( 64 - 64) = 28.16103 eV 1 --> A' + e( 65 - 65) = 30.29756 eV 1 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A'' + e( 68 - 68) = 33.62103 eV 1 --> A'' + e( 69 - 70) = 33.83959 eV 2 --> A' + e( 69 - 70) = 33.83959 eV 2 --> A'' + e( 71 - 71) = 33.99178 eV 1 --> A' + e( 72 - 72) = 34.36675 eV 1 --> A' + e( 73 - 73) = 34.50915 eV 1 --> A' + e( 74 - 74) = 35.04009 eV 1 --> A' + e( 75 - 75) = 35.37889 eV 1 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A'' + e( 78 - 79) = 36.62503 eV 2 --> A' + e( 78 - 79) = 36.62503 eV 2 --> A'' + e( 80 - 80) = 36.76098 eV 1 --> A'' + e( 81 - 81) = 37.04447 eV 1 --> A' + e( 82 - 82) = 38.31057 eV 1 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A'' + e( 85 - 85) = 40.45221 eV 1 --> A'' + e( 86 - 87) = 41.20320 eV 2 --> A' + e( 86 - 87) = 41.20320 eV 2 --> A'' + e( 88 - 88) = 41.48285 eV 1 --> A'' + e( 89 - 89) = 42.36035 eV 1 --> A' + e( 90 - 90) = 43.39209 eV 1 --> A' + e( 91 - 91) = 44.90996 eV 1 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A'' + e( 94 - 95) = 46.44863 eV 2 --> A' + e( 94 - 95) = 46.44863 eV 2 --> A'' + e( 96 - 96) = 46.91530 eV 1 --> A' + e( 97 - 97) = 47.09294 eV 1 --> A' + e( 98 - 98) = 49.68147 eV 1 --> A'' + e( 99 -100) = 50.12892 eV 2 --> A' + e( 99 -100) = 50.12892 eV 2 --> A'' + e(101 -101) = 50.48847 eV 1 --> A'' + e(102 -102) = 52.48656 eV 1 --> A'' + e(103 -103) = 52.81430 eV 1 --> A' + e(104 -104) = 52.92842 eV 1 --> A' + e(105 -105) = 53.46934 eV 1 --> A' + e(106 -106) = 53.57946 eV 1 --> A'' + e(107 -108) = 53.74177 eV 2 --> A' + e(107 -108) = 53.74177 eV 2 --> A'' + e(109 -110) = 53.75058 eV 2 --> A' + e(109 -110) = 53.75058 eV 2 --> A'' + e(111 -111) = 53.93850 eV 1 --> A'' + e(112 -112) = 53.96284 eV 1 --> A' + e(113 -114) = 55.03927 eV 2 --> A' + e(113 -114) = 55.03927 eV 2 --> A'' + e(115 -116) = 55.23189 eV 2 --> A' + e(115 -116) = 55.23189 eV 2 --> A'' + e(117 -117) = 55.63271 eV 1 --> A' + e(118 -118) = 55.79003 eV 1 --> A' + e(119 -119) = 56.44356 eV 1 --> A' + e(120 -120) = 57.54656 eV 1 --> A'' + e(121 -121) = 57.79200 eV 1 --> A'' + e(122 -123) = 57.87832 eV 2 --> A' + e(122 -123) = 57.87832 eV 2 --> A'' + e(124 -125) = 57.96895 eV 2 --> A' + e(124 -125) = 57.96895 eV 2 --> A'' + e(126 -126) = 58.31944 eV 1 --> A' + e(127 -127) = 58.35940 eV 1 --> A' + e(128 -128) = 58.40594 eV 1 --> A' + e(129 -129) = 59.69004 eV 1 --> A' + e(130 -131) = 60.77542 eV 2 --> A' + e(130 -131) = 60.77542 eV 2 --> A'' + e(132 -132) = 61.21515 eV 1 --> A' + e(133 -134) = 63.22177 eV 2 --> A' + e(133 -134) = 63.22177 eV 2 --> A'' + e(135 -135) = 63.35009 eV 1 --> A' + e(136 -137) = 63.37616 eV 2 --> A' + e(136 -137) = 63.37616 eV 2 --> A'' + e(138 -138) = 63.71157 eV 1 --> A'' + e(139 -140) = 65.64290 eV 2 --> A' + e(139 -140) = 65.64290 eV 2 --> A'' + e(141 -141) = 66.19022 eV 1 --> A' + e(142 -142) = 66.75111 eV 1 --> A' + e(143 -143) = 67.14656 eV 1 --> A'' + e(144 -145) = 67.19131 eV 2 --> A' + e(144 -145) = 67.19131 eV 2 --> A'' + e(146 -147) = 67.20241 eV 2 --> A' + e(146 -147) = 67.20241 eV 2 --> A'' + e(148 -148) = 67.80848 eV 1 --> A'' + e(149 -150) = 68.57068 eV 2 --> A' + e(149 -150) = 68.57068 eV 2 --> A'' + e(151 -151) = 68.99077 eV 1 --> A'' + e(152 -153) = 69.34534 eV 2 --> A' + e(152 -153) = 69.34534 eV 2 --> A'' + e(154 -155) = 71.02425 eV 2 --> A' + e(154 -155) = 71.02425 eV 2 --> A'' + e(156 -156) = 71.07693 eV 1 --> A' + e(157 -157) = 71.26331 eV 1 --> A'' + e(158 -158) = 71.51132 eV 1 --> A' + e(159 -160) = 71.57009 eV 2 --> A' + e(159 -160) = 71.57009 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.47500, 0.13750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.71455 eV 1 --> A' + e( 2 - 2) = -5.71176 eV 1 --> A' + e( 3 - 3) = -5.26325 eV 1 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A'' + e( 6 - 6) = -1.18953 eV 1 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A'' + e( 9 - 10) = 1.86572 eV 2 --> A' + e( 9 - 10) = 1.86572 eV 2 --> A'' + e( 11 - 11) = 2.67956 eV 1 --> A' + e( 12 - 12) = 4.27292 eV 1 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A'' + e( 15 - 16) = 5.12221 eV 2 --> A' + e( 15 - 16) = 5.12221 eV 2 --> A'' + e( 17 - 18) = 6.05642 eV 2 --> A' + e( 17 - 18) = 6.05642 eV 2 --> A'' + e( 19 - 19) = 6.55569 eV 1 --> A' + e( 20 - 20) = 7.00422 eV 1 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A'' + e( 23 - 23) = 7.02579 eV 1 --> A' + e( 24 - 24) = 8.14569 eV 1 --> A' + e( 25 - 25) = 8.96869 eV 1 --> A'' + e( 26 - 27) = 9.04531 eV 2 --> A' + e( 26 - 27) = 9.04531 eV 2 --> A'' + e( 28 - 28) = 9.26667 eV 1 --> A'' + e( 29 - 29) = 9.53583 eV 1 --> A' + e( 30 - 30) = 9.66309 eV 1 --> A'' + e( 31 - 31) = 10.19986 eV 1 --> A' + e( 32 - 32) = 11.75666 eV 1 --> A'' + e( 33 - 33) = 18.99130 eV 1 --> A' + e( 34 - 34) = 19.13231 eV 1 --> A' + e( 35 - 35) = 20.06148 eV 1 --> A' + e( 36 - 36) = 21.42070 eV 1 --> A'' + e( 37 - 38) = 21.62771 eV 2 --> A' + e( 37 - 38) = 21.62771 eV 2 --> A'' + e( 39 - 39) = 22.08790 eV 1 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A'' + e( 42 - 43) = 23.08988 eV 2 --> A' + e( 42 - 43) = 23.08988 eV 2 --> A'' + e( 44 - 44) = 23.26091 eV 1 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A'' + e( 47 - 47) = 24.08665 eV 1 --> A' + e( 48 - 48) = 24.17618 eV 1 --> A'' + e( 49 - 49) = 24.35486 eV 1 --> A' + e( 50 - 50) = 24.82078 eV 1 --> A' + e( 51 - 51) = 24.86226 eV 1 --> A'' + e( 52 - 52) = 25.09516 eV 1 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A'' + e( 55 - 55) = 25.81695 eV 1 --> A'' + e( 56 - 57) = 26.64142 eV 2 --> A' + e( 56 - 57) = 26.64142 eV 2 --> A'' + e( 58 - 58) = 27.10038 eV 1 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A'' + e( 61 - 62) = 27.35949 eV 2 --> A' + e( 61 - 62) = 27.35949 eV 2 --> A'' + e( 63 - 63) = 27.54161 eV 1 --> A' + e( 64 - 64) = 28.16616 eV 1 --> A' + e( 65 - 65) = 30.25018 eV 1 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A'' + e( 68 - 68) = 33.59908 eV 1 --> A'' + e( 69 - 70) = 33.80417 eV 2 --> A' + e( 69 - 70) = 33.80417 eV 2 --> A'' + e( 71 - 71) = 34.00062 eV 1 --> A' + e( 72 - 72) = 34.28524 eV 1 --> A' + e( 73 - 73) = 34.50962 eV 1 --> A' + e( 74 - 74) = 35.10198 eV 1 --> A' + e( 75 - 75) = 35.36256 eV 1 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A'' + e( 78 - 79) = 36.58327 eV 2 --> A' + e( 78 - 79) = 36.58327 eV 2 --> A'' + e( 80 - 80) = 36.64997 eV 1 --> A'' + e( 81 - 81) = 37.07343 eV 1 --> A' + e( 82 - 82) = 38.32709 eV 1 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A'' + e( 85 - 85) = 40.64644 eV 1 --> A'' + e( 86 - 87) = 41.26783 eV 2 --> A' + e( 86 - 87) = 41.26783 eV 2 --> A'' + e( 88 - 88) = 41.41761 eV 1 --> A'' + e( 89 - 89) = 42.58639 eV 1 --> A' + e( 90 - 90) = 43.36697 eV 1 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A'' + e( 93 - 93) = 45.25229 eV 1 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A'' + e( 96 - 96) = 46.88899 eV 1 --> A' + e( 97 - 97) = 46.95480 eV 1 --> A' + e( 98 - 98) = 49.61857 eV 1 --> A'' + e( 99 -100) = 50.00923 eV 2 --> A' + e( 99 -100) = 50.00923 eV 2 --> A'' + e(101 -101) = 50.25075 eV 1 --> A'' + e(102 -102) = 52.65441 eV 1 --> A'' + e(103 -103) = 52.77363 eV 1 --> A' + e(104 -104) = 52.77486 eV 1 --> A' + e(105 -105) = 53.31106 eV 1 --> A' + e(106 -106) = 53.49660 eV 1 --> A'' + e(107 -108) = 53.80726 eV 2 --> A' + e(107 -108) = 53.80726 eV 2 --> A'' + e(109 -109) = 53.91637 eV 1 --> A' + e(110 -111) = 53.92006 eV 2 --> A' + e(110 -111) = 53.92006 eV 2 --> A'' + e(112 -112) = 54.03157 eV 1 --> A'' + e(113 -114) = 54.92457 eV 2 --> A' + e(113 -114) = 54.92457 eV 2 --> A'' + e(115 -116) = 55.32503 eV 2 --> A' + e(115 -116) = 55.32503 eV 2 --> A'' + e(117 -117) = 55.49434 eV 1 --> A' + e(118 -118) = 55.67648 eV 1 --> A' + e(119 -119) = 56.38640 eV 1 --> A' + e(120 -120) = 57.66074 eV 1 --> A'' + e(121 -122) = 57.82241 eV 2 --> A' + e(121 -122) = 57.82241 eV 2 --> A'' + e(123 -123) = 57.88122 eV 1 --> A'' + e(124 -125) = 58.03053 eV 2 --> A' + e(124 -125) = 58.03053 eV 2 --> A'' + e(126 -126) = 58.37748 eV 1 --> A' + e(127 -127) = 58.41929 eV 1 --> A' + e(128 -128) = 58.45409 eV 1 --> A' + e(129 -129) = 59.42498 eV 1 --> A' + e(130 -131) = 60.68053 eV 2 --> A' + e(130 -131) = 60.68053 eV 2 --> A'' + e(132 -132) = 61.42700 eV 1 --> A' + e(133 -134) = 63.16157 eV 2 --> A' + e(133 -134) = 63.16157 eV 2 --> A'' + e(135 -136) = 63.43189 eV 2 --> A' + e(135 -136) = 63.43189 eV 2 --> A'' + e(137 -137) = 63.67476 eV 1 --> A' + e(138 -138) = 63.76183 eV 1 --> A'' + e(139 -140) = 65.52454 eV 2 --> A' + e(139 -140) = 65.52454 eV 2 --> A'' + e(141 -141) = 65.81447 eV 1 --> A' + e(142 -142) = 66.82186 eV 1 --> A' + e(143 -143) = 67.29776 eV 1 --> A'' + e(144 -145) = 67.31291 eV 2 --> A' + e(144 -145) = 67.31291 eV 2 --> A'' + e(146 -147) = 67.32266 eV 2 --> A' + e(146 -147) = 67.32266 eV 2 --> A'' + e(148 -148) = 67.99514 eV 1 --> A'' + e(149 -150) = 68.48889 eV 2 --> A' + e(149 -150) = 68.48889 eV 2 --> A'' + e(151 -151) = 68.69973 eV 1 --> A'' + e(152 -153) = 69.27892 eV 2 --> A' + e(152 -153) = 69.27892 eV 2 --> A'' + e(154 -154) = 71.01309 eV 1 --> A' + e(155 -156) = 71.01902 eV 2 --> A' + e(155 -156) = 71.01902 eV 2 --> A'' + e(157 -157) = 71.14327 eV 1 --> A'' + e(158 -159) = 71.59608 eV 2 --> A' + e(158 -159) = 71.59608 eV 2 --> A'' + e(160 -160) = 71.62885 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.48333, 0.13333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.66317 eV 1 --> A' + e( 2 - 2) = -5.65996 eV 1 --> A' + e( 3 - 3) = -5.36083 eV 1 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A'' + e( 6 - 6) = -1.26346 eV 1 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A'' + e( 9 - 10) = 1.88065 eV 2 --> A' + e( 9 - 10) = 1.88065 eV 2 --> A'' + e( 11 - 11) = 2.77301 eV 1 --> A' + e( 12 - 12) = 4.25502 eV 1 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A'' + e( 15 - 16) = 5.07088 eV 2 --> A' + e( 15 - 16) = 5.07088 eV 2 --> A'' + e( 17 - 18) = 6.00104 eV 2 --> A' + e( 17 - 18) = 6.00104 eV 2 --> A'' + e( 19 - 19) = 6.72019 eV 1 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A'' + e( 22 - 22) = 6.97987 eV 1 --> A' + e( 23 - 23) = 7.03555 eV 1 --> A' + e( 24 - 24) = 8.01596 eV 1 --> A' + e( 25 - 25) = 9.00535 eV 1 --> A'' + e( 26 - 27) = 9.10882 eV 2 --> A' + e( 26 - 27) = 9.10882 eV 2 --> A'' + e( 28 - 28) = 9.31887 eV 1 --> A'' + e( 29 - 29) = 9.58532 eV 1 --> A'' + e( 30 - 30) = 9.63523 eV 1 --> A' + e( 31 - 31) = 10.07835 eV 1 --> A' + e( 32 - 32) = 11.72099 eV 1 --> A'' + e( 33 - 33) = 18.95976 eV 1 --> A' + e( 34 - 34) = 19.05291 eV 1 --> A' + e( 35 - 35) = 20.09800 eV 1 --> A' + e( 36 - 36) = 21.47436 eV 1 --> A'' + e( 37 - 38) = 21.71606 eV 2 --> A' + e( 37 - 38) = 21.71606 eV 2 --> A'' + e( 39 - 39) = 22.08663 eV 1 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A'' + e( 42 - 43) = 23.00370 eV 2 --> A' + e( 42 - 43) = 23.00370 eV 2 --> A'' + e( 44 - 44) = 23.34258 eV 1 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A'' + e( 47 - 47) = 24.23402 eV 1 --> A' + e( 48 - 48) = 24.31813 eV 1 --> A'' + e( 49 - 49) = 24.40590 eV 1 --> A' + e( 50 - 50) = 24.73803 eV 1 --> A' + e( 51 - 51) = 24.77840 eV 1 --> A'' + e( 52 - 52) = 24.91668 eV 1 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A'' + e( 55 - 55) = 25.75181 eV 1 --> A'' + e( 56 - 57) = 26.70815 eV 2 --> A' + e( 56 - 57) = 26.70815 eV 2 --> A'' + e( 58 - 58) = 27.08477 eV 1 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A'' + e( 61 - 62) = 27.21187 eV 2 --> A' + e( 61 - 62) = 27.21187 eV 2 --> A'' + e( 63 - 63) = 27.59299 eV 1 --> A' + e( 64 - 64) = 28.15599 eV 1 --> A' + e( 65 - 65) = 30.22662 eV 1 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A'' + e( 68 - 68) = 33.58333 eV 1 --> A'' + e( 69 - 70) = 33.76752 eV 2 --> A' + e( 69 - 70) = 33.76752 eV 2 --> A'' + e( 71 - 71) = 34.01284 eV 1 --> A' + e( 72 - 72) = 34.20358 eV 1 --> A' + e( 73 - 73) = 34.50731 eV 1 --> A' + e( 74 - 74) = 35.16510 eV 1 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A'' + e( 77 - 77) = 35.34242 eV 1 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A'' + e( 80 - 80) = 36.54550 eV 1 --> A'' + e( 81 - 81) = 37.10533 eV 1 --> A' + e( 82 - 82) = 38.34131 eV 1 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A'' + e( 85 - 85) = 40.84157 eV 1 --> A'' + e( 86 - 87) = 41.33511 eV 2 --> A' + e( 86 - 87) = 41.33511 eV 2 --> A'' + e( 88 - 88) = 41.35378 eV 1 --> A'' + e( 89 - 89) = 42.81766 eV 1 --> A' + e( 90 - 90) = 43.34238 eV 1 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A'' + e( 93 - 93) = 45.59606 eV 1 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A'' + e( 96 - 96) = 46.68800 eV 1 --> A' + e( 97 - 97) = 46.97775 eV 1 --> A' + e( 98 - 98) = 49.55977 eV 1 --> A'' + e( 99 -100) = 49.90786 eV 2 --> A' + e( 99 -100) = 49.90786 eV 2 --> A'' + e(101 -101) = 49.99298 eV 1 --> A'' + e(102 -102) = 52.63546 eV 1 --> A' + e(103 -103) = 52.73390 eV 1 --> A' + e(104 -104) = 52.84614 eV 1 --> A'' + e(105 -105) = 53.12021 eV 1 --> A' + e(106 -106) = 53.41760 eV 1 --> A'' + e(107 -108) = 53.86538 eV 2 --> A' + e(107 -108) = 53.86538 eV 2 --> A'' + e(109 -109) = 53.87043 eV 1 --> A' + e(110 -111) = 54.08546 eV 2 --> A' + e(110 -111) = 54.08546 eV 2 --> A'' + e(112 -112) = 54.11219 eV 1 --> A'' + e(113 -114) = 54.82493 eV 2 --> A' + e(113 -114) = 54.82493 eV 2 --> A'' + e(115 -115) = 55.40042 eV 1 --> A' + e(116 -117) = 55.41984 eV 2 --> A' + e(116 -117) = 55.41984 eV 2 --> A'' + e(118 -118) = 55.56185 eV 1 --> A' + e(119 -119) = 56.33564 eV 1 --> A' + e(120 -120) = 57.66056 eV 1 --> A'' + e(121 -122) = 57.76059 eV 2 --> A' + e(121 -122) = 57.76059 eV 2 --> A'' + e(123 -123) = 58.07717 eV 1 --> A'' + e(124 -125) = 58.10144 eV 2 --> A' + e(124 -125) = 58.10144 eV 2 --> A'' + e(126 -126) = 58.43898 eV 1 --> A' + e(127 -127) = 58.48134 eV 1 --> A' + e(128 -128) = 58.50314 eV 1 --> A' + e(129 -129) = 59.15343 eV 1 --> A' + e(130 -131) = 60.58382 eV 2 --> A' + e(130 -131) = 60.58382 eV 2 --> A'' + e(132 -132) = 61.64288 eV 1 --> A' + e(133 -134) = 63.09736 eV 2 --> A' + e(133 -134) = 63.09736 eV 2 --> A'' + e(135 -136) = 63.49117 eV 2 --> A' + e(135 -136) = 63.49117 eV 2 --> A'' + e(137 -137) = 63.82225 eV 1 --> A'' + e(138 -138) = 64.00160 eV 1 --> A' + e(139 -140) = 65.39683 eV 2 --> A' + e(139 -140) = 65.39683 eV 2 --> A'' + e(141 -141) = 65.43277 eV 1 --> A' + e(142 -142) = 66.90264 eV 1 --> A' + e(143 -144) = 67.41753 eV 2 --> A' + e(143 -144) = 67.41753 eV 2 --> A'' + e(145 -147) = 67.45395 eV 3 --> A' + e(145 -147) = 67.45395 eV 3 --> 2 A'' + e(148 -148) = 68.16232 eV 1 --> A'' + e(149 -149) = 68.40145 eV 1 --> A'' + e(150 -151) = 68.42161 eV 2 --> A' + e(150 -151) = 68.42161 eV 2 --> A'' + e(152 -153) = 69.20199 eV 2 --> A' + e(152 -153) = 69.20199 eV 2 --> A'' + e(154 -154) = 70.95278 eV 1 --> A' + e(155 -156) = 70.99183 eV 2 --> A' + e(155 -156) = 70.99183 eV 2 --> A'' + e(157 -157) = 71.02425 eV 1 --> A'' + e(158 -159) = 71.65797 eV 2 --> A' + e(158 -159) = 71.65797 eV 2 --> A'' + e(160 -160) = 71.74278 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12917, 0.49167, 0.12917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.61005 eV 1 --> A' + e( 2 - 2) = -5.60641 eV 1 --> A' + e( 3 - 3) = -5.45678 eV 1 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A'' + e( 6 - 6) = -1.33800 eV 1 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A'' + e( 9 - 10) = 1.89780 eV 2 --> A' + e( 9 - 10) = 1.89780 eV 2 --> A'' + e( 11 - 11) = 2.85200 eV 1 --> A' + e( 12 - 12) = 4.25634 eV 1 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A'' + e( 15 - 16) = 5.02030 eV 2 --> A' + e( 15 - 16) = 5.02030 eV 2 --> A'' + e( 17 - 18) = 5.96081 eV 2 --> A' + e( 17 - 18) = 5.96081 eV 2 --> A'' + e( 19 - 20) = 6.86868 eV 2 --> A' + e( 19 - 20) = 6.86868 eV 2 --> A'' + e( 21 - 21) = 6.88535 eV 1 --> A' + e( 22 - 22) = 6.93648 eV 1 --> A' + e( 23 - 23) = 7.04395 eV 1 --> A' + e( 24 - 24) = 7.90502 eV 1 --> A' + e( 25 - 25) = 9.04412 eV 1 --> A'' + e( 26 - 27) = 9.17181 eV 2 --> A' + e( 26 - 27) = 9.17181 eV 2 --> A'' + e( 28 - 28) = 9.37330 eV 1 --> A'' + e( 29 - 29) = 9.50667 eV 1 --> A'' + e( 30 - 30) = 9.73353 eV 1 --> A' + e( 31 - 31) = 9.95497 eV 1 --> A' + e( 32 - 32) = 11.68386 eV 1 --> A'' + e( 33 - 33) = 18.92790 eV 1 --> A' + e( 34 - 34) = 18.97398 eV 1 --> A' + e( 35 - 35) = 20.13583 eV 1 --> A' + e( 36 - 36) = 21.52877 eV 1 --> A'' + e( 37 - 38) = 21.79891 eV 2 --> A' + e( 37 - 38) = 21.79891 eV 2 --> A'' + e( 39 - 39) = 22.08297 eV 1 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A'' + e( 42 - 43) = 22.91962 eV 2 --> A' + e( 42 - 43) = 22.91962 eV 2 --> A'' + e( 44 - 44) = 23.42071 eV 1 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A'' + e( 47 - 47) = 24.37697 eV 1 --> A' + e( 48 - 48) = 24.45470 eV 1 --> A' + e( 49 - 49) = 24.46097 eV 1 --> A'' + e( 50 - 50) = 24.66046 eV 1 --> A' + e( 51 - 51) = 24.69309 eV 1 --> A'' + e( 52 - 52) = 24.74207 eV 1 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A'' + e( 55 - 55) = 25.68280 eV 1 --> A'' + e( 56 - 57) = 26.76777 eV 2 --> A' + e( 56 - 57) = 26.76777 eV 2 --> A'' + e( 58 - 59) = 27.06125 eV 2 --> A' + e( 58 - 59) = 27.06125 eV 2 --> A'' + e( 60 - 60) = 27.07432 eV 1 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A'' + e( 63 - 63) = 27.63407 eV 1 --> A' + e( 64 - 64) = 28.13257 eV 1 --> A' + e( 65 - 65) = 30.22867 eV 1 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A'' + e( 68 - 68) = 33.57392 eV 1 --> A'' + e( 69 - 70) = 33.72993 eV 2 --> A' + e( 69 - 70) = 33.72993 eV 2 --> A'' + e( 71 - 71) = 34.02791 eV 1 --> A' + e( 72 - 72) = 34.12485 eV 1 --> A' + e( 73 - 73) = 34.50181 eV 1 --> A' + e( 74 - 74) = 35.22884 eV 1 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A'' + e( 77 - 77) = 35.31934 eV 1 --> A' + e( 78 - 78) = 36.44820 eV 1 --> A'' + e( 79 - 80) = 36.50083 eV 2 --> A' + e( 79 - 80) = 36.50083 eV 2 --> A'' + e( 81 - 81) = 37.13864 eV 1 --> A' + e( 82 - 82) = 38.35331 eV 1 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A'' + e( 85 - 85) = 41.03692 eV 1 --> A'' + e( 86 - 86) = 41.29199 eV 1 --> A'' + e( 87 - 88) = 41.40390 eV 2 --> A' + e( 87 - 88) = 41.40390 eV 2 --> A'' + e( 89 - 89) = 43.05315 eV 1 --> A' + e( 90 - 90) = 43.31756 eV 1 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A'' + e( 93 - 93) = 45.93918 eV 1 --> A' + e( 94 - 94) = 46.49171 eV 1 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A'' + e( 97 - 97) = 46.98320 eV 1 --> A' + e( 98 - 98) = 49.50334 eV 1 --> A'' + e( 99 - 99) = 49.72452 eV 1 --> A'' + e(100 -101) = 49.83194 eV 2 --> A' + e(100 -101) = 49.83194 eV 2 --> A'' + e(102 -102) = 52.51278 eV 1 --> A' + e(103 -103) = 52.69432 eV 1 --> A' + e(104 -104) = 52.89949 eV 1 --> A' + e(105 -105) = 53.05247 eV 1 --> A'' + e(106 -106) = 53.34089 eV 1 --> A'' + e(107 -107) = 53.82407 eV 1 --> A' + e(108 -109) = 53.91838 eV 2 --> A' + e(108 -109) = 53.91838 eV 2 --> A'' + e(110 -110) = 54.18000 eV 1 --> A'' + e(111 -112) = 54.22330 eV 2 --> A' + e(111 -112) = 54.22330 eV 2 --> A'' + e(113 -114) = 54.76064 eV 2 --> A' + e(113 -114) = 54.76064 eV 2 --> A'' + e(115 -115) = 55.34621 eV 1 --> A' + e(116 -116) = 55.44456 eV 1 --> A' + e(117 -118) = 55.51295 eV 2 --> A' + e(117 -118) = 55.51295 eV 2 --> A'' + e(119 -119) = 56.28751 eV 1 --> A' + e(120 -120) = 57.62554 eV 1 --> A'' + e(121 -122) = 57.69247 eV 2 --> A' + e(121 -122) = 57.69247 eV 2 --> A'' + e(123 -124) = 58.17932 eV 2 --> A' + e(123 -124) = 58.17932 eV 2 --> A'' + e(125 -125) = 58.29993 eV 1 --> A'' + e(126 -126) = 58.50205 eV 1 --> A' + e(127 -127) = 58.54100 eV 1 --> A' + e(128 -128) = 58.55163 eV 1 --> A' + e(129 -129) = 58.87831 eV 1 --> A' + e(130 -131) = 60.48475 eV 2 --> A' + e(130 -131) = 60.48475 eV 2 --> A'' + e(132 -132) = 61.86252 eV 1 --> A' + e(133 -134) = 63.02708 eV 2 --> A' + e(133 -134) = 63.02708 eV 2 --> A'' + e(135 -136) = 63.55279 eV 2 --> A' + e(135 -136) = 63.55279 eV 2 --> A'' + e(137 -137) = 63.89303 eV 1 --> A'' + e(138 -138) = 64.32957 eV 1 --> A' + e(139 -139) = 65.04795 eV 1 --> A' + e(140 -141) = 65.26445 eV 2 --> A' + e(140 -141) = 65.26445 eV 2 --> A'' + e(142 -142) = 66.99402 eV 1 --> A' + e(143 -144) = 67.49429 eV 2 --> A' + e(143 -144) = 67.49429 eV 2 --> A'' + e(145 -146) = 67.58471 eV 2 --> A' + e(145 -146) = 67.58471 eV 2 --> A'' + e(147 -147) = 67.61603 eV 1 --> A'' + e(148 -148) = 68.09575 eV 1 --> A'' + e(149 -149) = 68.31562 eV 1 --> A'' + e(150 -151) = 68.38274 eV 2 --> A' + e(150 -151) = 68.38274 eV 2 --> A'' + e(152 -153) = 69.11973 eV 2 --> A' + e(152 -153) = 69.11973 eV 2 --> A'' + e(154 -154) = 70.89609 eV 1 --> A' + e(155 -155) = 70.90716 eV 1 --> A'' + e(156 -157) = 70.94481 eV 2 --> A' + e(156 -157) = 70.94481 eV 2 --> A'' + e(158 -159) = 71.68871 eV 2 --> A' + e(158 -159) = 71.68871 eV 2 --> A'' + e(160 -160) = 71.74766 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.12500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12917, 0.50000, 0.12083 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55482 eV 1 --> A + e( 2 - 3) = -5.55071 eV 2 --> 2 A + e( 4 - 4) = -3.44048 eV 1 --> A + e( 5 - 5) = -3.29982 eV 1 --> A + e( 6 - 6) = -1.41252 eV 1 --> A + e( 7 - 8) = -0.10732 eV 2 --> 2 A + e( 9 - 10) = 1.91908 eV 2 --> 2 A + e( 11 - 11) = 2.91288 eV 1 --> A + e( 12 - 12) = 4.28009 eV 1 --> A + e( 13 - 13) = 4.63465 eV 1 --> A + e( 14 - 14) = 4.76546 eV 1 --> A + e( 15 - 16) = 4.97051 eV 2 --> 2 A + e( 17 - 17) = 5.88115 eV 1 --> A + e( 18 - 18) = 5.99790 eV 1 --> A + e( 19 - 20) = 6.80423 eV 2 --> 2 A + e( 21 - 21) = 6.86958 eV 1 --> A + e( 22 - 23) = 7.05098 eV 2 --> 2 A + e( 24 - 24) = 7.81784 eV 1 --> A + e( 25 - 25) = 9.08243 eV 1 --> A + e( 26 - 26) = 9.19004 eV 1 --> A + e( 27 - 27) = 9.27934 eV 1 --> A + e( 28 - 29) = 9.42245 eV 2 --> 2 A + e( 30 - 31) = 9.83533 eV 2 --> 2 A + e( 32 - 32) = 11.64393 eV 1 --> A + e( 33 - 34) = 18.89763 eV 2 --> 2 A + e( 35 - 35) = 20.17701 eV 1 --> A + e( 36 - 36) = 21.58029 eV 1 --> A + e( 37 - 37) = 21.80368 eV 1 --> A + e( 38 - 38) = 21.94578 eV 1 --> A + e( 39 - 39) = 22.07966 eV 1 --> A + e( 40 - 41) = 22.62573 eV 2 --> 2 A + e( 42 - 42) = 22.80635 eV 1 --> A + e( 43 - 43) = 22.87087 eV 1 --> A + e( 44 - 44) = 23.49808 eV 1 --> A + e( 45 - 46) = 23.80397 eV 2 --> 2 A + e( 47 - 48) = 24.47332 eV 2 --> 2 A + e( 49 - 50) = 24.58392 eV 2 --> 2 A + e( 51 - 52) = 24.63532 eV 2 --> 2 A + e( 53 - 53) = 25.47255 eV 1 --> A + e( 54 - 54) = 25.52276 eV 1 --> A + e( 55 - 55) = 25.60776 eV 1 --> A + e( 56 - 57) = 26.77310 eV 2 --> 2 A + e( 58 - 59) = 26.95870 eV 2 --> 2 A + e( 60 - 60) = 27.00067 eV 1 --> A + e( 61 - 61) = 27.06662 eV 1 --> A + e( 62 - 62) = 27.13168 eV 1 --> A + e( 63 - 63) = 27.65864 eV 1 --> A + e( 64 - 64) = 28.09990 eV 1 --> A + e( 65 - 65) = 30.25690 eV 1 --> A + e( 66 - 67) = 32.30579 eV 2 --> 2 A + e( 68 - 68) = 33.57221 eV 1 --> A + e( 69 - 69) = 33.61314 eV 1 --> A + e( 70 - 70) = 33.76832 eV 1 --> A + e( 71 - 72) = 34.04586 eV 2 --> 2 A + e( 73 - 73) = 34.49398 eV 1 --> A + e( 74 - 74) = 35.21479 eV 1 --> A + e( 75 - 76) = 35.29298 eV 2 --> 2 A + e( 77 - 77) = 35.29486 eV 1 --> A + e( 78 - 78) = 36.35820 eV 1 --> A + e( 79 - 80) = 36.45931 eV 2 --> 2 A + e( 81 - 81) = 37.17625 eV 1 --> A + e( 82 - 82) = 38.36506 eV 1 --> A + e( 83 - 83) = 39.53376 eV 1 --> A + e( 84 - 84) = 39.55871 eV 1 --> A + e( 85 - 86) = 41.22590 eV 2 --> 2 A + e( 87 - 88) = 41.47128 eV 2 --> 2 A + e( 89 - 90) = 43.30128 eV 2 --> 2 A + e( 91 - 92) = 45.11858 eV 2 --> 2 A + e( 93 - 93) = 46.22952 eV 1 --> A + e( 94 - 94) = 46.35290 eV 1 --> A + e( 95 - 95) = 46.68563 eV 1 --> A + e( 96 - 96) = 46.73536 eV 1 --> A + e( 97 - 97) = 46.96832 eV 1 --> A + e( 98 - 99) = 49.44343 eV 2 --> 2 A + e(100 -100) = 49.68253 eV 1 --> A + e(101 -101) = 49.89180 eV 1 --> A + e(102 -102) = 52.40914 eV 1 --> A + e(103 -104) = 52.66235 eV 2 --> 2 A + e(105 -106) = 53.26809 eV 2 --> 2 A + e(107 -107) = 53.77579 eV 1 --> A + e(108 -109) = 53.96754 eV 2 --> 2 A + e(110 -110) = 54.21578 eV 1 --> A + e(111 -111) = 54.23587 eV 1 --> A + e(112 -112) = 54.35237 eV 1 --> A + e(113 -113) = 54.74072 eV 1 --> A + e(114 -114) = 54.81913 eV 1 --> A + e(115 -116) = 55.32617 eV 2 --> 2 A + e(117 -118) = 55.60010 eV 2 --> 2 A + e(119 -119) = 56.24431 eV 1 --> A + e(120 -120) = 57.57535 eV 1 --> A + e(121 -121) = 57.60726 eV 1 --> A + e(122 -122) = 57.62833 eV 1 --> A + e(123 -124) = 58.26331 eV 2 --> 2 A + e(125 -125) = 58.52568 eV 1 --> A + e(126 -126) = 58.53416 eV 1 --> A + e(127 -128) = 58.60040 eV 2 --> 2 A + e(129 -129) = 58.63179 eV 1 --> A + e(130 -131) = 60.38144 eV 2 --> 2 A + e(132 -132) = 62.09147 eV 1 --> A + e(133 -134) = 62.95654 eV 2 --> 2 A + e(135 -135) = 63.38806 eV 1 --> A + e(136 -136) = 63.84345 eV 1 --> A + e(137 -137) = 63.97742 eV 1 --> A + e(138 -139) = 64.65900 eV 2 --> 2 A + e(140 -141) = 65.13563 eV 2 --> 2 A + e(142 -142) = 67.09130 eV 1 --> A + e(143 -144) = 67.52047 eV 2 --> 2 A + e(145 -145) = 67.69928 eV 1 --> A + e(146 -146) = 67.73050 eV 1 --> A + e(147 -148) = 67.78502 eV 2 --> 2 A + e(149 -150) = 68.39156 eV 2 --> 2 A + e(151 -151) = 68.45196 eV 1 --> A + e(152 -152) = 69.02817 eV 1 --> A + e(153 -153) = 69.03831 eV 1 --> A + e(154 -154) = 70.79529 eV 1 --> A + e(155 -155) = 70.84068 eV 1 --> A + e(156 -156) = 70.85830 eV 1 --> A + e(157 -157) = 70.90754 eV 1 --> A + e(158 -159) = 71.62353 eV 2 --> 2 A + e(160 -160) = 71.65606 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.50000, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55388 eV 1 --> A + e( 2 - 3) = -5.54978 eV 2 --> 2 A + e( 4 - 4) = -3.51034 eV 1 --> A + e( 5 - 5) = -3.22878 eV 1 --> A + e( 6 - 6) = -1.41164 eV 1 --> A + e( 7 - 8) = -0.11334 eV 2 --> 2 A + e( 9 - 10) = 1.92591 eV 2 --> 2 A + e( 11 - 11) = 2.91314 eV 1 --> A + e( 12 - 12) = 4.28086 eV 1 --> A + e( 13 - 13) = 4.56991 eV 1 --> A + e( 14 - 14) = 4.83166 eV 1 --> A + e( 15 - 16) = 4.96623 eV 2 --> 2 A + e( 17 - 17) = 5.82363 eV 1 --> A + e( 18 - 18) = 6.05704 eV 1 --> A + e( 19 - 20) = 6.80990 eV 2 --> 2 A + e( 21 - 21) = 6.86964 eV 1 --> A + e( 22 - 23) = 7.05118 eV 2 --> 2 A + e( 24 - 24) = 7.81808 eV 1 --> A + e( 25 - 25) = 9.07768 eV 1 --> A + e( 26 - 26) = 9.14495 eV 1 --> A + e( 27 - 27) = 9.32421 eV 1 --> A + e( 28 - 29) = 9.40454 eV 2 --> 2 A + e( 30 - 31) = 9.84890 eV 2 --> 2 A + e( 32 - 32) = 11.63945 eV 1 --> A + e( 33 - 34) = 18.90216 eV 2 --> 2 A + e( 35 - 35) = 20.18335 eV 1 --> A + e( 36 - 36) = 21.57027 eV 1 --> A + e( 37 - 37) = 21.73297 eV 1 --> A + e( 38 - 38) = 22.01805 eV 1 --> A + e( 39 - 39) = 22.08508 eV 1 --> A + e( 40 - 41) = 22.62004 eV 2 --> 2 A + e( 42 - 42) = 22.77341 eV 1 --> A + e( 43 - 43) = 22.90282 eV 1 --> A + e( 44 - 44) = 23.50783 eV 1 --> A + e( 45 - 46) = 23.80906 eV 2 --> 2 A + e( 47 - 48) = 24.46992 eV 2 --> 2 A + e( 49 - 50) = 24.56157 eV 2 --> 2 A + e( 51 - 52) = 24.66085 eV 2 --> 2 A + e( 53 - 53) = 25.44851 eV 1 --> A + e( 54 - 54) = 25.54890 eV 1 --> A + e( 55 - 55) = 25.60114 eV 1 --> A + e( 56 - 57) = 26.75385 eV 2 --> 2 A + e( 58 - 58) = 26.93395 eV 1 --> A + e( 59 - 60) = 26.98025 eV 2 --> 2 A + e( 61 - 61) = 27.05817 eV 1 --> A + e( 62 - 62) = 27.19669 eV 1 --> A + e( 63 - 63) = 27.66046 eV 1 --> A + e( 64 - 64) = 28.09319 eV 1 --> A + e( 65 - 65) = 30.26241 eV 1 --> A + e( 66 - 67) = 32.30242 eV 2 --> 2 A + e( 68 - 68) = 33.53218 eV 1 --> A + e( 69 - 69) = 33.57599 eV 1 --> A + e( 70 - 70) = 33.84362 eV 1 --> A + e( 71 - 72) = 34.04621 eV 2 --> 2 A + e( 73 - 73) = 34.49577 eV 1 --> A + e( 74 - 74) = 35.17522 eV 1 --> A + e( 75 - 76) = 35.29199 eV 2 --> 2 A + e( 77 - 77) = 35.33481 eV 1 --> A + e( 78 - 78) = 36.35914 eV 1 --> A + e( 79 - 80) = 36.45905 eV 2 --> 2 A + e( 81 - 81) = 37.18342 eV 1 --> A + e( 82 - 82) = 38.37093 eV 1 --> A + e( 83 - 83) = 39.52082 eV 1 --> A + e( 84 - 84) = 39.57114 eV 1 --> A + e( 85 - 86) = 41.20598 eV 2 --> 2 A + e( 87 - 88) = 41.46221 eV 2 --> 2 A + e( 89 - 90) = 43.32595 eV 2 --> 2 A + e( 91 - 92) = 45.12778 eV 2 --> 2 A + e( 93 - 93) = 46.23118 eV 1 --> A + e( 94 - 94) = 46.35412 eV 1 --> A + e( 95 - 95) = 46.66161 eV 1 --> A + e( 96 - 96) = 46.76061 eV 1 --> A + e( 97 - 97) = 46.96590 eV 1 --> A + e( 98 - 99) = 49.42420 eV 2 --> 2 A + e(100 -100) = 49.57734 eV 1 --> A + e(101 -101) = 49.99558 eV 1 --> A + e(102 -102) = 52.40951 eV 1 --> A + e(103 -104) = 52.68371 eV 2 --> 2 A + e(105 -106) = 53.26917 eV 2 --> 2 A + e(107 -107) = 53.77394 eV 1 --> A + e(108 -109) = 53.96237 eV 2 --> 2 A + e(110 -110) = 54.14590 eV 1 --> A + e(111 -111) = 54.23914 eV 1 --> A + e(112 -112) = 54.41768 eV 1 --> A + e(113 -113) = 54.70673 eV 1 --> A + e(114 -114) = 54.86381 eV 1 --> A + e(115 -116) = 55.32506 eV 2 --> 2 A + e(117 -118) = 55.59582 eV 2 --> 2 A + e(119 -119) = 56.23931 eV 1 --> A + e(120 -120) = 57.57773 eV 1 --> A + e(121 -121) = 57.59990 eV 1 --> A + e(122 -122) = 57.64654 eV 1 --> A + e(123 -124) = 58.25976 eV 2 --> 2 A + e(125 -125) = 58.51188 eV 1 --> A + e(126 -126) = 58.53677 eV 1 --> A + e(127 -128) = 58.59940 eV 2 --> 2 A + e(129 -129) = 58.62578 eV 1 --> A + e(130 -131) = 60.37296 eV 2 --> 2 A + e(132 -132) = 62.10818 eV 1 --> A + e(133 -134) = 62.97413 eV 2 --> 2 A + e(135 -135) = 63.15678 eV 1 --> A + e(136 -136) = 63.98741 eV 1 --> A + e(137 -137) = 64.06588 eV 1 --> A + e(138 -139) = 64.66033 eV 2 --> 2 A + e(140 -141) = 65.14259 eV 2 --> 2 A + e(142 -142) = 67.08574 eV 1 --> A + e(143 -144) = 67.51473 eV 2 --> 2 A + e(145 -145) = 67.68355 eV 1 --> A + e(146 -146) = 67.74617 eV 1 --> A + e(147 -148) = 67.78822 eV 2 --> 2 A + e(149 -150) = 68.39227 eV 2 --> 2 A + e(151 -151) = 68.44777 eV 1 --> A + e(152 -152) = 69.01295 eV 1 --> A + e(153 -153) = 69.03536 eV 1 --> A + e(154 -154) = 70.80256 eV 1 --> A + e(155 -155) = 70.82631 eV 1 --> A + e(156 -156) = 70.83318 eV 1 --> A + e(157 -157) = 70.92813 eV 1 --> A + e(158 -158) = 71.45977 eV 1 --> A + e(159 -160) = 71.62245 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13750, 0.50000, 0.11250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55231 eV 1 --> A + e( 2 - 3) = -5.54824 eV 2 --> 2 A + e( 4 - 4) = -3.57978 eV 1 --> A + e( 5 - 5) = -3.15736 eV 1 --> A + e( 6 - 6) = -1.41016 eV 1 --> A + e( 7 - 8) = -0.12322 eV 2 --> 2 A + e( 9 - 10) = 1.93725 eV 2 --> 2 A + e( 11 - 11) = 2.91358 eV 1 --> A + e( 12 - 12) = 4.28213 eV 1 --> A + e( 13 - 13) = 4.50568 eV 1 --> A + e( 14 - 14) = 4.89838 eV 1 --> A + e( 15 - 16) = 4.95982 eV 2 --> 2 A + e( 17 - 17) = 5.76690 eV 1 --> A + e( 18 - 18) = 6.11690 eV 1 --> A + e( 19 - 20) = 6.81971 eV 2 --> 2 A + e( 21 - 21) = 6.86974 eV 1 --> A + e( 22 - 23) = 7.05151 eV 2 --> 2 A + e( 24 - 24) = 7.81848 eV 1 --> A + e( 25 - 25) = 9.06978 eV 1 --> A + e( 26 - 26) = 9.10040 eV 1 --> A + e( 27 - 27) = 9.37058 eV 1 --> A + e( 28 - 29) = 9.37645 eV 2 --> 2 A + e( 30 - 31) = 9.86887 eV 2 --> 2 A + e( 32 - 32) = 11.63198 eV 1 --> A + e( 33 - 34) = 18.90955 eV 2 --> 2 A + e( 35 - 35) = 20.19390 eV 1 --> A + e( 36 - 36) = 21.55380 eV 1 --> A + e( 37 - 37) = 21.66287 eV 1 --> A + e( 38 - 38) = 22.09185 eV 1 --> A + e( 39 - 39) = 22.09411 eV 1 --> A + e( 40 - 41) = 22.61100 eV 2 --> 2 A + e( 42 - 42) = 22.74043 eV 1 --> A + e( 43 - 43) = 22.93476 eV 1 --> A + e( 44 - 44) = 23.52386 eV 1 --> A + e( 45 - 46) = 23.81787 eV 2 --> 2 A + e( 47 - 48) = 24.46159 eV 2 --> 2 A + e( 49 - 50) = 24.54410 eV 2 --> 2 A + e( 51 - 52) = 24.68614 eV 2 --> 2 A + e( 53 - 53) = 25.42526 eV 1 --> A + e( 54 - 54) = 25.57602 eV 1 --> A + e( 55 - 55) = 25.59016 eV 1 --> A + e( 56 - 57) = 26.72868 eV 2 --> 2 A + e( 58 - 58) = 26.86740 eV 1 --> A + e( 59 - 60) = 27.00995 eV 2 --> 2 A + e( 61 - 61) = 27.04414 eV 1 --> A + e( 62 - 62) = 27.26152 eV 1 --> A + e( 63 - 63) = 27.66347 eV 1 --> A + e( 64 - 64) = 28.08203 eV 1 --> A + e( 65 - 65) = 30.27158 eV 1 --> A + e( 66 - 67) = 32.29729 eV 2 --> 2 A + e( 68 - 68) = 33.44980 eV 1 --> A + e( 69 - 69) = 33.58222 eV 1 --> A + e( 70 - 70) = 33.91685 eV 1 --> A + e( 71 - 72) = 34.04680 eV 2 --> 2 A + e( 73 - 73) = 34.49876 eV 1 --> A + e( 74 - 74) = 35.13584 eV 1 --> A + e( 75 - 76) = 35.29031 eV 2 --> 2 A + e( 77 - 77) = 35.37513 eV 1 --> A + e( 78 - 78) = 36.36067 eV 1 --> A + e( 79 - 80) = 36.45877 eV 2 --> 2 A + e( 81 - 81) = 37.19536 eV 1 --> A + e( 82 - 82) = 38.38070 eV 1 --> A + e( 83 - 83) = 39.50783 eV 1 --> A + e( 84 - 84) = 39.58424 eV 1 --> A + e( 85 - 86) = 41.17369 eV 2 --> 2 A + e( 87 - 88) = 41.44751 eV 2 --> 2 A + e( 89 - 90) = 43.36601 eV 2 --> 2 A + e( 91 - 92) = 45.14299 eV 2 --> 2 A + e( 93 - 93) = 46.23393 eV 1 --> A + e( 94 - 94) = 46.35616 eV 1 --> A + e( 95 - 95) = 46.63857 eV 1 --> A + e( 96 - 96) = 46.78607 eV 1 --> A + e( 97 - 97) = 46.96187 eV 1 --> A + e( 98 - 99) = 49.39230 eV 2 --> 2 A + e(100 -100) = 49.47183 eV 1 --> A + e(101 -101) = 50.09885 eV 1 --> A + e(102 -102) = 52.41014 eV 1 --> A + e(103 -104) = 52.71867 eV 2 --> 2 A + e(105 -106) = 53.27054 eV 2 --> 2 A + e(107 -107) = 53.77086 eV 1 --> A + e(108 -109) = 53.95379 eV 2 --> 2 A + e(110 -110) = 54.07530 eV 1 --> A + e(111 -111) = 54.24460 eV 1 --> A + e(112 -112) = 54.48096 eV 1 --> A + e(113 -113) = 54.67621 eV 1 --> A + e(114 -114) = 54.91282 eV 1 --> A + e(115 -116) = 55.32317 eV 2 --> 2 A + e(117 -118) = 55.58911 eV 2 --> 2 A + e(119 -119) = 56.23100 eV 1 --> A + e(120 -120) = 57.58170 eV 1 --> A + e(121 -121) = 57.59583 eV 1 --> A + e(122 -122) = 57.66920 eV 1 --> A + e(123 -124) = 58.25388 eV 2 --> 2 A + e(125 -125) = 58.48916 eV 1 --> A + e(126 -126) = 58.54111 eV 1 --> A + e(127 -128) = 58.59721 eV 2 --> 2 A + e(129 -129) = 58.61582 eV 1 --> A + e(130 -131) = 60.35941 eV 2 --> 2 A + e(132 -132) = 62.13575 eV 1 --> A + e(133 -133) = 62.92482 eV 1 --> A + e(134 -135) = 63.00398 eV 2 --> 2 A + e(136 -136) = 64.00399 eV 1 --> A + e(137 -137) = 64.28523 eV 1 --> A + e(138 -139) = 64.66240 eV 2 --> 2 A + e(140 -141) = 65.15505 eV 2 --> 2 A + e(142 -142) = 67.07647 eV 1 --> A + e(143 -144) = 67.50522 eV 2 --> 2 A + e(145 -145) = 67.66748 eV 1 --> A + e(146 -146) = 67.76232 eV 1 --> A + e(147 -148) = 67.79334 eV 2 --> 2 A + e(149 -150) = 68.39513 eV 2 --> 2 A + e(151 -151) = 68.44080 eV 1 --> A + e(152 -152) = 68.98955 eV 1 --> A + e(153 -153) = 69.02960 eV 1 --> A + e(154 -154) = 70.78824 eV 1 --> A + e(155 -155) = 70.81468 eV 1 --> A + e(156 -156) = 70.82068 eV 1 --> A + e(157 -157) = 70.94863 eV 1 --> A + e(158 -158) = 71.26772 eV 1 --> A + e(159 -160) = 71.62088 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.50000, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.55011 eV 1 --> A + e( 2 - 3) = -5.54600 eV 2 --> 2 A + e( 4 - 4) = -3.64880 eV 1 --> A + e( 5 - 5) = -3.08559 eV 1 --> A + e( 6 - 6) = -1.40809 eV 1 --> A + e( 7 - 8) = -0.13695 eV 2 --> 2 A + e( 9 - 10) = 1.95284 eV 2 --> 2 A + e( 11 - 11) = 2.91418 eV 1 --> A + e( 12 - 12) = 4.28392 eV 1 --> A + e( 13 - 13) = 4.44191 eV 1 --> A + e( 14 - 15) = 4.95011 eV 2 --> 2 A + e( 16 - 16) = 4.96553 eV 1 --> A + e( 17 - 17) = 5.71052 eV 1 --> A + e( 18 - 18) = 6.17707 eV 1 --> A + e( 19 - 20) = 6.83269 eV 2 --> 2 A + e( 21 - 21) = 6.86987 eV 1 --> A + e( 22 - 23) = 7.05191 eV 2 --> 2 A + e( 24 - 24) = 7.81905 eV 1 --> A + e( 25 - 25) = 9.05523 eV 1 --> A + e( 26 - 26) = 9.05874 eV 1 --> A + e( 27 - 28) = 9.34121 eV 2 --> 2 A + e( 29 - 29) = 9.41526 eV 1 --> A + e( 30 - 31) = 9.89395 eV 2 --> 2 A + e( 32 - 32) = 11.62155 eV 1 --> A + e( 33 - 34) = 18.92005 eV 2 --> 2 A + e( 35 - 35) = 20.20864 eV 1 --> A + e( 36 - 36) = 21.53120 eV 1 --> A + e( 37 - 37) = 21.59327 eV 1 --> A + e( 38 - 38) = 22.10671 eV 1 --> A + e( 39 - 39) = 22.16515 eV 1 --> A + e( 40 - 41) = 22.59813 eV 2 --> 2 A + e( 42 - 42) = 22.70698 eV 1 --> A + e( 43 - 43) = 22.96591 eV 1 --> A + e( 44 - 44) = 23.54584 eV 1 --> A + e( 45 - 46) = 23.82932 eV 2 --> 2 A + e( 47 - 48) = 24.44652 eV 2 --> 2 A + e( 49 - 50) = 24.53368 eV 2 --> 2 A + e( 51 - 52) = 24.71117 eV 2 --> 2 A + e( 53 - 53) = 25.40273 eV 1 --> A + e( 54 - 54) = 25.57491 eV 1 --> A + e( 55 - 55) = 25.60348 eV 1 --> A + e( 56 - 57) = 26.70043 eV 2 --> 2 A + e( 58 - 58) = 26.79987 eV 1 --> A + e( 59 - 59) = 27.02460 eV 1 --> A + e( 60 - 61) = 27.04360 eV 2 --> 2 A + e( 62 - 62) = 27.32499 eV 1 --> A + e( 63 - 63) = 27.66762 eV 1 --> A + e( 64 - 64) = 28.06646 eV 1 --> A + e( 65 - 65) = 30.28437 eV 1 --> A + e( 66 - 67) = 32.28949 eV 2 --> 2 A + e( 68 - 68) = 33.36566 eV 1 --> A + e( 69 - 69) = 33.59085 eV 1 --> A + e( 70 - 70) = 33.98791 eV 1 --> A + e( 71 - 72) = 34.04663 eV 2 --> 2 A + e( 73 - 73) = 34.50293 eV 1 --> A + e( 74 - 74) = 35.09660 eV 1 --> A + e( 75 - 76) = 35.28823 eV 2 --> 2 A + e( 77 - 77) = 35.41525 eV 1 --> A + e( 78 - 78) = 36.36276 eV 1 --> A + e( 79 - 80) = 36.45815 eV 2 --> 2 A + e( 81 - 81) = 37.21208 eV 1 --> A + e( 82 - 82) = 38.39438 eV 1 --> A + e( 83 - 83) = 39.49460 eV 1 --> A + e( 84 - 84) = 39.59637 eV 1 --> A + e( 85 - 86) = 41.13098 eV 2 --> 2 A + e( 87 - 88) = 41.42681 eV 2 --> 2 A + e( 89 - 90) = 43.42021 eV 2 --> 2 A + e( 91 - 92) = 45.16397 eV 2 --> 2 A + e( 93 - 93) = 46.23779 eV 1 --> A + e( 94 - 94) = 46.35902 eV 1 --> A + e( 95 - 95) = 46.61593 eV 1 --> A + e( 96 - 96) = 46.81142 eV 1 --> A + e( 97 - 97) = 46.95624 eV 1 --> A + e( 98 - 99) = 49.34942 eV 2 --> 2 A + e(100 -100) = 49.36607 eV 1 --> A + e(101 -101) = 50.20138 eV 1 --> A + e(102 -102) = 52.41102 eV 1 --> A + e(103 -104) = 52.76666 eV 2 --> 2 A + e(105 -106) = 53.27418 eV 2 --> 2 A + e(107 -107) = 53.76657 eV 1 --> A + e(108 -109) = 53.94155 eV 2 --> 2 A + e(110 -110) = 54.00439 eV 1 --> A + e(111 -111) = 54.25223 eV 1 --> A + e(112 -112) = 54.54151 eV 1 --> A + e(113 -113) = 54.64908 eV 1 --> A + e(114 -114) = 54.96477 eV 1 --> A + e(115 -116) = 55.32101 eV 2 --> 2 A + e(117 -118) = 55.57963 eV 2 --> 2 A + e(119 -119) = 56.21937 eV 1 --> A + e(120 -120) = 57.58724 eV 1 --> A + e(121 -121) = 57.59488 eV 1 --> A + e(122 -122) = 57.69532 eV 1 --> A + e(123 -124) = 58.24559 eV 2 --> 2 A + e(125 -125) = 58.45796 eV 1 --> A + e(126 -126) = 58.54718 eV 1 --> A + e(127 -128) = 58.59490 eV 2 --> 2 A + e(129 -129) = 58.60199 eV 1 --> A + e(130 -131) = 60.34065 eV 2 --> 2 A + e(132 -132) = 62.17374 eV 1 --> A + e(133 -133) = 62.68947 eV 1 --> A + e(134 -135) = 63.04380 eV 2 --> 2 A + e(136 -136) = 64.02708 eV 1 --> A + e(137 -137) = 64.49918 eV 1 --> A + e(138 -139) = 64.66493 eV 2 --> 2 A + e(140 -141) = 65.17118 eV 2 --> 2 A + e(142 -142) = 67.06351 eV 1 --> A + e(143 -144) = 67.49199 eV 2 --> 2 A + e(145 -145) = 67.65049 eV 1 --> A + e(146 -146) = 67.77880 eV 1 --> A + e(147 -148) = 67.80124 eV 2 --> 2 A + e(149 -150) = 68.39701 eV 2 --> 2 A + e(151 -151) = 68.43106 eV 1 --> A + e(152 -152) = 68.95581 eV 1 --> A + e(153 -153) = 69.02148 eV 1 --> A + e(154 -154) = 70.74328 eV 1 --> A + e(155 -155) = 70.80316 eV 1 --> A + e(156 -156) = 70.83160 eV 1 --> A + e(157 -157) = 70.96851 eV 1 --> A + e(158 -158) = 71.07836 eV 1 --> A + e(159 -160) = 71.61793 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14583, 0.50000, 0.10417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54742 eV 1 --> A + e( 2 - 3) = -5.54322 eV 2 --> 2 A + e( 4 - 4) = -3.71739 eV 1 --> A + e( 5 - 5) = -3.01346 eV 1 --> A + e( 6 - 6) = -1.40542 eV 1 --> A + e( 7 - 8) = -0.15428 eV 2 --> 2 A + e( 9 - 10) = 1.97254 eV 2 --> 2 A + e( 11 - 11) = 2.91505 eV 1 --> A + e( 12 - 12) = 4.28655 eV 1 --> A + e( 13 - 13) = 4.37864 eV 1 --> A + e( 14 - 15) = 4.93788 eV 2 --> 2 A + e( 16 - 16) = 5.03316 eV 1 --> A + e( 17 - 17) = 5.65474 eV 1 --> A + e( 18 - 18) = 6.23773 eV 1 --> A + e( 19 - 20) = 6.84915 eV 2 --> 2 A + e( 21 - 21) = 6.87004 eV 1 --> A + e( 22 - 23) = 7.05267 eV 2 --> 2 A + e( 24 - 24) = 7.81974 eV 1 --> A + e( 25 - 25) = 9.01004 eV 1 --> A + e( 26 - 26) = 9.04559 eV 1 --> A + e( 27 - 28) = 9.30033 eV 2 --> 2 A + e( 29 - 29) = 9.45982 eV 1 --> A + e( 30 - 31) = 9.92173 eV 2 --> 2 A + e( 32 - 32) = 11.60784 eV 1 --> A + e( 33 - 34) = 18.93316 eV 2 --> 2 A + e( 35 - 35) = 20.22757 eV 1 --> A + e( 36 - 36) = 21.50229 eV 1 --> A + e( 37 - 37) = 21.52423 eV 1 --> A + e( 38 - 38) = 22.12237 eV 1 --> A + e( 39 - 39) = 22.23895 eV 1 --> A + e( 40 - 41) = 22.58203 eV 2 --> 2 A + e( 42 - 42) = 22.67331 eV 1 --> A + e( 43 - 43) = 22.99661 eV 1 --> A + e( 44 - 44) = 23.57283 eV 1 --> A + e( 45 - 46) = 23.84354 eV 2 --> 2 A + e( 47 - 48) = 24.42420 eV 2 --> 2 A + e( 49 - 50) = 24.53121 eV 2 --> 2 A + e( 51 - 52) = 24.73596 eV 2 --> 2 A + e( 53 - 53) = 25.38098 eV 1 --> A + e( 54 - 54) = 25.55551 eV 1 --> A + e( 55 - 55) = 25.63158 eV 1 --> A + e( 56 - 57) = 26.67123 eV 2 --> 2 A + e( 58 - 58) = 26.73203 eV 1 --> A + e( 59 - 59) = 26.99919 eV 1 --> A + e( 60 - 61) = 27.07979 eV 2 --> 2 A + e( 62 - 62) = 27.38754 eV 1 --> A + e( 63 - 63) = 27.67431 eV 1 --> A + e( 64 - 64) = 28.04656 eV 1 --> A + e( 65 - 65) = 30.30101 eV 1 --> A + e( 66 - 67) = 32.27951 eV 2 --> 2 A + e( 68 - 68) = 33.28017 eV 1 --> A + e( 69 - 69) = 33.60165 eV 1 --> A + e( 70 - 71) = 34.04742 eV 2 --> 2 A + e( 72 - 72) = 34.05674 eV 1 --> A + e( 73 - 73) = 34.50707 eV 1 --> A + e( 74 - 74) = 35.05753 eV 1 --> A + e( 75 - 76) = 35.28498 eV 2 --> 2 A + e( 77 - 77) = 35.45542 eV 1 --> A + e( 78 - 78) = 36.36562 eV 1 --> A + e( 79 - 80) = 36.45734 eV 2 --> 2 A + e( 81 - 81) = 37.23217 eV 1 --> A + e( 82 - 82) = 38.41199 eV 1 --> A + e( 83 - 83) = 39.48125 eV 1 --> A + e( 84 - 84) = 39.60835 eV 1 --> A + e( 85 - 86) = 41.07860 eV 2 --> 2 A + e( 87 - 88) = 41.40066 eV 2 --> 2 A + e( 89 - 90) = 43.48691 eV 2 --> 2 A + e( 91 - 92) = 45.19042 eV 2 --> 2 A + e( 93 - 93) = 46.24271 eV 1 --> A + e( 94 - 94) = 46.36269 eV 1 --> A + e( 95 - 95) = 46.59409 eV 1 --> A + e( 96 - 96) = 46.83655 eV 1 --> A + e( 97 - 97) = 46.94944 eV 1 --> A + e( 98 - 98) = 49.26013 eV 1 --> A + e( 99 -100) = 49.29594 eV 2 --> 2 A + e(101 -101) = 50.30320 eV 1 --> A + e(102 -102) = 52.41217 eV 1 --> A + e(103 -104) = 52.82639 eV 2 --> 2 A + e(105 -106) = 53.27765 eV 2 --> 2 A + e(107 -107) = 53.76107 eV 1 --> A + e(108 -109) = 53.92565 eV 2 --> 2 A + e(110 -110) = 53.93361 eV 1 --> A + e(111 -111) = 54.26202 eV 1 --> A + e(112 -112) = 54.59924 eV 1 --> A + e(113 -113) = 54.62529 eV 1 --> A + e(114 -114) = 55.02041 eV 1 --> A + e(115 -116) = 55.31800 eV 2 --> 2 A + e(117 -118) = 55.56794 eV 2 --> 2 A + e(119 -119) = 56.20361 eV 1 --> A + e(120 -120) = 57.59336 eV 1 --> A + e(121 -121) = 57.59686 eV 1 --> A + e(122 -122) = 57.72552 eV 1 --> A + e(123 -124) = 58.23491 eV 2 --> 2 A + e(125 -125) = 58.41866 eV 1 --> A + e(126 -126) = 58.55499 eV 1 --> A + e(127 -127) = 58.58443 eV 1 --> A + e(128 -129) = 58.59122 eV 2 --> 2 A + e(130 -131) = 60.31740 eV 2 --> 2 A + e(132 -132) = 62.22138 eV 1 --> A + e(133 -133) = 62.45255 eV 1 --> A + e(134 -135) = 63.09380 eV 2 --> 2 A + e(136 -136) = 64.05661 eV 1 --> A + e(137 -138) = 64.66887 eV 2 --> 2 A + e(139 -139) = 64.70783 eV 1 --> A + e(140 -141) = 65.19190 eV 2 --> 2 A + e(142 -142) = 67.04807 eV 1 --> A + e(143 -144) = 67.47512 eV 2 --> 2 A + e(145 -145) = 67.63237 eV 1 --> A + e(146 -146) = 67.79586 eV 1 --> A + e(147 -148) = 67.81078 eV 2 --> 2 A + e(149 -150) = 68.39965 eV 2 --> 2 A + e(151 -151) = 68.42135 eV 1 --> A + e(152 -152) = 68.91125 eV 1 --> A + e(153 -153) = 69.01275 eV 1 --> A + e(154 -154) = 70.69096 eV 1 --> A + e(155 -155) = 70.78004 eV 1 --> A + e(156 -156) = 70.85331 eV 1 --> A + e(157 -157) = 70.89310 eV 1 --> A + e(158 -158) = 70.99019 eV 1 --> A + e(159 -160) = 71.61391 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.50000, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.54397 eV 1 --> A + e( 2 - 3) = -5.53983 eV 2 --> 2 A + e( 4 - 4) = -3.78555 eV 1 --> A + e( 5 - 5) = -2.94121 eV 1 --> A + e( 6 - 6) = -1.40217 eV 1 --> A + e( 7 - 8) = -0.17500 eV 2 --> 2 A + e( 9 - 10) = 1.99611 eV 2 --> 2 A + e( 11 - 11) = 2.91598 eV 1 --> A + e( 12 - 12) = 4.28935 eV 1 --> A + e( 13 - 13) = 4.31616 eV 1 --> A + e( 14 - 15) = 4.92330 eV 2 --> 2 A + e( 16 - 16) = 5.10056 eV 1 --> A + e( 17 - 17) = 5.59965 eV 1 --> A + e( 18 - 18) = 6.29823 eV 1 --> A + e( 19 - 20) = 6.86894 eV 2 --> 2 A + e( 21 - 21) = 6.87024 eV 1 --> A + e( 22 - 23) = 7.05333 eV 2 --> 2 A + e( 24 - 24) = 7.82063 eV 1 --> A + e( 25 - 25) = 8.96489 eV 1 --> A + e( 26 - 26) = 9.02839 eV 1 --> A + e( 27 - 28) = 9.25504 eV 2 --> 2 A + e( 29 - 29) = 9.50425 eV 1 --> A + e( 30 - 31) = 9.95133 eV 2 --> 2 A + e( 32 - 32) = 11.59157 eV 1 --> A + e( 33 - 34) = 18.94952 eV 2 --> 2 A + e( 35 - 35) = 20.25057 eV 1 --> A + e( 36 - 36) = 21.45575 eV 1 --> A + e( 37 - 37) = 21.46869 eV 1 --> A + e( 38 - 38) = 22.14206 eV 1 --> A + e( 39 - 39) = 22.31308 eV 1 --> A + e( 40 - 41) = 22.56299 eV 2 --> 2 A + e( 42 - 42) = 22.64031 eV 1 --> A + e( 43 - 43) = 23.02664 eV 1 --> A + e( 44 - 44) = 23.60548 eV 1 --> A + e( 45 - 46) = 23.86022 eV 2 --> 2 A + e( 47 - 48) = 24.39675 eV 2 --> 2 A + e( 49 - 50) = 24.53436 eV 2 --> 2 A + e( 51 - 52) = 24.75947 eV 2 --> 2 A + e( 53 - 53) = 25.35967 eV 1 --> A + e( 54 - 54) = 25.53207 eV 1 --> A + e( 55 - 55) = 25.66044 eV 1 --> A + e( 56 - 57) = 26.64202 eV 2 --> 2 A + e( 58 - 58) = 26.66387 eV 1 --> A + e( 59 - 59) = 26.96898 eV 1 --> A + e( 60 - 61) = 27.11757 eV 2 --> 2 A + e( 62 - 62) = 27.44961 eV 1 --> A + e( 63 - 63) = 27.68052 eV 1 --> A + e( 64 - 64) = 28.02237 eV 1 --> A + e( 65 - 65) = 30.32085 eV 1 --> A + e( 66 - 67) = 32.26738 eV 2 --> 2 A + e( 68 - 68) = 33.19346 eV 1 --> A + e( 69 - 69) = 33.61467 eV 1 --> A + e( 70 - 71) = 34.04866 eV 2 --> 2 A + e( 72 - 72) = 34.12197 eV 1 --> A + e( 73 - 73) = 34.51359 eV 1 --> A + e( 74 - 74) = 35.01809 eV 1 --> A + e( 75 - 76) = 35.28132 eV 2 --> 2 A + e( 77 - 77) = 35.49636 eV 1 --> A + e( 78 - 78) = 36.36861 eV 1 --> A + e( 79 - 80) = 36.45635 eV 2 --> 2 A + e( 81 - 81) = 37.25847 eV 1 --> A + e( 82 - 82) = 38.43350 eV 1 --> A + e( 83 - 83) = 39.46779 eV 1 --> A + e( 84 - 84) = 39.62083 eV 1 --> A + e( 85 - 86) = 41.01842 eV 2 --> 2 A + e( 87 - 88) = 41.36939 eV 2 --> 2 A + e( 89 - 90) = 43.56448 eV 2 --> 2 A + e( 91 - 92) = 45.22199 eV 2 --> 2 A + e( 93 - 93) = 46.24877 eV 1 --> A + e( 94 - 94) = 46.36720 eV 1 --> A + e( 95 - 95) = 46.57318 eV 1 --> A + e( 96 - 96) = 46.86081 eV 1 --> A + e( 97 - 97) = 46.94065 eV 1 --> A + e( 98 - 98) = 49.15401 eV 1 --> A + e( 99 -100) = 49.23302 eV 2 --> 2 A + e(101 -101) = 50.40440 eV 1 --> A + e(102 -102) = 52.41360 eV 1 --> A + e(103 -104) = 52.89677 eV 2 --> 2 A + e(105 -106) = 53.28146 eV 2 --> 2 A + e(107 -107) = 53.75440 eV 1 --> A + e(108 -108) = 53.86300 eV 1 --> A + e(109 -110) = 53.90598 eV 2 --> 2 A + e(111 -111) = 54.27396 eV 1 --> A + e(112 -112) = 54.60417 eV 1 --> A + e(113 -113) = 54.65408 eV 1 --> A + e(114 -114) = 55.08000 eV 1 --> A + e(115 -116) = 55.31447 eV 2 --> 2 A + e(117 -118) = 55.55436 eV 2 --> 2 A + e(119 -119) = 56.18542 eV 1 --> A + e(120 -120) = 57.60157 eV 1 --> A + e(121 -121) = 57.60201 eV 1 --> A + e(122 -122) = 57.75942 eV 1 --> A + e(123 -124) = 58.22183 eV 2 --> 2 A + e(125 -125) = 58.37223 eV 1 --> A + e(126 -126) = 58.56323 eV 1 --> A + e(127 -127) = 58.56448 eV 1 --> A + e(128 -129) = 58.58747 eV 2 --> 2 A + e(130 -131) = 60.29018 eV 2 --> 2 A + e(132 -132) = 62.21416 eV 1 --> A + e(133 -133) = 62.27852 eV 1 --> A + e(134 -135) = 63.15321 eV 2 --> 2 A + e(136 -136) = 64.09232 eV 1 --> A + e(137 -138) = 64.67377 eV 2 --> 2 A + e(139 -139) = 64.91073 eV 1 --> A + e(140 -141) = 65.21718 eV 2 --> 2 A + e(142 -142) = 67.02778 eV 1 --> A + e(143 -144) = 67.45474 eV 2 --> 2 A + e(145 -145) = 67.61314 eV 1 --> A + e(146 -146) = 67.81329 eV 1 --> A + e(147 -148) = 67.82236 eV 2 --> 2 A + e(149 -150) = 68.40321 eV 2 --> 2 A + e(151 -151) = 68.40614 eV 1 --> A + e(152 -152) = 68.85454 eV 1 --> A + e(153 -153) = 69.00496 eV 1 --> A + e(154 -154) = 70.63119 eV 1 --> A + e(155 -155) = 70.71241 eV 1 --> A + e(156 -156) = 70.75250 eV 1 --> A + e(157 -157) = 70.87977 eV 1 --> A + e(158 -158) = 71.01408 eV 1 --> A + e(159 -160) = 71.60867 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15417, 0.50000, 0.09583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53989 eV 1 --> A + e( 2 - 3) = -5.53581 eV 2 --> 2 A + e( 4 - 4) = -3.85325 eV 1 --> A + e( 5 - 5) = -2.86842 eV 1 --> A + e( 6 - 6) = -1.39833 eV 1 --> A + e( 7 - 8) = -0.19888 eV 2 --> 2 A + e( 9 - 10) = 2.02314 eV 2 --> 2 A + e( 11 - 11) = 2.91708 eV 1 --> A + e( 12 - 12) = 4.25387 eV 1 --> A + e( 13 - 13) = 4.29266 eV 1 --> A + e( 14 - 15) = 4.90656 eV 2 --> 2 A + e( 16 - 16) = 5.16912 eV 1 --> A + e( 17 - 17) = 5.54510 eV 1 --> A + e( 18 - 18) = 6.35983 eV 1 --> A + e( 19 - 19) = 6.87047 eV 1 --> A + e( 20 - 21) = 6.89163 eV 2 --> 2 A + e( 22 - 23) = 7.05407 eV 2 --> 2 A + e( 24 - 24) = 7.82167 eV 1 --> A + e( 25 - 25) = 8.91969 eV 1 --> A + e( 26 - 26) = 9.00819 eV 1 --> A + e( 27 - 28) = 9.20626 eV 2 --> 2 A + e( 29 - 29) = 9.54855 eV 1 --> A + e( 30 - 31) = 9.98172 eV 2 --> 2 A + e( 32 - 32) = 11.57243 eV 1 --> A + e( 33 - 34) = 18.96875 eV 2 --> 2 A + e( 35 - 35) = 20.27763 eV 1 --> A + e( 36 - 36) = 21.38787 eV 1 --> A + e( 37 - 37) = 21.43034 eV 1 --> A + e( 38 - 38) = 22.16522 eV 1 --> A + e( 39 - 39) = 22.38785 eV 1 --> A + e( 40 - 41) = 22.54130 eV 2 --> 2 A + e( 42 - 42) = 22.60625 eV 1 --> A + e( 43 - 43) = 23.05634 eV 1 --> A + e( 44 - 44) = 23.64272 eV 1 --> A + e( 45 - 46) = 23.87839 eV 2 --> 2 A + e( 47 - 48) = 24.36654 eV 2 --> 2 A + e( 49 - 50) = 24.54094 eV 2 --> 2 A + e( 51 - 52) = 24.78219 eV 2 --> 2 A + e( 53 - 53) = 25.33957 eV 1 --> A + e( 54 - 54) = 25.50477 eV 1 --> A + e( 55 - 55) = 25.68978 eV 1 --> A + e( 56 - 56) = 26.59552 eV 1 --> A + e( 57 - 58) = 26.61335 eV 2 --> 2 A + e( 59 - 59) = 26.93365 eV 1 --> A + e( 60 - 61) = 27.15634 eV 2 --> 2 A + e( 62 - 62) = 27.50993 eV 1 --> A + e( 63 - 63) = 27.68766 eV 1 --> A + e( 64 - 64) = 27.99399 eV 1 --> A + e( 65 - 65) = 30.34411 eV 1 --> A + e( 66 - 67) = 32.25268 eV 2 --> 2 A + e( 68 - 68) = 33.10573 eV 1 --> A + e( 69 - 69) = 33.62967 eV 1 --> A + e( 70 - 71) = 34.05012 eV 2 --> 2 A + e( 72 - 72) = 34.18616 eV 1 --> A + e( 73 - 73) = 34.52129 eV 1 --> A + e( 74 - 74) = 34.97940 eV 1 --> A + e( 75 - 76) = 35.27700 eV 2 --> 2 A + e( 77 - 77) = 35.53656 eV 1 --> A + e( 78 - 78) = 36.37193 eV 1 --> A + e( 79 - 80) = 36.45455 eV 2 --> 2 A + e( 81 - 81) = 37.28954 eV 1 --> A + e( 82 - 82) = 38.45891 eV 1 --> A + e( 83 - 83) = 39.45425 eV 1 --> A + e( 84 - 84) = 39.63257 eV 1 --> A + e( 85 - 86) = 40.95195 eV 2 --> 2 A + e( 87 - 88) = 41.33279 eV 2 --> 2 A + e( 89 - 90) = 43.65150 eV 2 --> 2 A + e( 91 - 92) = 45.25814 eV 2 --> 2 A + e( 93 - 93) = 46.25592 eV 1 --> A + e( 94 - 94) = 46.37253 eV 1 --> A + e( 95 - 95) = 46.55312 eV 1 --> A + e( 96 - 96) = 46.88486 eV 1 --> A + e( 97 - 97) = 46.93032 eV 1 --> A + e( 98 - 98) = 49.04794 eV 1 --> A + e( 99 -100) = 49.16177 eV 2 --> 2 A + e(101 -101) = 50.50465 eV 1 --> A + e(102 -102) = 52.41531 eV 1 --> A + e(103 -104) = 52.97667 eV 2 --> 2 A + e(105 -106) = 53.28590 eV 2 --> 2 A + e(107 -107) = 53.74658 eV 1 --> A + e(108 -108) = 53.79382 eV 1 --> A + e(109 -110) = 53.88232 eV 2 --> 2 A + e(111 -111) = 54.28804 eV 1 --> A + e(112 -112) = 54.58688 eV 1 --> A + e(113 -113) = 54.70555 eV 1 --> A + e(114 -114) = 55.14304 eV 1 --> A + e(115 -116) = 55.31058 eV 2 --> 2 A + e(117 -118) = 55.53916 eV 2 --> 2 A + e(119 -119) = 56.16400 eV 1 --> A + e(120 -120) = 57.60888 eV 1 --> A + e(121 -121) = 57.61217 eV 1 --> A + e(122 -122) = 57.79782 eV 1 --> A + e(123 -124) = 58.20634 eV 2 --> 2 A + e(125 -125) = 58.31917 eV 1 --> A + e(126 -126) = 58.53858 eV 1 --> A + e(127 -127) = 58.57567 eV 1 --> A + e(128 -129) = 58.58299 eV 2 --> 2 A + e(130 -131) = 60.25950 eV 2 --> 2 A + e(132 -132) = 61.97479 eV 1 --> A + e(133 -133) = 62.34428 eV 1 --> A + e(134 -135) = 63.22111 eV 2 --> 2 A + e(136 -136) = 64.13409 eV 1 --> A + e(137 -138) = 64.67959 eV 2 --> 2 A + e(139 -139) = 65.10624 eV 1 --> A + e(140 -141) = 65.24678 eV 2 --> 2 A + e(142 -142) = 67.00386 eV 1 --> A + e(143 -144) = 67.43084 eV 2 --> 2 A + e(145 -145) = 67.59142 eV 1 --> A + e(146 -146) = 67.83180 eV 1 --> A + e(147 -148) = 67.83599 eV 2 --> 2 A + e(149 -149) = 68.38823 eV 1 --> A + e(150 -151) = 68.40723 eV 2 --> 2 A + e(152 -152) = 68.78650 eV 1 --> A + e(153 -153) = 68.99871 eV 1 --> A + e(154 -154) = 70.53687 eV 1 --> A + e(155 -155) = 70.56370 eV 1 --> A + e(156 -156) = 70.71992 eV 1 --> A + e(157 -157) = 70.91093 eV 1 --> A + e(158 -158) = 71.04264 eV 1 --> A + e(159 -160) = 71.60199 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.50000, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.53519 eV 1 --> A + e( 2 - 3) = -5.53117 eV 2 --> 2 A + e( 4 - 4) = -3.92050 eV 1 --> A + e( 5 - 5) = -2.79532 eV 1 --> A + e( 6 - 6) = -1.39390 eV 1 --> A + e( 7 - 8) = -0.22565 eV 2 --> 2 A + e( 9 - 10) = 2.05365 eV 2 --> 2 A + e( 11 - 11) = 2.91833 eV 1 --> A + e( 12 - 12) = 4.19208 eV 1 --> A + e( 13 - 13) = 4.29648 eV 1 --> A + e( 14 - 15) = 4.88790 eV 2 --> 2 A + e( 16 - 16) = 5.23814 eV 1 --> A + e( 17 - 17) = 5.49118 eV 1 --> A + e( 18 - 18) = 6.42188 eV 1 --> A + e( 19 - 19) = 6.87073 eV 1 --> A + e( 20 - 21) = 6.91752 eV 2 --> 2 A + e( 22 - 23) = 7.05485 eV 2 --> 2 A + e( 24 - 24) = 7.82287 eV 1 --> A + e( 25 - 25) = 8.87451 eV 1 --> A + e( 26 - 26) = 8.98503 eV 1 --> A + e( 27 - 28) = 9.15464 eV 2 --> 2 A + e( 29 - 29) = 9.59268 eV 1 --> A + e( 30 - 31) = 10.01231 eV 2 --> 2 A + e( 32 - 32) = 11.55048 eV 1 --> A + e( 33 - 34) = 18.99078 eV 2 --> 2 A + e( 35 - 35) = 20.30870 eV 1 --> A + e( 36 - 36) = 21.32058 eV 1 --> A + e( 37 - 37) = 21.38771 eV 1 --> A + e( 38 - 38) = 22.19182 eV 1 --> A + e( 39 - 39) = 22.46309 eV 1 --> A + e( 40 - 41) = 22.51729 eV 2 --> 2 A + e( 42 - 42) = 22.57203 eV 1 --> A + e( 43 - 43) = 23.08547 eV 1 --> A + e( 44 - 44) = 23.68406 eV 1 --> A + e( 45 - 46) = 23.89887 eV 2 --> 2 A + e( 47 - 48) = 24.33458 eV 2 --> 2 A + e( 49 - 50) = 24.55000 eV 2 --> 2 A + e( 51 - 52) = 24.80408 eV 2 --> 2 A + e( 53 - 53) = 25.32032 eV 1 --> A + e( 54 - 54) = 25.47377 eV 1 --> A + e( 55 - 55) = 25.71970 eV 1 --> A + e( 56 - 56) = 26.52698 eV 1 --> A + e( 57 - 58) = 26.58559 eV 2 --> 2 A + e( 59 - 59) = 26.89337 eV 1 --> A + e( 60 - 61) = 27.19594 eV 2 --> 2 A + e( 62 - 62) = 27.56893 eV 1 --> A + e( 63 - 63) = 27.69565 eV 1 --> A + e( 64 - 64) = 27.96151 eV 1 --> A + e( 65 - 65) = 30.37070 eV 1 --> A + e( 66 - 67) = 32.23634 eV 2 --> 2 A + e( 68 - 68) = 33.01718 eV 1 --> A + e( 69 - 69) = 33.64650 eV 1 --> A + e( 70 - 71) = 34.05182 eV 2 --> 2 A + e( 72 - 72) = 34.24798 eV 1 --> A + e( 73 - 73) = 34.53015 eV 1 --> A + e( 74 - 74) = 34.94090 eV 1 --> A + e( 75 - 76) = 35.27202 eV 2 --> 2 A + e( 77 - 77) = 35.57672 eV 1 --> A + e( 78 - 78) = 36.37548 eV 1 --> A + e( 79 - 80) = 36.45315 eV 2 --> 2 A + e( 81 - 81) = 37.32539 eV 1 --> A + e( 82 - 82) = 38.48823 eV 1 --> A + e( 83 - 83) = 39.44067 eV 1 --> A + e( 84 - 84) = 39.64422 eV 1 --> A + e( 85 - 86) = 40.88053 eV 2 --> 2 A + e( 87 - 88) = 41.29242 eV 2 --> 2 A + e( 89 - 90) = 43.74664 eV 2 --> 2 A + e( 91 - 92) = 45.29867 eV 2 --> 2 A + e( 93 - 93) = 46.26416 eV 1 --> A + e( 94 - 94) = 46.37869 eV 1 --> A + e( 95 - 95) = 46.53403 eV 1 --> A + e( 96 - 96) = 46.90804 eV 1 --> A + e( 97 - 97) = 46.91844 eV 1 --> A + e( 98 - 98) = 48.94191 eV 1 --> A + e( 99 -100) = 49.08327 eV 2 --> 2 A + e(101 -101) = 50.60408 eV 1 --> A + e(102 -102) = 52.41733 eV 1 --> A + e(103 -104) = 53.06490 eV 2 --> 2 A + e(105 -106) = 53.29095 eV 2 --> 2 A + e(107 -107) = 53.72610 eV 1 --> A + e(108 -108) = 53.73762 eV 1 --> A + e(109 -110) = 53.85483 eV 2 --> 2 A + e(111 -111) = 54.30425 eV 1 --> A + e(112 -112) = 54.57273 eV 1 --> A + e(113 -113) = 54.75367 eV 1 --> A + e(114 -114) = 55.20977 eV 1 --> A + e(115 -116) = 55.30648 eV 2 --> 2 A + e(117 -118) = 55.52293 eV 2 --> 2 A + e(119 -119) = 56.13937 eV 1 --> A + e(120 -120) = 57.61859 eV 1 --> A + e(121 -121) = 57.62384 eV 1 --> A + e(122 -122) = 57.84025 eV 1 --> A + e(123 -124) = 58.18846 eV 2 --> 2 A + e(125 -125) = 58.26019 eV 1 --> A + e(126 -126) = 58.51065 eV 1 --> A + e(127 -128) = 58.57778 eV 2 --> 2 A + e(129 -129) = 58.58853 eV 1 --> A + e(130 -131) = 60.22595 eV 2 --> 2 A + e(132 -132) = 61.73449 eV 1 --> A + e(133 -133) = 62.41794 eV 1 --> A + e(134 -135) = 63.29682 eV 2 --> 2 A + e(136 -136) = 64.18172 eV 1 --> A + e(137 -138) = 64.68631 eV 2 --> 2 A + e(139 -140) = 65.28107 eV 2 --> 2 A + e(141 -141) = 65.29366 eV 1 --> A + e(142 -142) = 66.97636 eV 1 --> A + e(143 -144) = 67.40401 eV 2 --> 2 A + e(145 -145) = 67.56709 eV 1 --> A + e(146 -146) = 67.85119 eV 1 --> A + e(147 -148) = 67.85165 eV 2 --> 2 A + e(149 -149) = 68.36767 eV 1 --> A + e(150 -151) = 68.41305 eV 2 --> 2 A + e(152 -152) = 68.70651 eV 1 --> A + e(153 -153) = 68.99544 eV 1 --> A + e(154 -154) = 70.36712 eV 1 --> A + e(155 -155) = 70.48891 eV 1 --> A + e(156 -156) = 70.68229 eV 1 --> A + e(157 -157) = 70.94674 eV 1 --> A + e(158 -158) = 71.07571 eV 1 --> A + e(159 -159) = 71.55259 eV 1 --> A + e(160 -160) = 71.59383 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16250, 0.50000, 0.08750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52986 eV 1 --> A + e( 2 - 3) = -5.52591 eV 2 --> 2 A + e( 4 - 4) = -3.98729 eV 1 --> A + e( 5 - 5) = -2.72192 eV 1 --> A + e( 6 - 6) = -1.38888 eV 1 --> A + e( 7 - 8) = -0.25509 eV 2 --> 2 A + e( 9 - 10) = 2.08710 eV 2 --> 2 A + e( 11 - 11) = 2.91973 eV 1 --> A + e( 12 - 12) = 4.13079 eV 1 --> A + e( 13 - 13) = 4.30080 eV 1 --> A + e( 14 - 15) = 4.86752 eV 2 --> 2 A + e( 16 - 16) = 5.30762 eV 1 --> A + e( 17 - 17) = 5.43751 eV 1 --> A + e( 18 - 18) = 6.48439 eV 1 --> A + e( 19 - 19) = 6.87084 eV 1 --> A + e( 20 - 21) = 6.94630 eV 2 --> 2 A + e( 22 - 23) = 7.05549 eV 2 --> 2 A + e( 24 - 24) = 7.82397 eV 1 --> A + e( 25 - 25) = 8.82906 eV 1 --> A + e( 26 - 26) = 8.95898 eV 1 --> A + e( 27 - 28) = 9.10017 eV 2 --> 2 A + e( 29 - 29) = 9.63666 eV 1 --> A + e( 30 - 31) = 10.04266 eV 2 --> 2 A + e( 32 - 32) = 11.52413 eV 1 --> A + e( 33 - 34) = 19.01550 eV 2 --> 2 A + e( 35 - 35) = 20.34371 eV 1 --> A + e( 36 - 36) = 21.25389 eV 1 --> A + e( 37 - 37) = 21.34126 eV 1 --> A + e( 38 - 38) = 22.22145 eV 1 --> A + e( 39 - 40) = 22.49115 eV 2 --> 2 A + e( 41 - 41) = 22.53730 eV 1 --> A + e( 42 - 42) = 22.53863 eV 1 --> A + e( 43 - 43) = 23.11400 eV 1 --> A + e( 44 - 44) = 23.72855 eV 1 --> A + e( 45 - 46) = 23.92125 eV 2 --> 2 A + e( 47 - 48) = 24.30136 eV 2 --> 2 A + e( 49 - 50) = 24.56094 eV 2 --> 2 A + e( 51 - 52) = 24.82418 eV 2 --> 2 A + e( 53 - 53) = 25.30196 eV 1 --> A + e( 54 - 54) = 25.43925 eV 1 --> A + e( 55 - 55) = 25.74943 eV 1 --> A + e( 56 - 56) = 26.45828 eV 1 --> A + e( 57 - 58) = 26.55878 eV 2 --> 2 A + e( 59 - 59) = 26.84832 eV 1 --> A + e( 60 - 61) = 27.23606 eV 2 --> 2 A + e( 62 - 62) = 27.62497 eV 1 --> A + e( 63 - 63) = 27.70439 eV 1 --> A + e( 64 - 64) = 27.92506 eV 1 --> A + e( 65 - 65) = 30.40052 eV 1 --> A + e( 66 - 67) = 32.21840 eV 2 --> 2 A + e( 68 - 68) = 32.92803 eV 1 --> A + e( 69 - 69) = 33.66491 eV 1 --> A + e( 70 - 71) = 34.05374 eV 2 --> 2 A + e( 72 - 72) = 34.30736 eV 1 --> A + e( 73 - 73) = 34.54014 eV 1 --> A + e( 74 - 74) = 34.90259 eV 1 --> A + e( 75 - 76) = 35.26635 eV 2 --> 2 A + e( 77 - 77) = 35.61599 eV 1 --> A + e( 78 - 78) = 36.37916 eV 1 --> A + e( 79 - 80) = 36.45077 eV 2 --> 2 A + e( 81 - 81) = 37.36600 eV 1 --> A + e( 82 - 82) = 38.52144 eV 1 --> A + e( 83 - 83) = 39.42705 eV 1 --> A + e( 84 - 84) = 39.65535 eV 1 --> A + e( 85 - 86) = 40.80530 eV 2 --> 2 A + e( 87 - 88) = 41.24759 eV 2 --> 2 A + e( 89 - 90) = 43.84871 eV 2 --> 2 A + e( 91 - 92) = 45.34307 eV 2 --> 2 A + e( 93 - 93) = 46.27343 eV 1 --> A + e( 94 - 94) = 46.38565 eV 1 --> A + e( 95 - 95) = 46.51568 eV 1 --> A + e( 96 - 96) = 46.90507 eV 1 --> A + e( 97 - 97) = 46.93012 eV 1 --> A + e( 98 - 98) = 48.83600 eV 1 --> A + e( 99 -100) = 48.99829 eV 2 --> 2 A + e(101 -101) = 50.70263 eV 1 --> A + e(102 -102) = 52.41968 eV 1 --> A + e(103 -104) = 53.16027 eV 2 --> 2 A + e(105 -106) = 53.29658 eV 2 --> 2 A + e(107 -107) = 53.66026 eV 1 --> A + e(108 -108) = 53.72756 eV 1 --> A + e(109 -110) = 53.82317 eV 2 --> 2 A + e(111 -111) = 54.32256 eV 1 --> A + e(112 -112) = 54.56165 eV 1 --> A + e(113 -113) = 54.79836 eV 1 --> A + e(114 -114) = 55.27983 eV 1 --> A + e(115 -116) = 55.30236 eV 2 --> 2 A + e(117 -118) = 55.50597 eV 2 --> 2 A + e(119 -119) = 56.11157 eV 1 --> A + e(120 -120) = 57.63054 eV 1 --> A + e(121 -121) = 57.63697 eV 1 --> A + e(122 -122) = 57.88659 eV 1 --> A + e(123 -124) = 58.16857 eV 2 --> 2 A + e(125 -125) = 58.19467 eV 1 --> A + e(126 -126) = 58.47965 eV 1 --> A + e(127 -128) = 58.57180 eV 2 --> 2 A + e(129 -129) = 58.60305 eV 1 --> A + e(130 -131) = 60.19003 eV 2 --> 2 A + e(132 -132) = 61.49343 eV 1 --> A + e(133 -133) = 62.49883 eV 1 --> A + e(134 -135) = 63.37942 eV 2 --> 2 A + e(136 -136) = 64.23499 eV 1 --> A + e(137 -138) = 64.69393 eV 2 --> 2 A + e(139 -140) = 65.31995 eV 2 --> 2 A + e(141 -141) = 65.47117 eV 1 --> A + e(142 -142) = 66.94532 eV 1 --> A + e(143 -144) = 67.37373 eV 2 --> 2 A + e(145 -145) = 67.53872 eV 1 --> A + e(146 -147) = 67.86923 eV 2 --> 2 A + e(148 -148) = 67.87151 eV 1 --> A + e(149 -149) = 68.34451 eV 1 --> A + e(150 -151) = 68.42116 eV 2 --> 2 A + e(152 -152) = 68.61477 eV 1 --> A + e(153 -153) = 68.99602 eV 1 --> A + e(154 -154) = 70.20326 eV 1 --> A + e(155 -155) = 70.40734 eV 1 --> A + e(156 -156) = 70.63954 eV 1 --> A + e(157 -157) = 70.98709 eV 1 --> A + e(158 -158) = 71.11366 eV 1 --> A + e(159 -159) = 71.46929 eV 1 --> A + e(160 -160) = 71.58449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.50000, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.52390 eV 1 --> A + e( 2 - 3) = -5.52004 eV 2 --> 2 A + e( 4 - 4) = -4.05362 eV 1 --> A + e( 5 - 5) = -2.64823 eV 1 --> A + e( 6 - 6) = -1.38326 eV 1 --> A + e( 7 - 8) = -0.28689 eV 2 --> 2 A + e( 9 - 10) = 2.12336 eV 2 --> 2 A + e( 11 - 11) = 2.92127 eV 1 --> A + e( 12 - 12) = 4.07001 eV 1 --> A + e( 13 - 13) = 4.30564 eV 1 --> A + e( 14 - 15) = 4.84568 eV 2 --> 2 A + e( 16 - 16) = 5.37756 eV 1 --> A + e( 17 - 17) = 5.38492 eV 1 --> A + e( 18 - 18) = 6.54732 eV 1 --> A + e( 19 - 19) = 6.87114 eV 1 --> A + e( 20 - 21) = 6.97753 eV 2 --> 2 A + e( 22 - 23) = 7.05627 eV 2 --> 2 A + e( 24 - 24) = 7.82546 eV 1 --> A + e( 25 - 25) = 8.78394 eV 1 --> A + e( 26 - 26) = 8.93011 eV 1 --> A + e( 27 - 28) = 9.04413 eV 2 --> 2 A + e( 29 - 29) = 9.68045 eV 1 --> A + e( 30 - 31) = 10.07260 eV 2 --> 2 A + e( 32 - 32) = 11.49672 eV 1 --> A + e( 33 - 34) = 19.04295 eV 2 --> 2 A + e( 35 - 35) = 20.38259 eV 1 --> A + e( 36 - 36) = 21.18781 eV 1 --> A + e( 37 - 37) = 21.29151 eV 1 --> A + e( 38 - 38) = 22.25470 eV 1 --> A + e( 39 - 40) = 22.46337 eV 2 --> 2 A + e( 41 - 41) = 22.50283 eV 1 --> A + e( 42 - 42) = 22.61478 eV 1 --> A + e( 43 - 43) = 23.14188 eV 1 --> A + e( 44 - 44) = 23.77672 eV 1 --> A + e( 45 - 46) = 23.94407 eV 2 --> 2 A + e( 47 - 48) = 24.26717 eV 2 --> 2 A + e( 49 - 50) = 24.57381 eV 2 --> 2 A + e( 51 - 52) = 24.84431 eV 2 --> 2 A + e( 53 - 53) = 25.28451 eV 1 --> A + e( 54 - 54) = 25.40142 eV 1 --> A + e( 55 - 55) = 25.78048 eV 1 --> A + e( 56 - 56) = 26.38945 eV 1 --> A + e( 57 - 58) = 26.53353 eV 2 --> 2 A + e( 59 - 59) = 26.79872 eV 1 --> A + e( 60 - 61) = 27.27652 eV 2 --> 2 A + e( 62 - 62) = 27.68080 eV 1 --> A + e( 63 - 63) = 27.71381 eV 1 --> A + e( 64 - 64) = 27.88474 eV 1 --> A + e( 65 - 65) = 30.43346 eV 1 --> A + e( 66 - 67) = 32.19809 eV 2 --> 2 A + e( 68 - 68) = 32.83852 eV 1 --> A + e( 69 - 69) = 33.68482 eV 1 --> A + e( 70 - 71) = 34.05589 eV 2 --> 2 A + e( 72 - 72) = 34.36430 eV 1 --> A + e( 73 - 73) = 34.55132 eV 1 --> A + e( 74 - 74) = 34.86449 eV 1 --> A + e( 75 - 76) = 35.26005 eV 2 --> 2 A + e( 77 - 77) = 35.65598 eV 1 --> A + e( 78 - 78) = 36.38288 eV 1 --> A + e( 79 - 80) = 36.44892 eV 2 --> 2 A + e( 81 - 81) = 37.41137 eV 1 --> A + e( 82 - 82) = 38.55850 eV 1 --> A + e( 83 - 83) = 39.41345 eV 1 --> A + e( 84 - 84) = 39.66692 eV 1 --> A + e( 85 - 86) = 40.72724 eV 2 --> 2 A + e( 87 - 88) = 41.19962 eV 2 --> 2 A + e( 89 - 90) = 43.95681 eV 2 --> 2 A + e( 91 - 92) = 45.39073 eV 2 --> 2 A + e( 93 - 93) = 46.28384 eV 1 --> A + e( 94 - 94) = 46.39349 eV 1 --> A + e( 95 - 95) = 46.49858 eV 1 --> A + e( 96 - 96) = 46.89021 eV 1 --> A + e( 97 - 97) = 46.95084 eV 1 --> A + e( 98 - 98) = 48.73028 eV 1 --> A + e( 99 -100) = 48.90820 eV 2 --> 2 A + e(101 -101) = 50.80031 eV 1 --> A + e(102 -102) = 52.42237 eV 1 --> A + e(103 -104) = 53.26107 eV 2 --> 2 A + e(105 -106) = 53.30342 eV 2 --> 2 A + e(107 -107) = 53.59676 eV 1 --> A + e(108 -108) = 53.71645 eV 1 --> A + e(109 -110) = 53.78756 eV 2 --> 2 A + e(111 -111) = 54.34295 eV 1 --> A + e(112 -112) = 54.55356 eV 1 --> A + e(113 -113) = 54.83961 eV 1 --> A + e(114 -115) = 55.29847 eV 2 --> 2 A + e(116 -116) = 55.35385 eV 1 --> A + e(117 -118) = 55.48864 eV 2 --> 2 A + e(119 -119) = 56.08064 eV 1 --> A + e(120 -120) = 57.64456 eV 1 --> A + e(121 -121) = 57.65155 eV 1 --> A + e(122 -122) = 57.93669 eV 1 --> A + e(123 -123) = 58.12593 eV 1 --> A + e(124 -125) = 58.14603 eV 2 --> 2 A + e(126 -126) = 58.44577 eV 1 --> A + e(127 -128) = 58.56503 eV 2 --> 2 A + e(129 -129) = 58.61921 eV 1 --> A + e(130 -131) = 60.15205 eV 2 --> 2 A + e(132 -132) = 61.25177 eV 1 --> A + e(133 -133) = 62.58631 eV 1 --> A + e(134 -135) = 63.46803 eV 2 --> 2 A + e(136 -136) = 64.29368 eV 1 --> A + e(137 -138) = 64.70249 eV 2 --> 2 A + e(139 -140) = 65.36302 eV 2 --> 2 A + e(141 -141) = 65.63887 eV 1 --> A + e(142 -142) = 66.91079 eV 1 --> A + e(143 -144) = 67.34142 eV 2 --> 2 A + e(145 -145) = 67.50711 eV 1 --> A + e(146 -147) = 67.88881 eV 2 --> 2 A + e(148 -148) = 67.89283 eV 1 --> A + e(149 -149) = 68.31878 eV 1 --> A + e(150 -151) = 68.42990 eV 2 --> 2 A + e(152 -152) = 68.51172 eV 1 --> A + e(153 -153) = 69.00152 eV 1 --> A + e(154 -154) = 70.04744 eV 1 --> A + e(155 -155) = 70.31991 eV 1 --> A + e(156 -156) = 70.59178 eV 1 --> A + e(157 -157) = 71.03201 eV 1 --> A + e(158 -158) = 71.15664 eV 1 --> A + e(159 -159) = 71.38060 eV 1 --> A + e(160 -160) = 71.57287 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17083, 0.50000, 0.07917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51731 eV 1 --> A + e( 2 - 3) = -5.51355 eV 2 --> 2 A + e( 4 - 4) = -4.11947 eV 1 --> A + e( 5 - 5) = -2.57428 eV 1 --> A + e( 6 - 6) = -1.37706 eV 1 --> A + e( 7 - 8) = -0.32083 eV 2 --> 2 A + e( 9 - 10) = 2.16207 eV 2 --> 2 A + e( 11 - 11) = 2.92295 eV 1 --> A + e( 12 - 12) = 4.00973 eV 1 --> A + e( 13 - 13) = 4.31097 eV 1 --> A + e( 14 - 15) = 4.82262 eV 2 --> 2 A + e( 16 - 16) = 5.33301 eV 1 --> A + e( 17 - 17) = 5.44796 eV 1 --> A + e( 18 - 18) = 6.61068 eV 1 --> A + e( 19 - 19) = 6.87145 eV 1 --> A + e( 20 - 21) = 7.01114 eV 2 --> 2 A + e( 22 - 23) = 7.05698 eV 2 --> 2 A + e( 24 - 24) = 7.82710 eV 1 --> A + e( 25 - 25) = 8.73887 eV 1 --> A + e( 26 - 26) = 8.89849 eV 1 --> A + e( 27 - 28) = 8.98634 eV 2 --> 2 A + e( 29 - 29) = 9.72406 eV 1 --> A + e( 30 - 31) = 10.10193 eV 2 --> 2 A + e( 32 - 32) = 11.46666 eV 1 --> A + e( 33 - 34) = 19.07299 eV 2 --> 2 A + e( 35 - 35) = 20.42526 eV 1 --> A + e( 36 - 36) = 21.12233 eV 1 --> A + e( 37 - 37) = 21.23883 eV 1 --> A + e( 38 - 38) = 22.29119 eV 1 --> A + e( 39 - 40) = 22.43410 eV 2 --> 2 A + e( 41 - 41) = 22.46827 eV 1 --> A + e( 42 - 42) = 22.69137 eV 1 --> A + e( 43 - 43) = 23.16906 eV 1 --> A + e( 44 - 44) = 23.82767 eV 1 --> A + e( 45 - 46) = 23.96752 eV 2 --> 2 A + e( 47 - 48) = 24.23217 eV 2 --> 2 A + e( 49 - 50) = 24.58835 eV 2 --> 2 A + e( 51 - 52) = 24.86351 eV 2 --> 2 A + e( 53 - 53) = 25.26801 eV 1 --> A + e( 54 - 54) = 25.36046 eV 1 --> A + e( 55 - 55) = 25.81210 eV 1 --> A + e( 56 - 56) = 26.32053 eV 1 --> A + e( 57 - 58) = 26.50983 eV 2 --> 2 A + e( 59 - 59) = 26.74478 eV 1 --> A + e( 60 - 61) = 27.31718 eV 2 --> 2 A + e( 62 - 62) = 27.72382 eV 1 --> A + e( 63 - 63) = 27.73475 eV 1 --> A + e( 64 - 64) = 27.84070 eV 1 --> A + e( 65 - 65) = 30.46941 eV 1 --> A + e( 66 - 67) = 32.17590 eV 2 --> 2 A + e( 68 - 68) = 32.74892 eV 1 --> A + e( 69 - 69) = 33.70599 eV 1 --> A + e( 70 - 71) = 34.05827 eV 2 --> 2 A + e( 72 - 72) = 34.41876 eV 1 --> A + e( 73 - 73) = 34.56364 eV 1 --> A + e( 74 - 74) = 34.82660 eV 1 --> A + e( 75 - 76) = 35.25307 eV 2 --> 2 A + e( 77 - 77) = 35.69582 eV 1 --> A + e( 78 - 78) = 36.38652 eV 1 --> A + e( 79 - 80) = 36.44683 eV 2 --> 2 A + e( 81 - 81) = 37.46147 eV 1 --> A + e( 82 - 82) = 38.59938 eV 1 --> A + e( 83 - 83) = 39.39988 eV 1 --> A + e( 84 - 84) = 39.67851 eV 1 --> A + e( 85 - 86) = 40.64715 eV 2 --> 2 A + e( 87 - 88) = 41.14850 eV 2 --> 2 A + e( 89 - 90) = 44.07011 eV 2 --> 2 A + e( 91 - 92) = 45.44120 eV 2 --> 2 A + e( 93 - 93) = 46.29534 eV 1 --> A + e( 94 - 94) = 46.40218 eV 1 --> A + e( 95 - 95) = 46.48251 eV 1 --> A + e( 96 - 96) = 46.87390 eV 1 --> A + e( 97 - 97) = 46.96993 eV 1 --> A + e( 98 - 98) = 48.62482 eV 1 --> A + e( 99 -100) = 48.81360 eV 2 --> 2 A + e(101 -101) = 50.89711 eV 1 --> A + e(102 -102) = 52.42543 eV 1 --> A + e(103 -104) = 53.30772 eV 2 --> 2 A + e(105 -106) = 53.36996 eV 2 --> 2 A + e(107 -107) = 53.53604 eV 1 --> A + e(108 -108) = 53.70432 eV 1 --> A + e(109 -110) = 53.74790 eV 2 --> 2 A + e(111 -111) = 54.36541 eV 1 --> A + e(112 -112) = 54.54840 eV 1 --> A + e(113 -113) = 54.87742 eV 1 --> A + e(114 -115) = 55.29510 eV 2 --> 2 A + e(116 -116) = 55.43147 eV 1 --> A + e(117 -118) = 55.47129 eV 2 --> 2 A + e(119 -119) = 56.04662 eV 1 --> A + e(120 -120) = 57.66051 eV 1 --> A + e(121 -121) = 57.66753 eV 1 --> A + e(122 -122) = 57.99033 eV 1 --> A + e(123 -123) = 58.05328 eV 1 --> A + e(124 -125) = 58.12128 eV 2 --> 2 A + e(126 -126) = 58.40923 eV 1 --> A + e(127 -128) = 58.55744 eV 2 --> 2 A + e(129 -129) = 58.63697 eV 1 --> A + e(130 -131) = 60.11240 eV 2 --> 2 A + e(132 -132) = 61.00966 eV 1 --> A + e(133 -133) = 62.67975 eV 1 --> A + e(134 -135) = 63.56187 eV 2 --> 2 A + e(136 -136) = 64.35754 eV 1 --> A + e(137 -138) = 64.71197 eV 2 --> 2 A + e(139 -140) = 65.41035 eV 2 --> 2 A + e(141 -141) = 65.79481 eV 1 --> A + e(142 -142) = 66.87281 eV 1 --> A + e(143 -144) = 67.30692 eV 2 --> 2 A + e(145 -145) = 67.47070 eV 1 --> A + e(146 -147) = 67.91028 eV 2 --> 2 A + e(148 -148) = 67.91522 eV 1 --> A + e(149 -149) = 68.29055 eV 1 --> A + e(150 -150) = 68.39799 eV 1 --> A + e(151 -152) = 68.44025 eV 2 --> 2 A + e(153 -153) = 69.01231 eV 1 --> A + e(154 -154) = 69.89985 eV 1 --> A + e(155 -155) = 70.22783 eV 1 --> A + e(156 -156) = 70.53893 eV 1 --> A + e(157 -157) = 71.08138 eV 1 --> A + e(158 -158) = 71.20461 eV 1 --> A + e(159 -159) = 71.28722 eV 1 --> A + e(160 -160) = 71.55934 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.50000, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.51010 eV 1 --> A + e( 2 - 3) = -5.50644 eV 2 --> 2 A + e( 4 - 4) = -4.18484 eV 1 --> A + e( 5 - 5) = -2.50007 eV 1 --> A + e( 6 - 6) = -1.37021 eV 1 --> A + e( 7 - 8) = -0.35667 eV 2 --> 2 A + e( 9 - 10) = 2.20292 eV 2 --> 2 A + e( 11 - 11) = 2.92482 eV 1 --> A + e( 12 - 12) = 3.94996 eV 1 --> A + e( 13 - 13) = 4.31707 eV 1 --> A + e( 14 - 15) = 4.79853 eV 2 --> 2 A + e( 16 - 16) = 5.28180 eV 1 --> A + e( 17 - 17) = 5.51882 eV 1 --> A + e( 18 - 18) = 6.67445 eV 1 --> A + e( 19 - 19) = 6.87184 eV 1 --> A + e( 20 - 21) = 7.04702 eV 2 --> 2 A + e( 22 - 23) = 7.05776 eV 2 --> 2 A + e( 24 - 24) = 7.82944 eV 1 --> A + e( 25 - 25) = 8.69386 eV 1 --> A + e( 26 - 26) = 8.86479 eV 1 --> A + e( 27 - 28) = 8.92774 eV 2 --> 2 A + e( 29 - 29) = 9.76746 eV 1 --> A + e( 30 - 31) = 10.13108 eV 2 --> 2 A + e( 32 - 32) = 11.43524 eV 1 --> A + e( 33 - 34) = 19.10562 eV 2 --> 2 A + e( 35 - 35) = 20.47166 eV 1 --> A + e( 36 - 36) = 21.05748 eV 1 --> A + e( 37 - 37) = 21.18368 eV 1 --> A + e( 38 - 38) = 22.33086 eV 1 --> A + e( 39 - 40) = 22.40310 eV 2 --> 2 A + e( 41 - 41) = 22.43362 eV 1 --> A + e( 42 - 42) = 22.76838 eV 1 --> A + e( 43 - 43) = 23.19550 eV 1 --> A + e( 44 - 44) = 23.88215 eV 1 --> A + e( 45 - 46) = 23.99130 eV 2 --> 2 A + e( 47 - 48) = 24.19740 eV 2 --> 2 A + e( 49 - 50) = 24.60453 eV 2 --> 2 A + e( 51 - 52) = 24.88268 eV 2 --> 2 A + e( 53 - 53) = 25.25250 eV 1 --> A + e( 54 - 54) = 25.31788 eV 1 --> A + e( 55 - 55) = 25.84425 eV 1 --> A + e( 56 - 56) = 26.25154 eV 1 --> A + e( 57 - 58) = 26.48874 eV 2 --> 2 A + e( 59 - 59) = 26.68676 eV 1 --> A + e( 60 - 61) = 27.35708 eV 2 --> 2 A + e( 62 - 62) = 27.73442 eV 1 --> A + e( 63 - 63) = 27.78659 eV 1 --> A + e( 64 - 64) = 27.79401 eV 1 --> A + e( 65 - 65) = 30.50841 eV 1 --> A + e( 66 - 67) = 32.15192 eV 2 --> 2 A + e( 68 - 68) = 32.65952 eV 1 --> A + e( 69 - 69) = 33.72823 eV 1 --> A + e( 70 - 71) = 34.06088 eV 2 --> 2 A + e( 72 - 72) = 34.47073 eV 1 --> A + e( 73 - 73) = 34.57717 eV 1 --> A + e( 74 - 74) = 34.78891 eV 1 --> A + e( 75 - 76) = 35.24546 eV 2 --> 2 A + e( 77 - 77) = 35.73549 eV 1 --> A + e( 78 - 78) = 36.39004 eV 1 --> A + e( 79 - 80) = 36.44515 eV 2 --> 2 A + e( 81 - 81) = 37.51629 eV 1 --> A + e( 82 - 82) = 38.64414 eV 1 --> A + e( 83 - 83) = 39.38640 eV 1 --> A + e( 84 - 84) = 39.69014 eV 1 --> A + e( 85 - 86) = 40.56569 eV 2 --> 2 A + e( 87 - 88) = 41.09454 eV 2 --> 2 A + e( 89 - 90) = 44.18799 eV 2 --> 2 A + e( 91 - 92) = 45.49407 eV 2 --> 2 A + e( 93 - 93) = 46.30807 eV 1 --> A + e( 94 - 94) = 46.41173 eV 1 --> A + e( 95 - 95) = 46.46747 eV 1 --> A + e( 96 - 96) = 46.85628 eV 1 --> A + e( 97 - 97) = 46.98712 eV 1 --> A + e( 98 - 98) = 48.51969 eV 1 --> A + e( 99 -100) = 48.71544 eV 2 --> 2 A + e(101 -101) = 50.99302 eV 1 --> A + e(102 -102) = 52.42907 eV 1 --> A + e(103 -104) = 53.31498 eV 2 --> 2 A + e(105 -105) = 53.47850 eV 1 --> A + e(106 -107) = 53.48066 eV 2 --> 2 A + e(108 -108) = 53.69121 eV 1 --> A + e(109 -110) = 53.70431 eV 2 --> 2 A + e(111 -111) = 54.39085 eV 1 --> A + e(112 -112) = 54.54608 eV 1 --> A + e(113 -113) = 54.91187 eV 1 --> A + e(114 -115) = 55.29275 eV 2 --> 2 A + e(116 -117) = 55.45412 eV 2 --> 2 A + e(118 -118) = 55.51262 eV 1 --> A + e(119 -119) = 56.00956 eV 1 --> A + e(120 -120) = 57.67826 eV 1 --> A + e(121 -121) = 57.68489 eV 1 --> A + e(122 -122) = 57.97803 eV 1 --> A + e(123 -123) = 58.04726 eV 1 --> A + e(124 -125) = 58.09455 eV 2 --> 2 A + e(126 -126) = 58.37085 eV 1 --> A + e(127 -128) = 58.54898 eV 2 --> 2 A + e(129 -129) = 58.65664 eV 1 --> A + e(130 -131) = 60.07054 eV 2 --> 2 A + e(132 -132) = 60.76722 eV 1 --> A + e(133 -133) = 62.77885 eV 1 --> A + e(134 -135) = 63.65986 eV 2 --> 2 A + e(136 -136) = 64.42661 eV 1 --> A + e(137 -138) = 64.72251 eV 2 --> 2 A + e(139 -140) = 65.46180 eV 2 --> 2 A + e(141 -141) = 65.93773 eV 1 --> A + e(142 -142) = 66.83202 eV 1 --> A + e(143 -144) = 67.27055 eV 2 --> 2 A + e(145 -145) = 67.42864 eV 1 --> A + e(146 -147) = 67.93366 eV 2 --> 2 A + e(148 -148) = 67.93872 eV 1 --> A + e(149 -149) = 68.26130 eV 1 --> A + e(150 -150) = 68.27428 eV 1 --> A + e(151 -152) = 68.45233 eV 2 --> 2 A + e(153 -153) = 69.02823 eV 1 --> A + e(154 -154) = 69.76145 eV 1 --> A + e(155 -155) = 70.13296 eV 1 --> A + e(156 -156) = 70.48113 eV 1 --> A + e(157 -157) = 71.13515 eV 1 --> A + e(158 -158) = 71.18977 eV 1 --> A + e(159 -159) = 71.25738 eV 1 --> A + e(160 -160) = 71.54380 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17917, 0.50000, 0.07083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.50226 eV 1 --> A + e( 2 - 3) = -5.49871 eV 2 --> 2 A + e( 4 - 4) = -4.24958 eV 1 --> A + e( 5 - 5) = -2.42563 eV 1 --> A + e( 6 - 6) = -1.36283 eV 1 --> A + e( 7 - 8) = -0.39411 eV 2 --> 2 A + e( 9 - 10) = 2.24562 eV 2 --> 2 A + e( 11 - 11) = 2.92675 eV 1 --> A + e( 12 - 12) = 3.89070 eV 1 --> A + e( 13 - 13) = 4.32341 eV 1 --> A + e( 14 - 15) = 4.77380 eV 2 --> 2 A + e( 16 - 16) = 5.23132 eV 1 --> A + e( 17 - 17) = 5.59022 eV 1 --> A + e( 18 - 18) = 6.73884 eV 1 --> A + e( 19 - 19) = 6.87216 eV 1 --> A + e( 20 - 21) = 7.05817 eV 2 --> 2 A + e( 22 - 23) = 7.08482 eV 2 --> 2 A + e( 24 - 24) = 7.83135 eV 1 --> A + e( 25 - 25) = 8.64892 eV 1 --> A + e( 26 - 26) = 8.82794 eV 1 --> A + e( 27 - 28) = 8.86708 eV 2 --> 2 A + e( 29 - 29) = 9.81088 eV 1 --> A + e( 30 - 31) = 10.15886 eV 2 --> 2 A + e( 32 - 32) = 11.40009 eV 1 --> A + e( 33 - 34) = 19.14060 eV 2 --> 2 A + e( 35 - 35) = 20.52164 eV 1 --> A + e( 36 - 36) = 20.99363 eV 1 --> A + e( 37 - 37) = 21.12623 eV 1 --> A + e( 38 - 39) = 22.37161 eV 2 --> 2 A + e( 40 - 40) = 22.37362 eV 1 --> A + e( 41 - 41) = 22.39890 eV 1 --> A + e( 42 - 42) = 22.84581 eV 1 --> A + e( 43 - 43) = 23.22161 eV 1 --> A + e( 44 - 44) = 23.93761 eV 1 --> A + e( 45 - 46) = 24.01593 eV 2 --> 2 A + e( 47 - 48) = 24.16102 eV 2 --> 2 A + e( 49 - 50) = 24.62226 eV 2 --> 2 A + e( 51 - 52) = 24.89999 eV 2 --> 2 A + e( 53 - 53) = 25.23801 eV 1 --> A + e( 54 - 54) = 25.27126 eV 1 --> A + e( 55 - 55) = 25.87694 eV 1 --> A + e( 56 - 56) = 26.18321 eV 1 --> A + e( 57 - 58) = 26.46883 eV 2 --> 2 A + e( 59 - 59) = 26.62479 eV 1 --> A + e( 60 - 61) = 27.39793 eV 2 --> 2 A + e( 62 - 62) = 27.74291 eV 1 --> A + e( 63 - 63) = 27.74538 eV 1 --> A + e( 64 - 64) = 27.83609 eV 1 --> A + e( 65 - 65) = 30.55000 eV 1 --> A + e( 66 - 67) = 32.12692 eV 2 --> 2 A + e( 68 - 68) = 32.57062 eV 1 --> A + e( 69 - 69) = 33.75131 eV 1 --> A + e( 70 - 71) = 34.06370 eV 2 --> 2 A + e( 72 - 72) = 34.52114 eV 1 --> A + e( 73 - 73) = 34.59174 eV 1 --> A + e( 74 - 74) = 34.75247 eV 1 --> A + e( 75 - 76) = 35.23714 eV 2 --> 2 A + e( 77 - 77) = 35.77494 eV 1 --> A + e( 78 - 78) = 36.39324 eV 1 --> A + e( 79 - 80) = 36.44264 eV 2 --> 2 A + e( 81 - 81) = 37.57575 eV 1 --> A + e( 82 - 82) = 38.69252 eV 1 --> A + e( 83 - 83) = 39.37444 eV 1 --> A + e( 84 - 84) = 39.70187 eV 1 --> A + e( 85 - 86) = 40.48341 eV 2 --> 2 A + e( 87 - 88) = 41.03830 eV 2 --> 2 A + e( 89 - 90) = 44.30981 eV 2 --> 2 A + e( 91 - 92) = 45.54921 eV 2 --> 2 A + e( 93 - 93) = 46.32171 eV 1 --> A + e( 94 - 94) = 46.42215 eV 1 --> A + e( 95 - 95) = 46.45346 eV 1 --> A + e( 96 - 96) = 46.83718 eV 1 --> A + e( 97 - 97) = 47.00225 eV 1 --> A + e( 98 - 98) = 48.41498 eV 1 --> A + e( 99 -100) = 48.61385 eV 2 --> 2 A + e(101 -101) = 51.08804 eV 1 --> A + e(102 -102) = 52.43295 eV 1 --> A + e(103 -104) = 53.32206 eV 2 --> 2 A + e(105 -105) = 53.42470 eV 1 --> A + e(106 -107) = 53.59467 eV 2 --> 2 A + e(108 -109) = 53.65684 eV 2 --> 2 A + e(110 -110) = 53.67715 eV 1 --> A + e(111 -111) = 54.41733 eV 1 --> A + e(112 -112) = 54.54740 eV 1 --> A + e(113 -113) = 54.94304 eV 1 --> A + e(114 -115) = 55.29166 eV 2 --> 2 A + e(116 -117) = 55.43764 eV 2 --> 2 A + e(118 -118) = 55.59726 eV 1 --> A + e(119 -119) = 55.96949 eV 1 --> A + e(120 -120) = 57.69774 eV 1 --> A + e(121 -121) = 57.70358 eV 1 --> A + e(122 -122) = 57.89927 eV 1 --> A + e(123 -124) = 58.06633 eV 2 --> 2 A + e(125 -125) = 58.10719 eV 1 --> A + e(126 -126) = 58.32962 eV 1 --> A + e(127 -128) = 58.53962 eV 2 --> 2 A + e(129 -129) = 58.67755 eV 1 --> A + e(130 -131) = 60.02876 eV 2 --> 2 A + e(132 -132) = 60.52465 eV 1 --> A + e(133 -133) = 62.88262 eV 1 --> A + e(134 -135) = 63.76204 eV 2 --> 2 A + e(136 -136) = 64.50010 eV 1 --> A + e(137 -138) = 64.73386 eV 2 --> 2 A + e(139 -140) = 65.51725 eV 2 --> 2 A + e(141 -141) = 66.06649 eV 1 --> A + e(142 -142) = 66.78732 eV 1 --> A + e(143 -144) = 67.23323 eV 2 --> 2 A + e(145 -145) = 67.38007 eV 1 --> A + e(146 -147) = 67.95879 eV 2 --> 2 A + e(148 -148) = 67.96363 eV 1 --> A + e(149 -149) = 68.14173 eV 1 --> A + e(150 -150) = 68.22822 eV 1 --> A + e(151 -152) = 68.46654 eV 2 --> 2 A + e(153 -153) = 69.04800 eV 1 --> A + e(154 -154) = 69.63318 eV 1 --> A + e(155 -155) = 70.03814 eV 1 --> A + e(156 -156) = 70.41811 eV 1 --> A + e(157 -157) = 71.08874 eV 1 --> A + e(158 -158) = 71.19316 eV 1 --> A + e(159 -159) = 71.31484 eV 1 --> A + e(160 -160) = 71.52629 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.50000, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.49379 eV 1 --> A + e( 2 - 3) = -5.49037 eV 2 --> 2 A + e( 4 - 4) = -4.31398 eV 1 --> A + e( 5 - 5) = -2.35097 eV 1 --> A + e( 6 - 6) = -1.35489 eV 1 --> A + e( 7 - 8) = -0.43313 eV 2 --> 2 A + e( 9 - 10) = 2.28987 eV 2 --> 2 A + e( 11 - 11) = 2.92876 eV 1 --> A + e( 12 - 12) = 3.83260 eV 1 --> A + e( 13 - 13) = 4.32957 eV 1 --> A + e( 14 - 15) = 4.74853 eV 2 --> 2 A + e( 16 - 16) = 5.18225 eV 1 --> A + e( 17 - 17) = 5.66197 eV 1 --> A + e( 18 - 18) = 6.80339 eV 1 --> A + e( 19 - 19) = 6.87247 eV 1 --> A + e( 20 - 21) = 7.05832 eV 2 --> 2 A + e( 22 - 23) = 7.12443 eV 2 --> 2 A + e( 24 - 24) = 7.83341 eV 1 --> A + e( 25 - 25) = 8.60407 eV 1 --> A + e( 26 - 26) = 8.78861 eV 1 --> A + e( 27 - 28) = 8.80529 eV 2 --> 2 A + e( 29 - 29) = 9.85384 eV 1 --> A + e( 30 - 31) = 10.18578 eV 2 --> 2 A + e( 32 - 32) = 11.36251 eV 1 --> A + e( 33 - 34) = 19.17791 eV 2 --> 2 A + e( 35 - 35) = 20.57508 eV 1 --> A + e( 36 - 36) = 20.93004 eV 1 --> A + e( 37 - 37) = 21.06687 eV 1 --> A + e( 38 - 39) = 22.33927 eV 2 --> 2 A + e( 40 - 40) = 22.36414 eV 1 --> A + e( 41 - 41) = 22.41940 eV 1 --> A + e( 42 - 42) = 22.92366 eV 1 --> A + e( 43 - 43) = 23.24642 eV 1 --> A + e( 44 - 44) = 23.99487 eV 1 --> A + e( 45 - 46) = 24.03939 eV 2 --> 2 A + e( 47 - 48) = 24.12406 eV 2 --> 2 A + e( 49 - 50) = 24.64155 eV 2 --> 2 A + e( 51 - 52) = 24.91634 eV 2 --> 2 A + e( 53 - 53) = 25.22201 eV 1 --> A + e( 54 - 54) = 25.22456 eV 1 --> A + e( 55 - 55) = 25.91074 eV 1 --> A + e( 56 - 56) = 26.11415 eV 1 --> A + e( 57 - 58) = 26.45062 eV 2 --> 2 A + e( 59 - 59) = 26.55916 eV 1 --> A + e( 60 - 61) = 27.43846 eV 2 --> 2 A + e( 62 - 62) = 27.68848 eV 1 --> A + e( 63 - 63) = 27.75452 eV 1 --> A + e( 64 - 64) = 27.88300 eV 1 --> A + e( 65 - 65) = 30.59347 eV 1 --> A + e( 66 - 67) = 32.09955 eV 2 --> 2 A + e( 68 - 68) = 32.48367 eV 1 --> A + e( 69 - 69) = 33.77507 eV 1 --> A + e( 70 - 71) = 34.06675 eV 2 --> 2 A + e( 72 - 72) = 34.56810 eV 1 --> A + e( 73 - 73) = 34.60741 eV 1 --> A + e( 74 - 74) = 34.71517 eV 1 --> A + e( 75 - 76) = 35.22816 eV 2 --> 2 A + e( 77 - 77) = 35.81445 eV 1 --> A + e( 78 - 78) = 36.39606 eV 1 --> A + e( 79 - 80) = 36.43975 eV 2 --> 2 A + e( 81 - 81) = 37.63982 eV 1 --> A + e( 82 - 82) = 38.74434 eV 1 --> A + e( 83 - 83) = 39.36121 eV 1 --> A + e( 84 - 84) = 39.71388 eV 1 --> A + e( 85 - 86) = 40.40075 eV 2 --> 2 A + e( 87 - 88) = 40.97997 eV 2 --> 2 A + e( 89 - 90) = 44.43515 eV 2 --> 2 A + e( 91 - 92) = 45.60523 eV 2 --> 2 A + e( 93 - 93) = 46.33641 eV 1 --> A + e( 94 - 94) = 46.43343 eV 1 --> A + e( 95 - 95) = 46.44053 eV 1 --> A + e( 96 - 96) = 46.81665 eV 1 --> A + e( 97 - 97) = 47.01477 eV 1 --> A + e( 98 - 98) = 48.31069 eV 1 --> A + e( 99 -100) = 48.50962 eV 2 --> 2 A + e(101 -101) = 51.18220 eV 1 --> A + e(102 -102) = 52.43724 eV 1 --> A + e(103 -104) = 53.32921 eV 2 --> 2 A + e(105 -105) = 53.37478 eV 1 --> A + e(106 -107) = 53.60559 eV 2 --> 2 A + e(108 -108) = 53.66220 eV 1 --> A + e(109 -110) = 53.71092 eV 2 --> 2 A + e(111 -111) = 54.44579 eV 1 --> A + e(112 -112) = 54.55058 eV 1 --> A + e(113 -113) = 54.97166 eV 1 --> A + e(114 -115) = 55.29255 eV 2 --> 2 A + e(116 -117) = 55.42165 eV 2 --> 2 A + e(118 -118) = 55.68630 eV 1 --> A + e(119 -119) = 55.92647 eV 1 --> A + e(120 -120) = 57.71869 eV 1 --> A + e(121 -121) = 57.72357 eV 1 --> A + e(122 -122) = 57.81823 eV 1 --> A + e(123 -124) = 58.03567 eV 2 --> 2 A + e(125 -125) = 58.17003 eV 1 --> A + e(126 -126) = 58.28633 eV 1 --> A + e(127 -128) = 58.52933 eV 2 --> 2 A + e(129 -129) = 58.69645 eV 1 --> A + e(130 -131) = 59.98555 eV 2 --> 2 A + e(132 -132) = 60.28189 eV 1 --> A + e(133 -133) = 62.99080 eV 1 --> A + e(134 -135) = 63.86723 eV 2 --> 2 A + e(136 -136) = 64.57800 eV 1 --> A + e(137 -138) = 64.74617 eV 2 --> 2 A + e(139 -140) = 65.57638 eV 2 --> 2 A + e(141 -141) = 66.18025 eV 1 --> A + e(142 -142) = 66.73936 eV 1 --> A + e(143 -144) = 67.19485 eV 2 --> 2 A + e(145 -145) = 67.32428 eV 1 --> A + e(146 -147) = 67.98568 eV 2 --> 2 A + e(148 -148) = 67.98952 eV 1 --> A + e(149 -149) = 68.00040 eV 1 --> A + e(150 -150) = 68.19282 eV 1 --> A + e(151 -152) = 68.48232 eV 2 --> 2 A + e(153 -153) = 69.06841 eV 1 --> A + e(154 -154) = 69.51600 eV 1 --> A + e(155 -155) = 69.94889 eV 1 --> A + e(156 -156) = 70.35001 eV 1 --> A + e(157 -157) = 70.98457 eV 1 --> A + e(158 -158) = 71.25538 eV 1 --> A + e(159 -159) = 71.37645 eV 1 --> A + e(160 -160) = 71.50681 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18750, 0.50000, 0.06250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.48472 eV 1 --> A + e( 2 - 3) = -5.48147 eV 2 --> 2 A + e( 4 - 4) = -4.37788 eV 1 --> A + e( 5 - 5) = -2.27612 eV 1 --> A + e( 6 - 6) = -1.34633 eV 1 --> A + e( 7 - 8) = -0.47344 eV 2 --> 2 A + e( 9 - 10) = 2.33541 eV 2 --> 2 A + e( 11 - 11) = 2.93081 eV 1 --> A + e( 12 - 12) = 3.77435 eV 1 --> A + e( 13 - 13) = 4.33682 eV 1 --> A + e( 14 - 15) = 4.72303 eV 2 --> 2 A + e( 16 - 16) = 5.13325 eV 1 --> A + e( 17 - 17) = 5.73417 eV 1 --> A + e( 18 - 18) = 6.86833 eV 1 --> A + e( 19 - 19) = 6.87272 eV 1 --> A + e( 20 - 21) = 7.05810 eV 2 --> 2 A + e( 22 - 23) = 7.16572 eV 2 --> 2 A + e( 24 - 24) = 7.83558 eV 1 --> A + e( 25 - 25) = 8.55931 eV 1 --> A + e( 26 - 27) = 8.74193 eV 2 --> 2 A + e( 28 - 28) = 8.74672 eV 1 --> A + e( 29 - 29) = 9.89656 eV 1 --> A + e( 30 - 31) = 10.21177 eV 2 --> 2 A + e( 32 - 32) = 11.32193 eV 1 --> A + e( 33 - 34) = 19.21746 eV 2 --> 2 A + e( 35 - 35) = 20.63123 eV 1 --> A + e( 36 - 36) = 20.86709 eV 1 --> A + e( 37 - 37) = 21.00543 eV 1 --> A + e( 38 - 39) = 22.30630 eV 2 --> 2 A + e( 40 - 40) = 22.32935 eV 1 --> A + e( 41 - 41) = 22.46722 eV 1 --> A + e( 42 - 42) = 23.00189 eV 1 --> A + e( 43 - 43) = 23.27031 eV 1 --> A + e( 44 - 44) = 24.05225 eV 1 --> A + e( 45 - 46) = 24.06226 eV 2 --> 2 A + e( 47 - 48) = 24.08655 eV 2 --> 2 A + e( 49 - 50) = 24.66210 eV 2 --> 2 A + e( 51 - 52) = 24.93170 eV 2 --> 2 A + e( 53 - 53) = 25.17018 eV 1 --> A + e( 54 - 54) = 25.21220 eV 1 --> A + e( 55 - 55) = 25.94446 eV 1 --> A + e( 56 - 56) = 26.04507 eV 1 --> A + e( 57 - 58) = 26.43453 eV 2 --> 2 A + e( 59 - 59) = 26.49009 eV 1 --> A + e( 60 - 61) = 27.47872 eV 2 --> 2 A + e( 62 - 62) = 27.63070 eV 1 --> A + e( 63 - 63) = 27.76412 eV 1 --> A + e( 64 - 64) = 27.92692 eV 1 --> A + e( 65 - 65) = 30.64021 eV 1 --> A + e( 66 - 67) = 32.07065 eV 2 --> 2 A + e( 68 - 68) = 32.39685 eV 1 --> A + e( 69 - 69) = 33.79934 eV 1 --> A + e( 70 - 71) = 34.06974 eV 2 --> 2 A + e( 72 - 72) = 34.61256 eV 1 --> A + e( 73 - 73) = 34.62407 eV 1 --> A + e( 74 - 74) = 34.67808 eV 1 --> A + e( 75 - 76) = 35.21818 eV 2 --> 2 A + e( 77 - 77) = 35.85329 eV 1 --> A + e( 78 - 78) = 36.39817 eV 1 --> A + e( 79 - 80) = 36.43658 eV 2 --> 2 A + e( 81 - 81) = 37.70823 eV 1 --> A + e( 82 - 82) = 38.79829 eV 1 --> A + e( 83 - 83) = 39.34818 eV 1 --> A + e( 84 - 84) = 39.72595 eV 1 --> A + e( 85 - 86) = 40.31809 eV 2 --> 2 A + e( 87 - 88) = 40.91996 eV 2 --> 2 A + e( 89 - 90) = 44.56353 eV 2 --> 2 A + e( 91 - 92) = 45.66215 eV 2 --> 2 A + e( 93 - 93) = 46.35201 eV 1 --> A + e( 94 - 94) = 46.42853 eV 1 --> A + e( 95 - 95) = 46.44554 eV 1 --> A + e( 96 - 96) = 46.79483 eV 1 --> A + e( 97 - 97) = 47.02455 eV 1 --> A + e( 98 - 98) = 48.20691 eV 1 --> A + e( 99 -100) = 48.40288 eV 2 --> 2 A + e(101 -101) = 51.27550 eV 1 --> A + e(102 -102) = 52.44196 eV 1 --> A + e(103 -103) = 53.32927 eV 1 --> A + e(104 -105) = 53.33618 eV 2 --> 2 A + e(106 -107) = 53.55089 eV 2 --> 2 A + e(108 -108) = 53.64595 eV 1 --> A + e(109 -110) = 53.82810 eV 2 --> 2 A + e(111 -111) = 54.47591 eV 1 --> A + e(112 -112) = 54.55636 eV 1 --> A + e(113 -113) = 54.99671 eV 1 --> A + e(114 -115) = 55.29603 eV 2 --> 2 A + e(116 -117) = 55.40633 eV 2 --> 2 A + e(118 -118) = 55.77765 eV 1 --> A + e(119 -119) = 55.88022 eV 1 --> A + e(120 -120) = 57.73469 eV 1 --> A + e(121 -121) = 57.74106 eV 1 --> A + e(122 -122) = 57.74278 eV 1 --> A + e(123 -124) = 58.00339 eV 2 --> 2 A + e(125 -125) = 58.23499 eV 1 --> A + e(126 -126) = 58.24092 eV 1 --> A + e(127 -128) = 58.51801 eV 2 --> 2 A + e(129 -129) = 58.71862 eV 1 --> A + e(130 -131) = 59.94145 eV 2 --> 2 A + e(132 -132) = 60.03912 eV 1 --> A + e(133 -133) = 63.10294 eV 1 --> A + e(134 -135) = 63.97487 eV 2 --> 2 A + e(136 -136) = 64.66008 eV 1 --> A + e(137 -138) = 64.75922 eV 2 --> 2 A + e(139 -140) = 65.63893 eV 2 --> 2 A + e(141 -141) = 66.27820 eV 1 --> A + e(142 -142) = 66.68818 eV 1 --> A + e(143 -144) = 67.15630 eV 2 --> 2 A + e(145 -145) = 67.26048 eV 1 --> A + e(146 -146) = 67.85143 eV 1 --> A + e(147 -148) = 68.01412 eV 2 --> 2 A + e(149 -149) = 68.01668 eV 1 --> A + e(150 -150) = 68.15459 eV 1 --> A + e(151 -152) = 68.50004 eV 2 --> 2 A + e(153 -153) = 69.08306 eV 1 --> A + e(154 -154) = 69.41050 eV 1 --> A + e(155 -155) = 69.87046 eV 1 --> A + e(156 -156) = 70.27569 eV 1 --> A + e(157 -157) = 70.87752 eV 1 --> A + e(158 -158) = 71.32169 eV 1 --> A + e(159 -159) = 71.44200 eV 1 --> A + e(160 -160) = 71.48538 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.50000, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.47486 eV 1 --> A + e( 2 - 3) = -5.47183 eV 2 --> 2 A + e( 4 - 4) = -4.44127 eV 1 --> A + e( 5 - 5) = -2.20108 eV 1 --> A + e( 6 - 6) = -1.33696 eV 1 --> A + e( 7 - 8) = -0.51487 eV 2 --> 2 A + e( 9 - 10) = 2.38195 eV 2 --> 2 A + e( 11 - 11) = 2.93312 eV 1 --> A + e( 12 - 12) = 3.71661 eV 1 --> A + e( 13 - 13) = 4.34506 eV 1 --> A + e( 14 - 15) = 4.69753 eV 2 --> 2 A + e( 16 - 16) = 5.08503 eV 1 --> A + e( 17 - 17) = 5.80681 eV 1 --> A + e( 18 - 18) = 6.87302 eV 1 --> A + e( 19 - 19) = 6.93363 eV 1 --> A + e( 20 - 21) = 7.05744 eV 2 --> 2 A + e( 22 - 23) = 7.20853 eV 2 --> 2 A + e( 24 - 24) = 7.83800 eV 1 --> A + e( 25 - 25) = 8.51465 eV 1 --> A + e( 26 - 27) = 8.67861 eV 2 --> 2 A + e( 28 - 28) = 8.70277 eV 1 --> A + e( 29 - 29) = 9.93904 eV 1 --> A + e( 30 - 31) = 10.23704 eV 2 --> 2 A + e( 32 - 32) = 11.27974 eV 1 --> A + e( 33 - 34) = 19.25923 eV 2 --> 2 A + e( 35 - 35) = 20.69142 eV 1 --> A + e( 36 - 36) = 20.80479 eV 1 --> A + e( 37 - 37) = 20.94473 eV 1 --> A + e( 38 - 39) = 22.27285 eV 2 --> 2 A + e( 40 - 40) = 22.29453 eV 1 --> A + e( 41 - 41) = 22.51884 eV 1 --> A + e( 42 - 42) = 23.08050 eV 1 --> A + e( 43 - 43) = 23.29325 eV 1 --> A + e( 44 - 45) = 24.04888 eV 2 --> 2 A + e( 46 - 47) = 24.08429 eV 2 --> 2 A + e( 48 - 48) = 24.11328 eV 1 --> A + e( 49 - 50) = 24.68446 eV 2 --> 2 A + e( 51 - 52) = 24.94646 eV 2 --> 2 A + e( 53 - 53) = 25.11662 eV 1 --> A + e( 54 - 54) = 25.20097 eV 1 --> A + e( 55 - 55) = 25.97602 eV 1 --> A + e( 56 - 56) = 25.97867 eV 1 --> A + e( 57 - 57) = 26.41781 eV 1 --> A + e( 58 - 59) = 26.42068 eV 2 --> 2 A + e( 60 - 61) = 27.51861 eV 2 --> 2 A + e( 62 - 62) = 27.57210 eV 1 --> A + e( 63 - 63) = 27.77614 eV 1 --> A + e( 64 - 64) = 27.96755 eV 1 --> A + e( 65 - 65) = 30.69009 eV 1 --> A + e( 66 - 67) = 32.04033 eV 2 --> 2 A + e( 68 - 68) = 32.31167 eV 1 --> A + e( 69 - 69) = 33.82395 eV 1 --> A + e( 70 - 71) = 34.07389 eV 2 --> 2 A + e( 72 - 72) = 34.64120 eV 1 --> A + e( 73 - 73) = 34.64227 eV 1 --> A + e( 74 - 74) = 34.65452 eV 1 --> A + e( 75 - 76) = 35.20836 eV 2 --> 2 A + e( 77 - 77) = 35.89177 eV 1 --> A + e( 78 - 78) = 36.40037 eV 1 --> A + e( 79 - 80) = 36.43311 eV 2 --> 2 A + e( 81 - 81) = 37.78142 eV 1 --> A + e( 82 - 82) = 38.85754 eV 1 --> A + e( 83 - 83) = 39.33541 eV 1 --> A + e( 84 - 84) = 39.73829 eV 1 --> A + e( 85 - 86) = 40.23608 eV 2 --> 2 A + e( 87 - 88) = 40.85858 eV 2 --> 2 A + e( 89 - 90) = 44.69485 eV 2 --> 2 A + e( 91 - 92) = 45.71952 eV 2 --> 2 A + e( 93 - 93) = 46.36923 eV 1 --> A + e( 94 - 94) = 46.41750 eV 1 --> A + e( 95 - 95) = 46.45859 eV 1 --> A + e( 96 - 96) = 46.77185 eV 1 --> A + e( 97 - 97) = 47.03130 eV 1 --> A + e( 98 - 98) = 48.10370 eV 1 --> A + e( 99 -100) = 48.29475 eV 2 --> 2 A + e(101 -101) = 51.36798 eV 1 --> A + e(102 -102) = 52.44739 eV 1 --> A + e(103 -103) = 53.28853 eV 1 --> A + e(104 -105) = 53.34339 eV 2 --> 2 A + e(106 -107) = 53.49305 eV 2 --> 2 A + e(108 -108) = 53.62963 eV 1 --> A + e(109 -110) = 53.94559 eV 2 --> 2 A + e(111 -111) = 54.50833 eV 1 --> A + e(112 -112) = 54.56467 eV 1 --> A + e(113 -113) = 55.01897 eV 1 --> A + e(114 -115) = 55.30363 eV 2 --> 2 A + e(116 -117) = 55.39169 eV 2 --> 2 A + e(118 -118) = 55.83175 eV 1 --> A + e(119 -119) = 55.87222 eV 1 --> A + e(120 -120) = 57.65041 eV 1 --> A + e(121 -121) = 57.76475 eV 1 --> A + e(122 -122) = 57.77052 eV 1 --> A + e(123 -124) = 57.96969 eV 2 --> 2 A + e(125 -125) = 58.19538 eV 1 --> A + e(126 -126) = 58.30190 eV 1 --> A + e(127 -128) = 58.50572 eV 2 --> 2 A + e(129 -129) = 58.74496 eV 1 --> A + e(130 -130) = 59.79645 eV 1 --> A + e(131 -132) = 59.89656 eV 2 --> 2 A + e(133 -133) = 63.21874 eV 1 --> A + e(134 -135) = 64.08438 eV 2 --> 2 A + e(136 -136) = 64.74623 eV 1 --> A + e(137 -138) = 64.77363 eV 2 --> 2 A + e(139 -140) = 65.70446 eV 2 --> 2 A + e(141 -141) = 66.36023 eV 1 --> A + e(142 -142) = 66.63433 eV 1 --> A + e(143 -144) = 67.11830 eV 2 --> 2 A + e(145 -145) = 67.18831 eV 1 --> A + e(146 -146) = 67.69555 eV 1 --> A + e(147 -148) = 68.04434 eV 2 --> 2 A + e(149 -149) = 68.04514 eV 1 --> A + e(150 -150) = 68.11491 eV 1 --> A + e(151 -152) = 68.51975 eV 2 --> 2 A + e(153 -153) = 69.08174 eV 1 --> A + e(154 -154) = 69.31730 eV 1 --> A + e(155 -155) = 69.81462 eV 1 --> A + e(156 -156) = 70.19844 eV 1 --> A + e(157 -157) = 70.76816 eV 1 --> A + e(158 -158) = 71.39205 eV 1 --> A + e(159 -160) = 71.46208 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19583, 0.50000, 0.05417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.46452 eV 1 --> A + e( 2 - 3) = -5.46163 eV 2 --> 2 A + e( 4 - 4) = -4.50395 eV 1 --> A + e( 5 - 5) = -2.12590 eV 1 --> A + e( 6 - 6) = -1.32723 eV 1 --> A + e( 7 - 8) = -0.55721 eV 2 --> 2 A + e( 9 - 10) = 2.42922 eV 2 --> 2 A + e( 11 - 11) = 2.93541 eV 1 --> A + e( 12 - 12) = 3.65939 eV 1 --> A + e( 13 - 13) = 4.35340 eV 1 --> A + e( 14 - 15) = 4.67227 eV 2 --> 2 A + e( 16 - 16) = 5.03761 eV 1 --> A + e( 17 - 17) = 5.87946 eV 1 --> A + e( 18 - 18) = 6.87327 eV 1 --> A + e( 19 - 19) = 6.99924 eV 1 --> A + e( 20 - 21) = 7.05619 eV 2 --> 2 A + e( 22 - 23) = 7.25271 eV 2 --> 2 A + e( 24 - 24) = 7.84043 eV 1 --> A + e( 25 - 25) = 8.47010 eV 1 --> A + e( 26 - 27) = 8.61458 eV 2 --> 2 A + e( 28 - 28) = 8.65658 eV 1 --> A + e( 29 - 29) = 9.98104 eV 1 --> A + e( 30 - 31) = 10.26128 eV 2 --> 2 A + e( 32 - 32) = 11.23537 eV 1 --> A + e( 33 - 34) = 19.30293 eV 2 --> 2 A + e( 35 - 35) = 20.74278 eV 1 --> A + e( 36 - 36) = 20.75480 eV 1 --> A + e( 37 - 37) = 20.88103 eV 1 --> A + e( 38 - 39) = 22.23905 eV 2 --> 2 A + e( 40 - 40) = 22.25971 eV 1 --> A + e( 41 - 41) = 22.57311 eV 1 --> A + e( 42 - 42) = 23.15948 eV 1 --> A + e( 43 - 43) = 23.31478 eV 1 --> A + e( 44 - 45) = 24.01043 eV 2 --> 2 A + e( 46 - 47) = 24.10503 eV 2 --> 2 A + e( 48 - 48) = 24.17455 eV 1 --> A + e( 49 - 50) = 24.70832 eV 2 --> 2 A + e( 51 - 52) = 24.95985 eV 2 --> 2 A + e( 53 - 53) = 25.06084 eV 1 --> A + e( 54 - 54) = 25.19077 eV 1 --> A + e( 55 - 55) = 25.90681 eV 1 --> A + e( 56 - 56) = 26.01337 eV 1 --> A + e( 57 - 57) = 26.34253 eV 1 --> A + e( 58 - 59) = 26.40989 eV 2 --> 2 A + e( 60 - 60) = 27.50872 eV 1 --> A + e( 61 - 62) = 27.55730 eV 2 --> 2 A + e( 63 - 63) = 27.78829 eV 1 --> A + e( 64 - 64) = 28.00452 eV 1 --> A + e( 65 - 65) = 30.74147 eV 1 --> A + e( 66 - 67) = 32.00877 eV 2 --> 2 A + e( 68 - 68) = 32.22856 eV 1 --> A + e( 69 - 69) = 33.84875 eV 1 --> A + e( 70 - 71) = 34.07758 eV 2 --> 2 A + e( 72 - 72) = 34.60353 eV 1 --> A + e( 73 - 73) = 34.66115 eV 1 --> A + e( 74 - 74) = 34.69427 eV 1 --> A + e( 75 - 76) = 35.19733 eV 2 --> 2 A + e( 77 - 77) = 35.92981 eV 1 --> A + e( 78 - 78) = 36.40168 eV 1 --> A + e( 79 - 80) = 36.42952 eV 2 --> 2 A + e( 81 - 81) = 37.85893 eV 1 --> A + e( 82 - 82) = 38.92003 eV 1 --> A + e( 83 - 83) = 39.32265 eV 1 --> A + e( 84 - 84) = 39.75094 eV 1 --> A + e( 85 - 86) = 40.15437 eV 2 --> 2 A + e( 87 - 88) = 40.79602 eV 2 --> 2 A + e( 89 - 90) = 44.82871 eV 2 --> 2 A + e( 91 - 92) = 45.77664 eV 2 --> 2 A + e( 93 - 93) = 46.38708 eV 1 --> A + e( 94 - 94) = 46.40742 eV 1 --> A + e( 95 - 95) = 46.47255 eV 1 --> A + e( 96 - 96) = 46.74762 eV 1 --> A + e( 97 - 97) = 47.03464 eV 1 --> A + e( 98 - 98) = 48.00100 eV 1 --> A + e( 99 -100) = 48.18514 eV 2 --> 2 A + e(101 -101) = 51.45968 eV 1 --> A + e(102 -102) = 52.45330 eV 1 --> A + e(103 -103) = 53.25292 eV 1 --> A + e(104 -105) = 53.35026 eV 2 --> 2 A + e(106 -107) = 53.43246 eV 2 --> 2 A + e(108 -108) = 53.61229 eV 1 --> A + e(109 -110) = 54.06134 eV 2 --> 2 A + e(111 -111) = 54.54259 eV 1 --> A + e(112 -112) = 54.57543 eV 1 --> A + e(113 -113) = 55.03863 eV 1 --> A + e(114 -115) = 55.31587 eV 2 --> 2 A + e(116 -117) = 55.37762 eV 2 --> 2 A + e(118 -118) = 55.78018 eV 1 --> A + e(119 -119) = 55.96991 eV 1 --> A + e(120 -120) = 57.56508 eV 1 --> A + e(121 -121) = 57.78941 eV 1 --> A + e(122 -122) = 57.79410 eV 1 --> A + e(123 -124) = 57.93507 eV 2 --> 2 A + e(125 -125) = 58.14726 eV 1 --> A + e(126 -126) = 58.37036 eV 1 --> A + e(127 -128) = 58.49231 eV 2 --> 2 A + e(129 -129) = 58.77166 eV 1 --> A + e(130 -130) = 59.55395 eV 1 --> A + e(131 -132) = 59.85054 eV 2 --> 2 A + e(133 -133) = 63.33783 eV 1 --> A + e(134 -135) = 64.19522 eV 2 --> 2 A + e(136 -137) = 64.78884 eV 2 --> 2 A + e(138 -138) = 64.83594 eV 1 --> A + e(139 -140) = 65.77240 eV 2 --> 2 A + e(141 -141) = 66.42653 eV 1 --> A + e(142 -142) = 66.57717 eV 1 --> A + e(143 -144) = 67.08164 eV 2 --> 2 A + e(145 -145) = 67.10765 eV 1 --> A + e(146 -146) = 67.53192 eV 1 --> A + e(147 -147) = 68.07303 eV 1 --> A + e(148 -148) = 68.07472 eV 1 --> A + e(149 -150) = 68.07612 eV 2 --> 2 A + e(151 -152) = 68.54174 eV 2 --> 2 A + e(153 -153) = 69.05287 eV 1 --> A + e(154 -154) = 69.23662 eV 1 --> A + e(155 -155) = 69.79295 eV 1 --> A + e(156 -156) = 70.11517 eV 1 --> A + e(157 -157) = 70.65640 eV 1 --> A + e(158 -159) = 71.43695 eV 2 --> 2 A + e(160 -160) = 71.46627 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.50000, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.45355 eV 1 --> A + e( 2 - 3) = -5.45083 eV 2 --> 2 A + e( 4 - 4) = -4.56633 eV 1 --> A + e( 5 - 5) = -2.05057 eV 1 --> A + e( 6 - 6) = -1.31690 eV 1 --> A + e( 7 - 8) = -0.60043 eV 2 --> 2 A + e( 9 - 10) = 2.47691 eV 2 --> 2 A + e( 11 - 11) = 2.93775 eV 1 --> A + e( 12 - 12) = 3.60269 eV 1 --> A + e( 13 - 13) = 4.36225 eV 1 --> A + e( 14 - 15) = 4.64756 eV 2 --> 2 A + e( 16 - 16) = 4.99101 eV 1 --> A + e( 17 - 17) = 5.95296 eV 1 --> A + e( 18 - 18) = 6.87347 eV 1 --> A + e( 19 - 20) = 7.05421 eV 2 --> 2 A + e( 21 - 21) = 7.06523 eV 1 --> A + e( 22 - 23) = 7.29815 eV 2 --> 2 A + e( 24 - 24) = 7.84298 eV 1 --> A + e( 25 - 25) = 8.42568 eV 1 --> A + e( 26 - 27) = 8.55022 eV 2 --> 2 A + e( 28 - 28) = 8.60831 eV 1 --> A + e( 29 - 29) = 10.02298 eV 1 --> A + e( 30 - 31) = 10.28463 eV 2 --> 2 A + e( 32 - 32) = 11.18889 eV 1 --> A + e( 33 - 34) = 19.34856 eV 2 --> 2 A + e( 35 - 35) = 20.68179 eV 1 --> A + e( 36 - 36) = 20.81631 eV 1 --> A + e( 37 - 37) = 20.82126 eV 1 --> A + e( 38 - 39) = 22.20504 eV 2 --> 2 A + e( 40 - 40) = 22.22489 eV 1 --> A + e( 41 - 41) = 22.63004 eV 1 --> A + e( 42 - 42) = 23.23880 eV 1 --> A + e( 43 - 43) = 23.33562 eV 1 --> A + e( 44 - 45) = 23.97154 eV 2 --> 2 A + e( 46 - 47) = 24.12465 eV 2 --> 2 A + e( 48 - 48) = 24.23679 eV 1 --> A + e( 49 - 50) = 24.73368 eV 2 --> 2 A + e( 51 - 52) = 24.97227 eV 2 --> 2 A + e( 53 - 53) = 25.00319 eV 1 --> A + e( 54 - 54) = 25.18191 eV 1 --> A + e( 55 - 55) = 25.83783 eV 1 --> A + e( 56 - 56) = 26.04854 eV 1 --> A + e( 57 - 57) = 26.26447 eV 1 --> A + e( 58 - 59) = 26.40085 eV 2 --> 2 A + e( 60 - 60) = 27.44267 eV 1 --> A + e( 61 - 62) = 27.59609 eV 2 --> 2 A + e( 63 - 63) = 27.80065 eV 1 --> A + e( 64 - 64) = 28.03745 eV 1 --> A + e( 65 - 65) = 30.79498 eV 1 --> A + e( 66 - 67) = 31.97600 eV 2 --> 2 A + e( 68 - 68) = 32.14800 eV 1 --> A + e( 69 - 69) = 33.87361 eV 1 --> A + e( 70 - 71) = 34.08150 eV 2 --> 2 A + e( 72 - 72) = 34.56705 eV 1 --> A + e( 73 - 73) = 34.68106 eV 1 --> A + e( 74 - 74) = 34.73124 eV 1 --> A + e( 75 - 76) = 35.18563 eV 2 --> 2 A + e( 77 - 77) = 35.96737 eV 1 --> A + e( 78 - 78) = 36.40236 eV 1 --> A + e( 79 - 80) = 36.42541 eV 2 --> 2 A + e( 81 - 81) = 37.94075 eV 1 --> A + e( 82 - 82) = 38.98577 eV 1 --> A + e( 83 - 83) = 39.31055 eV 1 --> A + e( 84 - 84) = 39.76398 eV 1 --> A + e( 85 - 86) = 40.07347 eV 2 --> 2 A + e( 87 - 88) = 40.73270 eV 2 --> 2 A + e( 89 - 90) = 44.96489 eV 2 --> 2 A + e( 91 - 92) = 45.83360 eV 2 --> 2 A + e( 93 - 93) = 46.39825 eV 1 --> A + e( 94 - 94) = 46.40596 eV 1 --> A + e( 95 - 95) = 46.48743 eV 1 --> A + e( 96 - 96) = 46.72220 eV 1 --> A + e( 97 - 97) = 47.03456 eV 1 --> A + e( 98 - 98) = 47.89909 eV 1 --> A + e( 99 -100) = 48.07440 eV 2 --> 2 A + e(101 -101) = 51.55063 eV 1 --> A + e(102 -102) = 52.45981 eV 1 --> A + e(103 -103) = 53.22271 eV 1 --> A + e(104 -105) = 53.35677 eV 2 --> 2 A + e(106 -107) = 53.36949 eV 2 --> 2 A + e(108 -108) = 53.59425 eV 1 --> A + e(109 -110) = 54.17391 eV 2 --> 2 A + e(111 -111) = 54.57872 eV 1 --> A + e(112 -112) = 54.58854 eV 1 --> A + e(113 -113) = 55.05589 eV 1 --> A + e(114 -115) = 55.33460 eV 2 --> 2 A + e(116 -117) = 55.36402 eV 2 --> 2 A + e(118 -118) = 55.72587 eV 1 --> A + e(119 -119) = 56.07060 eV 1 --> A + e(120 -120) = 57.47904 eV 1 --> A + e(121 -121) = 57.81542 eV 1 --> A + e(122 -122) = 57.81882 eV 1 --> A + e(123 -124) = 57.89922 eV 2 --> 2 A + e(125 -125) = 58.09790 eV 1 --> A + e(126 -126) = 58.43998 eV 1 --> A + e(127 -128) = 58.47775 eV 2 --> 2 A + e(129 -129) = 58.79971 eV 1 --> A + e(130 -130) = 59.31175 eV 1 --> A + e(131 -132) = 59.80418 eV 2 --> 2 A + e(133 -133) = 63.45990 eV 1 --> A + e(134 -135) = 64.30696 eV 2 --> 2 A + e(136 -137) = 64.80504 eV 2 --> 2 A + e(138 -138) = 64.92908 eV 1 --> A + e(139 -140) = 65.84192 eV 2 --> 2 A + e(141 -141) = 66.47769 eV 1 --> A + e(142 -142) = 66.51712 eV 1 --> A + e(143 -143) = 67.01868 eV 1 --> A + e(144 -145) = 67.04737 eV 2 --> 2 A + e(146 -146) = 67.36423 eV 1 --> A + e(147 -147) = 68.02915 eV 1 --> A + e(148 -148) = 68.10591 eV 1 --> A + e(149 -150) = 68.10942 eV 2 --> 2 A + e(151 -152) = 68.56563 eV 2 --> 2 A + e(153 -153) = 68.99078 eV 1 --> A + e(154 -154) = 69.16838 eV 1 --> A + e(155 -155) = 69.81066 eV 1 --> A + e(156 -156) = 70.02691 eV 1 --> A + e(157 -157) = 70.54254 eV 1 --> A + e(158 -159) = 71.41027 eV 2 --> 2 A + e(160 -160) = 71.54429 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20417, 0.50000, 0.04583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.44197 eV 1 --> A + e( 2 - 3) = -5.43941 eV 2 --> 2 A + e( 4 - 4) = -4.62820 eV 1 --> A + e( 5 - 5) = -1.97514 eV 1 --> A + e( 6 - 6) = -1.30598 eV 1 --> A + e( 7 - 8) = -0.64436 eV 2 --> 2 A + e( 9 - 10) = 2.52475 eV 2 --> 2 A + e( 11 - 11) = 2.94014 eV 1 --> A + e( 12 - 12) = 3.54650 eV 1 --> A + e( 13 - 13) = 4.37158 eV 1 --> A + e( 14 - 15) = 4.62364 eV 2 --> 2 A + e( 16 - 16) = 4.94526 eV 1 --> A + e( 17 - 17) = 6.02689 eV 1 --> A + e( 18 - 18) = 6.87362 eV 1 --> A + e( 19 - 20) = 7.05132 eV 2 --> 2 A + e( 21 - 21) = 7.13156 eV 1 --> A + e( 22 - 23) = 7.34472 eV 2 --> 2 A + e( 24 - 24) = 7.84535 eV 1 --> A + e( 25 - 25) = 8.38139 eV 1 --> A + e( 26 - 27) = 8.48579 eV 2 --> 2 A + e( 28 - 28) = 8.55806 eV 1 --> A + e( 29 - 29) = 10.06463 eV 1 --> A + e( 30 - 31) = 10.30709 eV 2 --> 2 A + e( 32 - 32) = 11.14040 eV 1 --> A + e( 33 - 34) = 19.39599 eV 2 --> 2 A + e( 35 - 35) = 20.62147 eV 1 --> A + e( 36 - 36) = 20.75051 eV 1 --> A + e( 37 - 37) = 20.89068 eV 1 --> A + e( 38 - 39) = 22.17093 eV 2 --> 2 A + e( 40 - 40) = 22.19010 eV 1 --> A + e( 41 - 41) = 22.68954 eV 1 --> A + e( 42 - 42) = 23.31847 eV 1 --> A + e( 43 - 43) = 23.35531 eV 1 --> A + e( 44 - 45) = 23.93227 eV 2 --> 2 A + e( 46 - 47) = 24.14277 eV 2 --> 2 A + e( 48 - 48) = 24.29891 eV 1 --> A + e( 49 - 50) = 24.76053 eV 2 --> 2 A + e( 51 - 51) = 24.94381 eV 1 --> A + e( 52 - 53) = 24.98372 eV 2 --> 2 A + e( 54 - 54) = 25.17430 eV 1 --> A + e( 55 - 55) = 25.76891 eV 1 --> A + e( 56 - 56) = 26.08417 eV 1 --> A + e( 57 - 57) = 26.18386 eV 1 --> A + e( 58 - 59) = 26.39437 eV 2 --> 2 A + e( 60 - 60) = 27.37413 eV 1 --> A + e( 61 - 62) = 27.63415 eV 2 --> 2 A + e( 63 - 63) = 27.81319 eV 1 --> A + e( 64 - 64) = 28.06589 eV 1 --> A + e( 65 - 65) = 30.85050 eV 1 --> A + e( 66 - 67) = 31.94222 eV 2 --> 2 A + e( 68 - 68) = 32.07047 eV 1 --> A + e( 69 - 69) = 33.89841 eV 1 --> A + e( 70 - 71) = 34.08563 eV 2 --> 2 A + e( 72 - 72) = 34.53077 eV 1 --> A + e( 73 - 73) = 34.70160 eV 1 --> A + e( 74 - 74) = 34.76576 eV 1 --> A + e( 75 - 76) = 35.17324 eV 2 --> 2 A + e( 77 - 77) = 36.00439 eV 1 --> A + e( 78 - 78) = 36.40238 eV 1 --> A + e( 79 - 80) = 36.42097 eV 2 --> 2 A + e( 81 - 81) = 38.02678 eV 1 --> A + e( 82 - 82) = 39.05465 eV 1 --> A + e( 83 - 83) = 39.29885 eV 1 --> A + e( 84 - 84) = 39.77748 eV 1 --> A + e( 85 - 86) = 39.99357 eV 2 --> 2 A + e( 87 - 88) = 40.66879 eV 2 --> 2 A + e( 89 - 90) = 45.10320 eV 2 --> 2 A + e( 91 - 92) = 45.88971 eV 2 --> 2 A + e( 93 - 93) = 46.38996 eV 1 --> A + e( 94 - 94) = 46.42516 eV 1 --> A + e( 95 - 95) = 46.50323 eV 1 --> A + e( 96 - 96) = 46.69564 eV 1 --> A + e( 97 - 97) = 47.03071 eV 1 --> A + e( 98 - 98) = 47.79790 eV 1 --> A + e( 99 -100) = 47.96279 eV 2 --> 2 A + e(101 -101) = 51.64088 eV 1 --> A + e(102 -102) = 52.46696 eV 1 --> A + e(103 -103) = 53.19821 eV 1 --> A + e(104 -105) = 53.30459 eV 2 --> 2 A + e(106 -107) = 53.36276 eV 2 --> 2 A + e(108 -108) = 53.57510 eV 1 --> A + e(109 -110) = 54.28135 eV 2 --> 2 A + e(111 -111) = 54.60392 eV 1 --> A + e(112 -112) = 54.61668 eV 1 --> A + e(113 -113) = 55.07096 eV 1 --> A + e(114 -115) = 55.35069 eV 2 --> 2 A + e(116 -117) = 55.36174 eV 2 --> 2 A + e(118 -118) = 55.66887 eV 1 --> A + e(119 -119) = 56.17417 eV 1 --> A + e(120 -120) = 57.39257 eV 1 --> A + e(121 -121) = 57.84246 eV 1 --> A + e(122 -122) = 57.84366 eV 1 --> A + e(123 -124) = 57.86263 eV 2 --> 2 A + e(125 -125) = 58.04747 eV 1 --> A + e(126 -127) = 58.46199 eV 2 --> 2 A + e(128 -128) = 58.51035 eV 1 --> A + e(129 -129) = 58.82907 eV 1 --> A + e(130 -130) = 59.06993 eV 1 --> A + e(131 -132) = 59.75716 eV 2 --> 2 A + e(133 -133) = 63.58469 eV 1 --> A + e(134 -135) = 64.41913 eV 2 --> 2 A + e(136 -137) = 64.82225 eV 2 --> 2 A + e(138 -138) = 65.02542 eV 1 --> A + e(139 -140) = 65.91193 eV 2 --> 2 A + e(141 -141) = 66.45428 eV 1 --> A + e(142 -142) = 66.51461 eV 1 --> A + e(143 -143) = 66.92193 eV 1 --> A + e(144 -145) = 67.01673 eV 2 --> 2 A + e(146 -146) = 67.19153 eV 1 --> A + e(147 -147) = 67.98335 eV 1 --> A + e(148 -148) = 68.13854 eV 1 --> A + e(149 -150) = 68.14416 eV 2 --> 2 A + e(151 -152) = 68.59171 eV 2 --> 2 A + e(153 -153) = 68.89934 eV 1 --> A + e(154 -154) = 69.11215 eV 1 --> A + e(155 -155) = 69.86310 eV 1 --> A + e(156 -156) = 69.93215 eV 1 --> A + e(157 -157) = 70.42673 eV 1 --> A + e(158 -159) = 71.38211 eV 2 --> 2 A + e(160 -160) = 71.55420 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.50000, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.42975 eV 1 --> A + e( 2 - 3) = -5.42737 eV 2 --> 2 A + e( 4 - 4) = -4.68955 eV 1 --> A + e( 5 - 5) = -1.89963 eV 1 --> A + e( 6 - 6) = -1.29448 eV 1 --> A + e( 7 - 8) = -0.68888 eV 2 --> 2 A + e( 9 - 10) = 2.57242 eV 2 --> 2 A + e( 11 - 11) = 2.94255 eV 1 --> A + e( 12 - 12) = 3.49083 eV 1 --> A + e( 13 - 13) = 4.38142 eV 1 --> A + e( 14 - 15) = 4.60045 eV 2 --> 2 A + e( 16 - 16) = 4.90038 eV 1 --> A + e( 17 - 17) = 6.10124 eV 1 --> A + e( 18 - 18) = 6.87371 eV 1 --> A + e( 19 - 20) = 7.04729 eV 2 --> 2 A + e( 21 - 21) = 7.19788 eV 1 --> A + e( 22 - 23) = 7.39231 eV 2 --> 2 A + e( 24 - 24) = 7.84810 eV 1 --> A + e( 25 - 25) = 8.33724 eV 1 --> A + e( 26 - 27) = 8.42156 eV 2 --> 2 A + e( 28 - 28) = 8.50594 eV 1 --> A + e( 29 - 29) = 10.10599 eV 1 --> A + e( 30 - 31) = 10.32869 eV 2 --> 2 A + e( 32 - 32) = 11.08999 eV 1 --> A + e( 33 - 34) = 19.44511 eV 2 --> 2 A + e( 35 - 35) = 20.56168 eV 1 --> A + e( 36 - 36) = 20.68420 eV 1 --> A + e( 37 - 37) = 20.96295 eV 1 --> A + e( 38 - 39) = 22.13679 eV 2 --> 2 A + e( 40 - 40) = 22.15535 eV 1 --> A + e( 41 - 41) = 22.75149 eV 1 --> A + e( 42 - 42) = 23.37380 eV 1 --> A + e( 43 - 43) = 23.39845 eV 1 --> A + e( 44 - 45) = 23.89263 eV 2 --> 2 A + e( 46 - 47) = 24.15917 eV 2 --> 2 A + e( 48 - 48) = 24.36263 eV 1 --> A + e( 49 - 50) = 24.78884 eV 2 --> 2 A + e( 51 - 51) = 24.88284 eV 1 --> A + e( 52 - 53) = 24.99423 eV 2 --> 2 A + e( 54 - 54) = 25.16798 eV 1 --> A + e( 55 - 55) = 25.69902 eV 1 --> A + e( 56 - 56) = 26.10090 eV 1 --> A + e( 57 - 57) = 26.12025 eV 1 --> A + e( 58 - 59) = 26.39051 eV 2 --> 2 A + e( 60 - 60) = 27.30324 eV 1 --> A + e( 61 - 62) = 27.67007 eV 2 --> 2 A + e( 63 - 63) = 27.82590 eV 1 --> A + e( 64 - 64) = 28.08940 eV 1 --> A + e( 65 - 65) = 30.90790 eV 1 --> A + e( 66 - 67) = 31.90748 eV 2 --> 2 A + e( 68 - 68) = 31.99650 eV 1 --> A + e( 69 - 69) = 33.92304 eV 1 --> A + e( 70 - 71) = 34.08999 eV 2 --> 2 A + e( 72 - 72) = 34.49469 eV 1 --> A + e( 73 - 73) = 34.72355 eV 1 --> A + e( 74 - 74) = 34.79747 eV 1 --> A + e( 75 - 76) = 35.16017 eV 2 --> 2 A + e( 77 - 77) = 36.04079 eV 1 --> A + e( 78 - 78) = 36.40169 eV 1 --> A + e( 79 - 80) = 36.41616 eV 2 --> 2 A + e( 81 - 81) = 38.11691 eV 1 --> A + e( 82 - 82) = 39.12652 eV 1 --> A + e( 83 - 83) = 39.28762 eV 1 --> A + e( 84 - 84) = 39.79150 eV 1 --> A + e( 85 - 86) = 39.91484 eV 2 --> 2 A + e( 87 - 88) = 40.60446 eV 2 --> 2 A + e( 89 - 90) = 45.24345 eV 2 --> 2 A + e( 91 - 92) = 45.94449 eV 2 --> 2 A + e( 93 - 93) = 46.38250 eV 1 --> A + e( 94 - 94) = 46.44605 eV 1 --> A + e( 95 - 95) = 46.51998 eV 1 --> A + e( 96 - 96) = 46.66800 eV 1 --> A + e( 97 - 97) = 47.02199 eV 1 --> A + e( 98 - 98) = 47.69747 eV 1 --> A + e( 99 -100) = 47.85052 eV 2 --> 2 A + e(101 -101) = 51.73048 eV 1 --> A + e(102 -102) = 52.47481 eV 1 --> A + e(103 -103) = 53.17951 eV 1 --> A + e(104 -105) = 53.23817 eV 2 --> 2 A + e(106 -107) = 53.36805 eV 2 --> 2 A + e(108 -108) = 53.55582 eV 1 --> A + e(109 -110) = 54.38149 eV 2 --> 2 A + e(111 -111) = 54.62147 eV 1 --> A + e(112 -112) = 54.65643 eV 1 --> A + e(113 -113) = 55.08403 eV 1 --> A + e(114 -115) = 55.33739 eV 2 --> 2 A + e(116 -117) = 55.39946 eV 2 --> 2 A + e(118 -118) = 55.60924 eV 1 --> A + e(119 -119) = 56.28048 eV 1 --> A + e(120 -120) = 57.30597 eV 1 --> A + e(121 -122) = 57.82546 eV 2 --> 2 A + e(123 -123) = 57.86973 eV 1 --> A + e(124 -124) = 57.87056 eV 1 --> A + e(125 -125) = 57.99614 eV 1 --> A + e(126 -127) = 58.44495 eV 2 --> 2 A + e(128 -128) = 58.58105 eV 1 --> A + e(129 -129) = 58.82857 eV 1 --> A + e(130 -130) = 58.85968 eV 1 --> A + e(131 -132) = 59.70798 eV 2 --> 2 A + e(133 -133) = 63.71195 eV 1 --> A + e(134 -135) = 64.53123 eV 2 --> 2 A + e(136 -137) = 64.84048 eV 2 --> 2 A + e(138 -138) = 65.12470 eV 1 --> A + e(139 -140) = 65.98081 eV 2 --> 2 A + e(141 -141) = 66.38877 eV 1 --> A + e(142 -142) = 66.53834 eV 1 --> A + e(143 -143) = 66.81817 eV 1 --> A + e(144 -145) = 66.99129 eV 2 --> 2 A + e(146 -146) = 67.01435 eV 1 --> A + e(147 -147) = 67.93573 eV 1 --> A + e(148 -148) = 68.17123 eV 1 --> A + e(149 -150) = 68.18027 eV 2 --> 2 A + e(151 -152) = 68.61998 eV 2 --> 2 A + e(153 -153) = 68.78668 eV 1 --> A + e(154 -154) = 69.06727 eV 1 --> A + e(155 -155) = 69.83401 eV 1 --> A + e(156 -156) = 69.94108 eV 1 --> A + e(157 -157) = 70.30908 eV 1 --> A + e(158 -159) = 71.35266 eV 2 --> 2 A + e(160 -160) = 71.50860 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21250, 0.50000, 0.03750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.41691 eV 1 --> A + e( 2 - 3) = -5.41472 eV 2 --> 2 A + e( 4 - 4) = -4.75023 eV 1 --> A + e( 5 - 5) = -1.82406 eV 1 --> A + e( 6 - 6) = -1.28238 eV 1 --> A + e( 7 - 8) = -0.73387 eV 2 --> 2 A + e( 9 - 10) = 2.61965 eV 2 --> 2 A + e( 11 - 11) = 2.94497 eV 1 --> A + e( 12 - 12) = 3.43568 eV 1 --> A + e( 13 - 13) = 4.39174 eV 1 --> A + e( 14 - 15) = 4.57908 eV 2 --> 2 A + e( 16 - 16) = 4.85639 eV 1 --> A + e( 17 - 17) = 6.17644 eV 1 --> A + e( 18 - 18) = 6.87373 eV 1 --> A + e( 19 - 20) = 7.04188 eV 2 --> 2 A + e( 21 - 21) = 7.26484 eV 1 --> A + e( 22 - 23) = 7.44108 eV 2 --> 2 A + e( 24 - 24) = 7.85095 eV 1 --> A + e( 25 - 25) = 8.29326 eV 1 --> A + e( 26 - 27) = 8.35783 eV 2 --> 2 A + e( 28 - 28) = 8.45206 eV 1 --> A + e( 29 - 29) = 10.14717 eV 1 --> A + e( 30 - 31) = 10.34943 eV 2 --> 2 A + e( 32 - 32) = 11.03774 eV 1 --> A + e( 33 - 34) = 19.49582 eV 2 --> 2 A + e( 35 - 35) = 20.50273 eV 1 --> A + e( 36 - 36) = 20.61730 eV 1 --> A + e( 37 - 37) = 21.03794 eV 1 --> A + e( 38 - 39) = 22.10287 eV 2 --> 2 A + e( 40 - 40) = 22.12065 eV 1 --> A + e( 41 - 41) = 22.81581 eV 1 --> A + e( 42 - 42) = 23.39238 eV 1 --> A + e( 43 - 43) = 23.47874 eV 1 --> A + e( 44 - 45) = 23.85266 eV 2 --> 2 A + e( 46 - 47) = 24.17414 eV 2 --> 2 A + e( 48 - 48) = 24.42691 eV 1 --> A + e( 49 - 50) = 24.81853 eV 2 --> 2 A + e( 51 - 51) = 24.82041 eV 1 --> A + e( 52 - 53) = 25.00388 eV 2 --> 2 A + e( 54 - 54) = 25.16329 eV 1 --> A + e( 55 - 55) = 25.63027 eV 1 --> A + e( 56 - 56) = 26.01578 eV 1 --> A + e( 57 - 57) = 26.15677 eV 1 --> A + e( 58 - 59) = 26.38964 eV 2 --> 2 A + e( 60 - 60) = 27.23018 eV 1 --> A + e( 61 - 62) = 27.70673 eV 2 --> 2 A + e( 63 - 63) = 27.83875 eV 1 --> A + e( 64 - 64) = 28.10750 eV 1 --> A + e( 65 - 65) = 30.96707 eV 1 --> A + e( 66 - 67) = 31.87219 eV 2 --> 2 A + e( 68 - 68) = 31.92663 eV 1 --> A + e( 69 - 69) = 33.94742 eV 1 --> A + e( 70 - 71) = 34.09457 eV 2 --> 2 A + e( 72 - 72) = 34.45901 eV 1 --> A + e( 73 - 73) = 34.74649 eV 1 --> A + e( 74 - 74) = 34.82749 eV 1 --> A + e( 75 - 76) = 35.14643 eV 2 --> 2 A + e( 77 - 77) = 36.07651 eV 1 --> A + e( 78 - 78) = 36.40027 eV 1 --> A + e( 79 - 80) = 36.41152 eV 2 --> 2 A + e( 81 - 81) = 38.21103 eV 1 --> A + e( 82 - 82) = 39.20125 eV 1 --> A + e( 83 - 83) = 39.27852 eV 1 --> A + e( 84 - 84) = 39.80612 eV 1 --> A + e( 85 - 86) = 39.83741 eV 2 --> 2 A + e( 87 - 88) = 40.54026 eV 2 --> 2 A + e( 89 - 90) = 45.38551 eV 2 --> 2 A + e( 91 - 92) = 45.99808 eV 2 --> 2 A + e( 93 - 93) = 46.37583 eV 1 --> A + e( 94 - 94) = 46.46793 eV 1 --> A + e( 95 - 95) = 46.53768 eV 1 --> A + e( 96 - 96) = 46.63930 eV 1 --> A + e( 97 - 97) = 47.01006 eV 1 --> A + e( 98 - 98) = 47.59786 eV 1 --> A + e( 99 -100) = 47.73778 eV 2 --> 2 A + e(101 -101) = 51.81949 eV 1 --> A + e(102 -102) = 52.48341 eV 1 --> A + e(103 -103) = 53.16710 eV 1 --> A + e(104 -105) = 53.17108 eV 2 --> 2 A + e(106 -107) = 53.37247 eV 2 --> 2 A + e(108 -108) = 53.53600 eV 1 --> A + e(109 -110) = 54.47220 eV 2 --> 2 A + e(111 -111) = 54.64478 eV 1 --> A + e(112 -112) = 54.69795 eV 1 --> A + e(113 -113) = 55.09532 eV 1 --> A + e(114 -115) = 55.32399 eV 2 --> 2 A + e(116 -117) = 55.44992 eV 2 --> 2 A + e(118 -118) = 55.54705 eV 1 --> A + e(119 -119) = 56.38940 eV 1 --> A + e(120 -120) = 57.21946 eV 1 --> A + e(121 -122) = 57.78819 eV 2 --> 2 A + e(123 -123) = 57.89848 eV 1 --> A + e(124 -124) = 57.89868 eV 1 --> A + e(125 -125) = 57.94406 eV 1 --> A + e(126 -127) = 58.42657 eV 2 --> 2 A + e(128 -128) = 58.58783 eV 1 --> A + e(129 -129) = 58.65168 eV 1 --> A + e(130 -130) = 58.89149 eV 1 --> A + e(131 -132) = 59.65969 eV 2 --> 2 A + e(133 -133) = 63.84149 eV 1 --> A + e(134 -135) = 64.64332 eV 2 --> 2 A + e(136 -137) = 64.85973 eV 2 --> 2 A + e(138 -138) = 65.22669 eV 1 --> A + e(139 -140) = 66.04682 eV 2 --> 2 A + e(141 -141) = 66.32069 eV 1 --> A + e(142 -142) = 66.55002 eV 1 --> A + e(143 -143) = 66.70837 eV 1 --> A + e(144 -144) = 66.83317 eV 1 --> A + e(145 -146) = 66.97391 eV 2 --> 2 A + e(147 -147) = 67.88640 eV 1 --> A + e(148 -148) = 68.20688 eV 1 --> A + e(149 -150) = 68.21768 eV 2 --> 2 A + e(151 -152) = 68.65067 eV 2 --> 2 A + e(153 -153) = 68.65994 eV 1 --> A + e(154 -154) = 69.03288 eV 1 --> A + e(155 -155) = 69.73103 eV 1 --> A + e(156 -156) = 70.03630 eV 1 --> A + e(157 -157) = 70.18969 eV 1 --> A + e(158 -159) = 71.32231 eV 2 --> 2 A + e(160 -160) = 71.46238 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.50000, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.40345 eV 1 --> A + e( 2 - 3) = -5.40146 eV 2 --> 2 A + e( 4 - 4) = -4.81052 eV 1 --> A + e( 5 - 5) = -1.74868 eV 1 --> A + e( 6 - 6) = -1.26970 eV 1 --> A + e( 7 - 8) = -0.77924 eV 2 --> 2 A + e( 9 - 10) = 2.66605 eV 2 --> 2 A + e( 11 - 11) = 2.94738 eV 1 --> A + e( 12 - 12) = 3.38095 eV 1 --> A + e( 13 - 13) = 4.40255 eV 1 --> A + e( 14 - 15) = 4.55948 eV 2 --> 2 A + e( 16 - 16) = 4.81358 eV 1 --> A + e( 17 - 17) = 6.25163 eV 1 --> A + e( 18 - 18) = 6.87365 eV 1 --> A + e( 19 - 20) = 7.03479 eV 2 --> 2 A + e( 21 - 21) = 7.33208 eV 1 --> A + e( 22 - 23) = 7.49074 eV 2 --> 2 A + e( 24 - 24) = 7.85389 eV 1 --> A + e( 25 - 25) = 8.24944 eV 1 --> A + e( 26 - 27) = 8.29497 eV 2 --> 2 A + e( 28 - 28) = 8.39654 eV 1 --> A + e( 29 - 29) = 10.18791 eV 1 --> A + e( 30 - 31) = 10.36936 eV 2 --> 2 A + e( 32 - 32) = 10.98375 eV 1 --> A + e( 33 - 34) = 19.54800 eV 2 --> 2 A + e( 35 - 35) = 20.44447 eV 1 --> A + e( 36 - 36) = 20.54992 eV 1 --> A + e( 37 - 37) = 21.11551 eV 1 --> A + e( 38 - 39) = 22.06917 eV 2 --> 2 A + e( 40 - 40) = 22.08604 eV 1 --> A + e( 41 - 41) = 22.88238 eV 1 --> A + e( 42 - 42) = 23.40831 eV 1 --> A + e( 43 - 43) = 23.55953 eV 1 --> A + e( 44 - 45) = 23.81238 eV 2 --> 2 A + e( 46 - 47) = 24.18682 eV 2 --> 2 A + e( 48 - 48) = 24.49167 eV 1 --> A + e( 49 - 49) = 24.75665 eV 1 --> A + e( 50 - 51) = 24.84950 eV 2 --> 2 A + e( 52 - 53) = 25.01277 eV 2 --> 2 A + e( 54 - 54) = 25.15964 eV 1 --> A + e( 55 - 55) = 25.56159 eV 1 --> A + e( 56 - 56) = 25.92872 eV 1 --> A + e( 57 - 57) = 26.19228 eV 1 --> A + e( 58 - 59) = 26.39145 eV 2 --> 2 A + e( 60 - 60) = 27.15511 eV 1 --> A + e( 61 - 62) = 27.74228 eV 2 --> 2 A + e( 63 - 63) = 27.85173 eV 1 --> A + e( 64 - 64) = 28.12101 eV 1 --> A + e( 65 - 65) = 31.02789 eV 1 --> A + e( 66 - 67) = 31.83664 eV 2 --> 2 A + e( 68 - 68) = 31.86229 eV 1 --> A + e( 69 - 69) = 33.97147 eV 1 --> A + e( 70 - 71) = 34.09938 eV 2 --> 2 A + e( 72 - 72) = 34.42334 eV 1 --> A + e( 73 - 73) = 34.77039 eV 1 --> A + e( 74 - 74) = 34.85482 eV 1 --> A + e( 75 - 76) = 35.13201 eV 2 --> 2 A + e( 77 - 77) = 36.11048 eV 1 --> A + e( 78 - 78) = 36.39810 eV 1 --> A + e( 79 - 80) = 36.40652 eV 2 --> 2 A + e( 81 - 81) = 38.30899 eV 1 --> A + e( 82 - 82) = 39.26832 eV 1 --> A + e( 83 - 83) = 39.27869 eV 1 --> A + e( 84 - 85) = 39.76141 eV 2 --> 2 A + e( 86 - 86) = 39.82161 eV 1 --> A + e( 87 - 88) = 40.47591 eV 2 --> 2 A + e( 89 - 90) = 45.52922 eV 2 --> 2 A + e( 91 - 92) = 46.04943 eV 2 --> 2 A + e( 93 - 93) = 46.37001 eV 1 --> A + e( 94 - 94) = 46.49080 eV 1 --> A + e( 95 - 95) = 46.55635 eV 1 --> A + e( 96 - 96) = 46.60960 eV 1 --> A + e( 97 - 97) = 46.99385 eV 1 --> A + e( 98 - 98) = 47.49908 eV 1 --> A + e( 99 -100) = 47.62475 eV 2 --> 2 A + e(101 -101) = 51.90793 eV 1 --> A + e(102 -102) = 52.49279 eV 1 --> A + e(103 -104) = 53.10333 eV 2 --> 2 A + e(105 -105) = 53.16097 eV 1 --> A + e(106 -107) = 53.37583 eV 2 --> 2 A + e(108 -108) = 53.51570 eV 1 --> A + e(109 -110) = 54.55184 eV 2 --> 2 A + e(111 -111) = 54.66639 eV 1 --> A + e(112 -112) = 54.74120 eV 1 --> A + e(113 -113) = 55.10571 eV 1 --> A + e(114 -115) = 55.30999 eV 2 --> 2 A + e(116 -116) = 55.48236 eV 1 --> A + e(117 -118) = 55.51485 eV 2 --> 2 A + e(119 -119) = 56.49983 eV 1 --> A + e(120 -120) = 57.13328 eV 1 --> A + e(121 -122) = 57.75078 eV 2 --> 2 A + e(123 -123) = 57.89137 eV 1 --> A + e(124 -124) = 57.92737 eV 1 --> A + e(125 -125) = 57.92837 eV 1 --> A + e(126 -126) = 58.34771 eV 1 --> A + e(127 -128) = 58.40678 eV 2 --> 2 A + e(129 -129) = 58.72297 eV 1 --> A + e(130 -130) = 58.92443 eV 1 --> A + e(131 -132) = 59.61094 eV 2 --> 2 A + e(133 -133) = 63.97308 eV 1 --> A + e(134 -135) = 64.75515 eV 2 --> 2 A + e(136 -137) = 64.88002 eV 2 --> 2 A + e(138 -138) = 65.33114 eV 1 --> A + e(139 -140) = 66.10719 eV 2 --> 2 A + e(141 -141) = 66.25017 eV 1 --> A + e(142 -142) = 66.55065 eV 1 --> A + e(143 -143) = 66.59342 eV 1 --> A + e(144 -144) = 66.64840 eV 1 --> A + e(145 -146) = 66.96571 eV 2 --> 2 A + e(147 -147) = 67.83546 eV 1 --> A + e(148 -148) = 68.24401 eV 1 --> A + e(149 -150) = 68.25633 eV 2 --> 2 A + e(151 -151) = 68.52398 eV 1 --> A + e(152 -153) = 68.68410 eV 2 --> 2 A + e(154 -154) = 69.00795 eV 1 --> A + e(155 -155) = 69.62327 eV 1 --> A + e(156 -156) = 70.06862 eV 1 --> A + e(157 -157) = 70.14257 eV 1 --> A + e(158 -159) = 71.29143 eV 2 --> 2 A + e(160 -160) = 71.41569 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22083, 0.50000, 0.02917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.38936 eV 1 --> A + e( 2 - 3) = -5.38764 eV 2 --> 2 A + e( 4 - 4) = -4.87029 eV 1 --> A + e( 5 - 5) = -1.67308 eV 1 --> A + e( 6 - 6) = -1.25624 eV 1 --> A + e( 7 - 8) = -0.82493 eV 2 --> 2 A + e( 9 - 10) = 2.71130 eV 2 --> 2 A + e( 11 - 11) = 2.94991 eV 1 --> A + e( 12 - 12) = 3.32685 eV 1 --> A + e( 13 - 13) = 4.41392 eV 1 --> A + e( 14 - 15) = 4.54179 eV 2 --> 2 A + e( 16 - 16) = 4.77146 eV 1 --> A + e( 17 - 17) = 6.32723 eV 1 --> A + e( 18 - 18) = 6.87348 eV 1 --> A + e( 19 - 20) = 7.02579 eV 2 --> 2 A + e( 21 - 21) = 7.39961 eV 1 --> A + e( 22 - 23) = 7.54084 eV 2 --> 2 A + e( 24 - 24) = 7.85691 eV 1 --> A + e( 25 - 25) = 8.20579 eV 1 --> A + e( 26 - 27) = 8.23334 eV 2 --> 2 A + e( 28 - 28) = 8.33937 eV 1 --> A + e( 29 - 29) = 10.22831 eV 1 --> A + e( 30 - 31) = 10.38845 eV 2 --> 2 A + e( 32 - 32) = 10.92810 eV 1 --> A + e( 33 - 34) = 19.60148 eV 2 --> 2 A + e( 35 - 35) = 20.38691 eV 1 --> A + e( 36 - 36) = 20.48216 eV 1 --> A + e( 37 - 37) = 21.19601 eV 1 --> A + e( 38 - 39) = 22.03555 eV 2 --> 2 A + e( 40 - 40) = 22.05147 eV 1 --> A + e( 41 - 41) = 22.95111 eV 1 --> A + e( 42 - 42) = 23.42286 eV 1 --> A + e( 43 - 43) = 23.64037 eV 1 --> A + e( 44 - 45) = 23.77154 eV 2 --> 2 A + e( 46 - 47) = 24.19743 eV 2 --> 2 A + e( 48 - 48) = 24.55681 eV 1 --> A + e( 49 - 49) = 24.69173 eV 1 --> A + e( 50 - 51) = 24.88099 eV 2 --> 2 A + e( 52 - 53) = 25.02195 eV 2 --> 2 A + e( 54 - 54) = 25.15738 eV 1 --> A + e( 55 - 55) = 25.49302 eV 1 --> A + e( 56 - 56) = 25.83988 eV 1 --> A + e( 57 - 57) = 26.22962 eV 1 --> A + e( 58 - 59) = 26.39572 eV 2 --> 2 A + e( 60 - 60) = 27.07552 eV 1 --> A + e( 61 - 62) = 27.77605 eV 2 --> 2 A + e( 63 - 63) = 27.86642 eV 1 --> A + e( 64 - 64) = 28.12695 eV 1 --> A + e( 65 - 65) = 31.09040 eV 1 --> A + e( 66 - 67) = 31.80054 eV 2 --> 2 A + e( 68 - 68) = 31.80211 eV 1 --> A + e( 69 - 69) = 33.99514 eV 1 --> A + e( 70 - 71) = 34.10514 eV 2 --> 2 A + e( 72 - 72) = 34.38786 eV 1 --> A + e( 73 - 73) = 34.79523 eV 1 --> A + e( 74 - 74) = 34.87980 eV 1 --> A + e( 75 - 76) = 35.11660 eV 2 --> 2 A + e( 77 - 77) = 36.14465 eV 1 --> A + e( 78 - 78) = 36.39307 eV 1 --> A + e( 79 - 80) = 36.40067 eV 2 --> 2 A + e( 81 - 81) = 38.41068 eV 1 --> A + e( 82 - 82) = 39.25876 eV 1 --> A + e( 83 - 83) = 39.36034 eV 1 --> A + e( 84 - 85) = 39.68698 eV 2 --> 2 A + e( 86 - 86) = 39.83768 eV 1 --> A + e( 87 - 88) = 40.41166 eV 2 --> 2 A + e( 89 - 90) = 45.67449 eV 2 --> 2 A + e( 91 - 92) = 46.09815 eV 2 --> 2 A + e( 93 - 93) = 46.36477 eV 1 --> A + e( 94 - 94) = 46.51463 eV 1 --> A + e( 95 - 95) = 46.57600 eV 1 --> A + e( 96 - 96) = 46.57926 eV 1 --> A + e( 97 - 97) = 46.97327 eV 1 --> A + e( 98 - 98) = 47.40117 eV 1 --> A + e( 99 -100) = 47.51157 eV 2 --> 2 A + e(101 -101) = 51.99592 eV 1 --> A + e(102 -102) = 52.50314 eV 1 --> A + e(103 -104) = 53.03557 eV 2 --> 2 A + e(105 -105) = 53.16125 eV 1 --> A + e(106 -107) = 53.37791 eV 2 --> 2 A + e(108 -108) = 53.49499 eV 1 --> A + e(109 -110) = 54.61933 eV 2 --> 2 A + e(111 -111) = 54.68982 eV 1 --> A + e(112 -112) = 54.78649 eV 1 --> A + e(113 -113) = 55.11394 eV 1 --> A + e(114 -115) = 55.29515 eV 2 --> 2 A + e(116 -116) = 55.41524 eV 1 --> A + e(117 -118) = 55.59473 eV 2 --> 2 A + e(119 -119) = 56.61352 eV 1 --> A + e(120 -120) = 57.04761 eV 1 --> A + e(121 -122) = 57.71347 eV 2 --> 2 A + e(123 -123) = 57.83687 eV 1 --> A + e(124 -124) = 57.95719 eV 1 --> A + e(125 -125) = 57.95880 eV 1 --> A + e(126 -126) = 58.10838 eV 1 --> A + e(127 -128) = 58.38492 eV 2 --> 2 A + e(129 -129) = 58.79229 eV 1 --> A + e(130 -130) = 58.95919 eV 1 --> A + e(131 -132) = 59.56173 eV 2 --> 2 A + e(133 -133) = 64.10658 eV 1 --> A + e(134 -135) = 64.86595 eV 2 --> 2 A + e(136 -137) = 64.90151 eV 2 --> 2 A + e(138 -138) = 65.43797 eV 1 --> A + e(139 -140) = 66.15907 eV 2 --> 2 A + e(141 -141) = 66.17771 eV 1 --> A + e(142 -142) = 66.46044 eV 1 --> A + e(143 -143) = 66.47472 eV 1 --> A + e(144 -144) = 66.54128 eV 1 --> A + e(145 -146) = 66.96990 eV 2 --> 2 A + e(147 -147) = 67.78306 eV 1 --> A + e(148 -148) = 68.28272 eV 1 --> A + e(149 -150) = 68.29618 eV 2 --> 2 A + e(151 -151) = 68.38226 eV 1 --> A + e(152 -153) = 68.71963 eV 2 --> 2 A + e(154 -154) = 68.99163 eV 1 --> A + e(155 -155) = 69.51083 eV 1 --> A + e(156 -156) = 69.94599 eV 1 --> A + e(157 -157) = 70.25581 eV 1 --> A + e(158 -159) = 71.25936 eV 2 --> 2 A + e(160 -160) = 71.36868 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.50000, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.37464 eV 1 --> A + e( 2 - 3) = -5.37315 eV 2 --> 2 A + e( 4 - 4) = -4.92951 eV 1 --> A + e( 5 - 5) = -1.59753 eV 1 --> A + e( 6 - 6) = -1.24239 eV 1 --> A + e( 7 - 8) = -0.87085 eV 2 --> 2 A + e( 9 - 10) = 2.75502 eV 2 --> 2 A + e( 11 - 11) = 2.95222 eV 1 --> A + e( 12 - 12) = 3.27327 eV 1 --> A + e( 13 - 13) = 4.42570 eV 1 --> A + e( 14 - 15) = 4.52650 eV 2 --> 2 A + e( 16 - 16) = 4.73031 eV 1 --> A + e( 17 - 17) = 6.40324 eV 1 --> A + e( 18 - 18) = 6.87318 eV 1 --> A + e( 19 - 20) = 7.01422 eV 2 --> 2 A + e( 21 - 21) = 7.46741 eV 1 --> A + e( 22 - 23) = 7.59161 eV 2 --> 2 A + e( 24 - 24) = 7.86001 eV 1 --> A + e( 25 - 25) = 8.16232 eV 1 --> A + e( 26 - 27) = 8.17349 eV 2 --> 2 A + e( 28 - 28) = 8.28089 eV 1 --> A + e( 29 - 29) = 10.26838 eV 1 --> A + e( 30 - 31) = 10.40678 eV 2 --> 2 A + e( 32 - 32) = 10.87089 eV 1 --> A + e( 33 - 34) = 19.65624 eV 2 --> 2 A + e( 35 - 35) = 20.33005 eV 1 --> A + e( 36 - 36) = 20.41413 eV 1 --> A + e( 37 - 37) = 21.27838 eV 1 --> A + e( 38 - 39) = 22.00224 eV 2 --> 2 A + e( 40 - 40) = 22.01698 eV 1 --> A + e( 41 - 41) = 23.02187 eV 1 --> A + e( 42 - 42) = 23.43598 eV 1 --> A + e( 43 - 43) = 23.72145 eV 1 --> A + e( 44 - 45) = 23.73074 eV 2 --> 2 A + e( 46 - 47) = 24.20591 eV 2 --> 2 A + e( 48 - 48) = 24.62226 eV 1 --> A + e( 49 - 49) = 24.62563 eV 1 --> A + e( 50 - 51) = 24.91351 eV 2 --> 2 A + e( 52 - 53) = 25.03034 eV 2 --> 2 A + e( 54 - 54) = 25.15655 eV 1 --> A + e( 55 - 55) = 25.42456 eV 1 --> A + e( 56 - 56) = 25.74948 eV 1 --> A + e( 57 - 57) = 26.26735 eV 1 --> A + e( 58 - 59) = 26.40272 eV 2 --> 2 A + e( 60 - 60) = 26.99695 eV 1 --> A + e( 61 - 62) = 27.80835 eV 2 --> 2 A + e( 63 - 63) = 27.87965 eV 1 --> A + e( 64 - 64) = 28.12612 eV 1 --> A + e( 65 - 65) = 31.15421 eV 1 --> A + e( 66 - 66) = 31.74761 eV 1 --> A + e( 67 - 68) = 31.76437 eV 2 --> 2 A + e( 69 - 69) = 34.01837 eV 1 --> A + e( 70 - 71) = 34.11039 eV 2 --> 2 A + e( 72 - 72) = 34.35259 eV 1 --> A + e( 73 - 73) = 34.82099 eV 1 --> A + e( 74 - 74) = 34.90249 eV 1 --> A + e( 75 - 76) = 35.10083 eV 2 --> 2 A + e( 77 - 77) = 36.17794 eV 1 --> A + e( 78 - 78) = 36.38930 eV 1 --> A + e( 79 - 80) = 36.39446 eV 2 --> 2 A + e( 81 - 81) = 38.51595 eV 1 --> A + e( 82 - 82) = 39.24988 eV 1 --> A + e( 83 - 83) = 39.44272 eV 1 --> A + e( 84 - 85) = 39.61413 eV 2 --> 2 A + e( 86 - 86) = 39.85460 eV 1 --> A + e( 87 - 88) = 40.34773 eV 2 --> 2 A + e( 89 - 90) = 45.82117 eV 2 --> 2 A + e( 91 - 92) = 46.14405 eV 2 --> 2 A + e( 93 - 93) = 46.36016 eV 1 --> A + e( 94 - 94) = 46.53941 eV 1 --> A + e( 95 - 95) = 46.54768 eV 1 --> A + e( 96 - 96) = 46.59666 eV 1 --> A + e( 97 - 97) = 46.94827 eV 1 --> A + e( 98 - 98) = 47.30418 eV 1 --> A + e( 99 -100) = 47.39836 eV 2 --> 2 A + e(101 -101) = 52.08348 eV 1 --> A + e(102 -102) = 52.51426 eV 1 --> A + e(103 -104) = 52.96835 eV 2 --> 2 A + e(105 -105) = 53.16802 eV 1 --> A + e(106 -107) = 53.37855 eV 2 --> 2 A + e(108 -108) = 53.47391 eV 1 --> A + e(109 -110) = 54.67595 eV 2 --> 2 A + e(111 -111) = 54.71490 eV 1 --> A + e(112 -112) = 54.83308 eV 1 --> A + e(113 -113) = 55.12094 eV 1 --> A + e(114 -115) = 55.27920 eV 2 --> 2 A + e(116 -116) = 55.34575 eV 1 --> A + e(117 -118) = 55.68981 eV 2 --> 2 A + e(119 -119) = 56.72937 eV 1 --> A + e(120 -120) = 56.96264 eV 1 --> A + e(121 -122) = 57.67639 eV 2 --> 2 A + e(123 -123) = 57.78335 eV 1 --> A + e(124 -124) = 57.87000 eV 1 --> A + e(125 -125) = 57.98790 eV 1 --> A + e(126 -126) = 57.98991 eV 1 --> A + e(127 -128) = 58.36209 eV 2 --> 2 A + e(129 -129) = 58.86032 eV 1 --> A + e(130 -130) = 58.99423 eV 1 --> A + e(131 -132) = 59.51223 eV 2 --> 2 A + e(133 -133) = 64.24180 eV 1 --> A + e(134 -135) = 64.92393 eV 2 --> 2 A + e(136 -137) = 64.97587 eV 2 --> 2 A + e(138 -138) = 65.54658 eV 1 --> A + e(139 -139) = 66.10265 eV 1 --> A + e(140 -141) = 66.19983 eV 2 --> 2 A + e(142 -142) = 66.26963 eV 1 --> A + e(143 -143) = 66.35318 eV 1 --> A + e(144 -144) = 66.52258 eV 1 --> A + e(145 -146) = 66.98906 eV 2 --> 2 A + e(147 -147) = 67.72928 eV 1 --> A + e(148 -148) = 68.23703 eV 1 --> A + e(149 -149) = 68.32304 eV 1 --> A + e(150 -151) = 68.33707 eV 2 --> 2 A + e(152 -153) = 68.75775 eV 2 --> 2 A + e(154 -154) = 68.98290 eV 1 --> A + e(155 -155) = 69.39379 eV 1 --> A + e(156 -156) = 69.82175 eV 1 --> A + e(157 -157) = 70.37267 eV 1 --> A + e(158 -159) = 71.22689 eV 2 --> 2 A + e(160 -160) = 71.32154 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22917, 0.50000, 0.02083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.35931 eV 1 --> A + e( 2 - 3) = -5.35805 eV 2 --> 2 A + e( 4 - 4) = -4.98806 eV 1 --> A + e( 5 - 5) = -1.52204 eV 1 --> A + e( 6 - 6) = -1.22794 eV 1 --> A + e( 7 - 8) = -0.91693 eV 2 --> 2 A + e( 9 - 10) = 2.79683 eV 2 --> 2 A + e( 11 - 11) = 2.95446 eV 1 --> A + e( 12 - 12) = 3.22022 eV 1 --> A + e( 13 - 13) = 4.43798 eV 1 --> A + e( 14 - 15) = 4.51399 eV 2 --> 2 A + e( 16 - 16) = 4.69017 eV 1 --> A + e( 17 - 17) = 6.47989 eV 1 --> A + e( 18 - 18) = 6.87275 eV 1 --> A + e( 19 - 20) = 6.99979 eV 2 --> 2 A + e( 21 - 21) = 7.53558 eV 1 --> A + e( 22 - 23) = 7.64298 eV 2 --> 2 A + e( 24 - 24) = 7.86318 eV 1 --> A + e( 25 - 26) = 8.11585 eV 2 --> 2 A + e( 27 - 27) = 8.11905 eV 1 --> A + e( 28 - 28) = 8.22109 eV 1 --> A + e( 29 - 29) = 10.30817 eV 1 --> A + e( 30 - 31) = 10.42435 eV 2 --> 2 A + e( 32 - 32) = 10.81220 eV 1 --> A + e( 33 - 34) = 19.71213 eV 2 --> 2 A + e( 35 - 35) = 20.27444 eV 1 --> A + e( 36 - 36) = 20.34590 eV 1 --> A + e( 37 - 37) = 21.36294 eV 1 --> A + e( 38 - 39) = 21.96929 eV 2 --> 2 A + e( 40 - 40) = 21.98259 eV 1 --> A + e( 41 - 41) = 23.09456 eV 1 --> A + e( 42 - 42) = 23.44843 eV 1 --> A + e( 43 - 44) = 23.68971 eV 2 --> 2 A + e( 45 - 45) = 23.80276 eV 1 --> A + e( 46 - 47) = 24.21220 eV 2 --> 2 A + e( 48 - 48) = 24.55852 eV 1 --> A + e( 49 - 49) = 24.68794 eV 1 --> A + e( 50 - 51) = 24.94549 eV 2 --> 2 A + e( 52 - 53) = 25.03980 eV 2 --> 2 A + e( 54 - 54) = 25.15732 eV 1 --> A + e( 55 - 55) = 25.35692 eV 1 --> A + e( 56 - 56) = 25.65767 eV 1 --> A + e( 57 - 57) = 26.30549 eV 1 --> A + e( 58 - 59) = 26.41241 eV 2 --> 2 A + e( 60 - 60) = 26.91686 eV 1 --> A + e( 61 - 62) = 27.83903 eV 2 --> 2 A + e( 63 - 63) = 27.89299 eV 1 --> A + e( 64 - 64) = 28.11811 eV 1 --> A + e( 65 - 65) = 31.21936 eV 1 --> A + e( 66 - 66) = 31.69927 eV 1 --> A + e( 67 - 68) = 31.72835 eV 2 --> 2 A + e( 69 - 69) = 34.04114 eV 1 --> A + e( 70 - 71) = 34.11587 eV 2 --> 2 A + e( 72 - 72) = 34.31763 eV 1 --> A + e( 73 - 73) = 34.84764 eV 1 --> A + e( 74 - 74) = 34.92322 eV 1 --> A + e( 75 - 76) = 35.08440 eV 2 --> 2 A + e( 77 - 77) = 36.21028 eV 1 --> A + e( 78 - 78) = 36.38476 eV 1 --> A + e( 79 - 80) = 36.38789 eV 2 --> 2 A + e( 81 - 81) = 38.62465 eV 1 --> A + e( 82 - 82) = 39.24254 eV 1 --> A + e( 83 - 83) = 39.52735 eV 1 --> A + e( 84 - 85) = 39.54297 eV 2 --> 2 A + e( 86 - 86) = 39.87246 eV 1 --> A + e( 87 - 88) = 40.28425 eV 2 --> 2 A + e( 89 - 90) = 45.96916 eV 2 --> 2 A + e( 91 - 92) = 46.18677 eV 2 --> 2 A + e( 93 - 93) = 46.35612 eV 1 --> A + e( 94 - 94) = 46.51525 eV 1 --> A + e( 95 - 95) = 46.56513 eV 1 --> A + e( 96 - 96) = 46.61834 eV 1 --> A + e( 97 - 97) = 46.91928 eV 1 --> A + e( 98 - 98) = 47.20812 eV 1 --> A + e( 99 -100) = 47.28525 eV 2 --> 2 A + e(101 -101) = 52.17069 eV 1 --> A + e(102 -102) = 52.52635 eV 1 --> A + e(103 -104) = 52.90217 eV 2 --> 2 A + e(105 -105) = 53.18145 eV 1 --> A + e(106 -107) = 53.37755 eV 2 --> 2 A + e(108 -108) = 53.45252 eV 1 --> A + e(109 -110) = 54.72293 eV 2 --> 2 A + e(111 -111) = 54.74357 eV 1 --> A + e(112 -112) = 54.88129 eV 1 --> A + e(113 -113) = 55.12687 eV 1 --> A + e(114 -115) = 55.26182 eV 2 --> 2 A + e(116 -116) = 55.27398 eV 1 --> A + e(117 -118) = 55.79830 eV 2 --> 2 A + e(119 -119) = 56.84722 eV 1 --> A + e(120 -120) = 56.87853 eV 1 --> A + e(121 -121) = 57.63275 eV 1 --> A + e(122 -123) = 57.63965 eV 2 --> 2 A + e(124 -124) = 57.72959 eV 1 --> A + e(125 -125) = 58.01947 eV 1 --> A + e(126 -126) = 58.02347 eV 1 --> A + e(127 -128) = 58.33763 eV 2 --> 2 A + e(129 -129) = 58.92667 eV 1 --> A + e(130 -130) = 59.03021 eV 1 --> A + e(131 -132) = 59.46261 eV 2 --> 2 A + e(133 -133) = 64.37861 eV 1 --> A + e(134 -135) = 64.94744 eV 2 --> 2 A + e(136 -137) = 65.08480 eV 2 --> 2 A + e(138 -138) = 65.65685 eV 1 --> A + e(139 -139) = 66.02552 eV 1 --> A + e(140 -140) = 66.07630 eV 1 --> A + e(141 -142) = 66.22786 eV 2 --> 2 A + e(143 -143) = 66.22978 eV 1 --> A + e(144 -144) = 66.49503 eV 1 --> A + e(145 -146) = 67.02453 eV 2 --> 2 A + e(147 -147) = 67.67430 eV 1 --> A + e(148 -148) = 68.09017 eV 1 --> A + e(149 -149) = 68.36580 eV 1 --> A + e(150 -151) = 68.37899 eV 2 --> 2 A + e(152 -153) = 68.79852 eV 2 --> 2 A + e(154 -154) = 68.98089 eV 1 --> A + e(155 -155) = 69.27224 eV 1 --> A + e(156 -156) = 69.69598 eV 1 --> A + e(157 -157) = 70.49068 eV 1 --> A + e(158 -159) = 71.19431 eV 2 --> 2 A + e(160 -160) = 71.27438 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.50000, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.34321 eV 1 --> A + e( 2 - 3) = -5.34219 eV 2 --> 2 A + e( 4 - 4) = -5.04620 eV 1 --> A + e( 5 - 5) = -1.44709 eV 1 --> A + e( 6 - 6) = -1.21291 eV 1 --> A + e( 7 - 8) = -0.96280 eV 2 --> 2 A + e( 9 - 10) = 2.83647 eV 2 --> 2 A + e( 11 - 11) = 2.95661 eV 1 --> A + e( 12 - 12) = 3.16799 eV 1 --> A + e( 13 - 13) = 4.45088 eV 1 --> A + e( 14 - 15) = 4.50464 eV 2 --> 2 A + e( 16 - 16) = 4.65132 eV 1 --> A + e( 17 - 17) = 6.55682 eV 1 --> A + e( 18 - 18) = 6.87241 eV 1 --> A + e( 19 - 20) = 6.98221 eV 2 --> 2 A + e( 21 - 21) = 7.60441 eV 1 --> A + e( 22 - 23) = 7.69506 eV 2 --> 2 A + e( 24 - 24) = 7.86651 eV 1 --> A + e( 25 - 26) = 8.06103 eV 2 --> 2 A + e( 27 - 27) = 8.07632 eV 1 --> A + e( 28 - 28) = 8.16059 eV 1 --> A + e( 29 - 29) = 10.34767 eV 1 --> A + e( 30 - 31) = 10.44126 eV 2 --> 2 A + e( 32 - 32) = 10.75219 eV 1 --> A + e( 33 - 34) = 19.76964 eV 2 --> 2 A + e( 35 - 35) = 20.21914 eV 1 --> A + e( 36 - 36) = 20.27808 eV 1 --> A + e( 37 - 37) = 21.44975 eV 1 --> A + e( 38 - 39) = 21.93709 eV 2 --> 2 A + e( 40 - 40) = 21.94816 eV 1 --> A + e( 41 - 41) = 23.16995 eV 1 --> A + e( 42 - 42) = 23.45857 eV 1 --> A + e( 43 - 44) = 23.64928 eV 2 --> 2 A + e( 45 - 45) = 23.88404 eV 1 --> A + e( 46 - 47) = 24.21652 eV 2 --> 2 A + e( 48 - 48) = 24.49153 eV 1 --> A + e( 49 - 49) = 24.75445 eV 1 --> A + e( 50 - 51) = 24.97497 eV 2 --> 2 A + e( 52 - 53) = 25.05313 eV 2 --> 2 A + e( 54 - 54) = 25.16030 eV 1 --> A + e( 55 - 55) = 25.28981 eV 1 --> A + e( 56 - 56) = 25.56472 eV 1 --> A + e( 57 - 57) = 26.34423 eV 1 --> A + e( 58 - 59) = 26.42612 eV 2 --> 2 A + e( 60 - 60) = 26.83571 eV 1 --> A + e( 61 - 62) = 27.86759 eV 2 --> 2 A + e( 63 - 63) = 27.90738 eV 1 --> A + e( 64 - 64) = 28.10259 eV 1 --> A + e( 65 - 65) = 31.28575 eV 1 --> A + e( 66 - 66) = 31.65704 eV 1 --> A + e( 67 - 68) = 31.69360 eV 2 --> 2 A + e( 69 - 69) = 34.06349 eV 1 --> A + e( 70 - 71) = 34.12170 eV 2 --> 2 A + e( 72 - 72) = 34.28430 eV 1 --> A + e( 73 - 73) = 34.87552 eV 1 --> A + e( 74 - 74) = 34.94149 eV 1 --> A + e( 75 - 76) = 35.06780 eV 2 --> 2 A + e( 77 - 77) = 36.24192 eV 1 --> A + e( 78 - 78) = 36.38021 eV 1 --> A + e( 79 - 80) = 36.38264 eV 2 --> 2 A + e( 81 - 81) = 38.73735 eV 1 --> A + e( 82 - 82) = 39.23543 eV 1 --> A + e( 83 - 84) = 39.47415 eV 2 --> 2 A + e( 85 - 85) = 39.61491 eV 1 --> A + e( 86 - 86) = 39.89079 eV 1 --> A + e( 87 - 88) = 40.22202 eV 2 --> 2 A + e( 89 - 90) = 46.11849 eV 2 --> 2 A + e( 91 - 92) = 46.22636 eV 2 --> 2 A + e( 93 - 93) = 46.35160 eV 1 --> A + e( 94 - 94) = 46.48264 eV 1 --> A + e( 95 - 95) = 46.59217 eV 1 --> A + e( 96 - 96) = 46.64106 eV 1 --> A + e( 97 - 97) = 46.88556 eV 1 --> A + e( 98 - 98) = 47.11304 eV 1 --> A + e( 99 -100) = 47.17245 eV 2 --> 2 A + e(101 -101) = 52.25747 eV 1 --> A + e(102 -102) = 52.53965 eV 1 --> A + e(103 -104) = 52.83764 eV 2 --> 2 A + e(105 -105) = 53.20123 eV 1 --> A + e(106 -107) = 53.37552 eV 2 --> 2 A + e(108 -108) = 53.43113 eV 1 --> A + e(109 -110) = 54.76435 eV 2 --> 2 A + e(111 -111) = 54.77138 eV 1 --> A + e(112 -112) = 54.93149 eV 1 --> A + e(113 -113) = 55.13173 eV 1 --> A + e(114 -114) = 55.20244 eV 1 --> A + e(115 -116) = 55.24306 eV 2 --> 2 A + e(117 -118) = 55.91832 eV 2 --> 2 A + e(119 -119) = 56.79540 eV 1 --> A + e(120 -120) = 56.96728 eV 1 --> A + e(121 -121) = 57.39684 eV 1 --> A + e(122 -123) = 57.60415 eV 2 --> 2 A + e(124 -124) = 57.67582 eV 1 --> A + e(125 -125) = 58.05371 eV 1 --> A + e(126 -126) = 58.05574 eV 1 --> A + e(127 -128) = 58.31349 eV 2 --> 2 A + e(129 -129) = 58.99094 eV 1 --> A + e(130 -130) = 59.06705 eV 1 --> A + e(131 -132) = 59.41239 eV 2 --> 2 A + e(133 -133) = 64.51687 eV 1 --> A + e(134 -135) = 64.97206 eV 2 --> 2 A + e(136 -137) = 65.19282 eV 2 --> 2 A + e(138 -138) = 65.76902 eV 1 --> A + e(139 -139) = 65.88187 eV 1 --> A + e(140 -140) = 65.94704 eV 1 --> A + e(141 -141) = 66.10552 eV 1 --> A + e(142 -143) = 66.24362 eV 2 --> 2 A + e(144 -144) = 66.45859 eV 1 --> A + e(145 -146) = 67.07650 eV 2 --> 2 A + e(147 -147) = 67.61909 eV 1 --> A + e(148 -148) = 67.94464 eV 1 --> A + e(149 -149) = 68.40962 eV 1 --> A + e(150 -151) = 68.42252 eV 2 --> 2 A + e(152 -153) = 68.84238 eV 2 --> 2 A + e(154 -154) = 68.98410 eV 1 --> A + e(155 -155) = 69.14711 eV 1 --> A + e(156 -156) = 69.56871 eV 1 --> A + e(157 -157) = 70.60787 eV 1 --> A + e(158 -159) = 71.16233 eV 2 --> 2 A + e(160 -160) = 71.22762 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23750, 0.50000, 0.01250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.32674 eV 1 --> A + e( 2 - 3) = -5.32587 eV 2 --> 2 A + e( 4 - 4) = -5.10380 eV 1 --> A + e( 5 - 5) = -1.37185 eV 1 --> A + e( 6 - 6) = -1.19773 eV 1 --> A + e( 7 - 8) = -1.00890 eV 2 --> 2 A + e( 9 - 10) = 2.87323 eV 2 --> 2 A + e( 11 - 11) = 2.95887 eV 1 --> A + e( 12 - 12) = 3.11654 eV 1 --> A + e( 13 - 13) = 4.46436 eV 1 --> A + e( 14 - 15) = 4.49884 eV 2 --> 2 A + e( 16 - 16) = 4.61401 eV 1 --> A + e( 17 - 17) = 6.63403 eV 1 --> A + e( 18 - 18) = 6.87147 eV 1 --> A + e( 19 - 20) = 6.96060 eV 2 --> 2 A + e( 21 - 21) = 7.67294 eV 1 --> A + e( 22 - 23) = 7.74686 eV 2 --> 2 A + e( 24 - 24) = 7.86978 eV 1 --> A + e( 25 - 26) = 8.00999 eV 2 --> 2 A + e( 27 - 27) = 8.03351 eV 1 --> A + e( 28 - 28) = 8.09888 eV 1 --> A + e( 29 - 29) = 10.38667 eV 1 --> A + e( 30 - 31) = 10.45739 eV 2 --> 2 A + e( 32 - 32) = 10.69238 eV 1 --> A + e( 33 - 34) = 19.82755 eV 2 --> 2 A + e( 35 - 35) = 20.16444 eV 1 --> A + e( 36 - 36) = 20.20953 eV 1 --> A + e( 37 - 37) = 21.53808 eV 1 --> A + e( 38 - 39) = 21.90487 eV 2 --> 2 A + e( 40 - 40) = 21.91406 eV 1 --> A + e( 41 - 41) = 23.24586 eV 1 --> A + e( 42 - 42) = 23.46710 eV 1 --> A + e( 43 - 44) = 23.60800 eV 2 --> 2 A + e( 45 - 45) = 23.96582 eV 1 --> A + e( 46 - 47) = 24.21862 eV 2 --> 2 A + e( 48 - 48) = 24.42237 eV 1 --> A + e( 49 - 49) = 24.82011 eV 1 --> A + e( 50 - 51) = 24.99754 eV 2 --> 2 A + e( 52 - 53) = 25.07405 eV 2 --> 2 A + e( 54 - 54) = 25.16389 eV 1 --> A + e( 55 - 55) = 25.22173 eV 1 --> A + e( 56 - 56) = 25.47016 eV 1 --> A + e( 57 - 57) = 26.38386 eV 1 --> A + e( 58 - 59) = 26.44137 eV 2 --> 2 A + e( 60 - 60) = 26.75337 eV 1 --> A + e( 61 - 62) = 27.89427 eV 2 --> 2 A + e( 63 - 63) = 27.92088 eV 1 --> A + e( 64 - 64) = 28.07934 eV 1 --> A + e( 65 - 65) = 31.35294 eV 1 --> A + e( 66 - 66) = 31.62283 eV 1 --> A + e( 67 - 68) = 31.65913 eV 2 --> 2 A + e( 69 - 69) = 34.08492 eV 1 --> A + e( 70 - 71) = 34.12768 eV 2 --> 2 A + e( 72 - 72) = 34.24966 eV 1 --> A + e( 73 - 73) = 34.90325 eV 1 --> A + e( 74 - 74) = 34.95752 eV 1 --> A + e( 75 - 76) = 35.05010 eV 2 --> 2 A + e( 77 - 77) = 36.27226 eV 1 --> A + e( 78 - 78) = 36.37444 eV 1 --> A + e( 79 - 80) = 36.37600 eV 2 --> 2 A + e( 81 - 81) = 38.85246 eV 1 --> A + e( 82 - 82) = 39.22891 eV 1 --> A + e( 83 - 84) = 39.40658 eV 2 --> 2 A + e( 85 - 85) = 39.70295 eV 1 --> A + e( 86 - 86) = 39.91090 eV 1 --> A + e( 87 - 88) = 40.15968 eV 2 --> 2 A + e( 89 - 90) = 46.26188 eV 2 --> 2 A + e( 91 - 92) = 46.26885 eV 2 --> 2 A + e( 93 - 93) = 46.34857 eV 1 --> A + e( 94 - 94) = 46.44760 eV 1 --> A + e( 95 - 95) = 46.61966 eV 1 --> A + e( 96 - 96) = 46.66483 eV 1 --> A + e( 97 - 97) = 46.84732 eV 1 --> A + e( 98 - 98) = 47.01893 eV 1 --> A + e( 99 -100) = 47.05997 eV 2 --> 2 A + e(101 -101) = 52.34420 eV 1 --> A + e(102 -102) = 52.55370 eV 1 --> A + e(103 -104) = 52.77497 eV 2 --> 2 A + e(105 -105) = 53.22739 eV 1 --> A + e(106 -107) = 53.37071 eV 2 --> 2 A + e(108 -108) = 53.40903 eV 1 --> A + e(109 -110) = 54.79848 eV 2 --> 2 A + e(111 -111) = 54.80004 eV 1 --> A + e(112 -112) = 54.98261 eV 1 --> A + e(113 -113) = 55.12530 eV 1 --> A + e(114 -114) = 55.13604 eV 1 --> A + e(115 -116) = 55.22229 eV 2 --> 2 A + e(117 -118) = 56.04764 eV 2 --> 2 A + e(119 -119) = 56.71412 eV 1 --> A + e(120 -120) = 57.08974 eV 1 --> A + e(121 -121) = 57.16258 eV 1 --> A + e(122 -123) = 57.56828 eV 2 --> 2 A + e(124 -124) = 57.62230 eV 1 --> A + e(125 -125) = 58.08568 eV 1 --> A + e(126 -126) = 58.08853 eV 1 --> A + e(127 -128) = 58.28552 eV 2 --> 2 A + e(129 -129) = 59.05375 eV 1 --> A + e(130 -130) = 59.10464 eV 1 --> A + e(131 -132) = 59.36323 eV 2 --> 2 A + e(133 -133) = 64.65618 eV 1 --> A + e(134 -135) = 64.99779 eV 2 --> 2 A + e(136 -137) = 65.29948 eV 2 --> 2 A + e(138 -138) = 65.68428 eV 1 --> A + e(139 -139) = 65.86627 eV 1 --> A + e(140 -140) = 65.88151 eV 1 --> A + e(141 -141) = 65.98132 eV 1 --> A + e(142 -143) = 66.24804 eV 2 --> 2 A + e(144 -144) = 66.41400 eV 1 --> A + e(145 -146) = 67.14033 eV 2 --> 2 A + e(147 -147) = 67.56346 eV 1 --> A + e(148 -148) = 67.79933 eV 1 --> A + e(149 -149) = 68.45501 eV 1 --> A + e(150 -151) = 68.46632 eV 2 --> 2 A + e(152 -153) = 68.88902 eV 2 --> 2 A + e(154 -154) = 68.99311 eV 1 --> A + e(155 -155) = 69.01689 eV 1 --> A + e(156 -156) = 69.43930 eV 1 --> A + e(157 -157) = 70.72329 eV 1 --> A + e(158 -159) = 71.12988 eV 2 --> 2 A + e(160 -160) = 71.18092 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.50000, 0.00833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.30954 eV 1 --> A + e( 2 - 3) = -5.30895 eV 2 --> 2 A + e( 4 - 4) = -5.16084 eV 1 --> A + e( 5 - 5) = -1.29679 eV 1 --> A + e( 6 - 6) = -1.18154 eV 1 --> A + e( 7 - 8) = -1.05511 eV 2 --> 2 A + e( 9 - 10) = 2.90699 eV 2 --> 2 A + e( 11 - 11) = 2.96058 eV 1 --> A + e( 12 - 12) = 3.06500 eV 1 --> A + e( 13 - 13) = 4.47791 eV 1 --> A + e( 14 - 15) = 4.49711 eV 2 --> 2 A + e( 16 - 16) = 4.57706 eV 1 --> A + e( 17 - 17) = 6.71163 eV 1 --> A + e( 18 - 18) = 6.87052 eV 1 --> A + e( 19 - 20) = 6.93460 eV 2 --> 2 A + e( 21 - 21) = 7.74170 eV 1 --> A + e( 22 - 23) = 7.79963 eV 2 --> 2 A + e( 24 - 24) = 7.87309 eV 1 --> A + e( 25 - 26) = 7.96202 eV 2 --> 2 A + e( 27 - 27) = 7.99074 eV 1 --> A + e( 28 - 28) = 8.03476 eV 1 --> A + e( 29 - 29) = 10.42528 eV 1 --> A + e( 30 - 31) = 10.47247 eV 2 --> 2 A + e( 32 - 32) = 10.62979 eV 1 --> A + e( 33 - 34) = 19.88572 eV 2 --> 2 A + e( 35 - 35) = 20.11047 eV 1 --> A + e( 36 - 36) = 20.14117 eV 1 --> A + e( 37 - 37) = 21.62740 eV 1 --> A + e( 38 - 39) = 21.87364 eV 2 --> 2 A + e( 40 - 40) = 21.87995 eV 1 --> A + e( 41 - 41) = 23.32357 eV 1 --> A + e( 42 - 42) = 23.47402 eV 1 --> A + e( 43 - 44) = 23.56626 eV 2 --> 2 A + e( 45 - 45) = 24.04762 eV 1 --> A + e( 46 - 47) = 24.21838 eV 2 --> 2 A + e( 48 - 48) = 24.35270 eV 1 --> A + e( 49 - 49) = 24.88617 eV 1 --> A + e( 50 - 51) = 25.01013 eV 2 --> 2 A + e( 52 - 53) = 25.10428 eV 2 --> 2 A + e( 54 - 54) = 25.15378 eV 1 --> A + e( 55 - 55) = 25.16899 eV 1 --> A + e( 56 - 56) = 25.37525 eV 1 --> A + e( 57 - 57) = 26.42077 eV 1 --> A + e( 58 - 59) = 26.45904 eV 2 --> 2 A + e( 60 - 60) = 26.66974 eV 1 --> A + e( 61 - 62) = 27.91947 eV 2 --> 2 A + e( 63 - 63) = 27.93400 eV 1 --> A + e( 64 - 64) = 28.04798 eV 1 --> A + e( 65 - 65) = 31.42133 eV 1 --> A + e( 66 - 66) = 31.59504 eV 1 --> A + e( 67 - 68) = 31.62568 eV 2 --> 2 A + e( 69 - 69) = 34.10617 eV 1 --> A + e( 70 - 71) = 34.13387 eV 2 --> 2 A + e( 72 - 72) = 34.21524 eV 1 --> A + e( 73 - 73) = 34.93238 eV 1 --> A + e( 74 - 74) = 34.97141 eV 1 --> A + e( 75 - 76) = 35.03159 eV 2 --> 2 A + e( 77 - 77) = 36.29765 eV 1 --> A + e( 78 - 78) = 36.36762 eV 1 --> A + e( 79 - 80) = 36.36829 eV 2 --> 2 A + e( 81 - 81) = 38.97055 eV 1 --> A + e( 82 - 82) = 39.22330 eV 1 --> A + e( 83 - 84) = 39.34069 eV 2 --> 2 A + e( 85 - 85) = 39.79293 eV 1 --> A + e( 86 - 86) = 39.93194 eV 1 --> A + e( 87 - 88) = 40.09882 eV 2 --> 2 A + e( 89 - 90) = 46.29295 eV 2 --> 2 A + e( 91 - 91) = 46.34578 eV 1 --> A + e( 92 - 92) = 46.41268 eV 1 --> A + e( 93 - 94) = 46.42009 eV 2 --> 2 A + e( 95 - 95) = 46.64808 eV 1 --> A + e( 96 - 96) = 46.68969 eV 1 --> A + e( 97 - 97) = 46.80479 eV 1 --> A + e( 98 - 98) = 46.92583 eV 1 --> A + e( 99 -100) = 46.94774 eV 2 --> 2 A + e(101 -101) = 52.43068 eV 1 --> A + e(102 -102) = 52.56900 eV 1 --> A + e(103 -104) = 52.71487 eV 2 --> 2 A + e(105 -105) = 53.25984 eV 1 --> A + e(106 -107) = 53.36371 eV 2 --> 2 A + e(108 -108) = 53.38707 eV 1 --> A + e(109 -110) = 54.82823 eV 2 --> 2 A + e(111 -111) = 54.82910 eV 1 --> A + e(112 -112) = 55.03543 eV 1 --> A + e(113 -113) = 55.04717 eV 1 --> A + e(114 -114) = 55.13965 eV 1 --> A + e(115 -116) = 55.19923 eV 2 --> 2 A + e(117 -118) = 56.18456 eV 2 --> 2 A + e(119 -119) = 56.63329 eV 1 --> A + e(120 -120) = 56.93045 eV 1 --> A + e(121 -121) = 57.21132 eV 1 --> A + e(122 -123) = 57.53259 eV 2 --> 2 A + e(124 -124) = 57.56820 eV 1 --> A + e(125 -125) = 58.11958 eV 1 --> A + e(126 -126) = 58.12178 eV 1 --> A + e(127 -128) = 58.25517 eV 2 --> 2 A + e(129 -129) = 59.11283 eV 1 --> A + e(130 -130) = 59.14293 eV 1 --> A + e(131 -132) = 59.31477 eV 2 --> 2 A + e(133 -133) = 64.79698 eV 1 --> A + e(134 -135) = 65.02457 eV 2 --> 2 A + e(136 -137) = 65.40556 eV 2 --> 2 A + e(138 -138) = 65.48493 eV 1 --> A + e(139 -139) = 65.78334 eV 1 --> A + e(140 -140) = 65.85729 eV 1 --> A + e(141 -141) = 65.99453 eV 1 --> A + e(142 -143) = 66.24408 eV 2 --> 2 A + e(144 -144) = 66.35964 eV 1 --> A + e(145 -146) = 67.21639 eV 2 --> 2 A + e(147 -147) = 67.50399 eV 1 --> A + e(148 -148) = 67.65697 eV 1 --> A + e(149 -149) = 68.50218 eV 1 --> A + e(150 -151) = 68.51084 eV 2 --> 2 A + e(152 -152) = 68.88254 eV 1 --> A + e(153 -154) = 68.93845 eV 2 --> 2 A + e(155 -155) = 69.00659 eV 1 --> A + e(156 -156) = 69.30909 eV 1 --> A + e(157 -157) = 70.83437 eV 1 --> A + e(158 -159) = 71.09898 eV 2 --> 2 A + e(160 -160) = 71.13211 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24583, 0.50000, 0.00417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.29171 eV 1 --> A + e( 2 - 3) = -5.29141 eV 2 --> 2 A + e( 4 - 4) = -5.21733 eV 1 --> A + e( 5 - 5) = -1.22196 eV 1 --> A + e( 6 - 6) = -1.16476 eV 1 --> A + e( 7 - 8) = -1.10129 eV 2 --> 2 A + e( 9 - 10) = 2.93721 eV 2 --> 2 A + e( 11 - 11) = 2.96222 eV 1 --> A + e( 12 - 12) = 3.01405 eV 1 --> A + e( 13 - 13) = 4.49208 eV 1 --> A + e( 14 - 15) = 4.49960 eV 2 --> 2 A + e( 16 - 16) = 4.54130 eV 1 --> A + e( 17 - 17) = 6.78961 eV 1 --> A + e( 18 - 18) = 6.86936 eV 1 --> A + e( 19 - 20) = 6.90384 eV 2 --> 2 A + e( 21 - 21) = 7.81066 eV 1 --> A + e( 22 - 23) = 7.85274 eV 2 --> 2 A + e( 24 - 24) = 7.87644 eV 1 --> A + e( 25 - 26) = 7.91857 eV 2 --> 2 A + e( 27 - 27) = 7.94832 eV 1 --> A + e( 28 - 28) = 7.97083 eV 1 --> A + e( 29 - 29) = 10.46351 eV 1 --> A + e( 30 - 31) = 10.48723 eV 2 --> 2 A + e( 32 - 32) = 10.56608 eV 1 --> A + e( 33 - 34) = 19.94496 eV 2 --> 2 A + e( 35 - 35) = 20.05725 eV 1 --> A + e( 36 - 36) = 20.07290 eV 1 --> A + e( 37 - 37) = 21.71916 eV 1 --> A + e( 38 - 39) = 21.84267 eV 2 --> 2 A + e( 40 - 40) = 21.84606 eV 1 --> A + e( 41 - 41) = 23.40264 eV 1 --> A + e( 42 - 42) = 23.47929 eV 1 --> A + e( 43 - 44) = 23.52461 eV 2 --> 2 A + e( 45 - 45) = 24.12955 eV 1 --> A + e( 46 - 47) = 24.21599 eV 2 --> 2 A + e( 48 - 48) = 24.28242 eV 1 --> A + e( 49 - 49) = 24.95225 eV 1 --> A + e( 50 - 51) = 25.01618 eV 2 --> 2 A + e( 52 - 52) = 25.08598 eV 1 --> A + e( 53 - 54) = 25.14178 eV 2 --> 2 A + e( 55 - 55) = 25.17560 eV 1 --> A + e( 56 - 56) = 25.27970 eV 1 --> A + e( 57 - 57) = 26.46032 eV 1 --> A + e( 58 - 59) = 26.47857 eV 2 --> 2 A + e( 60 - 60) = 26.58529 eV 1 --> A + e( 61 - 62) = 27.94185 eV 2 --> 2 A + e( 63 - 63) = 27.94779 eV 1 --> A + e( 64 - 64) = 28.00880 eV 1 --> A + e( 65 - 65) = 31.49087 eV 1 --> A + e( 66 - 66) = 31.57453 eV 1 --> A + e( 67 - 68) = 31.59275 eV 2 --> 2 A + e( 69 - 69) = 34.12690 eV 1 --> A + e( 70 - 71) = 34.14037 eV 2 --> 2 A + e( 72 - 72) = 34.18106 eV 1 --> A + e( 73 - 73) = 34.96230 eV 1 --> A + e( 74 - 74) = 34.98322 eV 1 --> A + e( 75 - 76) = 35.01259 eV 2 --> 2 A + e( 77 - 77) = 36.32539 eV 1 --> A + e( 78 - 78) = 36.36009 eV 1 --> A + e( 79 - 80) = 36.36023 eV 2 --> 2 A + e( 81 - 81) = 39.09146 eV 1 --> A + e( 82 - 82) = 39.21865 eV 1 --> A + e( 83 - 84) = 39.27689 eV 2 --> 2 A + e( 85 - 85) = 39.88491 eV 1 --> A + e( 86 - 86) = 39.95445 eV 1 --> A + e( 87 - 88) = 40.03813 eV 2 --> 2 A + e( 89 - 90) = 46.31949 eV 2 --> 2 A + e( 91 - 91) = 46.34337 eV 1 --> A + e( 92 - 92) = 46.37725 eV 1 --> A + e( 93 - 94) = 46.57193 eV 2 --> 2 A + e( 95 - 95) = 46.67734 eV 1 --> A + e( 96 - 96) = 46.71564 eV 1 --> A + e( 97 - 97) = 46.75811 eV 1 --> A + e( 98 - 98) = 46.83375 eV 1 --> A + e( 99 -100) = 46.83637 eV 2 --> 2 A + e(101 -101) = 52.51705 eV 1 --> A + e(102 -102) = 52.58554 eV 1 --> A + e(103 -104) = 52.65749 eV 2 --> 2 A + e(105 -105) = 53.29843 eV 1 --> A + e(106 -107) = 53.35451 eV 2 --> 2 A + e(108 -108) = 53.36503 eV 1 --> A + e(109 -110) = 54.85705 eV 2 --> 2 A + e(111 -111) = 54.85789 eV 1 --> A + e(112 -112) = 54.96712 eV 1 --> A + e(113 -113) = 55.08973 eV 1 --> A + e(114 -114) = 55.14274 eV 1 --> A + e(115 -116) = 55.17361 eV 2 --> 2 A + e(117 -118) = 56.32762 eV 2 --> 2 A + e(119 -119) = 56.55378 eV 1 --> A + e(120 -120) = 56.70111 eV 1 --> A + e(121 -121) = 57.33550 eV 1 --> A + e(122 -123) = 57.49683 eV 2 --> 2 A + e(124 -124) = 57.51442 eV 1 --> A + e(125 -125) = 58.15419 eV 1 --> A + e(126 -126) = 58.15544 eV 1 --> A + e(127 -128) = 58.22335 eV 2 --> 2 A + e(129 -129) = 59.16878 eV 1 --> A + e(130 -130) = 59.18184 eV 1 --> A + e(131 -132) = 59.26729 eV 2 --> 2 A + e(133 -133) = 64.93887 eV 1 --> A + e(134 -135) = 65.05258 eV 2 --> 2 A + e(136 -136) = 65.28402 eV 1 --> A + e(137 -138) = 65.51022 eV 2 --> 2 A + e(139 -139) = 65.69925 eV 1 --> A + e(140 -140) = 65.73462 eV 1 --> A + e(141 -141) = 66.10765 eV 1 --> A + e(142 -143) = 66.23396 eV 2 --> 2 A + e(144 -144) = 66.29529 eV 1 --> A + e(145 -146) = 67.30039 eV 2 --> 2 A + e(147 -147) = 67.44661 eV 1 --> A + e(148 -148) = 67.51997 eV 1 --> A + e(149 -149) = 68.55115 eV 1 --> A + e(150 -151) = 68.55608 eV 2 --> 2 A + e(152 -152) = 68.74418 eV 1 --> A + e(153 -154) = 68.99024 eV 2 --> 2 A + e(155 -155) = 69.02396 eV 1 --> A + e(156 -156) = 69.17754 eV 1 --> A + e(157 -157) = 70.94074 eV 1 --> A + e(158 -159) = 71.06935 eV 2 --> 2 A + e(160 -160) = 71.08644 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.50000, 0.00000 ) + + point group S_4 (-4) + there are 4 classes + the character table: + + E S4^3 C2 S4 +A 1.00 1.00 1.00 1.00 +B 1.00 -1.00 1.00 -1.00 +E 1.00 0.00 -1.00 0.00 +E* 1.00 0.00 -1.00 0.00 + imaginary part +A 0.00 0.00 0.00 0.00 +B 0.00 0.00 0.00 0.00 +E 0.00 1.00 0.00 -1.00 +E* 0.00 -1.00 0.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + S4^3 4 + + C2 2 + + S4 3 + + + Band symmetry, S_4 (-4) point group: + + e( 1 - 4) = -5.27327 eV 4 --> A W_1 + e( 1 - 4) = -5.27327 eV 4 --> B W_3 + e( 1 - 4) = -5.27327 eV 4 --> E W_4 + e( 1 - 4) = -5.27327 eV 4 --> E* W_2 + e( 5 - 8) = -1.14739 eV 4 --> A W_1 + e( 5 - 8) = -1.14739 eV 4 --> B W_3 + e( 5 - 8) = -1.14739 eV 4 --> E W_4 + e( 5 - 8) = -1.14739 eV 4 --> E* W_2 + e( 9 - 12) = 2.96363 eV 4 --> A W_1 + e( 9 - 12) = 2.96363 eV 4 --> B W_3 + e( 9 - 12) = 2.96363 eV 4 --> E W_4 + e( 9 - 12) = 2.96363 eV 4 --> E* W_2 + e( 13 - 16) = 4.50673 eV 4 --> A W_1 + e( 13 - 16) = 4.50673 eV 4 --> B W_3 + e( 13 - 16) = 4.50673 eV 4 --> E W_4 + e( 13 - 16) = 4.50673 eV 4 --> E* W_2 + e( 17 - 20) = 6.86796 eV 4 --> A W_1 + e( 17 - 20) = 6.86796 eV 4 --> B W_3 + e( 17 - 20) = 6.86796 eV 4 --> E W_4 + e( 17 - 20) = 6.86796 eV 4 --> E* W_2 + e( 21 - 24) = 7.87981 eV 4 --> A W_1 + e( 21 - 24) = 7.87981 eV 4 --> B W_3 + e( 21 - 24) = 7.87981 eV 4 --> E W_4 + e( 21 - 24) = 7.87981 eV 4 --> E* W_2 + e( 25 - 28) = 7.90615 eV 4 --> A W_1 + e( 25 - 28) = 7.90615 eV 4 --> B W_3 + e( 25 - 28) = 7.90615 eV 4 --> E W_4 + e( 25 - 28) = 7.90615 eV 4 --> E* W_2 + e( 29 - 32) = 10.50134 eV 4 --> A W_1 + e( 29 - 32) = 10.50134 eV 4 --> B W_3 + e( 29 - 32) = 10.50134 eV 4 --> E W_4 + e( 29 - 32) = 10.50134 eV 4 --> E* W_2 + e( 33 - 36) = 20.00477 eV 4 --> A W_1 + e( 33 - 36) = 20.00477 eV 4 --> B W_3 + e( 33 - 36) = 20.00477 eV 4 --> E W_4 + e( 33 - 36) = 20.00477 eV 4 --> E* W_2 + e( 37 - 40) = 21.81230 eV 4 --> A W_1 + e( 37 - 40) = 21.81230 eV 4 --> B W_3 + e( 37 - 40) = 21.81230 eV 4 --> E W_4 + e( 37 - 40) = 21.81230 eV 4 --> E* W_2 + e( 41 - 44) = 23.48289 eV 4 --> A W_1 + e( 41 - 44) = 23.48289 eV 4 --> B W_3 + e( 41 - 44) = 23.48289 eV 4 --> E W_4 + e( 41 - 44) = 23.48289 eV 4 --> E* W_2 + e( 45 - 48) = 24.21155 eV 4 --> A W_1 + e( 45 - 48) = 24.21155 eV 4 --> B W_3 + e( 45 - 48) = 24.21155 eV 4 --> E W_4 + e( 45 - 48) = 24.21155 eV 4 --> E* W_2 + e( 49 - 52) = 25.01833 eV 4 --> A W_1 + e( 49 - 52) = 25.01833 eV 4 --> B W_3 + e( 49 - 52) = 25.01833 eV 4 --> E W_4 + e( 49 - 52) = 25.01833 eV 4 --> E* W_2 + e( 53 - 56) = 25.18373 eV 4 --> A W_1 + e( 53 - 56) = 25.18373 eV 4 --> B W_3 + e( 53 - 56) = 25.18373 eV 4 --> E W_4 + e( 53 - 56) = 25.18373 eV 4 --> E* W_2 + e( 57 - 60) = 26.50021 eV 4 --> A W_1 + e( 57 - 60) = 26.50021 eV 4 --> B W_3 + e( 57 - 60) = 26.50021 eV 4 --> E W_4 + e( 57 - 60) = 26.50021 eV 4 --> E* W_2 + e( 61 - 64) = 27.96170 eV 4 --> A W_1 + e( 61 - 64) = 27.96170 eV 4 --> B W_3 + e( 61 - 64) = 27.96170 eV 4 --> E W_4 + e( 61 - 64) = 27.96170 eV 4 --> E* W_2 + e( 65 - 68) = 31.56130 eV 4 --> A W_1 + e( 65 - 68) = 31.56130 eV 4 --> B W_3 + e( 65 - 68) = 31.56130 eV 4 --> E W_4 + e( 65 - 68) = 31.56130 eV 4 --> E* W_2 + e( 69 - 72) = 34.14713 eV 4 --> A W_1 + e( 69 - 72) = 34.14713 eV 4 --> B W_3 + e( 69 - 72) = 34.14713 eV 4 --> E W_4 + e( 69 - 72) = 34.14713 eV 4 --> E* W_2 + e( 73 - 76) = 34.99298 eV 4 --> A W_1 + e( 73 - 76) = 34.99298 eV 4 --> B W_3 + e( 73 - 76) = 34.99298 eV 4 --> E W_4 + e( 73 - 76) = 34.99298 eV 4 --> E* W_2 + e( 77 - 80) = 36.35183 eV 4 --> A W_1 + e( 77 - 80) = 36.35183 eV 4 --> B W_3 + e( 77 - 80) = 36.35183 eV 4 --> E W_4 + e( 77 - 80) = 36.35183 eV 4 --> E* W_2 + e( 81 - 84) = 39.21503 eV 4 --> A W_1 + e( 81 - 84) = 39.21503 eV 4 --> B W_3 + e( 81 - 84) = 39.21503 eV 4 --> E W_4 + e( 81 - 84) = 39.21503 eV 4 --> E* W_2 + e( 85 - 88) = 39.97832 eV 4 --> A W_1 + e( 85 - 88) = 39.97832 eV 4 --> B W_3 + e( 85 - 88) = 39.97832 eV 4 --> E W_4 + e( 85 - 88) = 39.97832 eV 4 --> E* W_2 + e( 89 - 92) = 46.34120 eV 4 --> A W_1 + e( 89 - 92) = 46.34120 eV 4 --> B W_3 + e( 89 - 92) = 46.34120 eV 4 --> E W_4 + e( 89 - 92) = 46.34120 eV 4 --> E* W_2 + e( 93 - 96) = 46.70743 eV 4 --> A W_1 + e( 93 - 96) = 46.70743 eV 4 --> B W_3 + e( 93 - 96) = 46.70743 eV 4 --> E W_4 + e( 93 - 96) = 46.70743 eV 4 --> E* W_2 + e( 97 -100) = 46.74271 eV 4 --> A W_1 + e( 97 -100) = 46.74271 eV 4 --> B W_3 + e( 97 -100) = 46.74271 eV 4 --> E W_4 + e( 97 -100) = 46.74271 eV 4 --> E* W_2 + e(101 -104) = 52.60336 eV 4 --> A W_1 + e(101 -104) = 52.60336 eV 4 --> B W_3 + e(101 -104) = 52.60336 eV 4 --> E W_4 + e(101 -104) = 52.60336 eV 4 --> E* W_2 + e(105 -108) = 53.34298 eV 4 --> A W_1 + e(105 -108) = 53.34298 eV 4 --> B W_3 + e(105 -108) = 53.34298 eV 4 --> E W_4 + e(105 -108) = 53.34298 eV 4 --> E* W_2 + e(109 -112) = 54.88528 eV 4 --> A W_1 + e(109 -112) = 54.88528 eV 4 --> B W_3 + e(109 -112) = 54.88528 eV 4 --> E W_4 + e(109 -112) = 54.88528 eV 4 --> E* W_2 + e(113 -116) = 55.14544 eV 4 --> A W_1 + e(113 -116) = 55.14544 eV 4 --> B W_3 + e(113 -116) = 55.14544 eV 4 --> E W_4 + e(113 -116) = 55.14544 eV 4 --> E* W_2 + e(117 -120) = 56.47566 eV 4 --> A W_1 + e(117 -120) = 56.47566 eV 4 --> B W_3 + e(117 -120) = 56.47566 eV 4 --> E W_4 + e(117 -120) = 56.47566 eV 4 --> E* W_2 + e(121 -124) = 57.46085 eV 4 --> A W_1 + e(121 -124) = 57.46085 eV 4 --> B W_3 + e(121 -124) = 57.46085 eV 4 --> E W_4 + e(121 -124) = 57.46085 eV 4 --> E* W_2 + e(125 -128) = 58.18948 eV 4 --> A W_1 + e(125 -128) = 58.18948 eV 4 --> B W_3 + e(125 -128) = 58.18948 eV 4 --> E W_4 + e(125 -128) = 58.18948 eV 4 --> E* W_2 + e(129 -132) = 59.22126 eV 4 --> A W_1 + e(129 -132) = 59.22126 eV 4 --> B W_3 + e(129 -132) = 59.22126 eV 4 --> E W_4 + e(129 -132) = 59.22126 eV 4 --> E* W_2 + e(133 -136) = 65.08176 eV 4 --> A W_1 + e(133 -136) = 65.08176 eV 4 --> B W_3 + e(133 -136) = 65.08176 eV 4 --> E W_4 + e(133 -136) = 65.08176 eV 4 --> E* W_2 + e(137 -140) = 65.61375 eV 4 --> A W_1 + e(137 -140) = 65.61375 eV 4 --> B W_3 + e(137 -140) = 65.61375 eV 4 --> E W_4 + e(137 -140) = 65.61375 eV 4 --> E* W_2 + e(141 -144) = 66.22000 eV 4 --> A W_1 + e(141 -144) = 66.22000 eV 4 --> B W_3 + e(141 -144) = 66.22000 eV 4 --> E W_4 + e(141 -144) = 66.22000 eV 4 --> E* W_2 + e(145 -148) = 67.38975 eV 4 --> A W_1 + e(145 -148) = 67.38975 eV 4 --> B W_3 + e(145 -148) = 67.38975 eV 4 --> E W_4 + e(145 -148) = 67.38975 eV 4 --> E* W_2 + e(149 -152) = 68.60196 eV 4 --> A W_1 + e(149 -152) = 68.60196 eV 4 --> B W_3 + e(149 -152) = 68.60196 eV 4 --> E W_4 + e(149 -152) = 68.60196 eV 4 --> E* W_2 + e(153 -156) = 69.04465 eV 4 --> A W_1 + e(153 -156) = 69.04465 eV 4 --> B W_3 + e(153 -156) = 69.04465 eV 4 --> E W_4 + e(153 -156) = 69.04465 eV 4 --> E* W_2 + e(157 -160) = 71.04156 eV 4 --> A W_1 + e(157 -160) = 71.04156 eV 4 --> B W_3 + e(157 -160) = 71.04156 eV 4 --> E W_4 + e(157 -160) = 71.04156 eV 4 --> E* W_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.49167, 0.00833 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.34649 eV 2 --> 2 A + e( 3 - 4) = -5.19767 eV 2 --> 2 A + e( 5 - 6) = -1.20379 eV 2 --> 2 A + e( 7 - 8) = -1.09037 eV 2 --> 2 A + e( 9 - 10) = 2.90406 eV 2 --> 2 A + e( 11 - 12) = 3.00691 eV 2 --> 2 A + e( 13 - 14) = 4.46752 eV 2 --> 2 A + e( 15 - 16) = 4.56504 eV 2 --> 2 A + e( 17 - 18) = 6.77764 eV 2 --> 2 A + e( 19 - 20) = 6.93745 eV 2 --> 2 A + e( 21 - 22) = 7.82431 eV 2 --> 2 A + e( 23 - 24) = 7.88384 eV 2 --> 2 A + e( 25 - 26) = 7.92971 eV 2 --> 2 A + e( 27 - 28) = 7.95635 eV 2 --> 2 A + e( 29 - 30) = 10.39750 eV 2 --> 2 A + e( 31 - 32) = 10.60313 eV 2 --> 2 A + e( 33 - 34) = 19.98901 eV 2 --> 2 A + e( 35 - 36) = 20.02096 eV 2 --> 2 A + e( 37 - 38) = 21.68528 eV 2 --> 2 A + e( 39 - 40) = 21.93991 eV 2 --> 2 A + e( 41 - 42) = 23.40474 eV 2 --> 2 A + e( 43 - 44) = 23.56065 eV 2 --> 2 A + e( 45 - 46) = 24.05426 eV 2 --> 2 A + e( 47 - 48) = 24.36027 eV 2 --> 2 A + e( 49 - 50) = 24.88130 eV 2 --> 2 A + e( 51 - 52) = 25.07575 eV 2 --> 2 A + e( 53 - 54) = 25.15588 eV 2 --> 2 A + e( 55 - 56) = 25.29284 eV 2 --> 2 A + e( 57 - 58) = 26.37848 eV 2 --> 2 A + e( 59 - 60) = 26.62887 eV 2 --> 2 A + e( 61 - 62) = 27.89356 eV 2 --> 2 A + e( 63 - 64) = 28.02334 eV 2 --> 2 A + e( 65 - 66) = 31.48307 eV 2 --> 2 A + e( 67 - 68) = 31.64371 eV 2 --> 2 A + e( 69 - 70) = 34.09595 eV 2 --> 2 A + e( 71 - 72) = 34.20336 eV 2 --> 2 A + e( 73 - 74) = 34.96970 eV 2 --> 2 A + e( 75 - 76) = 35.01430 eV 2 --> 2 A + e( 77 - 78) = 36.32084 eV 2 --> 2 A + e( 79 - 80) = 36.38955 eV 2 --> 2 A + e( 81 - 82) = 39.08871 eV 2 --> 2 A + e( 83 - 84) = 39.34456 eV 2 --> 2 A + e( 85 - 86) = 39.90975 eV 2 --> 2 A + e( 87 - 88) = 40.04871 eV 2 --> 2 A + e( 89 - 90) = 46.29928 eV 2 --> 2 A + e( 91 - 92) = 46.36000 eV 2 --> 2 A + e( 93 - 94) = 46.36790 eV 2 --> 2 A + e( 95 - 96) = 46.56069 eV 2 --> 2 A + e( 97 - 98) = 46.89021 eV 2 --> 2 A + e( 99 -100) = 47.09176 eV 2 --> 2 A + e(101 -102) = 52.54351 eV 2 --> 2 A + e(103 -104) = 52.67889 eV 2 --> 2 A + e(105 -106) = 53.26926 eV 2 --> 2 A + e(107 -108) = 53.40908 eV 2 --> 2 A + e(109 -110) = 54.78093 eV 2 --> 2 A + e(111 -112) = 54.99681 eV 2 --> 2 A + e(113 -114) = 55.08190 eV 2 --> 2 A + e(115 -116) = 55.18788 eV 2 --> 2 A + e(117 -118) = 56.33556 eV 2 --> 2 A + e(119 -120) = 56.62617 eV 2 --> 2 A + e(121 -122) = 57.28136 eV 2 --> 2 A + e(123 -124) = 57.63547 eV 2 --> 2 A + e(125 -126) = 58.18637 eV 2 --> 2 A + e(127 -128) = 58.18925 eV 2 --> 2 A + e(129 -130) = 59.21809 eV 2 --> 2 A + e(131 -132) = 59.24244 eV 2 --> 2 A + e(133 -134) = 64.73546 eV 2 --> 2 A + e(135 -136) = 65.42766 eV 2 --> 2 A + e(137 -138) = 65.57804 eV 2 --> 2 A + e(139 -140) = 65.64664 eV 2 --> 2 A + e(141 -142) = 66.03221 eV 2 --> 2 A + e(143 -144) = 66.41423 eV 2 --> 2 A + e(145 -146) = 67.31613 eV 2 --> 2 A + e(147 -148) = 67.45615 eV 2 --> 2 A + e(149 -150) = 68.40728 eV 2 --> 2 A + e(151 -152) = 68.79881 eV 2 --> 2 A + e(153 -154) = 68.88808 eV 2 --> 2 A + e(155 -156) = 69.19839 eV 2 --> 2 A + e(157 -158) = 70.90268 eV 2 --> 2 A + e(159 -160) = 71.18599 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.48333, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.41725 eV 2 --> 2 A + e( 3 - 4) = -5.11976 eV 2 --> 2 A + e( 5 - 6) = -1.25936 eV 2 --> 2 A + e( 7 - 8) = -1.03321 eV 2 --> 2 A + e( 9 - 10) = 2.82887 eV 2 --> 2 A + e( 11 - 12) = 3.03427 eV 2 --> 2 A + e( 13 - 14) = 4.44729 eV 2 --> 2 A + e( 15 - 16) = 4.64080 eV 2 --> 2 A + e( 17 - 18) = 6.66823 eV 2 --> 2 A + e( 19 - 20) = 6.98652 eV 2 --> 2 A + e( 21 - 22) = 7.78774 eV 2 --> 2 A + e( 23 - 24) = 7.86365 eV 2 --> 2 A + e( 25 - 26) = 7.95452 eV 2 --> 2 A + e( 27 - 28) = 8.05298 eV 2 --> 2 A + e( 29 - 30) = 10.29208 eV 2 --> 2 A + e( 31 - 32) = 10.70183 eV 2 --> 2 A + e( 33 - 34) = 19.97376 eV 2 --> 2 A + e( 35 - 36) = 20.03774 eV 2 --> 2 A + e( 37 - 38) = 21.55962 eV 2 --> 2 A + e( 39 - 40) = 22.06685 eV 2 --> 2 A + e( 41 - 42) = 23.32650 eV 2 --> 2 A + e( 43 - 44) = 23.63707 eV 2 --> 2 A + e( 45 - 46) = 23.88972 eV 2 --> 2 A + e( 47 - 48) = 24.49920 eV 2 --> 2 A + e( 49 - 50) = 24.73879 eV 2 --> 2 A + e( 51 - 52) = 24.98093 eV 2 --> 2 A + e( 53 - 54) = 25.28156 eV 2 --> 2 A + e( 55 - 56) = 25.40807 eV 2 --> 2 A + e( 57 - 58) = 26.26383 eV 2 --> 2 A + e( 59 - 60) = 26.76191 eV 2 --> 2 A + e( 61 - 62) = 27.81963 eV 2 --> 2 A + e( 63 - 64) = 28.07761 eV 2 --> 2 A + e( 65 - 66) = 31.40987 eV 2 --> 2 A + e( 67 - 68) = 31.72873 eV 2 --> 2 A + e( 69 - 70) = 34.05035 eV 2 --> 2 A + e( 71 - 72) = 34.26322 eV 2 --> 2 A + e( 73 - 74) = 34.94462 eV 2 --> 2 A + e( 75 - 76) = 35.03367 eV 2 --> 2 A + e( 77 - 78) = 36.29662 eV 2 --> 2 A + e( 79 - 80) = 36.43247 eV 2 --> 2 A + e( 81 - 82) = 38.96572 eV 2 --> 2 A + e( 83 - 84) = 39.47657 eV 2 --> 2 A + e( 85 - 86) = 39.84217 eV 2 --> 2 A + e( 87 - 88) = 40.12017 eV 2 --> 2 A + e( 89 - 90) = 45.99476 eV 2 --> 2 A + e( 91 - 92) = 46.24228 eV 2 --> 2 A + e( 93 - 94) = 46.37936 eV 2 --> 2 A + e( 95 - 96) = 46.40140 eV 2 --> 2 A + e( 97 - 98) = 47.05858 eV 2 --> 2 A + e( 99 -100) = 47.45464 eV 2 --> 2 A + e(101 -102) = 52.49956 eV 2 --> 2 A + e(103 -104) = 52.76880 eV 2 --> 2 A + e(105 -106) = 53.18564 eV 2 --> 2 A + e(107 -108) = 53.47008 eV 2 --> 2 A + e(109 -110) = 54.68767 eV 2 --> 2 A + e(111 -112) = 55.00147 eV 2 --> 2 A + e(113 -114) = 55.10972 eV 2 --> 2 A + e(115 -116) = 55.20294 eV 2 --> 2 A + e(117 -118) = 56.20800 eV 2 --> 2 A + e(119 -120) = 56.78599 eV 2 --> 2 A + e(121 -122) = 57.11000 eV 2 --> 2 A + e(123 -124) = 57.79126 eV 2 --> 2 A + e(125 -126) = 58.18031 eV 2 --> 2 A + e(127 -128) = 58.18631 eV 2 --> 2 A + e(129 -130) = 59.22615 eV 2 --> 2 A + e(131 -132) = 59.29020 eV 2 --> 2 A + e(133 -134) = 64.38964 eV 2 --> 2 A + e(135 -136) = 65.53075 eV 2 --> 2 A + e(137 -138) = 65.67854 eV 2 --> 2 A + e(139 -140) = 65.77181 eV 2 --> 2 A + e(141 -142) = 65.86438 eV 2 --> 2 A + e(143 -144) = 66.60528 eV 2 --> 2 A + e(145 -146) = 67.23496 eV 2 --> 2 A + e(147 -148) = 67.51675 eV 2 --> 2 A + e(149 -150) = 68.21519 eV 2 --> 2 A + e(151 -152) = 68.73295 eV 2 --> 2 A + e(153 -154) = 68.99720 eV 2 --> 2 A + e(155 -156) = 69.34642 eV 2 --> 2 A + e(157 -158) = 70.77332 eV 2 --> 2 A + e(159 -160) = 71.33340 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.47500, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.48582 eV 2 --> 2 A + e( 3 - 4) = -5.03957 eV 2 --> 2 A + e( 5 - 6) = -1.31385 eV 2 --> 2 A + e( 7 - 8) = -0.97593 eV 2 --> 2 A + e( 9 - 10) = 2.74011 eV 2 --> 2 A + e( 11 - 12) = 3.04788 eV 2 --> 2 A + e( 13 - 14) = 4.44442 eV 2 --> 2 A + e( 15 - 16) = 4.73273 eV 2 --> 2 A + e( 17 - 18) = 6.54374 eV 2 --> 2 A + e( 19 - 20) = 7.01737 eV 2 --> 2 A + e( 21 - 22) = 7.76591 eV 2 --> 2 A + e( 23 - 24) = 7.84457 eV 2 --> 2 A + e( 25 - 26) = 7.97995 eV 2 --> 2 A + e( 27 - 28) = 8.16803 eV 2 --> 2 A + e( 29 - 30) = 10.18486 eV 2 --> 2 A + e( 31 - 32) = 10.79870 eV 2 --> 2 A + e( 33 - 34) = 19.95711 eV 2 --> 2 A + e( 35 - 36) = 20.05515 eV 2 --> 2 A + e( 37 - 38) = 21.43539 eV 2 --> 2 A + e( 39 - 40) = 22.19160 eV 2 --> 2 A + e( 41 - 42) = 23.24708 eV 2 --> 2 A + e( 43 - 44) = 23.71218 eV 2 --> 2 A + e( 45 - 46) = 23.72058 eV 2 --> 2 A + e( 47 - 48) = 24.59284 eV 2 --> 2 A + e( 49 - 50) = 24.62924 eV 2 --> 2 A + e( 51 - 52) = 24.89267 eV 2 --> 2 A + e( 53 - 54) = 25.40222 eV 2 --> 2 A + e( 55 - 56) = 25.52777 eV 2 --> 2 A + e( 57 - 58) = 26.15924 eV 2 --> 2 A + e( 59 - 60) = 26.89894 eV 2 --> 2 A + e( 61 - 62) = 27.73994 eV 2 --> 2 A + e( 63 - 64) = 28.12475 eV 2 --> 2 A + e( 65 - 66) = 31.34232 eV 2 --> 2 A + e( 67 - 68) = 31.81735 eV 2 --> 2 A + e( 69 - 70) = 34.01022 eV 2 --> 2 A + e( 71 - 72) = 34.32782 eV 2 --> 2 A + e( 73 - 74) = 34.91688 eV 2 --> 2 A + e( 75 - 76) = 35.05102 eV 2 --> 2 A + e( 77 - 78) = 36.28107 eV 2 --> 2 A + e( 79 - 80) = 36.48313 eV 2 --> 2 A + e( 81 - 82) = 38.84530 eV 2 --> 2 A + e( 83 - 84) = 39.61162 eV 2 --> 2 A + e( 85 - 86) = 39.77695 eV 2 --> 2 A + e( 87 - 88) = 40.19380 eV 2 --> 2 A + e( 89 - 90) = 45.63010 eV 2 --> 2 A + e( 91 - 92) = 46.17062 eV 2 --> 2 A + e( 93 - 94) = 46.24467 eV 2 --> 2 A + e( 95 - 96) = 46.37698 eV 2 --> 2 A + e( 97 - 98) = 47.23025 eV 2 --> 2 A + e( 99 -100) = 47.81417 eV 2 --> 2 A + e(101 -102) = 52.47150 eV 2 --> 2 A + e(103 -104) = 52.87160 eV 2 --> 2 A + e(105 -106) = 53.09004 eV 2 --> 2 A + e(107 -108) = 53.52803 eV 2 --> 2 A + e(109 -110) = 54.61063 eV 2 --> 2 A + e(111 -112) = 54.90808 eV 2 --> 2 A + e(113 -114) = 55.18405 eV 2 --> 2 A + e(115 -116) = 55.21129 eV 2 --> 2 A + e(117 -118) = 56.09827 eV 2 --> 2 A + e(119 -120) = 56.95437 eV 2 --> 2 A + e(121 -122) = 56.96156 eV 2 --> 2 A + e(123 -124) = 57.91788 eV 2 --> 2 A + e(125 -126) = 58.16880 eV 2 --> 2 A + e(127 -128) = 58.17717 eV 2 --> 2 A + e(129 -130) = 59.24228 eV 2 --> 2 A + e(131 -132) = 59.37004 eV 2 --> 2 A + e(133 -134) = 64.04471 eV 2 --> 2 A + e(135 -136) = 65.45070 eV 2 --> 2 A + e(137 -138) = 65.71020 eV 2 --> 2 A + e(139 -140) = 65.74278 eV 2 --> 2 A + e(141 -142) = 66.11423 eV 2 --> 2 A + e(143 -144) = 66.78407 eV 2 --> 2 A + e(145 -146) = 67.14499 eV 2 --> 2 A + e(147 -148) = 67.56697 eV 2 --> 2 A + e(149 -150) = 68.02523 eV 2 --> 2 A + e(151 -152) = 68.58805 eV 2 --> 2 A + e(153 -154) = 69.19639 eV 2 --> 2 A + e(155 -156) = 69.48644 eV 2 --> 2 A + e(157 -158) = 70.65711 eV 2 --> 2 A + e(159 -160) = 71.47859 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.46667, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.55182 eV 2 --> 2 A + e( 3 - 4) = -4.95697 eV 2 --> 2 A + e( 5 - 6) = -1.36711 eV 2 --> 2 A + e( 7 - 8) = -0.91887 eV 2 --> 2 A + e( 9 - 10) = 2.64058 eV 2 --> 2 A + e( 11 - 12) = 3.04973 eV 2 --> 2 A + e( 13 - 14) = 4.45754 eV 2 --> 2 A + e( 15 - 16) = 4.83738 eV 2 --> 2 A + e( 17 - 18) = 6.40798 eV 2 --> 2 A + e( 19 - 20) = 7.03445 eV 2 --> 2 A + e( 21 - 22) = 7.75614 eV 2 --> 2 A + e( 23 - 24) = 7.82718 eV 2 --> 2 A + e( 25 - 26) = 8.00609 eV 2 --> 2 A + e( 27 - 28) = 8.29728 eV 2 --> 2 A + e( 29 - 30) = 10.07631 eV 2 --> 2 A + e( 31 - 32) = 10.89289 eV 2 --> 2 A + e( 33 - 34) = 19.94109 eV 2 --> 2 A + e( 35 - 36) = 20.07390 eV 2 --> 2 A + e( 37 - 38) = 21.31379 eV 2 --> 2 A + e( 39 - 40) = 22.31026 eV 2 --> 2 A + e( 41 - 42) = 23.16914 eV 2 --> 2 A + e( 43 - 44) = 23.55072 eV 2 --> 2 A + e( 45 - 46) = 23.78525 eV 2 --> 2 A + e( 47 - 48) = 24.44399 eV 2 --> 2 A + e( 49 - 50) = 24.75062 eV 2 --> 2 A + e( 51 - 52) = 24.81393 eV 2 --> 2 A + e( 53 - 54) = 25.51923 eV 2 --> 2 A + e( 55 - 56) = 25.65145 eV 2 --> 2 A + e( 57 - 58) = 26.06157 eV 2 --> 2 A + e( 59 - 60) = 27.03697 eV 2 --> 2 A + e( 61 - 62) = 27.65792 eV 2 --> 2 A + e( 63 - 64) = 28.16345 eV 2 --> 2 A + e( 65 - 66) = 31.28391 eV 2 --> 2 A + e( 67 - 68) = 31.90823 eV 2 --> 2 A + e( 69 - 70) = 33.97636 eV 2 --> 2 A + e( 71 - 72) = 34.39503 eV 2 --> 2 A + e( 73 - 74) = 34.88756 eV 2 --> 2 A + e( 75 - 76) = 35.06708 eV 2 --> 2 A + e( 77 - 78) = 36.26997 eV 2 --> 2 A + e( 79 - 80) = 36.54018 eV 2 --> 2 A + e( 81 - 82) = 38.72934 eV 2 --> 2 A + e( 83 - 84) = 39.71497 eV 2 --> 2 A + e( 85 - 86) = 39.74916 eV 2 --> 2 A + e( 87 - 88) = 40.26843 eV 2 --> 2 A + e( 89 - 90) = 45.26706 eV 2 --> 2 A + e( 91 - 92) = 46.08489 eV 2 --> 2 A + e( 93 - 94) = 46.09129 eV 2 --> 2 A + e( 95 - 96) = 46.36197 eV 2 --> 2 A + e( 97 - 98) = 47.40512 eV 2 --> 2 A + e( 99 -100) = 48.16916 eV 2 --> 2 A + e(101 -102) = 52.45783 eV 2 --> 2 A + e(103 -104) = 52.98388 eV 2 --> 2 A + e(105 -106) = 52.98519 eV 2 --> 2 A + e(107 -108) = 53.58516 eV 2 --> 2 A + e(109 -110) = 54.55309 eV 2 --> 2 A + e(111 -112) = 54.80489 eV 2 --> 2 A + e(113 -114) = 55.12507 eV 2 --> 2 A + e(115 -116) = 55.29605 eV 2 --> 2 A + e(117 -118) = 56.01591 eV 2 --> 2 A + e(119 -120) = 56.84470 eV 2 --> 2 A + e(121 -122) = 57.13111 eV 2 --> 2 A + e(123 -124) = 58.00874 eV 2 --> 2 A + e(125 -126) = 58.15438 eV 2 --> 2 A + e(127 -128) = 58.16832 eV 2 --> 2 A + e(129 -130) = 59.26300 eV 2 --> 2 A + e(131 -132) = 59.48828 eV 2 --> 2 A + e(133 -134) = 63.70148 eV 2 --> 2 A + e(135 -136) = 65.32534 eV 2 --> 2 A + e(137 -138) = 65.68353 eV 2 --> 2 A + e(139 -140) = 65.74027 eV 2 --> 2 A + e(141 -142) = 66.45315 eV 2 --> 2 A + e(143 -144) = 66.93783 eV 2 --> 2 A + e(145 -146) = 67.04607 eV 2 --> 2 A + e(147 -148) = 67.60019 eV 2 --> 2 A + e(149 -150) = 67.83988 eV 2 --> 2 A + e(151 -152) = 68.46949 eV 2 --> 2 A + e(153 -154) = 69.39628 eV 2 --> 2 A + e(155 -156) = 69.61790 eV 2 --> 2 A + e(157 -158) = 70.55846 eV 2 --> 2 A + e(159 -160) = 71.61964 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.45833, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.61539 eV 2 --> 2 A + e( 3 - 4) = -4.87197 eV 2 --> 2 A + e( 5 - 6) = -1.41878 eV 2 --> 2 A + e( 7 - 8) = -0.86313 eV 2 --> 2 A + e( 9 - 10) = 2.53308 eV 2 --> 2 A + e( 11 - 12) = 3.04235 eV 2 --> 2 A + e( 13 - 14) = 4.48297 eV 2 --> 2 A + e( 15 - 16) = 4.95192 eV 2 --> 2 A + e( 17 - 18) = 6.26402 eV 2 --> 2 A + e( 19 - 20) = 7.04101 eV 2 --> 2 A + e( 21 - 22) = 7.75473 eV 2 --> 2 A + e( 23 - 24) = 7.81235 eV 2 --> 2 A + e( 25 - 26) = 8.03255 eV 2 --> 2 A + e( 27 - 28) = 8.43722 eV 2 --> 2 A + e( 29 - 30) = 9.96693 eV 2 --> 2 A + e( 31 - 32) = 10.98443 eV 2 --> 2 A + e( 33 - 34) = 19.92476 eV 2 --> 2 A + e( 35 - 36) = 20.09428 eV 2 --> 2 A + e( 37 - 38) = 21.19497 eV 2 --> 2 A + e( 39 - 40) = 22.41573 eV 2 --> 2 A + e( 41 - 42) = 23.09178 eV 2 --> 2 A + e( 43 - 44) = 23.38974 eV 2 --> 2 A + e( 45 - 46) = 23.85504 eV 2 --> 2 A + e( 47 - 48) = 24.29258 eV 2 --> 2 A + e( 49 - 50) = 24.74650 eV 2 --> 2 A + e( 51 - 52) = 24.86258 eV 2 --> 2 A + e( 53 - 54) = 25.63079 eV 2 --> 2 A + e( 55 - 56) = 25.77831 eV 2 --> 2 A + e( 57 - 58) = 25.97246 eV 2 --> 2 A + e( 59 - 60) = 27.16975 eV 2 --> 2 A + e( 61 - 62) = 27.57341 eV 2 --> 2 A + e( 63 - 64) = 28.19434 eV 2 --> 2 A + e( 65 - 66) = 31.23315 eV 2 --> 2 A + e( 67 - 68) = 32.00187 eV 2 --> 2 A + e( 69 - 70) = 33.94896 eV 2 --> 2 A + e( 71 - 72) = 34.46512 eV 2 --> 2 A + e( 73 - 74) = 34.85645 eV 2 --> 2 A + e( 75 - 76) = 35.08290 eV 2 --> 2 A + e( 77 - 78) = 36.26606 eV 2 --> 2 A + e( 79 - 80) = 36.60287 eV 2 --> 2 A + e( 81 - 82) = 38.61719 eV 2 --> 2 A + e( 83 - 84) = 39.65547 eV 2 --> 2 A + e( 85 - 86) = 39.88956 eV 2 --> 2 A + e( 87 - 88) = 40.34483 eV 2 --> 2 A + e( 89 - 90) = 44.90612 eV 2 --> 2 A + e( 91 - 92) = 45.94094 eV 2 --> 2 A + e( 93 - 94) = 45.98756 eV 2 --> 2 A + e( 95 - 96) = 46.33417 eV 2 --> 2 A + e( 97 - 98) = 47.58311 eV 2 --> 2 A + e( 99 -100) = 48.51686 eV 2 --> 2 A + e(101 -102) = 52.45731 eV 2 --> 2 A + e(103 -104) = 52.86865 eV 2 --> 2 A + e(105 -106) = 53.10527 eV 2 --> 2 A + e(107 -108) = 53.64297 eV 2 --> 2 A + e(109 -110) = 54.51601 eV 2 --> 2 A + e(111 -112) = 54.69334 eV 2 --> 2 A + e(113 -114) = 55.02506 eV 2 --> 2 A + e(115 -116) = 55.34356 eV 2 --> 2 A + e(117 -118) = 55.97643 eV 2 --> 2 A + e(119 -120) = 56.76636 eV 2 --> 2 A + e(121 -122) = 57.31605 eV 2 --> 2 A + e(123 -124) = 58.06354 eV 2 --> 2 A + e(125 -126) = 58.13626 eV 2 --> 2 A + e(127 -128) = 58.15731 eV 2 --> 2 A + e(129 -130) = 59.28651 eV 2 --> 2 A + e(131 -132) = 59.63886 eV 2 --> 2 A + e(133 -134) = 63.36058 eV 2 --> 2 A + e(135 -136) = 65.17669 eV 2 --> 2 A + e(137 -138) = 65.66524 eV 2 --> 2 A + e(139 -140) = 65.76837 eV 2 --> 2 A + e(141 -142) = 66.78746 eV 2 --> 2 A + e(143 -144) = 66.93766 eV 2 --> 2 A + e(145 -146) = 67.05470 eV 2 --> 2 A + e(147 -148) = 67.59852 eV 2 --> 2 A + e(149 -150) = 67.65863 eV 2 --> 2 A + e(151 -152) = 68.40636 eV 2 --> 2 A + e(153 -154) = 69.59586 eV 2 --> 2 A + e(155 -156) = 69.73739 eV 2 --> 2 A + e(157 -158) = 70.48175 eV 2 --> 2 A + e(159 -160) = 71.75407 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.45000, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.67654 eV 2 --> 2 A + e( 3 - 4) = -4.78467 eV 2 --> 2 A + e( 5 - 6) = -1.46906 eV 2 --> 2 A + e( 7 - 8) = -0.80895 eV 2 --> 2 A + e( 9 - 10) = 2.42080 eV 2 --> 2 A + e( 11 - 12) = 3.02790 eV 2 --> 2 A + e( 13 - 14) = 4.51998 eV 2 --> 2 A + e( 15 - 16) = 5.07345 eV 2 --> 2 A + e( 17 - 18) = 6.11434 eV 2 --> 2 A + e( 19 - 20) = 7.04000 eV 2 --> 2 A + e( 21 - 22) = 7.75892 eV 2 --> 2 A + e( 23 - 24) = 7.79982 eV 2 --> 2 A + e( 25 - 26) = 8.06009 eV 2 --> 2 A + e( 27 - 28) = 8.58434 eV 2 --> 2 A + e( 29 - 30) = 9.85693 eV 2 --> 2 A + e( 31 - 32) = 11.07241 eV 2 --> 2 A + e( 33 - 34) = 19.90781 eV 2 --> 2 A + e( 35 - 36) = 20.11575 eV 2 --> 2 A + e( 37 - 38) = 21.07895 eV 2 --> 2 A + e( 39 - 40) = 22.49043 eV 2 --> 2 A + e( 41 - 42) = 23.01454 eV 2 --> 2 A + e( 43 - 44) = 23.25491 eV 2 --> 2 A + e( 45 - 46) = 23.91932 eV 2 --> 2 A + e( 47 - 48) = 24.13880 eV 2 --> 2 A + e( 49 - 50) = 24.69270 eV 2 --> 2 A + e( 51 - 52) = 24.96699 eV 2 --> 2 A + e( 53 - 54) = 25.73633 eV 2 --> 2 A + e( 55 - 56) = 25.89124 eV 2 --> 2 A + e( 57 - 58) = 25.90762 eV 2 --> 2 A + e( 59 - 60) = 27.28796 eV 2 --> 2 A + e( 61 - 62) = 27.49523 eV 2 --> 2 A + e( 63 - 64) = 28.21608 eV 2 --> 2 A + e( 65 - 66) = 31.19453 eV 2 --> 2 A + e( 67 - 68) = 32.09665 eV 2 --> 2 A + e( 69 - 70) = 33.92824 eV 2 --> 2 A + e( 71 - 72) = 34.53611 eV 2 --> 2 A + e( 73 - 74) = 34.82346 eV 2 --> 2 A + e( 75 - 76) = 35.09896 eV 2 --> 2 A + e( 77 - 78) = 36.26805 eV 2 --> 2 A + e( 79 - 80) = 36.67070 eV 2 --> 2 A + e( 81 - 82) = 38.50850 eV 2 --> 2 A + e( 83 - 84) = 39.59852 eV 2 --> 2 A + e( 85 - 86) = 40.03206 eV 2 --> 2 A + e( 87 - 88) = 40.42183 eV 2 --> 2 A + e( 89 - 90) = 44.54779 eV 2 --> 2 A + e( 91 - 92) = 45.79361 eV 2 --> 2 A + e( 93 - 94) = 45.87871 eV 2 --> 2 A + e( 95 - 96) = 46.29569 eV 2 --> 2 A + e( 97 - 98) = 47.76405 eV 2 --> 2 A + e( 99 -100) = 48.85386 eV 2 --> 2 A + e(101 -102) = 52.46643 eV 2 --> 2 A + e(103 -104) = 52.74854 eV 2 --> 2 A + e(105 -106) = 53.22738 eV 2 --> 2 A + e(107 -108) = 53.70241 eV 2 --> 2 A + e(109 -110) = 54.49867 eV 2 --> 2 A + e(111 -112) = 54.57780 eV 2 --> 2 A + e(113 -114) = 54.88863 eV 2 --> 2 A + e(115 -116) = 55.33841 eV 2 --> 2 A + e(117 -118) = 55.99116 eV 2 --> 2 A + e(119 -120) = 56.72504 eV 2 --> 2 A + e(121 -122) = 57.50898 eV 2 --> 2 A + e(123 -124) = 58.08951 eV 2 --> 2 A + e(125 -126) = 58.11352 eV 2 --> 2 A + e(127 -128) = 58.14459 eV 2 --> 2 A + e(129 -130) = 59.31205 eV 2 --> 2 A + e(131 -132) = 59.81582 eV 2 --> 2 A + e(133 -134) = 63.02249 eV 2 --> 2 A + e(135 -136) = 65.02568 eV 2 --> 2 A + e(137 -138) = 65.66946 eV 2 --> 2 A + e(139 -140) = 65.79293 eV 2 --> 2 A + e(141 -142) = 66.82209 eV 2 --> 2 A + e(143 -144) = 67.11441 eV 2 --> 2 A + e(145 -146) = 67.12484 eV 2 --> 2 A + e(147 -148) = 67.48280 eV 2 --> 2 A + e(149 -150) = 67.53968 eV 2 --> 2 A + e(151 -152) = 68.42605 eV 2 --> 2 A + e(153 -154) = 69.79438 eV 2 --> 2 A + e(155 -156) = 69.84466 eV 2 --> 2 A + e(157 -158) = 70.43063 eV 2 --> 2 A + e(159 -160) = 71.88013 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.44167, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.73517 eV 2 --> 2 A + e( 3 - 4) = -4.69507 eV 2 --> 2 A + e( 5 - 6) = -1.51794 eV 2 --> 2 A + e( 7 - 8) = -0.75723 eV 2 --> 2 A + e( 9 - 10) = 2.30630 eV 2 --> 2 A + e( 11 - 12) = 3.00817 eV 2 --> 2 A + e( 13 - 14) = 4.56601 eV 2 --> 2 A + e( 15 - 16) = 5.19892 eV 2 --> 2 A + e( 17 - 18) = 5.96077 eV 2 --> 2 A + e( 19 - 20) = 7.03367 eV 2 --> 2 A + e( 21 - 22) = 7.76669 eV 2 --> 2 A + e( 23 - 24) = 7.79065 eV 2 --> 2 A + e( 25 - 26) = 8.08698 eV 2 --> 2 A + e( 27 - 28) = 8.73652 eV 2 --> 2 A + e( 29 - 30) = 9.74666 eV 2 --> 2 A + e( 31 - 32) = 11.15713 eV 2 --> 2 A + e( 33 - 34) = 19.89008 eV 2 --> 2 A + e( 35 - 36) = 20.13924 eV 2 --> 2 A + e( 37 - 38) = 20.96554 eV 2 --> 2 A + e( 39 - 40) = 22.50213 eV 2 --> 2 A + e( 41 - 42) = 22.93794 eV 2 --> 2 A + e( 43 - 44) = 23.18001 eV 2 --> 2 A + e( 45 - 46) = 23.97550 eV 2 --> 2 A + e( 47 - 48) = 23.98360 eV 2 --> 2 A + e( 49 - 50) = 24.65548 eV 2 --> 2 A + e( 51 - 52) = 25.06376 eV 2 --> 2 A + e( 53 - 54) = 25.81682 eV 2 --> 2 A + e( 55 - 56) = 25.83566 eV 2 --> 2 A + e( 57 - 58) = 26.03878 eV 2 --> 2 A + e( 59 - 60) = 27.32394 eV 2 --> 2 A + e( 61 - 62) = 27.48685 eV 2 --> 2 A + e( 63 - 64) = 28.22946 eV 2 --> 2 A + e( 65 - 66) = 31.16890 eV 2 --> 2 A + e( 67 - 68) = 32.19130 eV 2 --> 2 A + e( 69 - 70) = 33.91490 eV 2 --> 2 A + e( 71 - 72) = 34.60604 eV 2 --> 2 A + e( 73 - 74) = 34.78953 eV 2 --> 2 A + e( 75 - 76) = 35.11678 eV 2 --> 2 A + e( 77 - 78) = 36.27553 eV 2 --> 2 A + e( 79 - 80) = 36.74317 eV 2 --> 2 A + e( 81 - 82) = 38.40372 eV 2 --> 2 A + e( 83 - 84) = 39.54441 eV 2 --> 2 A + e( 85 - 86) = 40.17631 eV 2 --> 2 A + e( 87 - 88) = 40.49872 eV 2 --> 2 A + e( 89 - 90) = 44.19261 eV 2 --> 2 A + e( 91 - 92) = 45.64931 eV 2 --> 2 A + e( 93 - 94) = 45.76102 eV 2 --> 2 A + e( 95 - 96) = 46.24756 eV 2 --> 2 A + e( 97 - 98) = 47.94795 eV 2 --> 2 A + e( 99 -100) = 49.17532 eV 2 --> 2 A + e(101 -102) = 52.48133 eV 2 --> 2 A + e(103 -104) = 52.63003 eV 2 --> 2 A + e(105 -106) = 53.34330 eV 2 --> 2 A + e(107 -108) = 53.76442 eV 2 --> 2 A + e(109 -110) = 54.46367 eV 2 --> 2 A + e(111 -112) = 54.50010 eV 2 --> 2 A + e(113 -114) = 54.72678 eV 2 --> 2 A + e(115 -116) = 55.28917 eV 2 --> 2 A + e(117 -118) = 56.05122 eV 2 --> 2 A + e(119 -120) = 56.71347 eV 2 --> 2 A + e(121 -122) = 57.70921 eV 2 --> 2 A + e(123 -124) = 58.08711 eV 2 --> 2 A + e(125 -126) = 58.09349 eV 2 --> 2 A + e(127 -128) = 58.13117 eV 2 --> 2 A + e(129 -130) = 59.33749 eV 2 --> 2 A + e(131 -132) = 60.01036 eV 2 --> 2 A + e(133 -134) = 62.68805 eV 2 --> 2 A + e(135 -136) = 64.88083 eV 2 --> 2 A + e(137 -138) = 65.68494 eV 2 --> 2 A + e(139 -140) = 65.81429 eV 2 --> 2 A + e(141 -142) = 66.69938 eV 2 --> 2 A + e(143 -144) = 67.14501 eV 2 --> 2 A + e(145 -146) = 67.29760 eV 2 --> 2 A + e(147 -148) = 67.42779 eV 2 --> 2 A + e(149 -150) = 67.44728 eV 2 --> 2 A + e(151 -152) = 68.52524 eV 2 --> 2 A + e(153 -154) = 69.93612 eV 2 --> 2 A + e(155 -156) = 69.99135 eV 2 --> 2 A + e(157 -158) = 70.40907 eV 2 --> 2 A + e(159 -160) = 71.99419 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.43333, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.79137 eV 2 --> 2 A + e( 3 - 4) = -4.60319 eV 2 --> 2 A + e( 5 - 6) = -1.56504 eV 2 --> 2 A + e( 7 - 8) = -0.70892 eV 2 --> 2 A + e( 9 - 10) = 2.19238 eV 2 --> 2 A + e( 11 - 12) = 2.98500 eV 2 --> 2 A + e( 13 - 14) = 4.61981 eV 2 --> 2 A + e( 15 - 16) = 5.32645 eV 2 --> 2 A + e( 17 - 18) = 5.80466 eV 2 --> 2 A + e( 19 - 20) = 7.02363 eV 2 --> 2 A + e( 21 - 22) = 7.77645 eV 2 --> 2 A + e( 23 - 24) = 7.78486 eV 2 --> 2 A + e( 25 - 26) = 8.11420 eV 2 --> 2 A + e( 27 - 28) = 8.89155 eV 2 --> 2 A + e( 29 - 30) = 9.63655 eV 2 --> 2 A + e( 31 - 32) = 11.23732 eV 2 --> 2 A + e( 33 - 34) = 19.87145 eV 2 --> 2 A + e( 35 - 36) = 20.16393 eV 2 --> 2 A + e( 37 - 38) = 20.85537 eV 2 --> 2 A + e( 39 - 40) = 22.42640 eV 2 --> 2 A + e( 41 - 42) = 22.86158 eV 2 --> 2 A + e( 43 - 44) = 23.19052 eV 2 --> 2 A + e( 45 - 46) = 23.82598 eV 2 --> 2 A + e( 47 - 48) = 24.02062 eV 2 --> 2 A + e( 49 - 50) = 24.63810 eV 2 --> 2 A + e( 51 - 52) = 25.15456 eV 2 --> 2 A + e( 53 - 54) = 25.74945 eV 2 --> 2 A + e( 55 - 56) = 25.92866 eV 2 --> 2 A + e( 57 - 58) = 26.17107 eV 2 --> 2 A + e( 59 - 60) = 27.24983 eV 2 --> 2 A + e( 61 - 62) = 27.57498 eV 2 --> 2 A + e( 63 - 64) = 28.23258 eV 2 --> 2 A + e( 65 - 66) = 31.15864 eV 2 --> 2 A + e( 67 - 68) = 32.28616 eV 2 --> 2 A + e( 69 - 70) = 33.90860 eV 2 --> 2 A + e( 71 - 72) = 34.67210 eV 2 --> 2 A + e( 73 - 74) = 34.75362 eV 2 --> 2 A + e( 75 - 76) = 35.13871 eV 2 --> 2 A + e( 77 - 78) = 36.28971 eV 2 --> 2 A + e( 79 - 80) = 36.81964 eV 2 --> 2 A + e( 81 - 82) = 38.30225 eV 2 --> 2 A + e( 83 - 84) = 39.49389 eV 2 --> 2 A + e( 85 - 86) = 40.32192 eV 2 --> 2 A + e( 87 - 88) = 40.57746 eV 2 --> 2 A + e( 89 - 90) = 43.84120 eV 2 --> 2 A + e( 91 - 92) = 45.50805 eV 2 --> 2 A + e( 93 - 94) = 45.63583 eV 2 --> 2 A + e( 95 - 96) = 46.19131 eV 2 --> 2 A + e( 97 - 98) = 48.13473 eV 2 --> 2 A + e( 99 -100) = 49.47417 eV 2 --> 2 A + e(101 -102) = 52.49641 eV 2 --> 2 A + e(103 -104) = 52.52215 eV 2 --> 2 A + e(105 -106) = 53.44035 eV 2 --> 2 A + e(107 -108) = 53.82955 eV 2 --> 2 A + e(109 -110) = 54.36253 eV 2 --> 2 A + e(111 -112) = 54.51905 eV 2 --> 2 A + e(113 -114) = 54.55303 eV 2 --> 2 A + e(115 -116) = 55.21401 eV 2 --> 2 A + e(117 -118) = 56.13641 eV 2 --> 2 A + e(119 -120) = 56.72515 eV 2 --> 2 A + e(121 -122) = 57.91267 eV 2 --> 2 A + e(123 -124) = 58.05585 eV 2 --> 2 A + e(125 -126) = 58.08419 eV 2 --> 2 A + e(127 -128) = 58.12153 eV 2 --> 2 A + e(129 -130) = 59.36321 eV 2 --> 2 A + e(131 -132) = 60.21467 eV 2 --> 2 A + e(133 -134) = 62.35736 eV 2 --> 2 A + e(135 -136) = 64.74586 eV 2 --> 2 A + e(137 -138) = 65.70254 eV 2 --> 2 A + e(139 -140) = 65.82975 eV 2 --> 2 A + e(141 -142) = 66.57917 eV 2 --> 2 A + e(143 -144) = 67.11010 eV 2 --> 2 A + e(145 -146) = 67.13510 eV 2 --> 2 A + e(147 -148) = 67.29593 eV 2 --> 2 A + e(149 -150) = 67.75205 eV 2 --> 2 A + e(151 -152) = 68.67597 eV 2 --> 2 A + e(153 -154) = 70.00991 eV 2 --> 2 A + e(155 -156) = 70.18572 eV 2 --> 2 A + e(157 -158) = 70.41849 eV 2 --> 2 A + e(159 -160) = 72.09760 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.42500, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.84517 eV 2 --> 2 A + e( 3 - 4) = -4.50906 eV 2 --> 2 A + e( 5 - 6) = -1.61041 eV 2 --> 2 A + e( 7 - 8) = -0.66523 eV 2 --> 2 A + e( 9 - 10) = 2.08147 eV 2 --> 2 A + e( 11 - 12) = 2.95923 eV 2 --> 2 A + e( 13 - 14) = 4.68009 eV 2 --> 2 A + e( 15 - 16) = 5.45365 eV 2 --> 2 A + e( 17 - 18) = 5.64705 eV 2 --> 2 A + e( 19 - 20) = 7.01103 eV 2 --> 2 A + e( 21 - 22) = 7.78301 eV 2 --> 2 A + e( 23 - 24) = 7.78716 eV 2 --> 2 A + e( 25 - 26) = 8.14132 eV 2 --> 2 A + e( 27 - 28) = 9.04881 eV 2 --> 2 A + e( 29 - 30) = 9.52716 eV 2 --> 2 A + e( 31 - 32) = 11.31430 eV 2 --> 2 A + e( 33 - 34) = 19.85208 eV 2 --> 2 A + e( 35 - 36) = 20.19069 eV 2 --> 2 A + e( 37 - 38) = 20.74864 eV 2 --> 2 A + e( 39 - 40) = 22.28494 eV 2 --> 2 A + e( 41 - 42) = 22.78572 eV 2 --> 2 A + e( 43 - 44) = 23.26612 eV 2 --> 2 A + e( 45 - 46) = 23.66909 eV 2 --> 2 A + e( 47 - 48) = 24.05282 eV 2 --> 2 A + e( 49 - 50) = 24.64291 eV 2 --> 2 A + e( 51 - 52) = 25.23960 eV 2 --> 2 A + e( 53 - 54) = 25.68799 eV 2 --> 2 A + e( 55 - 56) = 26.01536 eV 2 --> 2 A + e( 57 - 58) = 26.30351 eV 2 --> 2 A + e( 59 - 60) = 27.15284 eV 2 --> 2 A + e( 61 - 62) = 27.66900 eV 2 --> 2 A + e( 63 - 64) = 28.22845 eV 2 --> 2 A + e( 65 - 66) = 31.16562 eV 2 --> 2 A + e( 67 - 68) = 32.38223 eV 2 --> 2 A + e( 69 - 70) = 33.90969 eV 2 --> 2 A + e( 71 - 72) = 34.71622 eV 2 --> 2 A + e( 73 - 74) = 34.73180 eV 2 --> 2 A + e( 75 - 76) = 35.16841 eV 2 --> 2 A + e( 77 - 78) = 36.30875 eV 2 --> 2 A + e( 79 - 80) = 36.89922 eV 2 --> 2 A + e( 81 - 82) = 38.20432 eV 2 --> 2 A + e( 83 - 84) = 39.44756 eV 2 --> 2 A + e( 85 - 86) = 40.46847 eV 2 --> 2 A + e( 87 - 88) = 40.65463 eV 2 --> 2 A + e( 89 - 90) = 43.49386 eV 2 --> 2 A + e( 91 - 92) = 45.36991 eV 2 --> 2 A + e( 93 - 94) = 45.50637 eV 2 --> 2 A + e( 95 - 96) = 46.12813 eV 2 --> 2 A + e( 97 - 98) = 48.32435 eV 2 --> 2 A + e( 99 -100) = 49.74035 eV 2 --> 2 A + e(101 -102) = 52.43699 eV 2 --> 2 A + e(103 -104) = 52.50422 eV 2 --> 2 A + e(105 -106) = 53.49583 eV 2 --> 2 A + e(107 -108) = 53.89781 eV 2 --> 2 A + e(109 -110) = 54.29445 eV 2 --> 2 A + e(111 -112) = 54.38147 eV 2 --> 2 A + e(113 -114) = 54.55436 eV 2 --> 2 A + e(115 -116) = 55.12697 eV 2 --> 2 A + e(117 -118) = 56.23170 eV 2 --> 2 A + e(119 -120) = 56.75278 eV 2 --> 2 A + e(121 -122) = 58.02029 eV 2 --> 2 A + e(123 -124) = 58.05693 eV 2 --> 2 A + e(125 -126) = 58.06682 eV 2 --> 2 A + e(127 -128) = 58.17870 eV 2 --> 2 A + e(129 -130) = 59.38925 eV 2 --> 2 A + e(131 -132) = 60.42283 eV 2 --> 2 A + e(133 -134) = 62.03128 eV 2 --> 2 A + e(135 -136) = 64.62250 eV 2 --> 2 A + e(137 -138) = 65.70639 eV 2 --> 2 A + e(139 -140) = 65.83893 eV 2 --> 2 A + e(141 -142) = 66.47555 eV 2 --> 2 A + e(143 -144) = 66.97155 eV 2 --> 2 A + e(145 -146) = 67.00288 eV 2 --> 2 A + e(147 -148) = 67.18586 eV 2 --> 2 A + e(149 -150) = 68.05104 eV 2 --> 2 A + e(151 -152) = 68.85356 eV 2 --> 2 A + e(153 -154) = 70.06347 eV 2 --> 2 A + e(155 -156) = 70.37668 eV 2 --> 2 A + e(157 -158) = 70.46052 eV 2 --> 2 A + e(159 -160) = 72.19084 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.41667, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.89644 eV 2 --> 2 A + e( 3 - 4) = -4.41276 eV 2 --> 2 A + e( 5 - 6) = -1.65389 eV 2 --> 2 A + e( 7 - 8) = -0.62756 eV 2 --> 2 A + e( 9 - 10) = 1.97609 eV 2 --> 2 A + e( 11 - 12) = 2.93210 eV 2 --> 2 A + e( 13 - 14) = 4.74591 eV 2 --> 2 A + e( 15 - 16) = 5.48837 eV 2 --> 2 A + e( 17 - 18) = 5.57991 eV 2 --> 2 A + e( 19 - 20) = 6.99695 eV 2 --> 2 A + e( 21 - 22) = 7.78621 eV 2 --> 2 A + e( 23 - 24) = 7.79714 eV 2 --> 2 A + e( 25 - 26) = 8.16826 eV 2 --> 2 A + e( 27 - 28) = 9.20690 eV 2 --> 2 A + e( 29 - 30) = 9.41886 eV 2 --> 2 A + e( 31 - 32) = 11.38731 eV 2 --> 2 A + e( 33 - 34) = 19.83148 eV 2 --> 2 A + e( 35 - 36) = 20.21965 eV 2 --> 2 A + e( 37 - 38) = 20.64596 eV 2 --> 2 A + e( 39 - 40) = 22.11091 eV 2 --> 2 A + e( 41 - 42) = 22.71060 eV 2 --> 2 A + e( 43 - 44) = 23.37540 eV 2 --> 2 A + e( 45 - 46) = 23.51262 eV 2 --> 2 A + e( 47 - 48) = 24.07186 eV 2 --> 2 A + e( 49 - 50) = 24.66903 eV 2 --> 2 A + e( 51 - 52) = 25.31959 eV 2 --> 2 A + e( 53 - 54) = 25.63384 eV 2 --> 2 A + e( 55 - 56) = 26.09478 eV 2 --> 2 A + e( 57 - 58) = 26.43593 eV 2 --> 2 A + e( 59 - 60) = 27.05083 eV 2 --> 2 A + e( 61 - 62) = 27.74992 eV 2 --> 2 A + e( 63 - 64) = 28.21691 eV 2 --> 2 A + e( 65 - 66) = 31.19145 eV 2 --> 2 A + e( 67 - 68) = 32.47919 eV 2 --> 2 A + e( 69 - 70) = 33.91881 eV 2 --> 2 A + e( 71 - 72) = 34.67818 eV 2 --> 2 A + e( 73 - 74) = 34.77857 eV 2 --> 2 A + e( 75 - 76) = 35.20826 eV 2 --> 2 A + e( 77 - 78) = 36.33535 eV 2 --> 2 A + e( 79 - 80) = 36.98117 eV 2 --> 2 A + e( 81 - 82) = 38.10980 eV 2 --> 2 A + e( 83 - 84) = 39.40671 eV 2 --> 2 A + e( 85 - 86) = 40.61492 eV 2 --> 2 A + e( 87 - 88) = 40.73155 eV 2 --> 2 A + e( 89 - 90) = 43.15125 eV 2 --> 2 A + e( 91 - 92) = 45.23484 eV 2 --> 2 A + e( 93 - 94) = 45.37442 eV 2 --> 2 A + e( 95 - 96) = 46.05925 eV 2 --> 2 A + e( 97 - 98) = 48.51677 eV 2 --> 2 A + e( 99 -100) = 49.96015 eV 2 --> 2 A + e(101 -102) = 52.38894 eV 2 --> 2 A + e(103 -104) = 52.49506 eV 2 --> 2 A + e(105 -106) = 53.48376 eV 2 --> 2 A + e(107 -108) = 53.96951 eV 2 --> 2 A + e(109 -110) = 54.22701 eV 2 --> 2 A + e(111 -112) = 54.28356 eV 2 --> 2 A + e(113 -114) = 54.60501 eV 2 --> 2 A + e(115 -116) = 55.03535 eV 2 --> 2 A + e(117 -118) = 56.32960 eV 2 --> 2 A + e(119 -120) = 56.79236 eV 2 --> 2 A + e(121 -122) = 57.98106 eV 2 --> 2 A + e(123 -124) = 58.04681 eV 2 --> 2 A + e(125 -126) = 58.05932 eV 2 --> 2 A + e(127 -128) = 58.38526 eV 2 --> 2 A + e(129 -130) = 59.41620 eV 2 --> 2 A + e(131 -132) = 60.63090 eV 2 --> 2 A + e(133 -134) = 61.71074 eV 2 --> 2 A + e(135 -136) = 64.51177 eV 2 --> 2 A + e(137 -138) = 65.67061 eV 2 --> 2 A + e(139 -140) = 65.84038 eV 2 --> 2 A + e(141 -142) = 66.41429 eV 2 --> 2 A + e(143 -144) = 66.81181 eV 2 --> 2 A + e(145 -146) = 66.84372 eV 2 --> 2 A + e(147 -148) = 67.09689 eV 2 --> 2 A + e(149 -150) = 68.33379 eV 2 --> 2 A + e(151 -152) = 69.04387 eV 2 --> 2 A + e(153 -154) = 70.09462 eV 2 --> 2 A + e(155 -156) = 70.53466 eV 2 --> 2 A + e(157 -158) = 70.56370 eV 2 --> 2 A + e(159 -160) = 72.27635 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.40833, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.94530 eV 2 --> 2 A + e( 3 - 4) = -4.31444 eV 2 --> 2 A + e( 5 - 6) = -1.69557 eV 2 --> 2 A + e( 7 - 8) = -0.59769 eV 2 --> 2 A + e( 9 - 10) = 1.87829 eV 2 --> 2 A + e( 11 - 12) = 2.90411 eV 2 --> 2 A + e( 13 - 14) = 4.81641 eV 2 --> 2 A + e( 15 - 16) = 5.32952 eV 2 --> 2 A + e( 17 - 18) = 5.70210 eV 2 --> 2 A + e( 19 - 20) = 6.98162 eV 2 --> 2 A + e( 21 - 22) = 7.79362 eV 2 --> 2 A + e( 23 - 24) = 7.80551 eV 2 --> 2 A + e( 25 - 26) = 8.19457 eV 2 --> 2 A + e( 27 - 28) = 9.31244 eV 2 --> 2 A + e( 29 - 30) = 9.36495 eV 2 --> 2 A + e( 31 - 32) = 11.45590 eV 2 --> 2 A + e( 33 - 34) = 19.80977 eV 2 --> 2 A + e( 35 - 36) = 20.25053 eV 2 --> 2 A + e( 37 - 38) = 20.54656 eV 2 --> 2 A + e( 39 - 40) = 21.92231 eV 2 --> 2 A + e( 41 - 42) = 22.63575 eV 2 --> 2 A + e( 43 - 44) = 23.35667 eV 2 --> 2 A + e( 45 - 46) = 23.49885 eV 2 --> 2 A + e( 47 - 48) = 24.08120 eV 2 --> 2 A + e( 49 - 50) = 24.71485 eV 2 --> 2 A + e( 51 - 52) = 25.39417 eV 2 --> 2 A + e( 53 - 54) = 25.58445 eV 2 --> 2 A + e( 55 - 56) = 26.16834 eV 2 --> 2 A + e( 57 - 58) = 26.56695 eV 2 --> 2 A + e( 59 - 60) = 26.94477 eV 2 --> 2 A + e( 61 - 62) = 27.81230 eV 2 --> 2 A + e( 63 - 64) = 28.19396 eV 2 --> 2 A + e( 65 - 66) = 31.23549 eV 2 --> 2 A + e( 67 - 68) = 32.57589 eV 2 --> 2 A + e( 69 - 70) = 33.93585 eV 2 --> 2 A + e( 71 - 72) = 34.63902 eV 2 --> 2 A + e( 73 - 74) = 34.80964 eV 2 --> 2 A + e( 75 - 76) = 35.26069 eV 2 --> 2 A + e( 77 - 78) = 36.36385 eV 2 --> 2 A + e( 79 - 80) = 37.06263 eV 2 --> 2 A + e( 81 - 82) = 38.01844 eV 2 --> 2 A + e( 83 - 84) = 39.37115 eV 2 --> 2 A + e( 85 - 86) = 40.76117 eV 2 --> 2 A + e( 87 - 88) = 40.80587 eV 2 --> 2 A + e( 89 - 90) = 42.81389 eV 2 --> 2 A + e( 91 - 92) = 45.10281 eV 2 --> 2 A + e( 93 - 94) = 45.24199 eV 2 --> 2 A + e( 95 - 96) = 45.98522 eV 2 --> 2 A + e( 97 - 98) = 48.71178 eV 2 --> 2 A + e( 99 -100) = 50.11900 eV 2 --> 2 A + e(101 -102) = 52.39509 eV 2 --> 2 A + e(103 -104) = 52.45733 eV 2 --> 2 A + e(105 -106) = 53.39911 eV 2 --> 2 A + e(107 -108) = 54.04382 eV 2 --> 2 A + e(109 -110) = 54.10330 eV 2 --> 2 A + e(111 -112) = 54.33221 eV 2 --> 2 A + e(113 -114) = 54.67079 eV 2 --> 2 A + e(115 -116) = 54.94291 eV 2 --> 2 A + e(117 -118) = 56.42484 eV 2 --> 2 A + e(119 -120) = 56.83856 eV 2 --> 2 A + e(121 -122) = 57.93726 eV 2 --> 2 A + e(123 -124) = 58.02392 eV 2 --> 2 A + e(125 -126) = 58.04242 eV 2 --> 2 A + e(127 -128) = 58.61924 eV 2 --> 2 A + e(129 -130) = 59.44236 eV 2 --> 2 A + e(131 -132) = 60.83620 eV 2 --> 2 A + e(133 -134) = 61.39571 eV 2 --> 2 A + e(135 -136) = 64.41361 eV 2 --> 2 A + e(137 -138) = 65.57263 eV 2 --> 2 A + e(139 -140) = 65.83002 eV 2 --> 2 A + e(141 -142) = 66.41758 eV 2 --> 2 A + e(143 -144) = 66.65681 eV 2 --> 2 A + e(145 -146) = 66.66931 eV 2 --> 2 A + e(147 -148) = 67.00262 eV 2 --> 2 A + e(149 -150) = 68.59736 eV 2 --> 2 A + e(151 -152) = 69.23450 eV 2 --> 2 A + e(153 -154) = 70.09948 eV 2 --> 2 A + e(155 -156) = 70.63793 eV 2 --> 2 A + e(157 -158) = 70.74594 eV 2 --> 2 A + e(159 -160) = 72.35695 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.40000, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.99169 eV 2 --> 2 A + e( 3 - 4) = -4.21372 eV 2 --> 2 A + e( 5 - 6) = -1.73533 eV 2 --> 2 A + e( 7 - 8) = -0.57703 eV 2 --> 2 A + e( 9 - 10) = 1.79141 eV 2 --> 2 A + e( 11 - 12) = 2.87592 eV 2 --> 2 A + e( 13 - 14) = 4.89108 eV 2 --> 2 A + e( 15 - 16) = 5.17113 eV 2 --> 2 A + e( 17 - 18) = 5.81981 eV 2 --> 2 A + e( 19 - 20) = 6.96572 eV 2 --> 2 A + e( 21 - 22) = 7.80643 eV 2 --> 2 A + e( 23 - 24) = 7.81122 eV 2 --> 2 A + e( 25 - 26) = 8.22003 eV 2 --> 2 A + e( 27 - 28) = 9.20843 eV 2 --> 2 A + e( 29 - 30) = 9.52224 eV 2 --> 2 A + e( 31 - 32) = 11.51997 eV 2 --> 2 A + e( 33 - 34) = 19.78762 eV 2 --> 2 A + e( 35 - 36) = 20.28359 eV 2 --> 2 A + e( 37 - 38) = 20.45145 eV 2 --> 2 A + e( 39 - 40) = 21.72826 eV 2 --> 2 A + e( 41 - 42) = 22.56145 eV 2 --> 2 A + e( 43 - 44) = 23.20214 eV 2 --> 2 A + e( 45 - 46) = 23.62943 eV 2 --> 2 A + e( 47 - 48) = 24.08526 eV 2 --> 2 A + e( 49 - 50) = 24.77495 eV 2 --> 2 A + e( 51 - 52) = 25.46512 eV 2 --> 2 A + e( 53 - 54) = 25.54082 eV 2 --> 2 A + e( 55 - 56) = 26.23522 eV 2 --> 2 A + e( 57 - 58) = 26.69618 eV 2 --> 2 A + e( 59 - 60) = 26.83772 eV 2 --> 2 A + e( 61 - 62) = 27.85453 eV 2 --> 2 A + e( 63 - 64) = 28.16383 eV 2 --> 2 A + e( 65 - 66) = 31.30034 eV 2 --> 2 A + e( 67 - 68) = 32.67194 eV 2 --> 2 A + e( 69 - 70) = 33.96123 eV 2 --> 2 A + e( 71 - 72) = 34.59943 eV 2 --> 2 A + e( 73 - 74) = 34.82541 eV 2 --> 2 A + e( 75 - 76) = 35.32946 eV 2 --> 2 A + e( 77 - 78) = 36.39603 eV 2 --> 2 A + e( 79 - 80) = 37.14448 eV 2 --> 2 A + e( 81 - 82) = 37.92999 eV 2 --> 2 A + e( 83 - 84) = 39.34446 eV 2 --> 2 A + e( 85 - 86) = 40.87808 eV 2 --> 2 A + e( 87 - 88) = 40.90611 eV 2 --> 2 A + e( 89 - 90) = 42.48241 eV 2 --> 2 A + e( 91 - 92) = 44.97469 eV 2 --> 2 A + e( 93 - 94) = 45.11167 eV 2 --> 2 A + e( 95 - 96) = 45.90811 eV 2 --> 2 A + e( 97 - 98) = 48.90933 eV 2 --> 2 A + e( 99 -100) = 50.20722 eV 2 --> 2 A + e(101 -102) = 52.38200 eV 2 --> 2 A + e(103 -104) = 52.46525 eV 2 --> 2 A + e(105 -106) = 53.26262 eV 2 --> 2 A + e(107 -108) = 54.02206 eV 2 --> 2 A + e(109 -110) = 54.11999 eV 2 --> 2 A + e(111 -112) = 54.41926 eV 2 --> 2 A + e(113 -114) = 54.75191 eV 2 --> 2 A + e(115 -116) = 54.85219 eV 2 --> 2 A + e(117 -118) = 56.51536 eV 2 --> 2 A + e(119 -120) = 56.88931 eV 2 --> 2 A + e(121 -122) = 57.88969 eV 2 --> 2 A + e(123 -124) = 58.00281 eV 2 --> 2 A + e(125 -126) = 58.02288 eV 2 --> 2 A + e(127 -128) = 58.86466 eV 2 --> 2 A + e(129 -130) = 59.46879 eV 2 --> 2 A + e(131 -132) = 61.03778 eV 2 --> 2 A + e(133 -134) = 61.08724 eV 2 --> 2 A + e(135 -136) = 64.32893 eV 2 --> 2 A + e(137 -138) = 65.41423 eV 2 --> 2 A + e(139 -140) = 65.80407 eV 2 --> 2 A + e(141 -142) = 66.48234 eV 2 --> 2 A + e(143 -144) = 66.49911 eV 2 --> 2 A + e(145 -146) = 66.50670 eV 2 --> 2 A + e(147 -148) = 66.89840 eV 2 --> 2 A + e(149 -150) = 68.83656 eV 2 --> 2 A + e(151 -152) = 69.42212 eV 2 --> 2 A + e(153 -154) = 70.07941 eV 2 --> 2 A + e(155 -156) = 70.76776 eV 2 --> 2 A + e(157 -158) = 70.92283 eV 2 --> 2 A + e(159 -160) = 72.43707 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.39167, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.03559 eV 2 --> 2 A + e( 3 - 4) = -4.11085 eV 2 --> 2 A + e( 5 - 6) = -1.77311 eV 2 --> 2 A + e( 7 - 8) = -0.56776 eV 2 --> 2 A + e( 9 - 10) = 1.71710 eV 2 --> 2 A + e( 11 - 12) = 2.84793 eV 2 --> 2 A + e( 13 - 14) = 4.96966 eV 2 --> 2 A + e( 15 - 16) = 5.01313 eV 2 --> 2 A + e( 17 - 18) = 5.93111 eV 2 --> 2 A + e( 19 - 20) = 6.94960 eV 2 --> 2 A + e( 21 - 22) = 7.81351 eV 2 --> 2 A + e( 23 - 24) = 7.82531 eV 2 --> 2 A + e( 25 - 26) = 8.24575 eV 2 --> 2 A + e( 27 - 28) = 9.10870 eV 2 --> 2 A + e( 29 - 30) = 9.67815 eV 2 --> 2 A + e( 31 - 32) = 11.57928 eV 2 --> 2 A + e( 33 - 34) = 19.76473 eV 2 --> 2 A + e( 35 - 36) = 20.31886 eV 2 --> 2 A + e( 37 - 38) = 20.36024 eV 2 --> 2 A + e( 39 - 40) = 21.53308 eV 2 --> 2 A + e( 41 - 42) = 22.48772 eV 2 --> 2 A + e( 43 - 44) = 23.04970 eV 2 --> 2 A + e( 45 - 46) = 23.76328 eV 2 --> 2 A + e( 47 - 48) = 24.08814 eV 2 --> 2 A + e( 49 - 50) = 24.84605 eV 2 --> 2 A + e( 51 - 52) = 25.50285 eV 2 --> 2 A + e( 53 - 54) = 25.53176 eV 2 --> 2 A + e( 55 - 56) = 26.29744 eV 2 --> 2 A + e( 57 - 58) = 26.72991 eV 2 --> 2 A + e( 59 - 60) = 26.82291 eV 2 --> 2 A + e( 61 - 62) = 27.87794 eV 2 --> 2 A + e( 63 - 64) = 28.12529 eV 2 --> 2 A + e( 65 - 66) = 31.38534 eV 2 --> 2 A + e( 67 - 68) = 32.76726 eV 2 --> 2 A + e( 69 - 70) = 33.99513 eV 2 --> 2 A + e( 71 - 72) = 34.55981 eV 2 --> 2 A + e( 73 - 74) = 34.83000 eV 2 --> 2 A + e( 75 - 76) = 35.40821 eV 2 --> 2 A + e( 77 - 78) = 36.43201 eV 2 --> 2 A + e( 79 - 80) = 37.22358 eV 2 --> 2 A + e( 81 - 82) = 37.84410 eV 2 --> 2 A + e( 83 - 84) = 39.32544 eV 2 --> 2 A + e( 85 - 86) = 40.94570 eV 2 --> 2 A + e( 87 - 88) = 41.04877 eV 2 --> 2 A + e( 89 - 90) = 42.15752 eV 2 --> 2 A + e( 91 - 92) = 44.85012 eV 2 --> 2 A + e( 93 - 94) = 44.98601 eV 2 --> 2 A + e( 95 - 96) = 45.82817 eV 2 --> 2 A + e( 97 - 98) = 49.10927 eV 2 --> 2 A + e( 99 -100) = 50.22712 eV 2 --> 2 A + e(101 -102) = 52.26591 eV 2 --> 2 A + e(103 -104) = 52.59775 eV 2 --> 2 A + e(105 -106) = 53.09400 eV 2 --> 2 A + e(107 -108) = 53.98735 eV 2 --> 2 A + e(109 -110) = 54.19569 eV 2 --> 2 A + e(111 -112) = 54.52288 eV 2 --> 2 A + e(113 -114) = 54.76609 eV 2 --> 2 A + e(115 -116) = 54.84900 eV 2 --> 2 A + e(117 -118) = 56.59946 eV 2 --> 2 A + e(119 -120) = 56.94335 eV 2 --> 2 A + e(121 -122) = 57.83872 eV 2 --> 2 A + e(123 -124) = 57.98404 eV 2 --> 2 A + e(125 -126) = 58.00230 eV 2 --> 2 A + e(127 -128) = 59.12020 eV 2 --> 2 A + e(129 -130) = 59.49388 eV 2 --> 2 A + e(131 -132) = 60.78611 eV 2 --> 2 A + e(133 -134) = 61.23483 eV 2 --> 2 A + e(135 -136) = 64.25670 eV 2 --> 2 A + e(137 -138) = 65.21536 eV 2 --> 2 A + e(139 -140) = 65.75505 eV 2 --> 2 A + e(141 -142) = 66.34575 eV 2 --> 2 A + e(143 -144) = 66.36138 eV 2 --> 2 A + e(145 -146) = 66.59316 eV 2 --> 2 A + e(147 -148) = 66.78560 eV 2 --> 2 A + e(149 -150) = 69.04632 eV 2 --> 2 A + e(151 -152) = 69.60451 eV 2 --> 2 A + e(153 -154) = 70.03302 eV 2 --> 2 A + e(155 -156) = 70.91930 eV 2 --> 2 A + e(157 -158) = 71.09376 eV 2 --> 2 A + e(159 -160) = 72.51967 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.38333, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.07700 eV 2 --> 2 A + e( 3 - 4) = -4.00587 eV 2 --> 2 A + e( 5 - 6) = -1.80873 eV 2 --> 2 A + e( 7 - 8) = -0.57166 eV 2 --> 2 A + e( 9 - 10) = 1.65768 eV 2 --> 2 A + e( 11 - 12) = 2.82080 eV 2 --> 2 A + e( 13 - 14) = 4.85570 eV 2 --> 2 A + e( 15 - 16) = 5.05134 eV 2 --> 2 A + e( 17 - 18) = 6.03509 eV 2 --> 2 A + e( 19 - 20) = 6.93401 eV 2 --> 2 A + e( 21 - 22) = 7.81019 eV 2 --> 2 A + e( 23 - 24) = 7.85073 eV 2 --> 2 A + e( 25 - 26) = 8.26998 eV 2 --> 2 A + e( 27 - 28) = 9.01348 eV 2 --> 2 A + e( 29 - 30) = 9.83297 eV 2 --> 2 A + e( 31 - 32) = 11.63483 eV 2 --> 2 A + e( 33 - 34) = 19.74084 eV 2 --> 2 A + e( 35 - 36) = 20.27302 eV 2 --> 2 A + e( 37 - 38) = 20.35667 eV 2 --> 2 A + e( 39 - 40) = 21.34059 eV 2 --> 2 A + e( 41 - 42) = 22.41554 eV 2 --> 2 A + e( 43 - 44) = 22.90179 eV 2 --> 2 A + e( 45 - 46) = 23.89804 eV 2 --> 2 A + e( 47 - 48) = 24.09247 eV 2 --> 2 A + e( 49 - 50) = 24.92462 eV 2 --> 2 A + e( 51 - 52) = 25.47117 eV 2 --> 2 A + e( 53 - 54) = 25.59415 eV 2 --> 2 A + e( 55 - 56) = 26.35210 eV 2 --> 2 A + e( 57 - 58) = 26.62138 eV 2 --> 2 A + e( 59 - 60) = 26.94741 eV 2 --> 2 A + e( 61 - 62) = 27.88196 eV 2 --> 2 A + e( 63 - 64) = 28.08147 eV 2 --> 2 A + e( 65 - 66) = 31.48660 eV 2 --> 2 A + e( 67 - 68) = 32.86121 eV 2 --> 2 A + e( 69 - 70) = 34.03813 eV 2 --> 2 A + e( 71 - 72) = 34.52077 eV 2 --> 2 A + e( 73 - 74) = 34.82166 eV 2 --> 2 A + e( 75 - 76) = 35.49528 eV 2 --> 2 A + e( 77 - 78) = 36.47218 eV 2 --> 2 A + e( 79 - 80) = 37.29751 eV 2 --> 2 A + e( 81 - 82) = 37.76058 eV 2 --> 2 A + e( 83 - 84) = 39.31697 eV 2 --> 2 A + e( 85 - 86) = 41.00857 eV 2 --> 2 A + e( 87 - 88) = 41.18745 eV 2 --> 2 A + e( 89 - 90) = 41.84005 eV 2 --> 2 A + e( 91 - 92) = 44.72980 eV 2 --> 2 A + e( 93 - 94) = 44.86778 eV 2 --> 2 A + e( 95 - 96) = 45.74592 eV 2 --> 2 A + e( 97 - 98) = 49.31187 eV 2 --> 2 A + e( 99 -100) = 50.19189 eV 2 --> 2 A + e(101 -102) = 52.11410 eV 2 --> 2 A + e(103 -104) = 52.77834 eV 2 --> 2 A + e(105 -106) = 52.90551 eV 2 --> 2 A + e(107 -108) = 53.99566 eV 2 --> 2 A + e(109 -110) = 54.26513 eV 2 --> 2 A + e(111 -112) = 54.62968 eV 2 --> 2 A + e(113 -114) = 54.69116 eV 2 --> 2 A + e(115 -116) = 54.96327 eV 2 --> 2 A + e(117 -118) = 56.67622 eV 2 --> 2 A + e(119 -120) = 57.00069 eV 2 --> 2 A + e(121 -122) = 57.78620 eV 2 --> 2 A + e(123 -124) = 57.96815 eV 2 --> 2 A + e(125 -126) = 57.98123 eV 2 --> 2 A + e(127 -128) = 59.38512 eV 2 --> 2 A + e(129 -130) = 59.51889 eV 2 --> 2 A + e(131 -132) = 60.49382 eV 2 --> 2 A + e(133 -134) = 61.42771 eV 2 --> 2 A + e(135 -136) = 64.19603 eV 2 --> 2 A + e(137 -138) = 64.98850 eV 2 --> 2 A + e(139 -140) = 65.67540 eV 2 --> 2 A + e(141 -142) = 66.21938 eV 2 --> 2 A + e(143 -144) = 66.22071 eV 2 --> 2 A + e(145 -146) = 66.66866 eV 2 --> 2 A + e(147 -148) = 66.73253 eV 2 --> 2 A + e(149 -150) = 69.21681 eV 2 --> 2 A + e(151 -152) = 69.78088 eV 2 --> 2 A + e(153 -154) = 69.96027 eV 2 --> 2 A + e(155 -156) = 71.08788 eV 2 --> 2 A + e(157 -158) = 71.25851 eV 2 --> 2 A + e(159 -160) = 72.60715 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.37500, 0.12500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.11585 eV 2 --> 2 A + e( 3 - 4) = -3.89897 eV 2 --> 2 A + e( 5 - 6) = -1.84247 eV 2 --> 2 A + e( 7 - 8) = -0.59006 eV 2 --> 2 A + e( 9 - 10) = 1.61499 eV 2 --> 2 A + e( 11 - 12) = 2.79422 eV 2 --> 2 A + e( 13 - 14) = 4.69921 eV 2 --> 2 A + e( 15 - 16) = 5.13617 eV 2 --> 2 A + e( 17 - 18) = 6.13023 eV 2 --> 2 A + e( 19 - 20) = 6.91827 eV 2 --> 2 A + e( 21 - 22) = 7.79929 eV 2 --> 2 A + e( 23 - 24) = 7.88244 eV 2 --> 2 A + e( 25 - 26) = 8.29376 eV 2 --> 2 A + e( 27 - 28) = 8.92412 eV 2 --> 2 A + e( 29 - 30) = 9.98455 eV 2 --> 2 A + e( 31 - 32) = 11.68401 eV 2 --> 2 A + e( 33 - 34) = 19.71616 eV 2 --> 2 A + e( 35 - 36) = 20.19027 eV 2 --> 2 A + e( 37 - 38) = 20.39690 eV 2 --> 2 A + e( 39 - 40) = 21.15062 eV 2 --> 2 A + e( 41 - 42) = 22.34364 eV 2 --> 2 A + e( 43 - 44) = 22.75539 eV 2 --> 2 A + e( 45 - 46) = 24.03156 eV 2 --> 2 A + e( 47 - 48) = 24.10038 eV 2 --> 2 A + e( 49 - 50) = 25.00737 eV 2 --> 2 A + e( 51 - 52) = 25.44548 eV 2 --> 2 A + e( 53 - 54) = 25.65196 eV 2 --> 2 A + e( 55 - 56) = 26.39922 eV 2 --> 2 A + e( 57 - 58) = 26.51413 eV 2 --> 2 A + e( 59 - 60) = 27.06707 eV 2 --> 2 A + e( 61 - 62) = 27.86832 eV 2 --> 2 A + e( 63 - 64) = 28.02722 eV 2 --> 2 A + e( 65 - 66) = 31.60374 eV 2 --> 2 A + e( 67 - 68) = 32.95325 eV 2 --> 2 A + e( 69 - 70) = 34.08916 eV 2 --> 2 A + e( 71 - 72) = 34.48305 eV 2 --> 2 A + e( 73 - 74) = 34.80386 eV 2 --> 2 A + e( 75 - 76) = 35.58725 eV 2 --> 2 A + e( 77 - 78) = 36.51376 eV 2 --> 2 A + e( 79 - 80) = 37.36474 eV 2 --> 2 A + e( 81 - 82) = 37.67845 eV 2 --> 2 A + e( 83 - 84) = 39.32144 eV 2 --> 2 A + e( 85 - 86) = 41.06470 eV 2 --> 2 A + e( 87 - 88) = 41.31958 eV 2 --> 2 A + e( 89 - 90) = 41.53076 eV 2 --> 2 A + e( 91 - 92) = 44.61430 eV 2 --> 2 A + e( 93 - 94) = 44.75787 eV 2 --> 2 A + e( 95 - 96) = 45.66241 eV 2 --> 2 A + e( 97 - 98) = 49.51611 eV 2 --> 2 A + e( 99 -100) = 50.11857 eV 2 --> 2 A + e(101 -102) = 51.93473 eV 2 --> 2 A + e(103 -104) = 52.70380 eV 2 --> 2 A + e(105 -106) = 52.98846 eV 2 --> 2 A + e(107 -108) = 54.03739 eV 2 --> 2 A + e(109 -110) = 54.31239 eV 2 --> 2 A + e(111 -112) = 54.64199 eV 2 --> 2 A + e(113 -114) = 54.73321 eV 2 --> 2 A + e(115 -116) = 55.09608 eV 2 --> 2 A + e(117 -118) = 56.74410 eV 2 --> 2 A + e(119 -120) = 57.05781 eV 2 --> 2 A + e(121 -122) = 57.73205 eV 2 --> 2 A + e(123 -124) = 57.95520 eV 2 --> 2 A + e(125 -126) = 57.95993 eV 2 --> 2 A + e(127 -128) = 59.54149 eV 2 --> 2 A + e(129 -130) = 59.65912 eV 2 --> 2 A + e(131 -132) = 60.21010 eV 2 --> 2 A + e(133 -134) = 61.61698 eV 2 --> 2 A + e(135 -136) = 64.14492 eV 2 --> 2 A + e(137 -138) = 64.74553 eV 2 --> 2 A + e(139 -140) = 65.56216 eV 2 --> 2 A + e(141 -142) = 66.08368 eV 2 --> 2 A + e(143 -144) = 66.12083 eV 2 --> 2 A + e(145 -146) = 66.55172 eV 2 --> 2 A + e(147 -148) = 66.89087 eV 2 --> 2 A + e(149 -150) = 69.34027 eV 2 --> 2 A + e(151 -152) = 69.86558 eV 2 --> 2 A + e(153 -154) = 69.95069 eV 2 --> 2 A + e(155 -156) = 71.26798 eV 2 --> 2 A + e(157 -158) = 71.41647 eV 2 --> 2 A + e(159 -160) = 72.70097 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.36667, 0.13333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.15230 eV 2 --> 2 A + e( 3 - 4) = -3.78989 eV 2 --> 2 A + e( 5 - 6) = -1.87421 eV 2 --> 2 A + e( 7 - 8) = -0.62354 eV 2 --> 2 A + e( 9 - 10) = 1.59012 eV 2 --> 2 A + e( 11 - 12) = 2.76865 eV 2 --> 2 A + e( 13 - 14) = 4.54461 eV 2 --> 2 A + e( 15 - 16) = 5.22387 eV 2 --> 2 A + e( 17 - 18) = 6.21602 eV 2 --> 2 A + e( 19 - 20) = 6.90296 eV 2 --> 2 A + e( 21 - 22) = 7.78088 eV 2 --> 2 A + e( 23 - 24) = 7.92037 eV 2 --> 2 A + e( 25 - 26) = 8.31671 eV 2 --> 2 A + e( 27 - 28) = 8.84285 eV 2 --> 2 A + e( 29 - 30) = 10.13199 eV 2 --> 2 A + e( 31 - 32) = 11.72778 eV 2 --> 2 A + e( 33 - 34) = 19.69179 eV 2 --> 2 A + e( 35 - 36) = 20.11240 eV 2 --> 2 A + e( 37 - 38) = 20.43890 eV 2 --> 2 A + e( 39 - 40) = 20.96581 eV 2 --> 2 A + e( 41 - 42) = 22.27182 eV 2 --> 2 A + e( 43 - 44) = 22.61305 eV 2 --> 2 A + e( 45 - 46) = 24.11343 eV 2 --> 2 A + e( 47 - 48) = 24.16191 eV 2 --> 2 A + e( 49 - 50) = 25.09515 eV 2 --> 2 A + e( 51 - 52) = 25.42657 eV 2 --> 2 A + e( 53 - 54) = 25.70442 eV 2 --> 2 A + e( 55 - 56) = 26.41041 eV 2 --> 2 A + e( 57 - 58) = 26.44199 eV 2 --> 2 A + e( 59 - 60) = 27.18213 eV 2 --> 2 A + e( 61 - 62) = 27.83914 eV 2 --> 2 A + e( 63 - 64) = 27.96549 eV 2 --> 2 A + e( 65 - 66) = 31.73416 eV 2 --> 2 A + e( 67 - 68) = 33.04280 eV 2 --> 2 A + e( 69 - 70) = 34.14780 eV 2 --> 2 A + e( 71 - 72) = 34.44741 eV 2 --> 2 A + e( 73 - 74) = 34.77857 eV 2 --> 2 A + e( 75 - 76) = 35.68484 eV 2 --> 2 A + e( 77 - 78) = 36.55715 eV 2 --> 2 A + e( 79 - 80) = 37.42454 eV 2 --> 2 A + e( 81 - 82) = 37.59693 eV 2 --> 2 A + e( 83 - 84) = 39.34130 eV 2 --> 2 A + e( 85 - 86) = 41.11187 eV 2 --> 2 A + e( 87 - 88) = 41.23063 eV 2 --> 2 A + e( 89 - 90) = 41.44513 eV 2 --> 2 A + e( 91 - 92) = 44.50551 eV 2 --> 2 A + e( 93 - 94) = 44.65905 eV 2 --> 2 A + e( 95 - 96) = 45.57844 eV 2 --> 2 A + e( 97 - 98) = 49.72181 eV 2 --> 2 A + e( 99 -100) = 50.02422 eV 2 --> 2 A + e(101 -102) = 51.73799 eV 2 --> 2 A + e(103 -104) = 52.49329 eV 2 --> 2 A + e(105 -106) = 53.21200 eV 2 --> 2 A + e(107 -108) = 54.10317 eV 2 --> 2 A + e(109 -110) = 54.30991 eV 2 --> 2 A + e(111 -112) = 54.64471 eV 2 --> 2 A + e(113 -114) = 54.83008 eV 2 --> 2 A + e(115 -116) = 55.25081 eV 2 --> 2 A + e(117 -118) = 56.80111 eV 2 --> 2 A + e(119 -120) = 57.11552 eV 2 --> 2 A + e(121 -122) = 57.67454 eV 2 --> 2 A + e(123 -124) = 57.93974 eV 2 --> 2 A + e(125 -126) = 57.94495 eV 2 --> 2 A + e(127 -128) = 59.56201 eV 2 --> 2 A + e(129 -130) = 59.93658 eV 2 --> 2 A + e(131 -132) = 59.94258 eV 2 --> 2 A + e(133 -134) = 61.80275 eV 2 --> 2 A + e(135 -136) = 64.09652 eV 2 --> 2 A + e(137 -138) = 64.49923 eV 2 --> 2 A + e(139 -140) = 65.42560 eV 2 --> 2 A + e(141 -142) = 65.95247 eV 2 --> 2 A + e(143 -144) = 66.03826 eV 2 --> 2 A + e(145 -146) = 66.44192 eV 2 --> 2 A + e(147 -148) = 67.05948 eV 2 --> 2 A + e(149 -150) = 69.40874 eV 2 --> 2 A + e(151 -152) = 69.75289 eV 2 --> 2 A + e(153 -154) = 70.11405 eV 2 --> 2 A + e(155 -156) = 71.45498 eV 2 --> 2 A + e(157 -158) = 71.56587 eV 2 --> 2 A + e(159 -160) = 72.77467 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.35833, 0.14167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.18624 eV 2 --> 2 A + e( 3 - 4) = -3.67883 eV 2 --> 2 A + e( 5 - 6) = -1.90379 eV 2 --> 2 A + e( 7 - 8) = -0.67256 eV 2 --> 2 A + e( 9 - 10) = 1.58329 eV 2 --> 2 A + e( 11 - 12) = 2.74410 eV 2 --> 2 A + e( 13 - 14) = 4.39074 eV 2 --> 2 A + e( 15 - 16) = 5.31398 eV 2 --> 2 A + e( 17 - 18) = 6.29219 eV 2 --> 2 A + e( 19 - 20) = 6.88827 eV 2 --> 2 A + e( 21 - 22) = 7.75261 eV 2 --> 2 A + e( 23 - 24) = 7.96452 eV 2 --> 2 A + e( 25 - 26) = 8.33847 eV 2 --> 2 A + e( 27 - 28) = 8.77074 eV 2 --> 2 A + e( 29 - 30) = 10.27694 eV 2 --> 2 A + e( 31 - 32) = 11.76592 eV 2 --> 2 A + e( 33 - 34) = 19.66752 eV 2 --> 2 A + e( 35 - 36) = 20.03868 eV 2 --> 2 A + e( 37 - 38) = 20.48312 eV 2 --> 2 A + e( 39 - 40) = 20.78745 eV 2 --> 2 A + e( 41 - 42) = 22.20091 eV 2 --> 2 A + e( 43 - 44) = 22.47540 eV 2 --> 2 A + e( 45 - 46) = 24.13184 eV 2 --> 2 A + e( 47 - 48) = 24.28711 eV 2 --> 2 A + e( 49 - 50) = 25.18586 eV 2 --> 2 A + e( 51 - 52) = 25.41637 eV 2 --> 2 A + e( 53 - 54) = 25.74904 eV 2 --> 2 A + e( 55 - 56) = 26.31065 eV 2 --> 2 A + e( 57 - 58) = 26.47909 eV 2 --> 2 A + e( 59 - 60) = 27.29196 eV 2 --> 2 A + e( 61 - 62) = 27.79578 eV 2 --> 2 A + e( 63 - 64) = 27.89642 eV 2 --> 2 A + e( 65 - 66) = 31.87409 eV 2 --> 2 A + e( 67 - 68) = 33.12934 eV 2 --> 2 A + e( 69 - 70) = 34.21126 eV 2 --> 2 A + e( 71 - 72) = 34.41764 eV 2 --> 2 A + e( 73 - 74) = 34.74611 eV 2 --> 2 A + e( 75 - 76) = 35.78414 eV 2 --> 2 A + e( 77 - 78) = 36.60170 eV 2 --> 2 A + e( 79 - 80) = 37.47057 eV 2 --> 2 A + e( 81 - 82) = 37.51553 eV 2 --> 2 A + e( 83 - 84) = 39.37740 eV 2 --> 2 A + e( 85 - 86) = 40.94098 eV 2 --> 2 A + e( 87 - 88) = 41.15137 eV 2 --> 2 A + e( 89 - 90) = 41.56047 eV 2 --> 2 A + e( 91 - 92) = 44.40392 eV 2 --> 2 A + e( 93 - 94) = 44.57321 eV 2 --> 2 A + e( 95 - 96) = 45.49376 eV 2 --> 2 A + e( 97 - 98) = 49.92000 eV 2 --> 2 A + e( 99 -100) = 49.92942 eV 2 --> 2 A + e(101 -102) = 51.53141 eV 2 --> 2 A + e(103 -104) = 52.27601 eV 2 --> 2 A + e(105 -106) = 53.43523 eV 2 --> 2 A + e(107 -108) = 54.18501 eV 2 --> 2 A + e(109 -110) = 54.25662 eV 2 --> 2 A + e(111 -112) = 54.70143 eV 2 --> 2 A + e(113 -114) = 54.91644 eV 2 --> 2 A + e(115 -116) = 55.42904 eV 2 --> 2 A + e(117 -118) = 56.84677 eV 2 --> 2 A + e(119 -120) = 57.17362 eV 2 --> 2 A + e(121 -122) = 57.61695 eV 2 --> 2 A + e(123 -124) = 57.92061 eV 2 --> 2 A + e(125 -126) = 57.93645 eV 2 --> 2 A + e(127 -128) = 59.57990 eV 2 --> 2 A + e(129 -130) = 59.67487 eV 2 --> 2 A + e(131 -132) = 60.23495 eV 2 --> 2 A + e(133 -134) = 61.98353 eV 2 --> 2 A + e(135 -136) = 64.02241 eV 2 --> 2 A + e(137 -138) = 64.28310 eV 2 --> 2 A + e(139 -140) = 65.27836 eV 2 --> 2 A + e(141 -142) = 65.82587 eV 2 --> 2 A + e(143 -144) = 65.95496 eV 2 --> 2 A + e(145 -146) = 66.34814 eV 2 --> 2 A + e(147 -148) = 67.22660 eV 2 --> 2 A + e(149 -150) = 69.41347 eV 2 --> 2 A + e(151 -152) = 69.63029 eV 2 --> 2 A + e(153 -154) = 70.27173 eV 2 --> 2 A + e(155 -156) = 71.64476 eV 2 --> 2 A + e(157 -158) = 71.70810 eV 2 --> 2 A + e(159 -160) = 72.78822 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.35000, 0.15000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.21775 eV 2 --> 2 A + e( 3 - 4) = -3.56607 eV 2 --> 2 A + e( 5 - 6) = -1.93112 eV 2 --> 2 A + e( 7 - 8) = -0.73617 eV 2 --> 2 A + e( 9 - 10) = 1.59365 eV 2 --> 2 A + e( 11 - 12) = 2.72129 eV 2 --> 2 A + e( 13 - 14) = 4.23834 eV 2 --> 2 A + e( 15 - 16) = 5.40629 eV 2 --> 2 A + e( 17 - 18) = 6.35870 eV 2 --> 2 A + e( 19 - 20) = 6.87461 eV 2 --> 2 A + e( 21 - 22) = 7.71330 eV 2 --> 2 A + e( 23 - 24) = 8.01355 eV 2 --> 2 A + e( 25 - 26) = 8.35888 eV 2 --> 2 A + e( 27 - 28) = 8.70886 eV 2 --> 2 A + e( 29 - 30) = 10.41859 eV 2 --> 2 A + e( 31 - 32) = 11.79874 eV 2 --> 2 A + e( 33 - 34) = 19.64354 eV 2 --> 2 A + e( 35 - 36) = 19.96945 eV 2 --> 2 A + e( 37 - 38) = 20.52908 eV 2 --> 2 A + e( 39 - 40) = 20.61664 eV 2 --> 2 A + e( 41 - 42) = 22.13108 eV 2 --> 2 A + e( 43 - 44) = 22.34360 eV 2 --> 2 A + e( 45 - 46) = 24.15613 eV 2 --> 2 A + e( 47 - 48) = 24.40553 eV 2 --> 2 A + e( 49 - 50) = 25.27863 eV 2 --> 2 A + e( 51 - 52) = 25.41541 eV 2 --> 2 A + e( 53 - 54) = 25.78125 eV 2 --> 2 A + e( 55 - 56) = 26.22072 eV 2 --> 2 A + e( 57 - 58) = 26.51077 eV 2 --> 2 A + e( 59 - 60) = 27.39601 eV 2 --> 2 A + e( 61 - 62) = 27.73971 eV 2 --> 2 A + e( 63 - 64) = 27.82050 eV 2 --> 2 A + e( 65 - 66) = 32.01921 eV 2 --> 2 A + e( 67 - 68) = 33.21300 eV 2 --> 2 A + e( 69 - 70) = 34.26706 eV 2 --> 2 A + e( 71 - 72) = 34.40638 eV 2 --> 2 A + e( 73 - 74) = 34.70558 eV 2 --> 2 A + e( 75 - 76) = 35.88460 eV 2 --> 2 A + e( 77 - 78) = 36.64735 eV 2 --> 2 A + e( 79 - 80) = 37.43312 eV 2 --> 2 A + e( 81 - 82) = 37.50283 eV 2 --> 2 A + e( 83 - 84) = 39.43158 eV 2 --> 2 A + e( 85 - 86) = 40.66298 eV 2 --> 2 A + e( 87 - 88) = 41.18116 eV 2 --> 2 A + e( 89 - 90) = 41.66214 eV 2 --> 2 A + e( 91 - 92) = 44.31192 eV 2 --> 2 A + e( 93 - 94) = 44.50146 eV 2 --> 2 A + e( 95 - 96) = 45.40904 eV 2 --> 2 A + e( 97 - 98) = 49.81430 eV 2 --> 2 A + e( 99 -100) = 50.13868 eV 2 --> 2 A + e(101 -102) = 51.32209 eV 2 --> 2 A + e(103 -104) = 52.05420 eV 2 --> 2 A + e(105 -106) = 53.64904 eV 2 --> 2 A + e(107 -108) = 54.17664 eV 2 --> 2 A + e(109 -110) = 54.27643 eV 2 --> 2 A + e(111 -112) = 54.78658 eV 2 --> 2 A + e(113 -114) = 54.99146 eV 2 --> 2 A + e(115 -116) = 55.63233 eV 2 --> 2 A + e(117 -118) = 56.87932 eV 2 --> 2 A + e(119 -120) = 57.23185 eV 2 --> 2 A + e(121 -122) = 57.55767 eV 2 --> 2 A + e(123 -124) = 57.90292 eV 2 --> 2 A + e(125 -126) = 57.92820 eV 2 --> 2 A + e(127 -128) = 59.42643 eV 2 --> 2 A + e(129 -130) = 59.59519 eV 2 --> 2 A + e(131 -132) = 60.53596 eV 2 --> 2 A + e(133 -134) = 62.15410 eV 2 --> 2 A + e(135 -136) = 63.85447 eV 2 --> 2 A + e(137 -138) = 64.17373 eV 2 --> 2 A + e(139 -140) = 65.13141 eV 2 --> 2 A + e(141 -142) = 65.70370 eV 2 --> 2 A + e(143 -144) = 65.85770 eV 2 --> 2 A + e(145 -146) = 66.27543 eV 2 --> 2 A + e(147 -148) = 67.37780 eV 2 --> 2 A + e(149 -150) = 69.35111 eV 2 --> 2 A + e(151 -152) = 69.51092 eV 2 --> 2 A + e(153 -154) = 70.42286 eV 2 --> 2 A + e(155 -156) = 71.83426 eV 2 --> 2 A + e(157 -158) = 71.84183 eV 2 --> 2 A + e(159 -160) = 72.80087 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.34167, 0.15833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.24669 eV 2 --> 2 A + e( 3 - 4) = -3.45121 eV 2 --> 2 A + e( 5 - 6) = -1.95645 eV 2 --> 2 A + e( 7 - 8) = -0.81301 eV 2 --> 2 A + e( 9 - 10) = 1.62091 eV 2 --> 2 A + e( 11 - 12) = 2.69993 eV 2 --> 2 A + e( 13 - 14) = 4.08854 eV 2 --> 2 A + e( 15 - 16) = 5.50096 eV 2 --> 2 A + e( 17 - 18) = 6.41576 eV 2 --> 2 A + e( 19 - 20) = 6.86148 eV 2 --> 2 A + e( 21 - 22) = 7.66225 eV 2 --> 2 A + e( 23 - 24) = 8.06714 eV 2 --> 2 A + e( 25 - 26) = 8.37827 eV 2 --> 2 A + e( 27 - 28) = 8.65781 eV 2 --> 2 A + e( 29 - 30) = 10.55494 eV 2 --> 2 A + e( 31 - 32) = 11.82390 eV 2 --> 2 A + e( 33 - 34) = 19.62091 eV 2 --> 2 A + e( 35 - 36) = 19.90516 eV 2 --> 2 A + e( 37 - 38) = 20.45480 eV 2 --> 2 A + e( 39 - 40) = 20.57746 eV 2 --> 2 A + e( 41 - 42) = 22.06233 eV 2 --> 2 A + e( 43 - 44) = 22.21703 eV 2 --> 2 A + e( 45 - 46) = 24.18594 eV 2 --> 2 A + e( 47 - 48) = 24.51400 eV 2 --> 2 A + e( 49 - 50) = 25.37329 eV 2 --> 2 A + e( 51 - 52) = 25.42786 eV 2 --> 2 A + e( 53 - 54) = 25.79229 eV 2 --> 2 A + e( 55 - 56) = 26.15122 eV 2 --> 2 A + e( 57 - 58) = 26.53724 eV 2 --> 2 A + e( 59 - 60) = 27.49356 eV 2 --> 2 A + e( 61 - 62) = 27.67502 eV 2 --> 2 A + e( 63 - 64) = 27.73951 eV 2 --> 2 A + e( 65 - 66) = 32.17165 eV 2 --> 2 A + e( 67 - 68) = 33.29220 eV 2 --> 2 A + e( 69 - 70) = 34.28345 eV 2 --> 2 A + e( 71 - 72) = 34.44617 eV 2 --> 2 A + e( 73 - 74) = 34.66034 eV 2 --> 2 A + e( 75 - 76) = 35.98733 eV 2 --> 2 A + e( 77 - 78) = 36.69376 eV 2 --> 2 A + e( 79 - 80) = 37.34853 eV 2 --> 2 A + e( 81 - 82) = 37.52185 eV 2 --> 2 A + e( 83 - 84) = 39.50434 eV 2 --> 2 A + e( 85 - 86) = 40.39848 eV 2 --> 2 A + e( 87 - 88) = 41.20065 eV 2 --> 2 A + e( 89 - 90) = 41.74758 eV 2 --> 2 A + e( 91 - 92) = 44.23236 eV 2 --> 2 A + e( 93 - 94) = 44.44538 eV 2 --> 2 A + e( 95 - 96) = 45.32489 eV 2 --> 2 A + e( 97 - 98) = 49.71409 eV 2 --> 2 A + e( 99 -100) = 50.34845 eV 2 --> 2 A + e(101 -102) = 51.11432 eV 2 --> 2 A + e(103 -104) = 51.83089 eV 2 --> 2 A + e(105 -106) = 53.84771 eV 2 --> 2 A + e(107 -108) = 54.08315 eV 2 --> 2 A + e(109 -110) = 54.37323 eV 2 --> 2 A + e(111 -112) = 54.88538 eV 2 --> 2 A + e(113 -114) = 55.05537 eV 2 --> 2 A + e(115 -116) = 55.86111 eV 2 --> 2 A + e(117 -118) = 56.89702 eV 2 --> 2 A + e(119 -120) = 57.29066 eV 2 --> 2 A + e(121 -122) = 57.50316 eV 2 --> 2 A + e(123 -124) = 57.88759 eV 2 --> 2 A + e(125 -126) = 57.92156 eV 2 --> 2 A + e(127 -128) = 59.19311 eV 2 --> 2 A + e(129 -130) = 59.60598 eV 2 --> 2 A + e(131 -132) = 60.84535 eV 2 --> 2 A + e(133 -134) = 62.29931 eV 2 --> 2 A + e(135 -136) = 63.63850 eV 2 --> 2 A + e(137 -138) = 64.14511 eV 2 --> 2 A + e(139 -140) = 64.99076 eV 2 --> 2 A + e(141 -142) = 65.58630 eV 2 --> 2 A + e(143 -144) = 65.74553 eV 2 --> 2 A + e(145 -146) = 66.22508 eV 2 --> 2 A + e(147 -148) = 67.49216 eV 2 --> 2 A + e(149 -150) = 69.22435 eV 2 --> 2 A + e(151 -152) = 69.41624 eV 2 --> 2 A + e(153 -154) = 70.56759 eV 2 --> 2 A + e(155 -156) = 71.96761 eV 2 --> 2 A + e(157 -158) = 72.02023 eV 2 --> 2 A + e(159 -160) = 72.81286 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.33333, 0.16667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.27317 eV 2 --> 2 A + e( 3 - 4) = -3.33466 eV 2 --> 2 A + e( 5 - 6) = -1.97965 eV 2 --> 2 A + e( 7 - 8) = -0.90148 eV 2 --> 2 A + e( 9 - 10) = 1.66245 eV 2 --> 2 A + e( 11 - 12) = 2.68000 eV 2 --> 2 A + e( 13 - 14) = 3.93966 eV 2 --> 2 A + e( 15 - 16) = 5.59706 eV 2 --> 2 A + e( 17 - 18) = 6.46340 eV 2 --> 2 A + e( 19 - 20) = 6.84927 eV 2 --> 2 A + e( 21 - 22) = 7.59988 eV 2 --> 2 A + e( 23 - 24) = 8.12338 eV 2 --> 2 A + e( 25 - 26) = 8.39595 eV 2 --> 2 A + e( 27 - 28) = 8.61692 eV 2 --> 2 A + e( 29 - 30) = 10.68639 eV 2 --> 2 A + e( 31 - 32) = 11.84364 eV 2 --> 2 A + e( 33 - 34) = 19.59886 eV 2 --> 2 A + e( 35 - 36) = 19.84534 eV 2 --> 2 A + e( 37 - 38) = 20.30263 eV 2 --> 2 A + e( 39 - 40) = 20.62793 eV 2 --> 2 A + e( 41 - 42) = 21.99472 eV 2 --> 2 A + e( 43 - 44) = 22.09683 eV 2 --> 2 A + e( 45 - 46) = 24.22216 eV 2 --> 2 A + e( 47 - 48) = 24.60902 eV 2 --> 2 A + e( 49 - 50) = 25.45547 eV 2 --> 2 A + e( 51 - 52) = 25.46804 eV 2 --> 2 A + e( 53 - 54) = 25.76718 eV 2 --> 2 A + e( 55 - 56) = 26.11321 eV 2 --> 2 A + e( 57 - 58) = 26.55785 eV 2 --> 2 A + e( 59 - 60) = 27.58355 eV 2 --> 2 A + e( 61 - 62) = 27.59959 eV 2 --> 2 A + e( 63 - 64) = 27.65153 eV 2 --> 2 A + e( 65 - 66) = 32.32499 eV 2 --> 2 A + e( 67 - 68) = 33.36500 eV 2 --> 2 A + e( 69 - 70) = 34.26636 eV 2 --> 2 A + e( 71 - 72) = 34.53058 eV 2 --> 2 A + e( 73 - 74) = 34.60789 eV 2 --> 2 A + e( 75 - 76) = 36.08848 eV 2 --> 2 A + e( 77 - 78) = 36.73987 eV 2 --> 2 A + e( 79 - 80) = 37.25996 eV 2 --> 2 A + e( 81 - 82) = 37.52371 eV 2 --> 2 A + e( 83 - 84) = 39.59493 eV 2 --> 2 A + e( 85 - 86) = 40.14888 eV 2 --> 2 A + e( 87 - 88) = 41.20972 eV 2 --> 2 A + e( 89 - 90) = 41.81165 eV 2 --> 2 A + e( 91 - 92) = 44.16718 eV 2 --> 2 A + e( 93 - 94) = 44.40466 eV 2 --> 2 A + e( 95 - 96) = 45.24073 eV 2 --> 2 A + e( 97 - 98) = 49.62352 eV 2 --> 2 A + e( 99 -100) = 50.55881 eV 2 --> 2 A + e(101 -102) = 50.91146 eV 2 --> 2 A + e(103 -104) = 51.60647 eV 2 --> 2 A + e(105 -106) = 53.98197 eV 2 --> 2 A + e(107 -108) = 54.02797 eV 2 --> 2 A + e(109 -110) = 54.47126 eV 2 --> 2 A + e(111 -112) = 54.99173 eV 2 --> 2 A + e(113 -114) = 55.10675 eV 2 --> 2 A + e(115 -116) = 56.11371 eV 2 --> 2 A + e(117 -118) = 56.89810 eV 2 --> 2 A + e(119 -120) = 57.34946 eV 2 --> 2 A + e(121 -122) = 57.45127 eV 2 --> 2 A + e(123 -124) = 57.87356 eV 2 --> 2 A + e(125 -126) = 57.91257 eV 2 --> 2 A + e(127 -128) = 58.97730 eV 2 --> 2 A + e(129 -130) = 59.61167 eV 2 --> 2 A + e(131 -132) = 61.16253 eV 2 --> 2 A + e(133 -134) = 62.38019 eV 2 --> 2 A + e(135 -136) = 63.46727 eV 2 --> 2 A + e(137 -138) = 64.14358 eV 2 --> 2 A + e(139 -140) = 64.86077 eV 2 --> 2 A + e(141 -142) = 65.47308 eV 2 --> 2 A + e(143 -144) = 65.62185 eV 2 --> 2 A + e(145 -146) = 66.19042 eV 2 --> 2 A + e(147 -148) = 67.53927 eV 2 --> 2 A + e(149 -150) = 69.03931 eV 2 --> 2 A + e(151 -152) = 69.37330 eV 2 --> 2 A + e(153 -154) = 70.70361 eV 2 --> 2 A + e(155 -156) = 72.08475 eV 2 --> 2 A + e(157 -158) = 72.20051 eV 2 --> 2 A + e(159 -160) = 72.82352 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.32500, 0.17500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.29708 eV 2 --> 2 A + e( 3 - 4) = -3.21625 eV 2 --> 2 A + e( 5 - 6) = -2.00067 eV 2 --> 2 A + e( 7 - 8) = -0.99950 eV 2 --> 2 A + e( 9 - 10) = 1.71737 eV 2 --> 2 A + e( 11 - 12) = 2.66194 eV 2 --> 2 A + e( 13 - 14) = 3.79276 eV 2 --> 2 A + e( 15 - 16) = 5.69563 eV 2 --> 2 A + e( 17 - 18) = 6.50371 eV 2 --> 2 A + e( 19 - 20) = 6.83805 eV 2 --> 2 A + e( 21 - 22) = 7.52731 eV 2 --> 2 A + e( 23 - 24) = 8.18083 eV 2 --> 2 A + e( 25 - 26) = 8.41273 eV 2 --> 2 A + e( 27 - 28) = 8.58660 eV 2 --> 2 A + e( 29 - 30) = 10.81296 eV 2 --> 2 A + e( 31 - 32) = 11.85714 eV 2 --> 2 A + e( 33 - 34) = 19.57873 eV 2 --> 2 A + e( 35 - 36) = 19.79070 eV 2 --> 2 A + e( 37 - 38) = 20.16147 eV 2 --> 2 A + e( 39 - 40) = 20.68045 eV 2 --> 2 A + e( 41 - 42) = 21.92981 eV 2 --> 2 A + e( 43 - 44) = 21.98382 eV 2 --> 2 A + e( 45 - 46) = 24.26457 eV 2 --> 2 A + e( 47 - 48) = 24.68783 eV 2 --> 2 A + e( 49 - 50) = 25.50082 eV 2 --> 2 A + e( 51 - 52) = 25.56431 eV 2 --> 2 A + e( 53 - 54) = 25.70803 eV 2 --> 2 A + e( 55 - 56) = 26.11021 eV 2 --> 2 A + e( 57 - 58) = 26.57561 eV 2 --> 2 A + e( 59 - 60) = 27.52058 eV 2 --> 2 A + e( 61 - 62) = 27.56000 eV 2 --> 2 A + e( 63 - 64) = 27.66680 eV 2 --> 2 A + e( 65 - 66) = 32.48239 eV 2 --> 2 A + e( 67 - 68) = 33.43438 eV 2 --> 2 A + e( 69 - 70) = 34.24111 eV 2 --> 2 A + e( 71 - 72) = 34.55038 eV 2 --> 2 A + e( 73 - 74) = 34.63564 eV 2 --> 2 A + e( 75 - 76) = 36.18980 eV 2 --> 2 A + e( 77 - 78) = 36.78508 eV 2 --> 2 A + e( 79 - 80) = 37.16692 eV 2 --> 2 A + e( 81 - 82) = 37.51414 eV 2 --> 2 A + e( 83 - 84) = 39.70249 eV 2 --> 2 A + e( 85 - 86) = 39.91667 eV 2 --> 2 A + e( 87 - 88) = 41.20923 eV 2 --> 2 A + e( 89 - 90) = 41.85120 eV 2 --> 2 A + e( 91 - 92) = 44.12015 eV 2 --> 2 A + e( 93 - 94) = 44.37888 eV 2 --> 2 A + e( 95 - 96) = 45.15793 eV 2 --> 2 A + e( 97 - 98) = 49.54673 eV 2 --> 2 A + e( 99 -100) = 50.71727 eV 2 --> 2 A + e(101 -102) = 50.76941 eV 2 --> 2 A + e(103 -104) = 51.38433 eV 2 --> 2 A + e(105 -106) = 53.87414 eV 2 --> 2 A + e(107 -108) = 54.19040 eV 2 --> 2 A + e(109 -110) = 54.56780 eV 2 --> 2 A + e(111 -112) = 55.10363 eV 2 --> 2 A + e(113 -114) = 55.14788 eV 2 --> 2 A + e(115 -116) = 56.38724 eV 2 --> 2 A + e(117 -118) = 56.88320 eV 2 --> 2 A + e(119 -120) = 57.40308 eV 2 --> 2 A + e(121 -122) = 57.40822 eV 2 --> 2 A + e(123 -124) = 57.86531 eV 2 --> 2 A + e(125 -126) = 57.90361 eV 2 --> 2 A + e(127 -128) = 58.78187 eV 2 --> 2 A + e(129 -130) = 59.61287 eV 2 --> 2 A + e(131 -132) = 61.48781 eV 2 --> 2 A + e(133 -134) = 62.33505 eV 2 --> 2 A + e(135 -136) = 63.41872 eV 2 --> 2 A + e(137 -138) = 64.15618 eV 2 --> 2 A + e(139 -140) = 64.74485 eV 2 --> 2 A + e(141 -142) = 65.36469 eV 2 --> 2 A + e(143 -144) = 65.49277 eV 2 --> 2 A + e(145 -146) = 66.16630 eV 2 --> 2 A + e(147 -148) = 67.50143 eV 2 --> 2 A + e(149 -150) = 68.80791 eV 2 --> 2 A + e(151 -152) = 69.40652 eV 2 --> 2 A + e(153 -154) = 70.83239 eV 2 --> 2 A + e(155 -156) = 72.19326 eV 2 --> 2 A + e(157 -158) = 72.37353 eV 2 --> 2 A + e(159 -160) = 72.80956 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.31667, 0.18333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.31857 eV 2 --> 2 A + e( 3 - 4) = -3.09617 eV 2 --> 2 A + e( 5 - 6) = -2.01951 eV 2 --> 2 A + e( 7 - 8) = -1.10548 eV 2 --> 2 A + e( 9 - 10) = 1.78382 eV 2 --> 2 A + e( 11 - 12) = 2.64562 eV 2 --> 2 A + e( 13 - 14) = 3.64793 eV 2 --> 2 A + e( 15 - 16) = 5.79575 eV 2 --> 2 A + e( 17 - 18) = 6.53683 eV 2 --> 2 A + e( 19 - 20) = 6.82779 eV 2 --> 2 A + e( 21 - 22) = 7.44584 eV 2 --> 2 A + e( 23 - 24) = 8.23752 eV 2 --> 2 A + e( 25 - 26) = 8.42824 eV 2 --> 2 A + e( 27 - 28) = 8.56345 eV 2 --> 2 A + e( 29 - 30) = 10.93330 eV 2 --> 2 A + e( 31 - 32) = 11.86335 eV 2 --> 2 A + e( 33 - 34) = 19.56021 eV 2 --> 2 A + e( 35 - 36) = 19.74099 eV 2 --> 2 A + e( 37 - 38) = 20.03210 eV 2 --> 2 A + e( 39 - 40) = 20.73367 eV 2 --> 2 A + e( 41 - 42) = 21.86374 eV 2 --> 2 A + e( 43 - 44) = 21.87920 eV 2 --> 2 A + e( 45 - 46) = 24.31276 eV 2 --> 2 A + e( 47 - 48) = 24.74888 eV 2 --> 2 A + e( 49 - 50) = 25.56442 eV 2 --> 2 A + e( 51 - 52) = 25.62661 eV 2 --> 2 A + e( 53 - 54) = 25.66060 eV 2 --> 2 A + e( 55 - 56) = 26.12754 eV 2 --> 2 A + e( 57 - 58) = 26.58963 eV 2 --> 2 A + e( 59 - 60) = 27.43684 eV 2 --> 2 A + e( 61 - 62) = 27.46344 eV 2 --> 2 A + e( 63 - 64) = 27.74222 eV 2 --> 2 A + e( 65 - 66) = 32.63901 eV 2 --> 2 A + e( 67 - 68) = 33.49697 eV 2 --> 2 A + e( 69 - 70) = 34.21485 eV 2 --> 2 A + e( 71 - 72) = 34.48670 eV 2 --> 2 A + e( 73 - 74) = 34.75308 eV 2 --> 2 A + e( 75 - 76) = 36.29030 eV 2 --> 2 A + e( 77 - 78) = 36.82810 eV 2 --> 2 A + e( 79 - 80) = 37.06686 eV 2 --> 2 A + e( 81 - 82) = 37.49208 eV 2 --> 2 A + e( 83 - 84) = 39.70362 eV 2 --> 2 A + e( 85 - 86) = 39.82520 eV 2 --> 2 A + e( 87 - 88) = 41.20033 eV 2 --> 2 A + e( 89 - 90) = 41.86266 eV 2 --> 2 A + e( 91 - 92) = 44.09299 eV 2 --> 2 A + e( 93 - 94) = 44.36648 eV 2 --> 2 A + e( 95 - 96) = 45.07572 eV 2 --> 2 A + e( 97 - 98) = 49.48611 eV 2 --> 2 A + e( 99 -100) = 50.53417 eV 2 --> 2 A + e(101 -102) = 50.97954 eV 2 --> 2 A + e(103 -104) = 51.16561 eV 2 --> 2 A + e(105 -106) = 53.75941 eV 2 --> 2 A + e(107 -108) = 54.33557 eV 2 --> 2 A + e(109 -110) = 54.66019 eV 2 --> 2 A + e(111 -112) = 55.17729 eV 2 --> 2 A + e(113 -114) = 55.21754 eV 2 --> 2 A + e(115 -116) = 56.67645 eV 2 --> 2 A + e(117 -118) = 56.85095 eV 2 --> 2 A + e(119 -120) = 57.35246 eV 2 --> 2 A + e(121 -122) = 57.46642 eV 2 --> 2 A + e(123 -124) = 57.86238 eV 2 --> 2 A + e(125 -126) = 57.89379 eV 2 --> 2 A + e(127 -128) = 58.60955 eV 2 --> 2 A + e(129 -130) = 59.60802 eV 2 --> 2 A + e(131 -132) = 61.81976 eV 2 --> 2 A + e(133 -134) = 62.15208 eV 2 --> 2 A + e(135 -136) = 63.50893 eV 2 --> 2 A + e(137 -138) = 64.17887 eV 2 --> 2 A + e(139 -140) = 64.64515 eV 2 --> 2 A + e(141 -142) = 65.26038 eV 2 --> 2 A + e(143 -144) = 65.36228 eV 2 --> 2 A + e(145 -146) = 66.14872 eV 2 --> 2 A + e(147 -148) = 67.37341 eV 2 --> 2 A + e(149 -150) = 68.54056 eV 2 --> 2 A + e(151 -152) = 69.51827 eV 2 --> 2 A + e(153 -154) = 70.95161 eV 2 --> 2 A + e(155 -156) = 72.29143 eV 2 --> 2 A + e(157 -158) = 72.53765 eV 2 --> 2 A + e(159 -160) = 72.78266 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.30833, 0.19167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.33746 eV 2 --> 2 A + e( 3 - 4) = -2.97460 eV 2 --> 2 A + e( 5 - 6) = -2.03615 eV 2 --> 2 A + e( 7 - 8) = -1.21784 eV 2 --> 2 A + e( 9 - 10) = 1.86003 eV 2 --> 2 A + e( 11 - 12) = 2.63112 eV 2 --> 2 A + e( 13 - 14) = 3.50530 eV 2 --> 2 A + e( 15 - 16) = 5.89712 eV 2 --> 2 A + e( 17 - 18) = 6.56387 eV 2 --> 2 A + e( 19 - 20) = 6.81870 eV 2 --> 2 A + e( 21 - 22) = 7.35699 eV 2 --> 2 A + e( 23 - 24) = 8.29220 eV 2 --> 2 A + e( 25 - 26) = 8.44213 eV 2 --> 2 A + e( 27 - 28) = 8.54662 eV 2 --> 2 A + e( 29 - 30) = 11.04763 eV 2 --> 2 A + e( 31 - 32) = 11.86286 eV 2 --> 2 A + e( 33 - 34) = 19.54378 eV 2 --> 2 A + e( 35 - 36) = 19.69600 eV 2 --> 2 A + e( 37 - 38) = 19.91547 eV 2 --> 2 A + e( 39 - 40) = 20.78977 eV 2 --> 2 A + e( 41 - 42) = 21.77503 eV 2 --> 2 A + e( 43 - 44) = 21.80836 eV 2 --> 2 A + e( 45 - 46) = 24.36644 eV 2 --> 2 A + e( 47 - 48) = 24.79374 eV 2 --> 2 A + e( 49 - 50) = 25.53473 eV 2 --> 2 A + e( 51 - 52) = 25.64479 eV 2 --> 2 A + e( 53 - 54) = 25.75595 eV 2 --> 2 A + e( 55 - 56) = 26.15362 eV 2 --> 2 A + e( 57 - 58) = 26.59992 eV 2 --> 2 A + e( 59 - 60) = 27.34894 eV 2 --> 2 A + e( 61 - 62) = 27.36364 eV 2 --> 2 A + e( 63 - 64) = 27.80948 eV 2 --> 2 A + e( 65 - 66) = 32.79358 eV 2 --> 2 A + e( 67 - 68) = 33.55441 eV 2 --> 2 A + e( 69 - 70) = 34.19026 eV 2 --> 2 A + e( 71 - 72) = 34.41613 eV 2 --> 2 A + e( 73 - 74) = 34.88082 eV 2 --> 2 A + e( 75 - 76) = 36.38897 eV 2 --> 2 A + e( 77 - 78) = 36.86928 eV 2 --> 2 A + e( 79 - 80) = 36.95915 eV 2 --> 2 A + e( 81 - 82) = 37.45900 eV 2 --> 2 A + e( 83 - 84) = 39.51201 eV 2 --> 2 A + e( 85 - 86) = 39.96047 eV 2 --> 2 A + e( 87 - 88) = 41.18481 eV 2 --> 2 A + e( 89 - 90) = 41.84449 eV 2 --> 2 A + e( 91 - 92) = 44.08661 eV 2 --> 2 A + e( 93 - 94) = 44.36549 eV 2 --> 2 A + e( 95 - 96) = 44.99432 eV 2 --> 2 A + e( 97 - 98) = 49.44411 eV 2 --> 2 A + e( 99 -100) = 50.36474 eV 2 --> 2 A + e(101 -102) = 50.95186 eV 2 --> 2 A + e(103 -104) = 51.18878 eV 2 --> 2 A + e(105 -106) = 53.63807 eV 2 --> 2 A + e(107 -108) = 54.46529 eV 2 --> 2 A + e(109 -110) = 54.74637 eV 2 --> 2 A + e(111 -112) = 55.19609 eV 2 --> 2 A + e(113 -114) = 55.33628 eV 2 --> 2 A + e(115 -116) = 56.80628 eV 2 --> 2 A + e(117 -118) = 56.97362 eV 2 --> 2 A + e(119 -120) = 57.30019 eV 2 --> 2 A + e(121 -122) = 57.52350 eV 2 --> 2 A + e(123 -124) = 57.86904 eV 2 --> 2 A + e(125 -126) = 57.88145 eV 2 --> 2 A + e(127 -128) = 58.46310 eV 2 --> 2 A + e(129 -130) = 59.59900 eV 2 --> 2 A + e(131 -132) = 61.88520 eV 2 --> 2 A + e(133 -134) = 62.15776 eV 2 --> 2 A + e(135 -136) = 63.68453 eV 2 --> 2 A + e(137 -138) = 64.20950 eV 2 --> 2 A + e(139 -140) = 64.56343 eV 2 --> 2 A + e(141 -142) = 65.16032 eV 2 --> 2 A + e(143 -144) = 65.23349 eV 2 --> 2 A + e(145 -146) = 66.13555 eV 2 --> 2 A + e(147 -148) = 67.17407 eV 2 --> 2 A + e(149 -150) = 68.24756 eV 2 --> 2 A + e(151 -152) = 69.69211 eV 2 --> 2 A + e(153 -154) = 71.06012 eV 2 --> 2 A + e(155 -156) = 72.38195 eV 2 --> 2 A + e(157 -158) = 72.69151 eV 2 --> 2 A + e(159 -160) = 72.72079 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.30000, 0.20000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.35370 eV 2 --> 2 A + e( 3 - 4) = -2.85150 eV 2 --> 2 A + e( 5 - 6) = -2.05059 eV 2 --> 2 A + e( 7 - 8) = -1.33530 eV 2 --> 2 A + e( 9 - 10) = 1.94485 eV 2 --> 2 A + e( 11 - 12) = 2.61847 eV 2 --> 2 A + e( 13 - 14) = 3.36505 eV 2 --> 2 A + e( 15 - 16) = 6.00014 eV 2 --> 2 A + e( 17 - 18) = 6.58533 eV 2 --> 2 A + e( 19 - 20) = 6.81083 eV 2 --> 2 A + e( 21 - 22) = 7.26255 eV 2 --> 2 A + e( 23 - 24) = 8.34343 eV 2 --> 2 A + e( 25 - 26) = 8.45459 eV 2 --> 2 A + e( 27 - 28) = 8.53457 eV 2 --> 2 A + e( 29 - 30) = 11.15542 eV 2 --> 2 A + e( 31 - 32) = 11.85515 eV 2 --> 2 A + e( 33 - 34) = 19.52998 eV 2 --> 2 A + e( 35 - 36) = 19.65609 eV 2 --> 2 A + e( 37 - 38) = 19.81266 eV 2 --> 2 A + e( 39 - 40) = 20.84767 eV 2 --> 2 A + e( 41 - 42) = 21.68320 eV 2 --> 2 A + e( 43 - 44) = 21.75210 eV 2 --> 2 A + e( 45 - 46) = 24.42554 eV 2 --> 2 A + e( 47 - 48) = 24.82472 eV 2 --> 2 A + e( 49 - 50) = 25.43852 eV 2 --> 2 A + e( 51 - 52) = 25.73838 eV 2 --> 2 A + e( 53 - 54) = 25.85006 eV 2 --> 2 A + e( 55 - 56) = 26.18208 eV 2 --> 2 A + e( 57 - 58) = 26.60900 eV 2 --> 2 A + e( 59 - 60) = 27.25858 eV 2 --> 2 A + e( 61 - 62) = 27.26089 eV 2 --> 2 A + e( 63 - 64) = 27.86870 eV 2 --> 2 A + e( 65 - 66) = 32.94507 eV 2 --> 2 A + e( 67 - 68) = 33.60425 eV 2 --> 2 A + e( 69 - 70) = 34.16853 eV 2 --> 2 A + e( 71 - 72) = 34.34000 eV 2 --> 2 A + e( 73 - 74) = 35.01754 eV 2 --> 2 A + e( 75 - 76) = 36.48677 eV 2 --> 2 A + e( 77 - 78) = 36.84233 eV 2 --> 2 A + e( 79 - 80) = 36.90717 eV 2 --> 2 A + e( 81 - 82) = 37.41631 eV 2 --> 2 A + e( 83 - 84) = 39.34349 eV 2 --> 2 A + e( 85 - 86) = 40.10622 eV 2 --> 2 A + e( 87 - 88) = 41.16503 eV 2 --> 2 A + e( 89 - 90) = 41.79725 eV 2 --> 2 A + e( 91 - 92) = 44.10040 eV 2 --> 2 A + e( 93 - 94) = 44.37329 eV 2 --> 2 A + e( 95 - 96) = 44.91368 eV 2 --> 2 A + e( 97 - 98) = 49.42243 eV 2 --> 2 A + e( 99 -100) = 50.21149 eV 2 --> 2 A + e(101 -102) = 50.74501 eV 2 --> 2 A + e(103 -104) = 51.39651 eV 2 --> 2 A + e(105 -106) = 53.50942 eV 2 --> 2 A + e(107 -108) = 54.58138 eV 2 --> 2 A + e(109 -110) = 54.82445 eV 2 --> 2 A + e(111 -112) = 55.20447 eV 2 --> 2 A + e(113 -114) = 55.45826 eV 2 --> 2 A + e(115 -116) = 56.74936 eV 2 --> 2 A + e(117 -118) = 57.24451 eV 2 --> 2 A + e(119 -120) = 57.26412 eV 2 --> 2 A + e(121 -122) = 57.57852 eV 2 --> 2 A + e(123 -124) = 57.86760 eV 2 --> 2 A + e(125 -126) = 57.89846 eV 2 --> 2 A + e(127 -128) = 58.34416 eV 2 --> 2 A + e(129 -130) = 59.58533 eV 2 --> 2 A + e(131 -132) = 61.57774 eV 2 --> 2 A + e(133 -134) = 62.50080 eV 2 --> 2 A + e(135 -136) = 63.90163 eV 2 --> 2 A + e(137 -138) = 64.24766 eV 2 --> 2 A + e(139 -140) = 64.50070 eV 2 --> 2 A + e(141 -142) = 65.06443 eV 2 --> 2 A + e(143 -144) = 65.10940 eV 2 --> 2 A + e(145 -146) = 66.12542 eV 2 --> 2 A + e(147 -148) = 66.92745 eV 2 --> 2 A + e(149 -150) = 67.93735 eV 2 --> 2 A + e(151 -152) = 69.90741 eV 2 --> 2 A + e(153 -154) = 71.15666 eV 2 --> 2 A + e(155 -156) = 72.46397 eV 2 --> 2 A + e(157 -158) = 72.61600 eV 2 --> 2 A + e(159 -160) = 72.83350 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.29167, 0.20833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.36771 eV 2 --> 2 A + e( 3 - 4) = -2.72712 eV 2 --> 2 A + e( 5 - 6) = -2.06288 eV 2 --> 2 A + e( 7 - 8) = -1.45656 eV 2 --> 2 A + e( 9 - 10) = 2.03716 eV 2 --> 2 A + e( 11 - 12) = 2.60771 eV 2 --> 2 A + e( 13 - 14) = 3.22744 eV 2 --> 2 A + e( 15 - 16) = 6.10461 eV 2 --> 2 A + e( 17 - 18) = 6.60246 eV 2 --> 2 A + e( 19 - 20) = 6.80400 eV 2 --> 2 A + e( 21 - 22) = 7.16390 eV 2 --> 2 A + e( 23 - 24) = 8.38826 eV 2 --> 2 A + e( 25 - 26) = 8.46584 eV 2 --> 2 A + e( 27 - 28) = 8.52537 eV 2 --> 2 A + e( 29 - 30) = 11.25618 eV 2 --> 2 A + e( 31 - 32) = 11.83972 eV 2 --> 2 A + e( 33 - 34) = 19.51905 eV 2 --> 2 A + e( 35 - 36) = 19.62116 eV 2 --> 2 A + e( 37 - 38) = 19.72392 eV 2 --> 2 A + e( 39 - 40) = 20.90658 eV 2 --> 2 A + e( 41 - 42) = 21.59607 eV 2 --> 2 A + e( 43 - 44) = 21.70070 eV 2 --> 2 A + e( 45 - 46) = 24.48966 eV 2 --> 2 A + e( 47 - 48) = 24.84551 eV 2 --> 2 A + e( 49 - 50) = 25.34114 eV 2 --> 2 A + e( 51 - 52) = 25.84054 eV 2 --> 2 A + e( 53 - 54) = 25.94123 eV 2 --> 2 A + e( 55 - 56) = 26.20975 eV 2 --> 2 A + e( 57 - 58) = 26.61869 eV 2 --> 2 A + e( 59 - 60) = 27.15615 eV 2 --> 2 A + e( 61 - 62) = 27.16804 eV 2 --> 2 A + e( 63 - 64) = 27.91803 eV 2 --> 2 A + e( 65 - 66) = 33.09287 eV 2 --> 2 A + e( 67 - 68) = 33.64770 eV 2 --> 2 A + e( 69 - 70) = 34.14858 eV 2 --> 2 A + e( 71 - 72) = 34.25727 eV 2 --> 2 A + e( 73 - 74) = 35.16186 eV 2 --> 2 A + e( 75 - 76) = 36.58275 eV 2 --> 2 A + e( 77 - 78) = 36.71535 eV 2 --> 2 A + e( 79 - 80) = 36.94109 eV 2 --> 2 A + e( 81 - 82) = 37.36564 eV 2 --> 2 A + e( 83 - 84) = 39.19930 eV 2 --> 2 A + e( 85 - 86) = 40.26015 eV 2 --> 2 A + e( 87 - 88) = 41.14264 eV 2 --> 2 A + e( 89 - 90) = 41.72263 eV 2 --> 2 A + e( 91 - 92) = 44.13191 eV 2 --> 2 A + e( 93 - 94) = 44.38670 eV 2 --> 2 A + e( 95 - 96) = 44.83377 eV 2 --> 2 A + e( 97 - 98) = 49.42218 eV 2 --> 2 A + e( 99 -100) = 50.07662 eV 2 --> 2 A + e(101 -102) = 50.54706 eV 2 --> 2 A + e(103 -104) = 51.60203 eV 2 --> 2 A + e(105 -106) = 53.37290 eV 2 --> 2 A + e(107 -108) = 54.68531 eV 2 --> 2 A + e(109 -110) = 54.89282 eV 2 --> 2 A + e(111 -112) = 55.20297 eV 2 --> 2 A + e(113 -114) = 55.58022 eV 2 --> 2 A + e(115 -116) = 56.68194 eV 2 --> 2 A + e(117 -118) = 57.18191 eV 2 --> 2 A + e(119 -120) = 57.50880 eV 2 --> 2 A + e(121 -122) = 57.63005 eV 2 --> 2 A + e(123 -124) = 57.85253 eV 2 --> 2 A + e(125 -126) = 57.98614 eV 2 --> 2 A + e(127 -128) = 58.25195 eV 2 --> 2 A + e(129 -130) = 59.56836 eV 2 --> 2 A + e(131 -132) = 61.24976 eV 2 --> 2 A + e(133 -134) = 62.84744 eV 2 --> 2 A + e(135 -136) = 64.13454 eV 2 --> 2 A + e(137 -138) = 64.29521 eV 2 --> 2 A + e(139 -140) = 64.45770 eV 2 --> 2 A + e(141 -142) = 64.97256 eV 2 --> 2 A + e(143 -144) = 64.99002 eV 2 --> 2 A + e(145 -146) = 66.11757 eV 2 --> 2 A + e(147 -148) = 66.65467 eV 2 --> 2 A + e(149 -150) = 67.61689 eV 2 --> 2 A + e(151 -152) = 70.14880 eV 2 --> 2 A + e(153 -154) = 71.24038 eV 2 --> 2 A + e(155 -156) = 72.47696 eV 2 --> 2 A + e(157 -158) = 72.53573 eV 2 --> 2 A + e(159 -160) = 72.84498 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.28333, 0.21667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.37899 eV 2 --> 2 A + e( 3 - 4) = -2.60148 eV 2 --> 2 A + e( 5 - 6) = -2.07278 eV 2 --> 2 A + e( 7 - 8) = -1.58065 eV 2 --> 2 A + e( 9 - 10) = 2.13603 eV 2 --> 2 A + e( 11 - 12) = 2.59921 eV 2 --> 2 A + e( 13 - 14) = 3.09236 eV 2 --> 2 A + e( 15 - 16) = 6.20973 eV 2 --> 2 A + e( 17 - 18) = 6.61605 eV 2 --> 2 A + e( 19 - 20) = 6.79860 eV 2 --> 2 A + e( 21 - 22) = 7.06186 eV 2 --> 2 A + e( 23 - 24) = 8.42771 eV 2 --> 2 A + e( 25 - 26) = 8.47481 eV 2 --> 2 A + e( 27 - 28) = 8.51902 eV 2 --> 2 A + e( 29 - 30) = 11.34986 eV 2 --> 2 A + e( 31 - 32) = 11.81695 eV 2 --> 2 A + e( 33 - 34) = 19.51125 eV 2 --> 2 A + e( 35 - 36) = 19.59110 eV 2 --> 2 A + e( 37 - 38) = 19.65052 eV 2 --> 2 A + e( 39 - 40) = 20.96761 eV 2 --> 2 A + e( 41 - 42) = 21.51507 eV 2 --> 2 A + e( 43 - 44) = 21.65678 eV 2 --> 2 A + e( 45 - 46) = 24.55861 eV 2 --> 2 A + e( 47 - 48) = 24.85961 eV 2 --> 2 A + e( 49 - 50) = 25.24442 eV 2 --> 2 A + e( 51 - 52) = 25.94691 eV 2 --> 2 A + e( 53 - 54) = 26.02750 eV 2 --> 2 A + e( 55 - 56) = 26.23429 eV 2 --> 2 A + e( 57 - 58) = 26.62873 eV 2 --> 2 A + e( 59 - 60) = 27.05373 eV 2 --> 2 A + e( 61 - 62) = 27.07599 eV 2 --> 2 A + e( 63 - 64) = 27.95967 eV 2 --> 2 A + e( 65 - 66) = 33.23430 eV 2 --> 2 A + e( 67 - 68) = 33.68424 eV 2 --> 2 A + e( 69 - 70) = 34.13281 eV 2 --> 2 A + e( 71 - 72) = 34.16845 eV 2 --> 2 A + e( 73 - 74) = 35.31325 eV 2 --> 2 A + e( 75 - 76) = 36.57893 eV 2 --> 2 A + e( 77 - 78) = 36.67665 eV 2 --> 2 A + e( 79 - 80) = 36.97213 eV 2 --> 2 A + e( 81 - 82) = 37.30896 eV 2 --> 2 A + e( 83 - 84) = 39.08166 eV 2 --> 2 A + e( 85 - 86) = 40.41977 eV 2 --> 2 A + e( 87 - 88) = 41.12079 eV 2 --> 2 A + e( 89 - 90) = 41.62460 eV 2 --> 2 A + e( 91 - 92) = 44.17795 eV 2 --> 2 A + e( 93 - 94) = 44.40317 eV 2 --> 2 A + e( 95 - 96) = 44.75463 eV 2 --> 2 A + e( 97 - 98) = 49.44413 eV 2 --> 2 A + e( 99 -100) = 49.96289 eV 2 --> 2 A + e(101 -102) = 50.35944 eV 2 --> 2 A + e(103 -104) = 51.80468 eV 2 --> 2 A + e(105 -106) = 53.22837 eV 2 --> 2 A + e(107 -108) = 54.77846 eV 2 --> 2 A + e(109 -110) = 54.95069 eV 2 --> 2 A + e(111 -112) = 55.19180 eV 2 --> 2 A + e(113 -114) = 55.70519 eV 2 --> 2 A + e(115 -116) = 56.60491 eV 2 --> 2 A + e(117 -118) = 57.12200 eV 2 --> 2 A + e(119 -120) = 57.64864 eV 2 --> 2 A + e(121 -122) = 57.67671 eV 2 --> 2 A + e(123 -124) = 57.83626 eV 2 --> 2 A + e(125 -126) = 58.18464 eV 2 --> 2 A + e(127 -128) = 58.18906 eV 2 --> 2 A + e(129 -130) = 59.55068 eV 2 --> 2 A + e(131 -132) = 60.90866 eV 2 --> 2 A + e(133 -134) = 63.19577 eV 2 --> 2 A + e(135 -136) = 64.31641 eV 2 --> 2 A + e(137 -138) = 64.40045 eV 2 --> 2 A + e(139 -140) = 64.43456 eV 2 --> 2 A + e(141 -142) = 64.87935 eV 2 --> 2 A + e(143 -144) = 64.88487 eV 2 --> 2 A + e(145 -146) = 66.11189 eV 2 --> 2 A + e(147 -148) = 66.37493 eV 2 --> 2 A + e(149 -150) = 67.29195 eV 2 --> 2 A + e(151 -152) = 70.40364 eV 2 --> 2 A + e(153 -154) = 71.31212 eV 2 --> 2 A + e(155 -156) = 72.30940 eV 2 --> 2 A + e(157 -158) = 72.59981 eV 2 --> 2 A + e(159 -160) = 72.84026 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.27500, 0.22500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.38789 eV 2 --> 2 A + e( 3 - 4) = -2.47480 eV 2 --> 2 A + e( 5 - 6) = -2.08057 eV 2 --> 2 A + e( 7 - 8) = -1.70674 eV 2 --> 2 A + e( 9 - 10) = 2.24070 eV 2 --> 2 A + e( 11 - 12) = 2.59231 eV 2 --> 2 A + e( 13 - 14) = 2.96012 eV 2 --> 2 A + e( 15 - 16) = 6.31598 eV 2 --> 2 A + e( 17 - 18) = 6.62575 eV 2 --> 2 A + e( 19 - 20) = 6.79423 eV 2 --> 2 A + e( 21 - 22) = 6.95753 eV 2 --> 2 A + e( 23 - 24) = 8.45927 eV 2 --> 2 A + e( 25 - 26) = 8.48313 eV 2 --> 2 A + e( 27 - 28) = 8.51405 eV 2 --> 2 A + e( 29 - 30) = 11.43589 eV 2 --> 2 A + e( 31 - 32) = 11.78621 eV 2 --> 2 A + e( 33 - 34) = 19.50688 eV 2 --> 2 A + e( 35 - 36) = 19.56586 eV 2 --> 2 A + e( 37 - 38) = 19.59257 eV 2 --> 2 A + e( 39 - 40) = 21.02986 eV 2 --> 2 A + e( 41 - 42) = 21.43805 eV 2 --> 2 A + e( 43 - 44) = 21.62042 eV 2 --> 2 A + e( 45 - 46) = 24.63206 eV 2 --> 2 A + e( 47 - 48) = 24.86817 eV 2 --> 2 A + e( 49 - 50) = 25.14945 eV 2 --> 2 A + e( 51 - 52) = 26.05212 eV 2 --> 2 A + e( 53 - 54) = 26.10581 eV 2 --> 2 A + e( 55 - 56) = 26.25365 eV 2 --> 2 A + e( 57 - 58) = 26.64339 eV 2 --> 2 A + e( 59 - 60) = 26.95154 eV 2 --> 2 A + e( 61 - 62) = 26.98654 eV 2 --> 2 A + e( 63 - 64) = 27.99104 eV 2 --> 2 A + e( 65 - 66) = 33.37291 eV 2 --> 2 A + e( 67 - 68) = 33.71275 eV 2 --> 2 A + e( 69 - 70) = 34.07320 eV 2 --> 2 A + e( 71 - 72) = 34.11956 eV 2 --> 2 A + e( 73 - 74) = 35.47009 eV 2 --> 2 A + e( 75 - 76) = 36.43333 eV 2 --> 2 A + e( 77 - 78) = 36.76817 eV 2 --> 2 A + e( 79 - 80) = 36.99571 eV 2 --> 2 A + e( 81 - 82) = 37.24672 eV 2 --> 2 A + e( 83 - 84) = 38.98968 eV 2 --> 2 A + e( 85 - 86) = 40.58330 eV 2 --> 2 A + e( 87 - 88) = 41.10133 eV 2 --> 2 A + e( 89 - 90) = 41.50679 eV 2 --> 2 A + e( 91 - 92) = 44.23501 eV 2 --> 2 A + e( 93 - 94) = 44.41932 eV 2 --> 2 A + e( 95 - 96) = 44.67607 eV 2 --> 2 A + e( 97 - 98) = 49.48839 eV 2 --> 2 A + e( 99 -100) = 49.87164 eV 2 --> 2 A + e(101 -102) = 50.18424 eV 2 --> 2 A + e(103 -104) = 52.00357 eV 2 --> 2 A + e(105 -106) = 53.07559 eV 2 --> 2 A + e(107 -108) = 54.86162 eV 2 --> 2 A + e(109 -110) = 54.99655 eV 2 --> 2 A + e(111 -112) = 55.17169 eV 2 --> 2 A + e(113 -114) = 55.82985 eV 2 --> 2 A + e(115 -116) = 56.51684 eV 2 --> 2 A + e(117 -118) = 57.06762 eV 2 --> 2 A + e(119 -120) = 57.70655 eV 2 --> 2 A + e(121 -122) = 57.71593 eV 2 --> 2 A + e(123 -124) = 57.81985 eV 2 --> 2 A + e(125 -126) = 58.13764 eV 2 --> 2 A + e(127 -128) = 58.48225 eV 2 --> 2 A + e(129 -130) = 59.53319 eV 2 --> 2 A + e(131 -132) = 60.56173 eV 2 --> 2 A + e(133 -134) = 63.54279 eV 2 --> 2 A + e(135 -136) = 64.38341 eV 2 --> 2 A + e(137 -138) = 64.43056 eV 2 --> 2 A + e(139 -140) = 64.60087 eV 2 --> 2 A + e(141 -142) = 64.77779 eV 2 --> 2 A + e(143 -144) = 64.80123 eV 2 --> 2 A + e(145 -146) = 66.10739 eV 2 --> 2 A + e(147 -148) = 66.11865 eV 2 --> 2 A + e(149 -150) = 66.96837 eV 2 --> 2 A + e(151 -152) = 70.66531 eV 2 --> 2 A + e(153 -154) = 71.36719 eV 2 --> 2 A + e(155 -156) = 72.11846 eV 2 --> 2 A + e(157 -158) = 72.65490 eV 2 --> 2 A + e(159 -160) = 72.83110 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.26667, 0.23333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.39419 eV 2 --> 2 A + e( 3 - 4) = -2.34728 eV 2 --> 2 A + e( 5 - 6) = -2.08615 eV 2 --> 2 A + e( 7 - 8) = -1.83420 eV 2 --> 2 A + e( 9 - 10) = 2.34998 eV 2 --> 2 A + e( 11 - 12) = 2.58724 eV 2 --> 2 A + e( 13 - 14) = 2.83092 eV 2 --> 2 A + e( 15 - 16) = 6.42273 eV 2 --> 2 A + e( 17 - 18) = 6.63236 eV 2 --> 2 A + e( 19 - 20) = 6.79110 eV 2 --> 2 A + e( 21 - 22) = 6.85162 eV 2 --> 2 A + e( 23 - 24) = 8.48223 eV 2 --> 2 A + e( 25 - 26) = 8.49000 eV 2 --> 2 A + e( 27 - 28) = 8.50976 eV 2 --> 2 A + e( 29 - 30) = 11.51432 eV 2 --> 2 A + e( 31 - 32) = 11.74773 eV 2 --> 2 A + e( 33 - 34) = 19.50619 eV 2 --> 2 A + e( 35 - 36) = 19.54483 eV 2 --> 2 A + e( 37 - 38) = 19.55079 eV 2 --> 2 A + e( 39 - 40) = 21.09354 eV 2 --> 2 A + e( 41 - 42) = 21.36461 eV 2 --> 2 A + e( 43 - 44) = 21.59372 eV 2 --> 2 A + e( 45 - 46) = 24.70970 eV 2 --> 2 A + e( 47 - 48) = 24.87323 eV 2 --> 2 A + e( 49 - 50) = 25.05558 eV 2 --> 2 A + e( 51 - 52) = 26.14867 eV 2 --> 2 A + e( 53 - 54) = 26.17206 eV 2 --> 2 A + e( 55 - 56) = 26.26517 eV 2 --> 2 A + e( 57 - 58) = 26.66683 eV 2 --> 2 A + e( 59 - 60) = 26.85715 eV 2 --> 2 A + e( 61 - 62) = 26.90025 eV 2 --> 2 A + e( 63 - 64) = 28.01408 eV 2 --> 2 A + e( 65 - 66) = 33.50136 eV 2 --> 2 A + e( 67 - 68) = 33.73283 eV 2 --> 2 A + e( 69 - 70) = 33.97151 eV 2 --> 2 A + e( 71 - 72) = 34.11021 eV 2 --> 2 A + e( 73 - 74) = 35.63112 eV 2 --> 2 A + e( 75 - 76) = 36.28017 eV 2 --> 2 A + e( 77 - 78) = 36.85701 eV 2 --> 2 A + e( 79 - 80) = 37.01296 eV 2 --> 2 A + e( 81 - 82) = 37.17664 eV 2 --> 2 A + e( 83 - 84) = 38.92468 eV 2 --> 2 A + e( 85 - 86) = 40.74778 eV 2 --> 2 A + e( 87 - 88) = 41.08565 eV 2 --> 2 A + e( 89 - 90) = 41.37313 eV 2 --> 2 A + e( 91 - 92) = 44.29996 eV 2 --> 2 A + e( 93 - 94) = 44.43252 eV 2 --> 2 A + e( 95 - 96) = 44.59729 eV 2 --> 2 A + e( 97 - 98) = 49.55474 eV 2 --> 2 A + e( 99 -100) = 49.80499 eV 2 --> 2 A + e(101 -102) = 50.02317 eV 2 --> 2 A + e(103 -104) = 52.19799 eV 2 --> 2 A + e(105 -106) = 52.91469 eV 2 --> 2 A + e(107 -108) = 54.93536 eV 2 --> 2 A + e(109 -110) = 55.02960 eV 2 --> 2 A + e(111 -112) = 55.14189 eV 2 --> 2 A + e(113 -114) = 55.95421 eV 2 --> 2 A + e(115 -116) = 56.41863 eV 2 --> 2 A + e(117 -118) = 57.02536 eV 2 --> 2 A + e(119 -120) = 57.73500 eV 2 --> 2 A + e(121 -122) = 57.74564 eV 2 --> 2 A + e(123 -124) = 57.80289 eV 2 --> 2 A + e(125 -126) = 58.10764 eV 2 --> 2 A + e(127 -128) = 58.81156 eV 2 --> 2 A + e(129 -130) = 59.51831 eV 2 --> 2 A + e(131 -132) = 60.21052 eV 2 --> 2 A + e(133 -134) = 63.88350 eV 2 --> 2 A + e(135 -136) = 64.44320 eV 2 --> 2 A + e(137 -138) = 64.44401 eV 2 --> 2 A + e(139 -140) = 64.68776 eV 2 --> 2 A + e(141 -142) = 64.72162 eV 2 --> 2 A + e(143 -144) = 64.73051 eV 2 --> 2 A + e(145 -146) = 65.94418 eV 2 --> 2 A + e(147 -148) = 66.10427 eV 2 --> 2 A + e(149 -150) = 66.65307 eV 2 --> 2 A + e(151 -152) = 70.92763 eV 2 --> 2 A + e(153 -154) = 71.40691 eV 2 --> 2 A + e(155 -156) = 71.90749 eV 2 --> 2 A + e(157 -158) = 72.70181 eV 2 --> 2 A + e(159 -160) = 72.81727 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25833, 0.24167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -6.39798 eV 2 --> 2 A + e( 3 - 4) = -2.21913 eV 2 --> 2 A + e( 5 - 6) = -2.08950 eV 2 --> 2 A + e( 7 - 8) = -1.96242 eV 2 --> 2 A + e( 9 - 10) = 2.46438 eV 2 --> 2 A + e( 11 - 12) = 2.58440 eV 2 --> 2 A + e( 13 - 14) = 2.70512 eV 2 --> 2 A + e( 15 - 16) = 6.53009 eV 2 --> 2 A + e( 17 - 18) = 6.63643 eV 2 --> 2 A + e( 19 - 20) = 6.74490 eV 2 --> 2 A + e( 21 - 22) = 6.78944 eV 2 --> 2 A + e( 23 - 24) = 8.49600 eV 2 --> 2 A + e( 25 - 26) = 8.49637 eV 2 --> 2 A + e( 27 - 28) = 8.50559 eV 2 --> 2 A + e( 29 - 30) = 11.58503 eV 2 --> 2 A + e( 31 - 32) = 11.70126 eV 2 --> 2 A + e( 33 - 34) = 19.50981 eV 2 --> 2 A + e( 35 - 36) = 19.52598 eV 2 --> 2 A + e( 37 - 38) = 19.52873 eV 2 --> 2 A + e( 39 - 40) = 21.15865 eV 2 --> 2 A + e( 41 - 42) = 21.29401 eV 2 --> 2 A + e( 43 - 44) = 21.57738 eV 2 --> 2 A + e( 45 - 46) = 24.79130 eV 2 --> 2 A + e( 47 - 48) = 24.87603 eV 2 --> 2 A + e( 49 - 50) = 24.96433 eV 2 --> 2 A + e( 51 - 52) = 26.22216 eV 2 --> 2 A + e( 53 - 54) = 26.22353 eV 2 --> 2 A + e( 55 - 56) = 26.26643 eV 2 --> 2 A + e( 57 - 58) = 26.70345 eV 2 --> 2 A + e( 59 - 60) = 26.78476 eV 2 --> 2 A + e( 61 - 62) = 26.82230 eV 2 --> 2 A + e( 63 - 64) = 28.02959 eV 2 --> 2 A + e( 65 - 66) = 33.62819 eV 2 --> 2 A + e( 67 - 68) = 33.74546 eV 2 --> 2 A + e( 69 - 70) = 33.86363 eV 2 --> 2 A + e( 71 - 72) = 34.10457 eV 2 --> 2 A + e( 73 - 74) = 35.79461 eV 2 --> 2 A + e( 75 - 76) = 36.12125 eV 2 --> 2 A + e( 77 - 78) = 36.94427 eV 2 --> 2 A + e( 79 - 80) = 37.02497 eV 2 --> 2 A + e( 81 - 82) = 37.10213 eV 2 --> 2 A + e( 83 - 84) = 38.88606 eV 2 --> 2 A + e( 85 - 86) = 40.91185 eV 2 --> 2 A + e( 87 - 88) = 41.07600 eV 2 --> 2 A + e( 89 - 90) = 41.22734 eV 2 --> 2 A + e( 91 - 92) = 44.37033 eV 2 --> 2 A + e( 93 - 94) = 44.44154 eV 2 --> 2 A + e( 95 - 96) = 44.52006 eV 2 --> 2 A + e( 97 - 98) = 49.64256 eV 2 --> 2 A + e( 99 -100) = 49.76443 eV 2 --> 2 A + e(101 -102) = 49.87816 eV 2 --> 2 A + e(103 -104) = 52.38716 eV 2 --> 2 A + e(105 -106) = 52.74593 eV 2 --> 2 A + e(107 -108) = 55.00037 eV 2 --> 2 A + e(109 -110) = 55.05007 eV 2 --> 2 A + e(111 -112) = 55.10365 eV 2 --> 2 A + e(113 -114) = 56.07700 eV 2 --> 2 A + e(115 -116) = 56.31126 eV 2 --> 2 A + e(117 -118) = 56.99884 eV 2 --> 2 A + e(119 -120) = 57.75438 eV 2 --> 2 A + e(121 -122) = 57.76461 eV 2 --> 2 A + e(123 -124) = 57.78677 eV 2 --> 2 A + e(125 -126) = 58.09135 eV 2 --> 2 A + e(127 -128) = 59.15516 eV 2 --> 2 A + e(129 -130) = 59.50856 eV 2 --> 2 A + e(131 -132) = 59.85772 eV 2 --> 2 A + e(133 -134) = 64.20833 eV 2 --> 2 A + e(135 -136) = 64.47252 eV 2 --> 2 A + e(137 -138) = 64.50668 eV 2 --> 2 A + e(139 -140) = 64.61369 eV 2 --> 2 A + e(141 -142) = 64.64618 eV 2 --> 2 A + e(143 -144) = 64.69632 eV 2 --> 2 A + e(145 -146) = 65.93832 eV 2 --> 2 A + e(147 -148) = 66.10245 eV 2 --> 2 A + e(149 -150) = 66.35685 eV 2 --> 2 A + e(151 -152) = 71.18701 eV 2 --> 2 A + e(153 -154) = 71.43193 eV 2 --> 2 A + e(155 -156) = 71.68069 eV 2 --> 2 A + e(157 -158) = 72.74094 eV 2 --> 2 A + e(159 -160) = 72.79806 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.25000 ) + + point group C_3v (3m) + there are 3 classes + the character table: + + E 2C3 3s_v +A_1 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 +E 2.00 -1.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C3 2 3 + + 3s_v 4 5 6 + + + Band symmetry, C_3v (3m) point group: + + e( 1 - 2) = -6.39924 eV 2 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 A_1 L_1 + e( 3 - 8) = -2.09061 eV 6 --> 2 E L_3 + e( 9 - 14) = 2.58341 eV 6 --> 2 A_1 L_1 + e( 9 - 14) = 2.58341 eV 6 --> 2 E L_3 + e( 15 - 20) = 6.63771 eV 6 --> 2 A_1 L_1 + e( 15 - 20) = 6.63771 eV 6 --> 2 E L_3 + e( 21 - 22) = 6.78887 eV 2 --> 2 A_1 L_1 + e( 23 - 28) = 8.50112 eV 6 --> 2 A_2 L_2 + e( 23 - 28) = 8.50112 eV 6 --> 2 E L_3 + e( 29 - 32) = 11.64768 eV 4 --> 2 E L_3 + e( 33 - 38) = 19.51755 eV 6 --> 2 A_1 L_1 + e( 33 - 38) = 19.51755 eV 6 --> 2 E L_3 + e( 39 - 42) = 21.22559 eV 4 --> 2 E L_3 + e( 43 - 44) = 21.57189 eV 2 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 A_1 L_1 + e( 45 - 50) = 24.87688 eV 6 --> 2 E L_3 + e( 51 - 56) = 26.25342 eV 6 --> 2 A_2 L_2 + e( 51 - 56) = 26.25342 eV 6 --> 2 E L_3 + e( 57 - 62) = 26.75566 eV 6 --> 2 A_1 L_1 + e( 57 - 62) = 26.75566 eV 6 --> 2 E L_3 + e( 63 - 64) = 28.03421 eV 2 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 A_1 L_1 + e( 65 - 70) = 33.74960 eV 6 --> 2 E L_3 + e( 71 - 72) = 34.10268 eV 2 --> 2 A_1 L_1 + e( 73 - 76) = 35.95868 eV 4 --> 2 E L_3 + e( 77 - 82) = 37.02855 eV 6 --> 2 A_1 L_1 + e( 77 - 82) = 37.02855 eV 6 --> 2 E L_3 + e( 83 - 84) = 38.87316 eV 2 --> 2 A_1 L_1 + e( 85 - 90) = 41.07265 eV 6 --> 2 A_2 L_2 + e( 85 - 90) = 41.07265 eV 6 --> 2 E L_3 + e( 91 - 96) = 44.44467 eV 6 --> 2 A_1 L_1 + e( 91 - 96) = 44.44467 eV 6 --> 2 E L_3 + e( 97 -102) = 49.75080 eV 6 --> 2 A_2 L_2 + e( 97 -102) = 49.75080 eV 6 --> 2 E L_3 + e(103 -106) = 52.57021 eV 4 --> 2 E L_3 + e(107 -112) = 55.05683 eV 6 --> 2 A_1 L_1 + e(107 -112) = 55.05683 eV 6 --> 2 E L_3 + e(113 -116) = 56.19666 eV 4 --> 2 E L_3 + e(117 -118) = 56.98974 eV 2 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 A_1 L_1 + e(119 -124) = 57.77107 eV 6 --> 2 E L_3 + e(125 -126) = 58.08605 eV 2 --> 2 A_1 L_1 + e(127 -132) = 59.50513 eV 6 --> 2 A_2 L_2 + e(127 -132) = 59.50513 eV 6 --> 2 E L_3 + e(133 -138) = 64.49564 eV 6 --> 2 A_1 L_1 + e(133 -138) = 64.49564 eV 6 --> 2 E L_3 + e(139 -144) = 64.57529 eV 6 --> 2 A_2 L_2 + e(139 -144) = 64.57529 eV 6 --> 2 E L_3 + e(145 -150) = 66.10184 eV 6 --> 2 A_1 L_1 + e(145 -150) = 66.10184 eV 6 --> 2 E L_3 + e(151 -156) = 71.43995 eV 6 --> 2 A_1 L_1 + e(151 -156) = 71.43995 eV 6 --> 2 E L_3 + e(157 -160) = 72.77283 eV 4 --> 2 E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25417, 0.25417, 0.24167 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39829 eV 2 --> 2 A' + e( 3 - 3) = -2.21940 eV 1 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A' + e( 4 - 5) = -2.15434 eV 2 --> A'' + e( 6 - 7) = -2.02576 eV 2 --> A' + e( 6 - 7) = -2.02576 eV 2 --> A'' + e( 8 - 8) = -1.96269 eV 1 --> A' + e( 9 - 9) = 2.46413 eV 1 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A' + e( 10 - 11) = 2.52411 eV 2 --> A'' + e( 12 - 13) = 2.64466 eV 2 --> A' + e( 12 - 13) = 2.64466 eV 2 --> A'' + e( 14 - 14) = 2.70501 eV 1 --> A' + e( 15 - 15) = 6.53036 eV 1 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A' + e( 16 - 17) = 6.58334 eV 2 --> A'' + e( 18 - 19) = 6.69077 eV 2 --> A' + e( 18 - 19) = 6.69077 eV 2 --> A'' + e( 20 - 20) = 6.74546 eV 1 --> A' + e( 21 - 22) = 6.78928 eV 2 --> 2 A' + e( 23 - 24) = 8.49624 eV 2 --> A' + e( 23 - 24) = 8.49624 eV 2 --> A'' + e( 25 - 25) = 8.49724 eV 1 --> A'' + e( 26 - 27) = 8.50109 eV 2 --> A' + e( 26 - 27) = 8.50109 eV 2 --> A'' + e( 28 - 28) = 8.50673 eV 1 --> A'' + e( 29 - 29) = 11.59250 eV 1 --> A' + e( 30 - 30) = 11.59545 eV 1 --> A'' + e( 31 - 31) = 11.69285 eV 1 --> A' + e( 32 - 32) = 11.69683 eV 1 --> A'' + e( 33 - 33) = 19.50811 eV 1 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A' + e( 34 - 35) = 19.51756 eV 2 --> A'' + e( 36 - 36) = 19.52662 eV 1 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A' + e( 37 - 38) = 19.52705 eV 2 --> A'' + e( 39 - 39) = 21.16559 eV 1 --> A' + e( 40 - 40) = 21.16970 eV 1 --> A'' + e( 41 - 41) = 21.28286 eV 1 --> A' + e( 42 - 42) = 21.28658 eV 1 --> A'' + e( 43 - 44) = 21.57600 eV 2 --> 2 A' + e( 45 - 45) = 24.79155 eV 1 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A' + e( 46 - 47) = 24.83348 eV 2 --> A'' + e( 48 - 49) = 24.92024 eV 2 --> A' + e( 48 - 49) = 24.92024 eV 2 --> A'' + e( 50 - 50) = 24.96456 eV 1 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A' + e( 51 - 52) = 26.22462 eV 2 --> A'' + e( 53 - 53) = 26.23070 eV 1 --> A'' + e( 54 - 55) = 26.24720 eV 2 --> A' + e( 54 - 55) = 26.24720 eV 2 --> A'' + e( 56 - 56) = 26.27379 eV 1 --> A'' + e( 57 - 57) = 26.69538 eV 1 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A' + e( 58 - 59) = 26.74287 eV 2 --> A'' + e( 60 - 61) = 26.80187 eV 2 --> A' + e( 60 - 61) = 26.80187 eV 2 --> A'' + e( 62 - 62) = 26.81514 eV 1 --> A' + e( 63 - 63) = 28.03065 eV 1 --> A' + e( 64 - 64) = 28.03083 eV 1 --> A' + e( 65 - 65) = 33.62924 eV 1 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A' + e( 66 - 67) = 33.68791 eV 2 --> A'' + e( 68 - 69) = 33.80558 eV 2 --> A' + e( 68 - 69) = 33.80558 eV 2 --> A'' + e( 70 - 70) = 33.86489 eV 1 --> A' + e( 71 - 72) = 34.10409 eV 2 --> 2 A' + e( 73 - 73) = 35.81473 eV 1 --> A' + e( 74 - 74) = 35.81850 eV 1 --> A'' + e( 75 - 75) = 36.09728 eV 1 --> A' + e( 76 - 76) = 36.10197 eV 1 --> A'' + e( 77 - 77) = 36.94651 eV 1 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A' + e( 78 - 79) = 36.98599 eV 2 --> A'' + e( 80 - 81) = 37.06659 eV 2 --> A' + e( 80 - 81) = 37.06659 eV 2 --> A'' + e( 82 - 82) = 37.10308 eV 1 --> A' + e( 83 - 83) = 38.88244 eV 1 --> A' + e( 84 - 84) = 38.88322 eV 1 --> A' + e( 85 - 85) = 40.91075 eV 1 --> A'' + e( 86 - 87) = 40.99480 eV 2 --> A' + e( 86 - 87) = 40.99480 eV 2 --> A'' + e( 88 - 89) = 41.15237 eV 2 --> A' + e( 88 - 89) = 41.15237 eV 2 --> A'' + e( 90 - 90) = 41.22687 eV 1 --> A'' + e( 91 - 91) = 44.37101 eV 1 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A' + e( 92 - 93) = 44.40607 eV 2 --> A'' + e( 94 - 95) = 44.48068 eV 2 --> A' + e( 94 - 95) = 44.48068 eV 2 --> A'' + e( 96 - 96) = 44.52099 eV 1 --> A' + e( 97 - 97) = 49.63915 eV 1 --> A'' + e( 98 - 99) = 49.70106 eV 2 --> A' + e( 98 - 99) = 49.70106 eV 2 --> A'' + e(100 -101) = 49.81897 eV 2 --> A' + e(100 -101) = 49.81897 eV 2 --> A'' + e(102 -102) = 49.87479 eV 1 --> A'' + e(103 -103) = 52.40813 eV 1 --> A' + e(104 -104) = 52.41615 eV 1 --> A'' + e(105 -105) = 52.71839 eV 1 --> A' + e(106 -106) = 52.72742 eV 1 --> A'' + e(107 -107) = 55.00252 eV 1 --> A' + e(108 -109) = 55.02648 eV 2 --> A' + e(108 -109) = 55.02648 eV 2 --> A'' + e(110 -111) = 55.07822 eV 2 --> A' + e(110 -111) = 55.07822 eV 2 --> A'' + e(112 -112) = 55.10520 eV 1 --> A' + e(113 -113) = 56.09212 eV 1 --> A' + e(114 -114) = 56.09440 eV 1 --> A'' + e(115 -115) = 56.29472 eV 1 --> A' + e(116 -116) = 56.29783 eV 1 --> A'' + e(117 -117) = 56.99606 eV 1 --> A' + e(118 -118) = 56.99709 eV 1 --> A' + e(119 -119) = 57.75642 eV 1 --> A' + e(120 -121) = 57.75944 eV 2 --> A' + e(120 -121) = 57.75944 eV 2 --> A'' + e(122 -123) = 57.77606 eV 2 --> A' + e(122 -123) = 57.77606 eV 2 --> A'' + e(124 -124) = 57.78817 eV 1 --> A' + e(125 -125) = 58.08990 eV 1 --> A' + e(126 -126) = 58.09013 eV 1 --> A' + e(127 -127) = 59.15381 eV 1 --> A'' + e(128 -129) = 59.33180 eV 2 --> A' + e(128 -129) = 59.33180 eV 2 --> A'' + e(130 -131) = 59.68260 eV 2 --> A' + e(130 -131) = 59.68260 eV 2 --> A'' + e(132 -132) = 59.85724 eV 1 --> A'' + e(133 -133) = 64.20801 eV 1 --> A' + e(134 -135) = 64.35701 eV 2 --> A' + e(134 -135) = 64.35701 eV 2 --> A'' + e(136 -136) = 64.50944 eV 1 --> A'' + e(137 -138) = 64.52428 eV 2 --> A' + e(137 -138) = 64.52428 eV 2 --> A'' + e(139 -140) = 64.62006 eV 2 --> A' + e(139 -140) = 64.62006 eV 2 --> A'' + e(141 -142) = 64.63552 eV 2 --> A' + e(141 -142) = 64.63552 eV 2 --> A'' + e(143 -143) = 64.64274 eV 1 --> A'' + e(144 -144) = 64.69008 eV 1 --> A' + e(145 -145) = 65.93788 eV 1 --> A' + e(146 -147) = 66.00430 eV 2 --> A' + e(146 -147) = 66.00430 eV 2 --> A'' + e(148 -149) = 66.22227 eV 2 --> A' + e(148 -149) = 66.22227 eV 2 --> A'' + e(150 -150) = 66.35678 eV 1 --> A' + e(151 -151) = 71.18896 eV 1 --> A' + e(152 -153) = 71.31093 eV 2 --> A' + e(152 -153) = 71.31093 eV 2 --> A'' + e(154 -155) = 71.55832 eV 2 --> A' + e(154 -155) = 71.55832 eV 2 --> A'' + e(156 -156) = 71.68381 eV 1 --> A' + e(157 -157) = 72.74490 eV 1 --> A'' + e(158 -158) = 72.74637 eV 1 --> A' + e(159 -159) = 72.79423 eV 1 --> A'' + e(160 -160) = 72.79583 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.25833, 0.23333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39546 eV 2 --> 2 A' + e( 3 - 3) = -2.34840 eV 1 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A' + e( 4 - 5) = -2.21688 eV 2 --> A'' + e( 6 - 7) = -1.96009 eV 2 --> A' + e( 6 - 7) = -1.96009 eV 2 --> A'' + e( 8 - 8) = -1.83531 eV 1 --> A' + e( 9 - 9) = 2.34898 eV 1 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A' + e( 10 - 11) = 2.46656 eV 2 --> A'' + e( 12 - 13) = 2.70709 eV 2 --> A' + e( 12 - 13) = 2.70709 eV 2 --> A'' + e( 14 - 14) = 2.82995 eV 1 --> A' + e( 15 - 15) = 6.42365 eV 1 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A' + e( 16 - 17) = 6.52790 eV 2 --> A'' + e( 18 - 19) = 6.74192 eV 2 --> A' + e( 18 - 19) = 6.74192 eV 2 --> A'' + e( 20 - 20) = 6.79044 eV 1 --> A' + e( 21 - 21) = 6.79068 eV 1 --> A' + e( 22 - 22) = 6.85332 eV 1 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A' + e( 23 - 24) = 8.48618 eV 2 --> A'' + e( 25 - 25) = 8.49509 eV 1 --> A'' + e( 26 - 27) = 8.49652 eV 2 --> A' + e( 26 - 27) = 8.49652 eV 2 --> A'' + e( 28 - 28) = 8.51409 eV 1 --> A'' + e( 29 - 29) = 11.52789 eV 1 --> A' + e( 30 - 30) = 11.54030 eV 1 --> A'' + e( 31 - 31) = 11.72991 eV 1 --> A' + e( 32 - 32) = 11.74119 eV 1 --> A'' + e( 33 - 33) = 19.49784 eV 1 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A' + e( 34 - 35) = 19.52657 eV 2 --> A'' + e( 36 - 36) = 19.53634 eV 1 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A' + e( 37 - 38) = 19.54572 eV 2 --> A'' + e( 39 - 39) = 21.10341 eV 1 --> A' + e( 40 - 40) = 21.11860 eV 1 --> A'' + e( 41 - 41) = 21.33774 eV 1 --> A' + e( 42 - 42) = 21.35255 eV 1 --> A'' + e( 43 - 43) = 21.58769 eV 1 --> A' + e( 44 - 44) = 21.58889 eV 1 --> A' + e( 45 - 45) = 24.71038 eV 1 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A' + e( 46 - 47) = 24.78973 eV 2 --> A'' + e( 48 - 49) = 24.96284 eV 2 --> A' + e( 48 - 49) = 24.96284 eV 2 --> A'' + e( 50 - 50) = 25.05660 eV 1 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A' + e( 51 - 52) = 26.16423 eV 2 --> A'' + e( 53 - 53) = 26.20524 eV 1 --> A'' + e( 54 - 55) = 26.21361 eV 2 --> A' + e( 54 - 55) = 26.21361 eV 2 --> A'' + e( 56 - 56) = 26.29203 eV 1 --> A'' + e( 57 - 57) = 26.63444 eV 1 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A' + e( 58 - 59) = 26.75985 eV 2 --> A'' + e( 60 - 61) = 26.87368 eV 2 --> A' + e( 60 - 61) = 26.87368 eV 2 --> A'' + e( 62 - 62) = 26.87424 eV 1 --> A' + e( 63 - 63) = 28.01941 eV 1 --> A' + e( 64 - 64) = 28.01964 eV 1 --> A' + e( 65 - 65) = 33.50557 eV 1 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A' + e( 66 - 67) = 33.62004 eV 2 --> A'' + e( 68 - 69) = 33.85548 eV 2 --> A' + e( 68 - 69) = 33.85548 eV 2 --> A'' + e( 70 - 70) = 33.97551 eV 1 --> A' + e( 71 - 71) = 34.10825 eV 1 --> A' + e( 72 - 72) = 34.10841 eV 1 --> A' + e( 73 - 73) = 35.66824 eV 1 --> A' + e( 74 - 74) = 35.68153 eV 1 --> A'' + e( 75 - 75) = 36.22763 eV 1 --> A' + e( 76 - 76) = 36.24829 eV 1 --> A'' + e( 77 - 77) = 36.86024 eV 1 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A' + e( 78 - 79) = 36.93752 eV 2 --> A'' + e( 80 - 81) = 37.09603 eV 2 --> A' + e( 80 - 81) = 37.09603 eV 2 --> A'' + e( 82 - 82) = 37.18069 eV 1 --> A' + e( 83 - 83) = 38.90888 eV 1 --> A' + e( 84 - 84) = 38.91474 eV 1 --> A' + e( 85 - 85) = 40.74239 eV 1 --> A'' + e( 86 - 87) = 40.92062 eV 2 --> A' + e( 86 - 87) = 40.92062 eV 2 --> A'' + e( 88 - 89) = 41.23171 eV 2 --> A' + e( 88 - 89) = 41.23171 eV 2 --> A'' + e( 90 - 90) = 41.37211 eV 1 --> A'' + e( 91 - 91) = 44.30140 eV 1 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A' + e( 92 - 93) = 44.36571 eV 2 --> A'' + e( 94 - 95) = 44.51294 eV 2 --> A' + e( 94 - 95) = 44.51294 eV 2 --> A'' + e( 96 - 96) = 44.60148 eV 1 --> A' + e( 97 - 97) = 49.54103 eV 1 --> A'' + e( 98 - 99) = 49.66991 eV 2 --> A' + e( 98 - 99) = 49.66991 eV 2 --> A'' + e(100 -101) = 49.90502 eV 2 --> A' + e(100 -101) = 49.90502 eV 2 --> A'' + e(102 -102) = 50.00990 eV 1 --> A'' + e(103 -103) = 52.23390 eV 1 --> A' + e(104 -104) = 52.26529 eV 1 --> A'' + e(105 -105) = 52.85229 eV 1 --> A' + e(106 -106) = 52.88696 eV 1 --> A'' + e(107 -107) = 54.94336 eV 1 --> A' + e(108 -109) = 54.98569 eV 2 --> A' + e(108 -109) = 54.98569 eV 2 --> A'' + e(110 -111) = 55.09133 eV 2 --> A' + e(110 -111) = 55.09133 eV 2 --> A'' + e(112 -112) = 55.14756 eV 1 --> A' + e(113 -113) = 55.98354 eV 1 --> A' + e(114 -114) = 55.99119 eV 1 --> A'' + e(115 -115) = 56.38364 eV 1 --> A' + e(116 -116) = 56.39772 eV 1 --> A'' + e(117 -117) = 57.01257 eV 1 --> A' + e(118 -118) = 57.02065 eV 1 --> A' + e(119 -120) = 57.73906 eV 2 --> A' + e(119 -120) = 57.73906 eV 2 --> A'' + e(121 -121) = 57.74486 eV 1 --> A' + e(122 -123) = 57.77585 eV 2 --> A' + e(122 -123) = 57.77585 eV 2 --> A'' + e(124 -124) = 57.80780 eV 1 --> A' + e(125 -125) = 58.10100 eV 1 --> A' + e(126 -126) = 58.10331 eV 1 --> A' + e(127 -127) = 58.80348 eV 1 --> A'' + e(128 -129) = 59.16564 eV 2 --> A' + e(128 -129) = 59.16564 eV 2 --> A'' + e(130 -131) = 59.86147 eV 2 --> A' + e(130 -131) = 59.86147 eV 2 --> A'' + e(132 -132) = 60.20990 eV 1 --> A'' + e(133 -133) = 63.87755 eV 1 --> A' + e(134 -135) = 64.21209 eV 2 --> A' + e(134 -135) = 64.21209 eV 2 --> A'' + e(136 -136) = 64.44531 eV 1 --> A'' + e(137 -138) = 64.49092 eV 2 --> A' + e(137 -138) = 64.49092 eV 2 --> A'' + e(139 -140) = 64.67387 eV 2 --> A' + e(139 -140) = 64.67387 eV 2 --> A'' + e(141 -141) = 64.71164 eV 1 --> A'' + e(142 -142) = 64.71713 eV 1 --> A' + e(143 -144) = 64.73995 eV 2 --> A' + e(143 -144) = 64.73995 eV 2 --> A'' + e(145 -145) = 65.94000 eV 1 --> A' + e(146 -147) = 65.94193 eV 2 --> A' + e(146 -147) = 65.94193 eV 2 --> A'' + e(148 -149) = 66.35757 eV 2 --> A' + e(148 -149) = 66.35757 eV 2 --> A'' + e(150 -150) = 66.65268 eV 1 --> A' + e(151 -151) = 70.93517 eV 1 --> A' + e(152 -153) = 71.17144 eV 2 --> A' + e(152 -153) = 71.17144 eV 2 --> A'' + e(154 -155) = 71.66430 eV 2 --> A' + e(154 -155) = 71.66430 eV 2 --> A'' + e(156 -156) = 71.91580 eV 1 --> A' + e(157 -157) = 72.71027 eV 1 --> A'' + e(158 -158) = 72.71599 eV 1 --> A' + e(159 -159) = 72.80919 eV 1 --> A'' + e(160 -160) = 72.81596 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26250, 0.26250, 0.22500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.39073 eV 2 --> 2 A' + e( 3 - 3) = -2.47735 eV 1 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A' + e( 4 - 5) = -2.27820 eV 2 --> A'' + e( 6 - 7) = -1.89326 eV 2 --> A' + e( 6 - 7) = -1.89326 eV 2 --> A'' + e( 8 - 8) = -1.70922 eV 1 --> A' + e( 9 - 9) = 2.23832 eV 1 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A' + e( 10 - 11) = 2.41124 eV 2 --> A'' + e( 12 - 13) = 2.77207 eV 2 --> A' + e( 12 - 13) = 2.77207 eV 2 --> A'' + e( 14 - 14) = 2.95794 eV 1 --> A' + e( 15 - 15) = 6.31770 eV 1 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A' + e( 16 - 17) = 6.47179 eV 2 --> A'' + e( 18 - 19) = 6.79117 eV 2 --> A' + e( 18 - 19) = 6.79117 eV 2 --> A'' + e( 20 - 20) = 6.79282 eV 1 --> A' + e( 21 - 21) = 6.79300 eV 1 --> A' + e( 22 - 22) = 6.96195 eV 1 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A' + e( 23 - 24) = 8.47096 eV 2 --> A'' + e( 25 - 26) = 8.48792 eV 2 --> A' + e( 25 - 26) = 8.48792 eV 2 --> A'' + e( 27 - 27) = 8.49469 eV 1 --> A'' + e( 28 - 28) = 8.52320 eV 1 --> A'' + e( 29 - 29) = 11.45533 eV 1 --> A' + e( 30 - 30) = 11.48237 eV 1 --> A'' + e( 31 - 31) = 11.75778 eV 1 --> A' + e( 32 - 32) = 11.78375 eV 1 --> A'' + e( 33 - 33) = 19.48822 eV 1 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A' + e( 34 - 35) = 19.54522 eV 2 --> A'' + e( 36 - 36) = 19.54670 eV 1 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A' + e( 37 - 38) = 19.57425 eV 2 --> A'' + e( 39 - 39) = 21.03878 eV 1 --> A' + e( 40 - 40) = 21.07321 eV 1 --> A'' + e( 41 - 41) = 21.39123 eV 1 --> A' + e( 42 - 42) = 21.42337 eV 1 --> A'' + e( 43 - 43) = 21.60663 eV 1 --> A' + e( 44 - 44) = 21.61043 eV 1 --> A' + e( 45 - 45) = 24.63341 eV 1 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A' + e( 46 - 47) = 24.74655 eV 2 --> A'' + e( 48 - 49) = 25.00498 eV 2 --> A' + e( 48 - 49) = 25.00498 eV 2 --> A'' + e( 50 - 50) = 25.15191 eV 1 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A' + e( 51 - 52) = 26.08378 eV 2 --> A'' + e( 53 - 54) = 26.16329 eV 2 --> A' + e( 53 - 54) = 26.16329 eV 2 --> A'' + e( 55 - 55) = 26.17813 eV 1 --> A'' + e( 56 - 56) = 26.30804 eV 1 --> A'' + e( 57 - 57) = 26.57284 eV 1 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A' + e( 58 - 59) = 26.79574 eV 2 --> A'' + e( 60 - 60) = 26.93319 eV 1 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A' + e( 61 - 62) = 26.96170 eV 2 --> A'' + e( 63 - 63) = 28.00066 eV 1 --> A' + e( 64 - 64) = 28.00380 eV 1 --> A' + e( 65 - 65) = 33.38191 eV 1 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A' + e( 66 - 67) = 33.54715 eV 2 --> A'' + e( 68 - 69) = 33.90035 eV 2 --> A' + e( 68 - 69) = 33.90035 eV 2 --> A'' + e( 70 - 70) = 34.08198 eV 1 --> A' + e( 71 - 71) = 34.11511 eV 1 --> A' + e( 72 - 72) = 34.11562 eV 1 --> A' + e( 73 - 73) = 35.52171 eV 1 --> A' + e( 74 - 74) = 35.54785 eV 1 --> A'' + e( 75 - 75) = 36.34701 eV 1 --> A' + e( 76 - 76) = 36.39757 eV 1 --> A'' + e( 77 - 77) = 36.77511 eV 1 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A' + e( 78 - 79) = 36.88703 eV 2 --> A'' + e( 80 - 81) = 37.12267 eV 2 --> A' + e( 80 - 81) = 37.12267 eV 2 --> A'' + e( 82 - 82) = 37.25635 eV 1 --> A' + e( 83 - 83) = 38.95050 eV 1 --> A' + e( 84 - 84) = 38.97036 eV 1 --> A' + e( 85 - 85) = 40.56869 eV 1 --> A'' + e( 86 - 87) = 40.85196 eV 2 --> A' + e( 86 - 87) = 40.85196 eV 2 --> A'' + e( 88 - 89) = 41.30844 eV 2 --> A' + e( 88 - 89) = 41.30844 eV 2 --> A'' + e( 90 - 90) = 41.50754 eV 1 --> A'' + e( 91 - 91) = 44.23562 eV 1 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A' + e( 92 - 93) = 44.32673 eV 2 --> A'' + e( 94 - 95) = 44.54167 eV 2 --> A' + e( 94 - 95) = 44.54167 eV 2 --> A'' + e( 96 - 96) = 44.68597 eV 1 --> A' + e( 97 - 97) = 49.45777 eV 1 --> A'' + e( 98 - 99) = 49.65727 eV 2 --> A' + e( 98 - 99) = 49.65727 eV 2 --> A'' + e(100 -101) = 50.00828 eV 2 --> A' + e(100 -101) = 50.00828 eV 2 --> A'' + e(102 -102) = 50.15496 eV 1 --> A'' + e(103 -103) = 52.04971 eV 1 --> A' + e(104 -104) = 52.11765 eV 1 --> A'' + e(105 -105) = 52.97023 eV 1 --> A' + e(106 -106) = 53.05037 eV 1 --> A'' + e(107 -107) = 54.88115 eV 1 --> A' + e(108 -109) = 54.93486 eV 2 --> A' + e(108 -109) = 54.93486 eV 2 --> A'' + e(110 -111) = 55.09756 eV 2 --> A' + e(110 -111) = 55.09756 eV 2 --> A'' + e(112 -112) = 55.18307 eV 1 --> A' + e(113 -113) = 55.87285 eV 1 --> A' + e(114 -114) = 55.88721 eV 1 --> A'' + e(115 -115) = 56.46147 eV 1 --> A' + e(116 -116) = 56.49616 eV 1 --> A'' + e(117 -117) = 57.03625 eV 1 --> A' + e(118 -118) = 57.06113 eV 1 --> A' + e(119 -120) = 57.70801 eV 2 --> A' + e(119 -120) = 57.70801 eV 2 --> A'' + e(121 -121) = 57.73693 eV 1 --> A' + e(122 -123) = 57.77216 eV 2 --> A' + e(122 -123) = 57.77216 eV 2 --> A'' + e(124 -124) = 57.82936 eV 1 --> A' + e(125 -125) = 58.12031 eV 1 --> A' + e(126 -126) = 58.12764 eV 1 --> A' + e(127 -127) = 58.45432 eV 1 --> A'' + e(128 -129) = 59.00999 eV 2 --> A' + e(128 -129) = 59.00999 eV 2 --> A'' + e(130 -131) = 60.03952 eV 2 --> A' + e(130 -131) = 60.03952 eV 2 --> A'' + e(132 -132) = 60.56286 eV 1 --> A'' + e(133 -133) = 63.52547 eV 1 --> A' + e(134 -135) = 64.06963 eV 2 --> A' + e(134 -135) = 64.06963 eV 2 --> A'' + e(136 -136) = 64.38296 eV 1 --> A'' + e(137 -138) = 64.46393 eV 2 --> A' + e(137 -138) = 64.46393 eV 2 --> A'' + e(139 -139) = 64.57987 eV 1 --> A' + e(140 -141) = 64.73382 eV 2 --> A' + e(140 -141) = 64.73382 eV 2 --> A'' + e(142 -142) = 64.78246 eV 1 --> A'' + e(143 -144) = 64.80522 eV 2 --> A' + e(143 -144) = 64.80522 eV 2 --> A'' + e(145 -146) = 65.93006 eV 2 --> A' + e(145 -146) = 65.93006 eV 2 --> A'' + e(147 -147) = 66.10518 eV 1 --> A' + e(148 -149) = 66.50324 eV 2 --> A' + e(148 -149) = 66.50324 eV 2 --> A'' + e(150 -150) = 66.96732 eV 1 --> A' + e(151 -151) = 70.68149 eV 1 --> A' + e(152 -153) = 71.02358 eV 2 --> A' + e(152 -153) = 71.02358 eV 2 --> A'' + e(154 -155) = 71.75952 eV 2 --> A' + e(154 -155) = 71.75952 eV 2 --> A'' + e(156 -156) = 72.13726 eV 1 --> A' + e(157 -157) = 72.66874 eV 1 --> A'' + e(158 -158) = 72.68131 eV 1 --> A' + e(159 -159) = 72.81782 eV 1 --> A'' + e(160 -160) = 72.83386 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.26667, 0.21667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.38411 eV 2 --> 2 A' + e( 3 - 3) = -2.60604 eV 1 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A' + e( 4 - 5) = -2.33826 eV 2 --> A'' + e( 6 - 7) = -1.82536 eV 2 --> A' + e( 6 - 7) = -1.82536 eV 2 --> A'' + e( 8 - 8) = -1.58503 eV 1 --> A' + e( 9 - 9) = 2.13186 eV 1 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A' + e( 10 - 11) = 2.35827 eV 2 --> A'' + e( 12 - 13) = 2.83886 eV 2 --> A' + e( 12 - 13) = 2.83886 eV 2 --> A'' + e( 14 - 14) = 3.08851 eV 1 --> A' + e( 15 - 15) = 6.21223 eV 1 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A' + e( 16 - 17) = 6.41516 eV 2 --> A'' + e( 18 - 19) = 6.79617 eV 2 --> 2 A' + e( 20 - 21) = 6.83773 eV 2 --> A' + e( 20 - 21) = 6.83773 eV 2 --> A'' + e( 22 - 22) = 7.07092 eV 1 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A' + e( 23 - 24) = 8.45015 eV 2 --> A'' + e( 25 - 26) = 8.47594 eV 2 --> A' + e( 25 - 26) = 8.47594 eV 2 --> A'' + e( 27 - 27) = 8.49595 eV 1 --> A'' + e( 28 - 28) = 8.53406 eV 1 --> A'' + e( 29 - 29) = 11.37446 eV 1 --> A' + e( 30 - 30) = 11.42183 eV 1 --> A'' + e( 31 - 31) = 11.77646 eV 1 --> A' + e( 32 - 32) = 11.82285 eV 1 --> A'' + e( 33 - 33) = 19.47833 eV 1 --> A' + e( 34 - 34) = 19.55685 eV 1 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A' + e( 35 - 36) = 19.57291 eV 2 --> A'' + e( 37 - 38) = 19.61249 eV 2 --> A' + e( 37 - 38) = 19.61249 eV 2 --> A'' + e( 39 - 39) = 20.97185 eV 1 --> A' + e( 40 - 40) = 21.03317 eV 1 --> A'' + e( 41 - 41) = 21.44397 eV 1 --> A' + e( 42 - 42) = 21.49892 eV 1 --> A'' + e( 43 - 43) = 21.63140 eV 1 --> A' + e( 44 - 44) = 21.64065 eV 1 --> A' + e( 45 - 45) = 24.56074 eV 1 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A' + e( 46 - 47) = 24.70343 eV 2 --> A'' + e( 48 - 49) = 25.04624 eV 2 --> A' + e( 48 - 49) = 25.04624 eV 2 --> A'' + e( 50 - 50) = 25.24871 eV 1 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A' + e( 51 - 52) = 25.99236 eV 2 --> A'' + e( 53 - 54) = 26.10384 eV 2 --> A' + e( 53 - 54) = 26.10384 eV 2 --> A'' + e( 55 - 55) = 26.14886 eV 1 --> A'' + e( 56 - 56) = 26.32158 eV 1 --> A'' + e( 57 - 57) = 26.51053 eV 1 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A' + e( 58 - 59) = 26.84140 eV 2 --> A'' + e( 60 - 60) = 26.99123 eV 1 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A' + e( 61 - 62) = 27.05719 eV 2 --> A'' + e( 63 - 63) = 27.97325 eV 1 --> A' + e( 64 - 64) = 27.98290 eV 1 --> A' + e( 65 - 65) = 33.25018 eV 1 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A' + e( 66 - 67) = 33.47031 eV 2 --> A'' + e( 68 - 69) = 33.93989 eV 2 --> A' + e( 68 - 69) = 33.93989 eV 2 --> A'' + e( 70 - 70) = 34.12453 eV 1 --> A' + e( 71 - 71) = 34.12571 eV 1 --> A' + e( 72 - 72) = 34.18361 eV 1 --> A' + e( 73 - 73) = 35.37734 eV 1 --> A' + e( 74 - 74) = 35.41756 eV 1 --> A'' + e( 75 - 75) = 36.45315 eV 1 --> A' + e( 76 - 76) = 36.54971 eV 1 --> A'' + e( 77 - 77) = 36.68848 eV 1 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A' + e( 78 - 79) = 36.83312 eV 2 --> A'' + e( 80 - 81) = 37.14532 eV 2 --> A' + e( 80 - 81) = 37.14532 eV 2 --> A'' + e( 82 - 82) = 37.32538 eV 1 --> A' + e( 83 - 83) = 39.00563 eV 1 --> A' + e( 84 - 84) = 39.05157 eV 1 --> A' + e( 85 - 85) = 40.39054 eV 1 --> A'' + e( 86 - 87) = 40.78940 eV 2 --> A' + e( 86 - 87) = 40.78940 eV 2 --> A'' + e( 88 - 89) = 41.37970 eV 2 --> A' + e( 88 - 89) = 41.37970 eV 2 --> A'' + e( 90 - 90) = 41.63186 eV 1 --> A'' + e( 91 - 91) = 44.17347 eV 1 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A' + e( 92 - 93) = 44.29109 eV 2 --> A'' + e( 94 - 95) = 44.56653 eV 2 --> A' + e( 94 - 95) = 44.56653 eV 2 --> A'' + e( 96 - 96) = 44.77318 eV 1 --> A' + e( 97 - 97) = 49.39048 eV 1 --> A'' + e( 98 - 99) = 49.66270 eV 2 --> A' + e( 98 - 99) = 49.66270 eV 2 --> A'' + e(100 -101) = 50.12765 eV 2 --> A' + e(100 -101) = 50.12765 eV 2 --> A'' + e(102 -102) = 50.30875 eV 1 --> A'' + e(103 -103) = 51.85674 eV 1 --> A' + e(104 -104) = 51.97327 eV 1 --> A'' + e(105 -105) = 53.07141 eV 1 --> A' + e(106 -106) = 53.21683 eV 1 --> A'' + e(107 -107) = 54.81613 eV 1 --> A' + e(108 -109) = 54.87259 eV 2 --> A' + e(108 -109) = 54.87259 eV 2 --> A'' + e(110 -111) = 55.09732 eV 2 --> A' + e(110 -111) = 55.09732 eV 2 --> A'' + e(112 -112) = 55.21008 eV 1 --> A' + e(113 -113) = 55.76143 eV 1 --> A' + e(114 -114) = 55.78259 eV 1 --> A'' + e(115 -115) = 56.52797 eV 1 --> A' + e(116 -116) = 56.59295 eV 1 --> A'' + e(117 -117) = 57.06360 eV 1 --> A' + e(118 -118) = 57.11614 eV 1 --> A' + e(119 -120) = 57.66370 eV 2 --> A' + e(119 -120) = 57.66370 eV 2 --> A'' + e(121 -121) = 57.73264 eV 1 --> A' + e(122 -123) = 57.76565 eV 2 --> A' + e(122 -123) = 57.76565 eV 2 --> A'' + e(124 -124) = 57.85158 eV 1 --> A' + e(125 -125) = 58.10650 eV 1 --> A'' + e(126 -126) = 58.14827 eV 1 --> A' + e(127 -127) = 58.16618 eV 1 --> A' + e(128 -129) = 58.86830 eV 2 --> A' + e(128 -129) = 58.86830 eV 2 --> A'' + e(130 -131) = 60.21420 eV 2 --> A' + e(130 -131) = 60.21420 eV 2 --> A'' + e(132 -132) = 60.91572 eV 1 --> A'' + e(133 -133) = 63.16106 eV 1 --> A' + e(134 -135) = 63.93290 eV 2 --> A' + e(134 -135) = 63.93290 eV 2 --> A'' + e(136 -136) = 64.32239 eV 1 --> A'' + e(137 -137) = 64.35932 eV 1 --> A' + e(138 -139) = 64.44388 eV 2 --> A' + e(138 -139) = 64.44388 eV 2 --> A'' + e(140 -141) = 64.79929 eV 2 --> A' + e(140 -141) = 64.79929 eV 2 --> A'' + e(142 -143) = 64.81949 eV 2 --> A' + e(142 -143) = 64.81949 eV 2 --> A'' + e(144 -144) = 64.85503 eV 1 --> A'' + e(145 -146) = 65.97873 eV 2 --> A' + e(145 -146) = 65.97873 eV 2 --> A'' + e(147 -147) = 66.34915 eV 1 --> A' + e(148 -149) = 66.65620 eV 2 --> A' + e(148 -149) = 66.65620 eV 2 --> A'' + e(150 -150) = 67.28972 eV 1 --> A' + e(151 -151) = 70.43085 eV 1 --> A' + e(152 -153) = 70.86794 eV 2 --> A' + e(152 -153) = 70.86794 eV 2 --> A'' + e(154 -155) = 71.84259 eV 2 --> A' + e(154 -155) = 71.84259 eV 2 --> A'' + e(156 -156) = 72.34282 eV 1 --> A' + e(157 -157) = 72.62005 eV 1 --> A'' + e(158 -158) = 72.64204 eV 1 --> A' + e(159 -159) = 72.82011 eV 1 --> A'' + e(160 -160) = 72.85022 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27083, 0.27083, 0.20833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.37560 eV 1 --> A' + e( 2 - 2) = -6.37545 eV 1 --> A' + e( 3 - 3) = -2.73427 eV 1 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A' + e( 4 - 5) = -2.39701 eV 2 --> A'' + e( 6 - 7) = -1.75659 eV 2 --> A' + e( 6 - 7) = -1.75659 eV 2 --> A'' + e( 8 - 8) = -1.46335 eV 1 --> A' + e( 9 - 9) = 2.03102 eV 1 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A' + e( 10 - 11) = 2.30726 eV 2 --> A'' + e( 12 - 13) = 2.90740 eV 2 --> A' + e( 12 - 13) = 2.90740 eV 2 --> A'' + e( 14 - 14) = 3.22149 eV 1 --> A' + e( 15 - 15) = 6.10767 eV 1 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A' + e( 16 - 17) = 6.35806 eV 2 --> A'' + e( 18 - 18) = 6.79986 eV 1 --> A' + e( 19 - 19) = 6.80049 eV 1 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A' + e( 20 - 21) = 6.88095 eV 2 --> A'' + e( 22 - 22) = 7.18017 eV 1 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A' + e( 23 - 24) = 8.42392 eV 2 --> A'' + e( 25 - 26) = 8.46138 eV 2 --> A' + e( 25 - 26) = 8.46138 eV 2 --> A'' + e( 27 - 27) = 8.49934 eV 1 --> A'' + e( 28 - 28) = 8.54667 eV 1 --> A'' + e( 29 - 29) = 11.28558 eV 1 --> A' + e( 30 - 30) = 11.35866 eV 1 --> A'' + e( 31 - 31) = 11.78634 eV 1 --> A' + e( 32 - 32) = 11.85840 eV 1 --> A'' + e( 33 - 33) = 19.46805 eV 1 --> A' + e( 34 - 34) = 19.56781 eV 1 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A' + e( 35 - 36) = 19.60938 eV 2 --> A'' + e( 37 - 38) = 19.65996 eV 2 --> A' + e( 37 - 38) = 19.65996 eV 2 --> A'' + e( 39 - 39) = 20.90278 eV 1 --> A' + e( 40 - 40) = 20.99853 eV 1 --> A'' + e( 41 - 41) = 21.49700 eV 1 --> A' + e( 42 - 42) = 21.57895 eV 1 --> A'' + e( 43 - 43) = 21.66063 eV 1 --> A' + e( 44 - 44) = 21.68012 eV 1 --> A' + e( 45 - 45) = 24.49256 eV 1 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A' + e( 46 - 47) = 24.66025 eV 2 --> A'' + e( 48 - 49) = 25.08535 eV 2 --> A' + e( 48 - 49) = 25.08535 eV 2 --> A'' + e( 50 - 50) = 25.34984 eV 1 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A' + e( 51 - 52) = 25.89568 eV 2 --> A'' + e( 53 - 54) = 26.04023 eV 2 --> A' + e( 53 - 54) = 26.04023 eV 2 --> A'' + e( 55 - 55) = 26.11744 eV 1 --> A'' + e( 56 - 56) = 26.33376 eV 1 --> A'' + e( 57 - 57) = 26.44746 eV 1 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A' + e( 58 - 59) = 26.89137 eV 2 --> A'' + e( 60 - 60) = 27.04974 eV 1 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A' + e( 61 - 62) = 27.15609 eV 2 --> A'' + e( 63 - 63) = 27.93527 eV 1 --> A' + e( 64 - 64) = 27.95726 eV 1 --> A' + e( 65 - 65) = 33.11687 eV 1 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A' + e( 66 - 67) = 33.38615 eV 2 --> A'' + e( 68 - 69) = 33.97430 eV 2 --> A' + e( 68 - 69) = 33.97430 eV 2 --> A'' + e( 70 - 70) = 34.13639 eV 1 --> A' + e( 71 - 71) = 34.13925 eV 1 --> A' + e( 72 - 72) = 34.28017 eV 1 --> A' + e( 73 - 73) = 35.23718 eV 1 --> A' + e( 74 - 74) = 35.29075 eV 1 --> A'' + e( 75 - 75) = 36.54461 eV 1 --> A' + e( 76 - 76) = 36.60052 eV 1 --> A' + e( 77 - 77) = 36.70463 eV 1 --> A'' + e( 78 - 79) = 36.77614 eV 2 --> A' + e( 78 - 79) = 36.77614 eV 2 --> A'' + e( 80 - 81) = 37.16228 eV 2 --> A' + e( 80 - 81) = 37.16228 eV 2 --> A'' + e( 82 - 82) = 37.39659 eV 1 --> A' + e( 83 - 83) = 39.07377 eV 1 --> A' + e( 84 - 84) = 39.15928 eV 1 --> A' + e( 85 - 85) = 40.20982 eV 1 --> A'' + e( 86 - 87) = 40.73428 eV 2 --> A' + e( 86 - 87) = 40.73428 eV 2 --> A'' + e( 88 - 89) = 41.44247 eV 2 --> A' + e( 88 - 89) = 41.44247 eV 2 --> A'' + e( 90 - 90) = 41.74401 eV 1 --> A'' + e( 91 - 91) = 44.11487 eV 1 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A' + e( 92 - 93) = 44.26179 eV 2 --> A'' + e( 94 - 95) = 44.58744 eV 2 --> A' + e( 94 - 95) = 44.58744 eV 2 --> A'' + e( 96 - 96) = 44.86461 eV 1 --> A' + e( 97 - 97) = 49.34024 eV 1 --> A'' + e( 98 - 99) = 49.68549 eV 2 --> A' + e( 98 - 99) = 49.68549 eV 2 --> A'' + e(100 -101) = 50.26190 eV 2 --> A' + e(100 -101) = 50.26190 eV 2 --> A'' + e(102 -102) = 50.47040 eV 1 --> A'' + e(103 -103) = 51.65642 eV 1 --> A' + e(104 -104) = 51.83208 eV 1 --> A'' + e(105 -105) = 53.15559 eV 1 --> A' + e(106 -106) = 53.38631 eV 1 --> A'' + e(107 -107) = 54.74915 eV 1 --> A' + e(108 -109) = 54.79828 eV 2 --> A' + e(108 -109) = 54.79828 eV 2 --> A'' + e(110 -111) = 55.09137 eV 2 --> A' + e(110 -111) = 55.09137 eV 2 --> A'' + e(112 -112) = 55.22912 eV 1 --> A' + e(113 -113) = 55.65028 eV 1 --> A' + e(114 -114) = 55.67756 eV 1 --> A'' + e(115 -115) = 56.58492 eV 1 --> A' + e(116 -116) = 56.68789 eV 1 --> A'' + e(117 -117) = 57.09146 eV 1 --> A' + e(118 -118) = 57.18126 eV 1 --> A' + e(119 -120) = 57.60405 eV 2 --> A' + e(119 -120) = 57.60405 eV 2 --> A'' + e(121 -121) = 57.73202 eV 1 --> A' + e(122 -123) = 57.75712 eV 2 --> A' + e(122 -123) = 57.75712 eV 2 --> A'' + e(124 -124) = 57.76019 eV 1 --> A'' + e(125 -125) = 57.87449 eV 1 --> A' + e(126 -126) = 58.18595 eV 1 --> A' + e(127 -127) = 58.22252 eV 1 --> A' + e(128 -129) = 58.74362 eV 2 --> A' + e(128 -129) = 58.74362 eV 2 --> A'' + e(130 -131) = 60.38337 eV 2 --> A' + e(130 -131) = 60.38337 eV 2 --> A'' + e(132 -132) = 61.26848 eV 1 --> A'' + e(133 -133) = 62.78912 eV 1 --> A' + e(134 -135) = 63.80414 eV 2 --> A' + e(134 -135) = 63.80414 eV 2 --> A'' + e(136 -136) = 64.11010 eV 1 --> A' + e(137 -137) = 64.26482 eV 1 --> A'' + e(138 -139) = 64.43190 eV 2 --> A' + e(138 -139) = 64.43190 eV 2 --> A'' + e(140 -141) = 64.78617 eV 2 --> A' + e(140 -141) = 64.78617 eV 2 --> A'' + e(142 -143) = 64.86997 eV 2 --> A' + e(142 -143) = 64.86997 eV 2 --> A'' + e(144 -144) = 64.92943 eV 1 --> A'' + e(145 -146) = 66.08237 eV 2 --> A' + e(145 -146) = 66.08237 eV 2 --> A'' + e(147 -147) = 66.61615 eV 1 --> A' + e(148 -149) = 66.81452 eV 2 --> A' + e(148 -149) = 66.81452 eV 2 --> A'' + e(150 -150) = 67.61289 eV 1 --> A' + e(151 -151) = 70.18844 eV 1 --> A' + e(152 -153) = 70.70537 eV 2 --> A' + e(152 -153) = 70.70537 eV 2 --> A'' + e(154 -155) = 71.91329 eV 2 --> A' + e(154 -155) = 71.91329 eV 2 --> A'' + e(156 -156) = 72.52894 eV 1 --> A' + e(157 -157) = 72.56394 eV 1 --> A'' + e(158 -158) = 72.59801 eV 1 --> A' + e(159 -159) = 72.81607 eV 1 --> A'' + e(160 -160) = 72.86602 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.27500, 0.20000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.36519 eV 1 --> A' + e( 2 - 2) = -6.36505 eV 1 --> A' + e( 3 - 3) = -2.86191 eV 1 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A' + e( 4 - 5) = -2.45436 eV 2 --> A'' + e( 6 - 7) = -1.68702 eV 2 --> A' + e( 6 - 7) = -1.68702 eV 2 --> A'' + e( 8 - 8) = -1.34503 eV 1 --> A' + e( 9 - 9) = 1.93599 eV 1 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A' + e( 10 - 11) = 2.25842 eV 2 --> A'' + e( 12 - 13) = 2.97750 eV 2 --> A' + e( 12 - 13) = 2.97750 eV 2 --> A'' + e( 14 - 14) = 3.35672 eV 1 --> A' + e( 15 - 15) = 6.00386 eV 1 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A' + e( 16 - 17) = 6.30064 eV 2 --> A'' + e( 18 - 18) = 6.80480 eV 1 --> A' + e( 19 - 19) = 6.80539 eV 1 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A' + e( 20 - 21) = 6.91986 eV 2 --> A'' + e( 22 - 22) = 7.28965 eV 1 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A' + e( 23 - 24) = 8.39259 eV 2 --> A'' + e( 25 - 26) = 8.44577 eV 2 --> A' + e( 25 - 26) = 8.44577 eV 2 --> A'' + e( 27 - 27) = 8.50404 eV 1 --> A'' + e( 28 - 28) = 8.56104 eV 1 --> A'' + e( 29 - 29) = 11.18923 eV 1 --> A' + e( 30 - 30) = 11.29338 eV 1 --> A'' + e( 31 - 31) = 11.78675 eV 1 --> A' + e( 32 - 32) = 11.89051 eV 1 --> A'' + e( 33 - 33) = 19.45725 eV 1 --> A' + e( 34 - 34) = 19.57936 eV 1 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A' + e( 35 - 36) = 19.65428 eV 2 --> A'' + e( 37 - 38) = 19.71639 eV 2 --> A' + e( 37 - 38) = 19.71639 eV 2 --> A'' + e( 39 - 39) = 20.83166 eV 1 --> A' + e( 40 - 40) = 20.96932 eV 1 --> A'' + e( 41 - 41) = 21.55004 eV 1 --> A' + e( 42 - 42) = 21.66350 eV 1 --> A'' + e( 43 - 43) = 21.69363 eV 1 --> A' + e( 44 - 44) = 21.72738 eV 1 --> A' + e( 45 - 45) = 24.42906 eV 1 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A' + e( 46 - 47) = 24.61680 eV 2 --> A'' + e( 48 - 49) = 25.12037 eV 2 --> A' + e( 48 - 49) = 25.12037 eV 2 --> A'' + e( 50 - 50) = 25.45334 eV 1 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A' + e( 51 - 52) = 25.79722 eV 2 --> A'' + e( 53 - 54) = 25.97601 eV 2 --> A' + e( 53 - 54) = 25.97601 eV 2 --> A'' + e( 55 - 55) = 26.08386 eV 1 --> A'' + e( 56 - 56) = 26.34252 eV 1 --> A'' + e( 57 - 57) = 26.38361 eV 1 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A' + e( 58 - 59) = 26.94134 eV 2 --> A'' + e( 60 - 60) = 27.10706 eV 1 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A' + e( 61 - 62) = 27.25492 eV 2 --> A'' + e( 63 - 63) = 27.88977 eV 1 --> A' + e( 64 - 64) = 27.92807 eV 1 --> A' + e( 65 - 65) = 32.97962 eV 1 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A' + e( 66 - 67) = 33.29752 eV 2 --> A'' + e( 68 - 69) = 34.00402 eV 2 --> A' + e( 68 - 69) = 34.00402 eV 2 --> A'' + e( 70 - 70) = 34.15001 eV 1 --> A' + e( 71 - 71) = 34.15490 eV 1 --> A' + e( 72 - 72) = 34.37145 eV 1 --> A' + e( 73 - 73) = 35.10246 eV 1 --> A' + e( 74 - 74) = 35.16751 eV 1 --> A'' + e( 75 - 75) = 36.51145 eV 1 --> A' + e( 76 - 76) = 36.62144 eV 1 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A' + e( 77 - 78) = 36.71646 eV 2 --> A'' + e( 79 - 79) = 36.86226 eV 1 --> A'' + e( 80 - 81) = 37.17113 eV 2 --> A' + e( 80 - 81) = 37.17113 eV 2 --> A'' + e( 82 - 82) = 37.46516 eV 1 --> A' + e( 83 - 83) = 39.15203 eV 1 --> A' + e( 84 - 84) = 39.29424 eV 1 --> A' + e( 85 - 85) = 40.02572 eV 1 --> A'' + e( 86 - 87) = 40.68746 eV 2 --> A' + e( 86 - 87) = 40.68746 eV 2 --> A'' + e( 88 - 89) = 41.49393 eV 2 --> A' + e( 88 - 89) = 41.49393 eV 2 --> A'' + e( 90 - 90) = 41.84305 eV 1 --> A'' + e( 91 - 91) = 44.05971 eV 1 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A' + e( 92 - 93) = 44.24220 eV 2 --> A'' + e( 94 - 95) = 44.60495 eV 2 --> A' + e( 94 - 95) = 44.60495 eV 2 --> A'' + e( 96 - 96) = 44.95869 eV 1 --> A' + e( 97 - 97) = 49.30797 eV 1 --> A'' + e( 98 - 99) = 49.72466 eV 2 --> A' + e( 98 - 99) = 49.72466 eV 2 --> A'' + e(100 -101) = 50.40951 eV 2 --> A' + e(100 -101) = 50.40951 eV 2 --> A'' + e(102 -102) = 50.63850 eV 1 --> A'' + e(103 -103) = 51.45005 eV 1 --> A' + e(104 -104) = 51.69433 eV 1 --> A'' + e(105 -105) = 53.22270 eV 1 --> A' + e(106 -106) = 53.55882 eV 1 --> A'' + e(107 -107) = 54.68104 eV 1 --> A' + e(108 -109) = 54.71154 eV 2 --> A' + e(108 -109) = 54.71154 eV 2 --> A'' + e(110 -111) = 55.08061 eV 2 --> A' + e(110 -111) = 55.08061 eV 2 --> A'' + e(112 -112) = 55.23817 eV 1 --> A' + e(113 -113) = 55.53866 eV 1 --> A' + e(114 -114) = 55.57210 eV 1 --> A'' + e(115 -115) = 56.63392 eV 1 --> A' + e(116 -116) = 56.78109 eV 1 --> A'' + e(117 -117) = 57.11728 eV 1 --> A' + e(118 -118) = 57.24796 eV 1 --> A' + e(119 -119) = 57.41553 eV 1 --> A'' + e(120 -121) = 57.52789 eV 2 --> A' + e(120 -121) = 57.52789 eV 2 --> A'' + e(122 -122) = 57.73505 eV 1 --> A' + e(123 -124) = 57.74732 eV 2 --> A' + e(123 -124) = 57.74732 eV 2 --> A'' + e(125 -125) = 57.89601 eV 1 --> A' + e(126 -126) = 58.23490 eV 1 --> A' + e(127 -127) = 58.30121 eV 1 --> A' + e(128 -129) = 58.63803 eV 2 --> A' + e(128 -129) = 58.63803 eV 2 --> A'' + e(130 -131) = 60.54549 eV 2 --> A' + e(130 -131) = 60.54549 eV 2 --> A'' + e(132 -132) = 61.61995 eV 1 --> A'' + e(133 -133) = 62.41248 eV 1 --> A' + e(134 -135) = 63.68492 eV 2 --> A' + e(134 -135) = 63.68492 eV 2 --> A'' + e(136 -136) = 63.85476 eV 1 --> A' + e(137 -137) = 64.20862 eV 1 --> A'' + e(138 -139) = 64.42851 eV 2 --> A' + e(138 -139) = 64.42851 eV 2 --> A'' + e(140 -141) = 64.72015 eV 2 --> A' + e(140 -141) = 64.72015 eV 2 --> A'' + e(142 -143) = 64.94573 eV 2 --> A' + e(142 -143) = 64.94573 eV 2 --> A'' + e(144 -144) = 65.00576 eV 1 --> A'' + e(145 -146) = 66.22493 eV 2 --> A' + e(145 -146) = 66.22493 eV 2 --> A'' + e(147 -147) = 66.87884 eV 1 --> A' + e(148 -149) = 66.97675 eV 2 --> A' + e(148 -149) = 66.97675 eV 2 --> A'' + e(150 -150) = 67.93097 eV 1 --> A' + e(151 -151) = 69.95998 eV 1 --> A' + e(152 -153) = 70.53640 eV 2 --> A' + e(152 -153) = 70.53640 eV 2 --> A'' + e(154 -155) = 71.97066 eV 2 --> A' + e(154 -155) = 71.97066 eV 2 --> A'' + e(156 -156) = 72.49996 eV 1 --> A'' + e(157 -157) = 72.54821 eV 1 --> A' + e(158 -158) = 72.69149 eV 1 --> A' + e(159 -159) = 72.80576 eV 1 --> A'' + e(160 -160) = 72.88158 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27917, 0.27917, 0.19167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.35282 eV 2 --> 2 A' + e( 3 - 3) = -2.98881 eV 1 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A' + e( 4 - 5) = -2.51039 eV 2 --> A'' + e( 6 - 7) = -1.61671 eV 2 --> A' + e( 6 - 7) = -1.61671 eV 2 --> A'' + e( 8 - 8) = -1.23100 eV 1 --> A' + e( 9 - 9) = 1.84796 eV 1 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A' + e( 10 - 11) = 2.21209 eV 2 --> A'' + e( 12 - 13) = 3.04950 eV 2 --> A' + e( 12 - 13) = 3.04950 eV 2 --> A'' + e( 14 - 14) = 3.49406 eV 1 --> A' + e( 15 - 15) = 5.90101 eV 1 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A' + e( 16 - 17) = 6.24324 eV 2 --> A'' + e( 18 - 18) = 6.81068 eV 1 --> A' + e( 19 - 19) = 6.81173 eV 1 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A' + e( 20 - 21) = 6.95394 eV 2 --> A'' + e( 22 - 22) = 7.39928 eV 1 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A' + e( 23 - 24) = 8.35606 eV 2 --> A'' + e( 25 - 26) = 8.42925 eV 2 --> A' + e( 25 - 26) = 8.42925 eV 2 --> A'' + e( 27 - 27) = 8.51094 eV 1 --> A'' + e( 28 - 28) = 8.57717 eV 1 --> A'' + e( 29 - 29) = 11.08557 eV 1 --> A' + e( 30 - 30) = 11.22598 eV 1 --> A'' + e( 31 - 31) = 11.77822 eV 1 --> A' + e( 32 - 32) = 11.91872 eV 1 --> A'' + e( 33 - 33) = 19.44581 eV 1 --> A' + e( 34 - 34) = 19.59162 eV 1 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A' + e( 35 - 36) = 19.70734 eV 2 --> A'' + e( 37 - 38) = 19.78227 eV 2 --> A' + e( 37 - 38) = 19.78227 eV 2 --> A'' + e( 39 - 39) = 20.75862 eV 1 --> A' + e( 40 - 40) = 20.94587 eV 1 --> A'' + e( 41 - 41) = 21.60748 eV 1 --> A' + e( 42 - 42) = 21.72854 eV 1 --> A' + e( 43 - 43) = 21.75233 eV 1 --> A'' + e( 44 - 44) = 21.78280 eV 1 --> A' + e( 45 - 45) = 24.37042 eV 1 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A' + e( 46 - 47) = 24.57279 eV 2 --> A'' + e( 48 - 49) = 25.15057 eV 2 --> A' + e( 48 - 49) = 25.15057 eV 2 --> A'' + e( 50 - 50) = 25.55936 eV 1 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A' + e( 51 - 52) = 25.69907 eV 2 --> A'' + e( 53 - 54) = 25.91484 eV 2 --> A' + e( 53 - 54) = 25.91484 eV 2 --> A'' + e( 55 - 55) = 26.04814 eV 1 --> A'' + e( 56 - 56) = 26.31895 eV 1 --> A' + e( 57 - 57) = 26.34876 eV 1 --> A'' + e( 58 - 59) = 26.99304 eV 2 --> A' + e( 58 - 59) = 26.99304 eV 2 --> A'' + e( 60 - 60) = 27.16547 eV 1 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A' + e( 61 - 62) = 27.35483 eV 2 --> A'' + e( 63 - 63) = 27.83482 eV 1 --> A' + e( 64 - 64) = 27.89443 eV 1 --> A' + e( 65 - 65) = 32.84198 eV 1 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A' + e( 66 - 67) = 33.20657 eV 2 --> A'' + e( 68 - 69) = 34.02919 eV 2 --> A' + e( 68 - 69) = 34.02919 eV 2 --> A'' + e( 70 - 70) = 34.16649 eV 1 --> A' + e( 71 - 71) = 34.17315 eV 1 --> A' + e( 72 - 72) = 34.45719 eV 1 --> A' + e( 73 - 73) = 34.97463 eV 1 --> A' + e( 74 - 74) = 35.04796 eV 1 --> A'' + e( 75 - 75) = 36.42153 eV 1 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A' + e( 76 - 77) = 36.65440 eV 2 --> A'' + e( 78 - 78) = 36.68410 eV 1 --> A' + e( 79 - 79) = 37.02251 eV 1 --> A'' + e( 80 - 81) = 37.17726 eV 2 --> A' + e( 80 - 81) = 37.17726 eV 2 --> A'' + e( 82 - 82) = 37.53257 eV 1 --> A' + e( 83 - 83) = 39.24073 eV 1 --> A' + e( 84 - 84) = 39.45366 eV 1 --> A' + e( 85 - 85) = 39.84015 eV 1 --> A'' + e( 86 - 87) = 40.64942 eV 2 --> A' + e( 86 - 87) = 40.64942 eV 2 --> A'' + e( 88 - 89) = 41.53066 eV 2 --> A' + e( 88 - 89) = 41.53066 eV 2 --> A'' + e( 90 - 90) = 41.92824 eV 1 --> A'' + e( 91 - 91) = 44.00788 eV 1 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A' + e( 92 - 93) = 44.23603 eV 2 --> A'' + e( 94 - 95) = 44.62004 eV 2 --> A' + e( 94 - 95) = 44.62004 eV 2 --> A'' + e( 96 - 96) = 45.05582 eV 1 --> A' + e( 97 - 97) = 49.29441 eV 1 --> A'' + e( 98 - 99) = 49.77907 eV 2 --> A' + e( 98 - 99) = 49.77907 eV 2 --> A'' + e(100 -101) = 50.56950 eV 2 --> A' + e(100 -101) = 50.56950 eV 2 --> A'' + e(102 -102) = 50.81220 eV 1 --> A'' + e(103 -103) = 51.23873 eV 1 --> A' + e(104 -104) = 51.55994 eV 1 --> A'' + e(105 -105) = 53.27353 eV 1 --> A' + e(106 -106) = 53.73425 eV 1 --> A'' + e(107 -108) = 54.61232 eV 2 --> A' + e(107 -108) = 54.61232 eV 2 --> A'' + e(109 -109) = 54.61259 eV 1 --> A' + e(110 -111) = 55.06594 eV 2 --> A' + e(110 -111) = 55.06594 eV 2 --> A'' + e(112 -112) = 55.23696 eV 1 --> A' + e(113 -113) = 55.43271 eV 1 --> A' + e(114 -114) = 55.46642 eV 1 --> A'' + e(115 -115) = 56.67753 eV 1 --> A' + e(116 -116) = 56.87246 eV 1 --> A'' + e(117 -117) = 57.07267 eV 1 --> A'' + e(118 -118) = 57.14022 eV 1 --> A' + e(119 -119) = 57.31003 eV 1 --> A' + e(120 -121) = 57.43622 eV 2 --> A' + e(120 -121) = 57.43622 eV 2 --> A'' + e(122 -123) = 57.73726 eV 2 --> A' + e(122 -123) = 57.73726 eV 2 --> A'' + e(124 -124) = 57.74164 eV 1 --> A' + e(125 -125) = 57.91660 eV 1 --> A' + e(126 -126) = 58.29524 eV 1 --> A' + e(127 -127) = 58.40546 eV 1 --> A' + e(128 -129) = 58.55161 eV 2 --> A' + e(128 -129) = 58.55161 eV 2 --> A'' + e(130 -131) = 60.69835 eV 2 --> A' + e(130 -131) = 60.69835 eV 2 --> A'' + e(132 -132) = 61.97033 eV 1 --> A'' + e(133 -133) = 62.03300 eV 1 --> A' + e(134 -135) = 63.57616 eV 2 --> A' + e(134 -135) = 63.57616 eV 2 --> A'' + e(136 -136) = 63.60333 eV 1 --> A' + e(137 -137) = 64.15543 eV 1 --> A'' + e(138 -139) = 64.43287 eV 2 --> A' + e(138 -139) = 64.43287 eV 2 --> A'' + e(140 -141) = 64.63721 eV 2 --> A' + e(140 -141) = 64.63721 eV 2 --> A'' + e(142 -143) = 65.02673 eV 2 --> A' + e(142 -143) = 65.02673 eV 2 --> A'' + e(144 -144) = 65.08412 eV 1 --> A'' + e(145 -146) = 66.39152 eV 2 --> A' + e(145 -146) = 66.39152 eV 2 --> A'' + e(147 -147) = 67.12060 eV 1 --> A' + e(148 -149) = 67.14220 eV 2 --> A' + e(148 -149) = 67.14220 eV 2 --> A'' + e(150 -150) = 68.23799 eV 1 --> A' + e(151 -151) = 69.75449 eV 1 --> A' + e(152 -153) = 70.36479 eV 2 --> A' + e(152 -153) = 70.36479 eV 2 --> A'' + e(154 -155) = 72.01627 eV 2 --> A' + e(154 -155) = 72.01627 eV 2 --> A'' + e(156 -156) = 72.42774 eV 1 --> A'' + e(157 -157) = 72.49667 eV 1 --> A' + e(158 -158) = 72.78916 eV 1 --> A'' + e(159 -160) = 72.81107 eV 2 --> A' + e(159 -160) = 72.81107 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.28333, 0.18333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.33861 eV 2 --> 2 A' + e( 3 - 3) = -3.11486 eV 1 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A' + e( 4 - 5) = -2.56502 eV 2 --> A'' + e( 6 - 7) = -1.54578 eV 2 --> A' + e( 6 - 7) = -1.54578 eV 2 --> A'' + e( 8 - 8) = -1.12248 eV 1 --> A' + e( 9 - 9) = 1.76811 eV 1 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A' + e( 10 - 11) = 2.16791 eV 2 --> A'' + e( 12 - 13) = 3.12296 eV 2 --> A' + e( 12 - 13) = 3.12296 eV 2 --> A'' + e( 14 - 14) = 3.63340 eV 1 --> A' + e( 15 - 15) = 5.79940 eV 1 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A' + e( 16 - 17) = 6.18565 eV 2 --> A'' + e( 18 - 18) = 6.81697 eV 1 --> A' + e( 19 - 19) = 6.81892 eV 1 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A' + e( 20 - 21) = 6.98183 eV 2 --> A'' + e( 22 - 22) = 7.50903 eV 1 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A' + e( 23 - 24) = 8.31427 eV 2 --> A'' + e( 25 - 26) = 8.41337 eV 2 --> A' + e( 25 - 26) = 8.41337 eV 2 --> A'' + e( 27 - 27) = 8.51990 eV 1 --> A'' + e( 28 - 28) = 8.59506 eV 1 --> A'' + e( 29 - 29) = 10.97472 eV 1 --> A' + e( 30 - 30) = 11.15669 eV 1 --> A'' + e( 31 - 31) = 11.76092 eV 1 --> A' + e( 32 - 32) = 11.94314 eV 1 --> A'' + e( 33 - 33) = 19.43362 eV 1 --> A' + e( 34 - 34) = 19.60472 eV 1 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A' + e( 35 - 36) = 19.76809 eV 2 --> A'' + e( 37 - 38) = 19.85676 eV 2 --> A' + e( 37 - 38) = 19.85676 eV 2 --> A'' + e( 39 - 39) = 20.68451 eV 1 --> A' + e( 40 - 40) = 20.92752 eV 1 --> A'' + e( 41 - 41) = 21.66668 eV 1 --> A' + e( 42 - 42) = 21.76349 eV 1 --> A' + e( 43 - 43) = 21.84504 eV 1 --> A'' + e( 44 - 44) = 21.84674 eV 1 --> A' + e( 45 - 45) = 24.31682 eV 1 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A' + e( 46 - 47) = 24.52765 eV 2 --> A'' + e( 48 - 49) = 25.17184 eV 2 --> A' + e( 48 - 49) = 25.17184 eV 2 --> A'' + e( 50 - 51) = 25.60289 eV 2 --> A' + e( 50 - 51) = 25.60289 eV 2 --> A'' + e( 52 - 52) = 25.66753 eV 1 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A' + e( 53 - 54) = 25.86025 eV 2 --> A'' + e( 55 - 55) = 26.01027 eV 1 --> A'' + e( 56 - 56) = 26.25344 eV 1 --> A' + e( 57 - 57) = 26.35243 eV 1 --> A'' + e( 58 - 59) = 27.04222 eV 2 --> A' + e( 58 - 59) = 27.04222 eV 2 --> A'' + e( 60 - 60) = 27.22227 eV 1 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A' + e( 61 - 62) = 27.45208 eV 2 --> A'' + e( 63 - 63) = 27.76939 eV 1 --> A' + e( 64 - 64) = 27.85756 eV 1 --> A' + e( 65 - 65) = 32.70132 eV 1 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A' + e( 66 - 67) = 33.10848 eV 2 --> A'' + e( 68 - 69) = 34.04942 eV 2 --> A' + e( 68 - 69) = 34.04942 eV 2 --> A'' + e( 70 - 70) = 34.18444 eV 1 --> A' + e( 71 - 71) = 34.19281 eV 1 --> A' + e( 72 - 72) = 34.53714 eV 1 --> A' + e( 73 - 73) = 34.85523 eV 1 --> A' + e( 74 - 74) = 34.93214 eV 1 --> A'' + e( 75 - 75) = 36.33103 eV 1 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A' + e( 76 - 77) = 36.59019 eV 2 --> A'' + e( 78 - 78) = 36.73311 eV 1 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A' + e( 79 - 80) = 37.17721 eV 2 --> A'' + e( 81 - 81) = 37.18535 eV 1 --> A'' + e( 82 - 82) = 37.59653 eV 1 --> A' + e( 83 - 83) = 39.33878 eV 1 --> A' + e( 84 - 84) = 39.63636 eV 1 --> A' + e( 85 - 85) = 39.65386 eV 1 --> A'' + e( 86 - 87) = 40.62010 eV 2 --> A' + e( 86 - 87) = 40.62010 eV 2 --> A'' + e( 88 - 89) = 41.54994 eV 2 --> A' + e( 88 - 89) = 41.54994 eV 2 --> A'' + e( 90 - 90) = 41.99904 eV 1 --> A'' + e( 91 - 91) = 43.95921 eV 1 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A' + e( 92 - 93) = 44.24540 eV 2 --> A'' + e( 94 - 95) = 44.63285 eV 2 --> A' + e( 94 - 95) = 44.63285 eV 2 --> A'' + e( 96 - 96) = 45.15582 eV 1 --> A' + e( 97 - 97) = 49.30004 eV 1 --> A'' + e( 98 - 99) = 49.84728 eV 2 --> A' + e( 98 - 99) = 49.84728 eV 2 --> A'' + e(100 -101) = 50.74014 eV 2 --> A' + e(100 -101) = 50.74014 eV 2 --> A'' + e(102 -102) = 50.99047 eV 1 --> A'' + e(103 -103) = 51.02349 eV 1 --> A' + e(104 -104) = 51.42888 eV 1 --> A'' + e(105 -105) = 53.30913 eV 1 --> A' + e(106 -106) = 53.91260 eV 1 --> A'' + e(107 -108) = 54.50045 eV 2 --> A' + e(107 -108) = 54.50045 eV 2 --> A'' + e(109 -109) = 54.54457 eV 1 --> A' + e(110 -111) = 55.04777 eV 2 --> A' + e(110 -111) = 55.04777 eV 2 --> A'' + e(112 -112) = 55.22475 eV 1 --> A' + e(113 -113) = 55.32589 eV 1 --> A' + e(114 -114) = 55.36114 eV 1 --> A'' + e(115 -115) = 56.71388 eV 1 --> A' + e(116 -116) = 56.73178 eV 1 --> A'' + e(117 -117) = 56.96053 eV 1 --> A'' + e(118 -118) = 57.15512 eV 1 --> A' + e(119 -120) = 57.33087 eV 2 --> A' + e(119 -120) = 57.33087 eV 2 --> A'' + e(121 -121) = 57.37006 eV 1 --> A' + e(122 -123) = 57.72684 eV 2 --> A' + e(122 -123) = 57.72684 eV 2 --> A'' + e(124 -124) = 57.75162 eV 1 --> A' + e(125 -125) = 57.93431 eV 1 --> A' + e(126 -126) = 58.36804 eV 1 --> A' + e(127 -128) = 58.48198 eV 2 --> A' + e(127 -128) = 58.48198 eV 2 --> A'' + e(129 -129) = 58.53628 eV 1 --> A' + e(130 -131) = 60.83902 eV 2 --> A' + e(130 -131) = 60.83902 eV 2 --> A'' + e(132 -132) = 61.65207 eV 1 --> A' + e(133 -133) = 62.31817 eV 1 --> A'' + e(134 -134) = 63.36071 eV 1 --> A' + e(135 -136) = 63.47829 eV 2 --> A' + e(135 -136) = 63.47829 eV 2 --> A'' + e(137 -137) = 64.10618 eV 1 --> A'' + e(138 -139) = 64.43728 eV 2 --> A' + e(138 -139) = 64.43728 eV 2 --> A'' + e(140 -141) = 64.55536 eV 2 --> A' + e(140 -141) = 64.55536 eV 2 --> A'' + e(142 -143) = 65.11168 eV 2 --> A' + e(142 -143) = 65.11168 eV 2 --> A'' + e(144 -144) = 65.16460 eV 1 --> A'' + e(145 -146) = 66.56913 eV 2 --> A' + e(145 -146) = 66.56913 eV 2 --> A'' + e(147 -148) = 67.30994 eV 2 --> A' + e(147 -148) = 67.30994 eV 2 --> A'' + e(149 -149) = 67.32623 eV 1 --> A' + e(150 -150) = 68.52712 eV 1 --> A' + e(151 -151) = 69.58355 eV 1 --> A' + e(152 -153) = 70.19071 eV 2 --> A' + e(152 -153) = 70.19071 eV 2 --> A'' + e(154 -155) = 72.04920 eV 2 --> A' + e(154 -155) = 72.04920 eV 2 --> A'' + e(156 -156) = 72.34750 eV 1 --> A'' + e(157 -157) = 72.43823 eV 1 --> A' + e(158 -159) = 72.70695 eV 2 --> A' + e(158 -159) = 72.70695 eV 2 --> A'' + e(160 -160) = 72.76568 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28750, 0.28750, 0.17500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.32256 eV 2 --> 2 A' + e( 3 - 3) = -3.23983 eV 1 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A' + e( 4 - 5) = -2.61823 eV 2 --> A'' + e( 6 - 7) = -1.47433 eV 2 --> A' + e( 6 - 7) = -1.47433 eV 2 --> A'' + e( 8 - 8) = -1.02114 eV 1 --> A' + e( 9 - 9) = 1.69776 eV 1 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A' + e( 10 - 11) = 2.12600 eV 2 --> A'' + e( 12 - 13) = 3.19793 eV 2 --> A' + e( 12 - 13) = 3.19793 eV 2 --> A'' + e( 14 - 14) = 3.77466 eV 1 --> A' + e( 15 - 15) = 5.69895 eV 1 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A' + e( 16 - 17) = 6.12791 eV 2 --> A'' + e( 18 - 18) = 6.82434 eV 1 --> A' + e( 19 - 19) = 6.82705 eV 1 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A' + e( 20 - 21) = 7.00208 eV 2 --> A'' + e( 22 - 22) = 7.61900 eV 1 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A' + e( 23 - 24) = 8.26754 eV 2 --> A'' + e( 25 - 26) = 8.39883 eV 2 --> A' + e( 25 - 26) = 8.39883 eV 2 --> A'' + e( 27 - 27) = 8.52961 eV 1 --> A'' + e( 28 - 28) = 8.61477 eV 1 --> A'' + e( 29 - 29) = 10.85731 eV 1 --> A' + e( 30 - 30) = 11.08555 eV 1 --> A'' + e( 31 - 31) = 11.73542 eV 1 --> A' + e( 32 - 32) = 11.96376 eV 1 --> A'' + e( 33 - 33) = 19.42077 eV 1 --> A' + e( 34 - 34) = 19.61890 eV 1 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A' + e( 35 - 36) = 19.83566 eV 2 --> A'' + e( 37 - 38) = 19.93971 eV 2 --> A' + e( 37 - 38) = 19.93971 eV 2 --> A'' + e( 39 - 39) = 20.60944 eV 1 --> A' + e( 40 - 40) = 20.91456 eV 1 --> A'' + e( 41 - 41) = 21.72858 eV 1 --> A' + e( 42 - 42) = 21.79888 eV 1 --> A' + e( 43 - 43) = 21.91789 eV 1 --> A' + e( 44 - 44) = 21.94191 eV 1 --> A'' + e( 45 - 45) = 24.26859 eV 1 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A' + e( 46 - 47) = 24.48085 eV 2 --> A'' + e( 48 - 49) = 25.18029 eV 2 --> A' + e( 48 - 49) = 25.18029 eV 2 --> A'' + e( 50 - 51) = 25.51006 eV 2 --> A' + e( 50 - 51) = 25.51006 eV 2 --> A'' + e( 52 - 52) = 25.77667 eV 1 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A' + e( 53 - 54) = 25.81700 eV 2 --> A'' + e( 55 - 55) = 25.97025 eV 1 --> A'' + e( 56 - 56) = 26.18923 eV 1 --> A' + e( 57 - 57) = 26.35345 eV 1 --> A'' + e( 58 - 59) = 27.08802 eV 2 --> A' + e( 58 - 59) = 27.08802 eV 2 --> A'' + e( 60 - 60) = 27.27874 eV 1 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A' + e( 61 - 62) = 27.54478 eV 2 --> A'' + e( 63 - 63) = 27.69506 eV 1 --> A' + e( 64 - 64) = 27.81796 eV 1 --> A' + e( 65 - 65) = 32.55604 eV 1 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A' + e( 66 - 67) = 33.00701 eV 2 --> A'' + e( 68 - 69) = 34.06527 eV 2 --> A' + e( 68 - 69) = 34.06527 eV 2 --> A'' + e( 70 - 70) = 34.20405 eV 1 --> A' + e( 71 - 71) = 34.21502 eV 1 --> A' + e( 72 - 72) = 34.61256 eV 1 --> A' + e( 73 - 73) = 34.74494 eV 1 --> A' + e( 74 - 74) = 34.82020 eV 1 --> A'' + e( 75 - 75) = 36.24143 eV 1 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A' + e( 76 - 77) = 36.52368 eV 2 --> A'' + e( 78 - 78) = 36.77096 eV 1 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A' + e( 79 - 80) = 37.17173 eV 2 --> A'' + e( 81 - 81) = 37.35060 eV 1 --> A'' + e( 82 - 82) = 37.65780 eV 1 --> A' + e( 83 - 83) = 39.44554 eV 1 --> A' + e( 84 - 84) = 39.46702 eV 1 --> A'' + e( 85 - 85) = 39.84019 eV 1 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A' + e( 86 - 87) = 40.59975 eV 2 --> A'' + e( 88 - 89) = 41.55008 eV 2 --> A' + e( 88 - 89) = 41.55008 eV 2 --> A'' + e( 90 - 90) = 42.05521 eV 1 --> A'' + e( 91 - 91) = 43.91389 eV 1 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A' + e( 92 - 93) = 44.27285 eV 2 --> A'' + e( 94 - 95) = 44.64420 eV 2 --> A' + e( 94 - 95) = 44.64420 eV 2 --> A'' + e( 96 - 96) = 45.25832 eV 1 --> A' + e( 97 - 97) = 49.32507 eV 1 --> A'' + e( 98 - 99) = 49.92749 eV 2 --> A' + e( 98 - 99) = 49.92749 eV 2 --> A'' + e(100 -100) = 50.80522 eV 1 --> A' + e(101 -102) = 50.91980 eV 2 --> A' + e(101 -102) = 50.91980 eV 2 --> A'' + e(103 -103) = 51.17237 eV 1 --> A'' + e(104 -104) = 51.30133 eV 1 --> A'' + e(105 -105) = 53.33110 eV 1 --> A' + e(106 -106) = 54.09384 eV 1 --> A'' + e(107 -108) = 54.37672 eV 2 --> A' + e(107 -108) = 54.37672 eV 2 --> A'' + e(109 -109) = 54.47774 eV 1 --> A' + e(110 -111) = 55.02686 eV 2 --> A' + e(110 -111) = 55.02686 eV 2 --> A'' + e(112 -112) = 55.19948 eV 1 --> A' + e(113 -113) = 55.22139 eV 1 --> A' + e(114 -114) = 55.25536 eV 1 --> A'' + e(115 -115) = 56.39304 eV 1 --> A'' + e(116 -116) = 56.74523 eV 1 --> A' + e(117 -117) = 57.04583 eV 1 --> A'' + e(118 -118) = 57.16259 eV 1 --> A' + e(119 -120) = 57.21510 eV 2 --> A' + e(119 -120) = 57.21510 eV 2 --> A'' + e(121 -121) = 57.42094 eV 1 --> A' + e(122 -123) = 57.71670 eV 2 --> A' + e(122 -123) = 57.71670 eV 2 --> A'' + e(124 -124) = 57.76637 eV 1 --> A' + e(125 -125) = 57.94933 eV 1 --> A' + e(126 -127) = 58.42583 eV 2 --> A' + e(126 -127) = 58.42583 eV 2 --> A'' + e(128 -128) = 58.45348 eV 1 --> A' + e(129 -129) = 58.69354 eV 1 --> A' + e(130 -131) = 60.96604 eV 2 --> A' + e(130 -131) = 60.96604 eV 2 --> A'' + e(132 -132) = 61.27081 eV 1 --> A' + e(133 -133) = 62.65990 eV 1 --> A'' + e(134 -134) = 63.12946 eV 1 --> A' + e(135 -136) = 63.39138 eV 2 --> A' + e(135 -136) = 63.39138 eV 2 --> A'' + e(137 -137) = 64.06253 eV 1 --> A'' + e(138 -139) = 64.39857 eV 2 --> A' + e(138 -139) = 64.39857 eV 2 --> A'' + e(140 -141) = 64.52470 eV 2 --> A' + e(140 -141) = 64.52470 eV 2 --> A'' + e(142 -143) = 65.20049 eV 2 --> A' + e(142 -143) = 65.20049 eV 2 --> A'' + e(144 -144) = 65.24736 eV 1 --> A'' + e(145 -146) = 66.74898 eV 2 --> A' + e(145 -146) = 66.74898 eV 2 --> A'' + e(147 -147) = 67.47728 eV 1 --> A' + e(148 -149) = 67.47911 eV 2 --> A' + e(148 -149) = 67.47911 eV 2 --> A'' + e(150 -150) = 68.79026 eV 1 --> A' + e(151 -151) = 69.46380 eV 1 --> A' + e(152 -153) = 70.01588 eV 2 --> A' + e(152 -153) = 70.01588 eV 2 --> A'' + e(154 -155) = 72.06769 eV 2 --> A' + e(154 -155) = 72.06769 eV 2 --> A'' + e(156 -156) = 72.25744 eV 1 --> A'' + e(157 -157) = 72.37541 eV 1 --> A' + e(158 -159) = 72.59781 eV 2 --> A' + e(158 -159) = 72.59781 eV 2 --> A'' + e(160 -160) = 72.73555 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.29167, 0.16667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -6.30464 eV 2 --> 2 A' + e( 3 - 3) = -3.36389 eV 1 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A' + e( 4 - 5) = -2.66996 eV 2 --> A'' + e( 6 - 7) = -1.40238 eV 2 --> A' + e( 6 - 7) = -1.40238 eV 2 --> A'' + e( 8 - 8) = -0.92807 eV 1 --> A' + e( 9 - 9) = 1.63848 eV 1 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A' + e( 10 - 11) = 2.08668 eV 2 --> A'' + e( 12 - 13) = 3.27438 eV 2 --> A' + e( 12 - 13) = 3.27438 eV 2 --> A'' + e( 14 - 14) = 3.91770 eV 1 --> A' + e( 15 - 15) = 5.59911 eV 1 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A' + e( 16 - 17) = 6.07036 eV 2 --> A'' + e( 18 - 18) = 6.83241 eV 1 --> A' + e( 19 - 19) = 6.83610 eV 1 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A' + e( 20 - 21) = 7.01430 eV 2 --> A'' + e( 22 - 22) = 7.72878 eV 1 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A' + e( 23 - 24) = 8.21725 eV 2 --> A'' + e( 25 - 26) = 8.38877 eV 2 --> A' + e( 25 - 26) = 8.38877 eV 2 --> A'' + e( 27 - 27) = 8.54097 eV 1 --> A'' + e( 28 - 28) = 8.63618 eV 1 --> A'' + e( 29 - 29) = 10.73373 eV 1 --> A' + e( 30 - 30) = 11.01279 eV 1 --> A'' + e( 31 - 31) = 11.70137 eV 1 --> A' + e( 32 - 32) = 11.98058 eV 1 --> A'' + e( 33 - 33) = 19.40673 eV 1 --> A' + e( 34 - 34) = 19.63367 eV 1 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A' + e( 35 - 36) = 19.91043 eV 2 --> A'' + e( 37 - 38) = 20.03097 eV 2 --> A' + e( 37 - 38) = 20.03097 eV 2 --> A'' + e( 39 - 39) = 20.53183 eV 1 --> A' + e( 40 - 40) = 20.90691 eV 1 --> A'' + e( 41 - 41) = 21.79148 eV 1 --> A' + e( 42 - 42) = 21.83602 eV 1 --> A' + e( 43 - 43) = 21.99632 eV 1 --> A' + e( 44 - 44) = 22.04257 eV 1 --> A'' + e( 45 - 45) = 24.22555 eV 1 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A' + e( 46 - 47) = 24.43189 eV 2 --> A'' + e( 48 - 49) = 25.17183 eV 2 --> A' + e( 48 - 49) = 25.17183 eV 2 --> A'' + e( 50 - 51) = 25.42197 eV 2 --> A' + e( 50 - 51) = 25.42197 eV 2 --> A'' + e( 52 - 53) = 25.78990 eV 2 --> A' + e( 52 - 53) = 25.78990 eV 2 --> A'' + e( 54 - 54) = 25.88751 eV 1 --> A' + e( 55 - 55) = 25.92805 eV 1 --> A'' + e( 56 - 56) = 26.12195 eV 1 --> A' + e( 57 - 57) = 26.35173 eV 1 --> A'' + e( 58 - 59) = 27.13211 eV 2 --> A' + e( 58 - 59) = 27.13211 eV 2 --> A'' + e( 60 - 60) = 27.33523 eV 1 --> A' + e( 61 - 61) = 27.61102 eV 1 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A' + e( 62 - 63) = 27.63474 eV 2 --> A'' + e( 64 - 64) = 27.77606 eV 1 --> A' + e( 65 - 65) = 32.40939 eV 1 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A' + e( 66 - 67) = 32.90321 eV 2 --> A'' + e( 68 - 69) = 34.07713 eV 2 --> A' + e( 68 - 69) = 34.07713 eV 2 --> A'' + e( 70 - 70) = 34.22508 eV 1 --> A' + e( 71 - 71) = 34.23798 eV 1 --> A' + e( 72 - 72) = 34.64528 eV 1 --> A' + e( 73 - 73) = 34.68000 eV 1 --> A' + e( 74 - 74) = 34.71223 eV 1 --> A'' + e( 75 - 75) = 36.15082 eV 1 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A' + e( 76 - 77) = 36.45613 eV 2 --> A'' + e( 78 - 78) = 36.79974 eV 1 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A' + e( 79 - 80) = 37.16129 eV 2 --> A'' + e( 81 - 81) = 37.51823 eV 1 --> A'' + e( 82 - 82) = 37.71659 eV 1 --> A' + e( 83 - 83) = 39.28067 eV 1 --> A'' + e( 84 - 84) = 39.56070 eV 1 --> A' + e( 85 - 85) = 40.06269 eV 1 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A' + e( 86 - 87) = 40.58852 eV 2 --> A'' + e( 88 - 89) = 41.53092 eV 2 --> A' + e( 88 - 89) = 41.53092 eV 2 --> A'' + e( 90 - 90) = 42.09671 eV 1 --> A'' + e( 91 - 91) = 43.87103 eV 1 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A' + e( 92 - 93) = 44.31977 eV 2 --> A'' + e( 94 - 95) = 44.65494 eV 2 --> A' + e( 94 - 95) = 44.65494 eV 2 --> A'' + e( 96 - 96) = 45.36317 eV 1 --> A' + e( 97 - 97) = 49.36934 eV 1 --> A'' + e( 98 - 99) = 50.01836 eV 2 --> A' + e( 98 - 99) = 50.01836 eV 2 --> A'' + e(100 -100) = 50.58466 eV 1 --> A' + e(101 -102) = 51.10727 eV 2 --> A' + e(101 -102) = 51.10727 eV 2 --> A'' + e(103 -103) = 51.17725 eV 1 --> A'' + e(104 -104) = 51.35697 eV 1 --> A'' + e(105 -105) = 53.34044 eV 1 --> A' + e(106 -107) = 54.24249 eV 2 --> A' + e(106 -107) = 54.24249 eV 2 --> A'' + e(108 -108) = 54.27793 eV 1 --> A'' + e(109 -109) = 54.41260 eV 1 --> A' + e(110 -111) = 55.00440 eV 2 --> A' + e(110 -111) = 55.00440 eV 2 --> A'' + e(112 -112) = 55.11949 eV 1 --> A' + e(113 -113) = 55.14974 eV 1 --> A'' + e(114 -114) = 55.16121 eV 1 --> A' + e(115 -115) = 56.05659 eV 1 --> A'' + e(116 -116) = 56.76709 eV 1 --> A' + e(117 -118) = 57.09253 eV 2 --> A' + e(117 -118) = 57.09253 eV 2 --> A'' + e(119 -119) = 57.12809 eV 1 --> A'' + e(120 -120) = 57.16220 eV 1 --> A' + e(121 -121) = 57.46680 eV 1 --> A' + e(122 -123) = 57.70749 eV 2 --> A' + e(122 -123) = 57.70749 eV 2 --> A'' + e(124 -124) = 57.78241 eV 1 --> A' + e(125 -125) = 57.96129 eV 1 --> A' + e(126 -127) = 58.38128 eV 2 --> A' + e(126 -127) = 58.38128 eV 2 --> A'' + e(128 -128) = 58.55126 eV 1 --> A' + e(129 -129) = 58.87461 eV 1 --> A' + e(130 -130) = 60.89009 eV 1 --> A' + e(131 -132) = 61.07846 eV 2 --> A' + e(131 -132) = 61.07846 eV 2 --> A'' + e(133 -133) = 62.91045 eV 1 --> A' + e(134 -134) = 62.99188 eV 1 --> A'' + e(135 -136) = 63.31634 eV 2 --> A' + e(135 -136) = 63.31634 eV 2 --> A'' + e(137 -137) = 64.02907 eV 1 --> A'' + e(138 -139) = 64.31169 eV 2 --> A' + e(138 -139) = 64.31169 eV 2 --> A'' + e(140 -141) = 64.55513 eV 2 --> A' + e(140 -141) = 64.55513 eV 2 --> A'' + e(142 -143) = 65.29393 eV 2 --> A' + e(142 -143) = 65.29393 eV 2 --> A'' + e(144 -144) = 65.33248 eV 1 --> A'' + e(145 -146) = 66.92514 eV 2 --> A' + e(145 -146) = 66.92514 eV 2 --> A'' + e(147 -147) = 67.55666 eV 1 --> A' + e(148 -149) = 67.64945 eV 2 --> A' + e(148 -149) = 67.64945 eV 2 --> A'' + e(150 -150) = 69.01771 eV 1 --> A' + e(151 -151) = 69.41179 eV 1 --> A' + e(152 -153) = 69.84408 eV 2 --> A' + e(152 -153) = 69.84408 eV 2 --> A'' + e(154 -155) = 72.07372 eV 2 --> A' + e(154 -155) = 72.07372 eV 2 --> A'' + e(156 -156) = 72.15775 eV 1 --> A'' + e(157 -157) = 72.30852 eV 1 --> A' + e(158 -159) = 72.48647 eV 2 --> A' + e(158 -159) = 72.48647 eV 2 --> A'' + e(160 -160) = 72.69865 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29583, 0.29583, 0.15833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.28483 eV 1 --> A' + e( 2 - 2) = -6.28473 eV 1 --> A' + e( 3 - 3) = -3.48684 eV 1 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A' + e( 4 - 5) = -2.72021 eV 2 --> A'' + e( 6 - 7) = -1.33035 eV 2 --> A' + e( 6 - 7) = -1.33035 eV 2 --> A'' + e( 8 - 8) = -0.84533 eV 1 --> A' + e( 9 - 9) = 1.59204 eV 1 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A' + e( 10 - 11) = 2.04978 eV 2 --> A'' + e( 12 - 13) = 3.35222 eV 2 --> A' + e( 12 - 13) = 3.35222 eV 2 --> A'' + e( 14 - 14) = 4.06244 eV 1 --> A' + e( 15 - 15) = 5.50047 eV 1 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A' + e( 16 - 17) = 6.01278 eV 2 --> A'' + e( 18 - 18) = 6.84118 eV 1 --> A' + e( 19 - 19) = 6.84604 eV 1 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A' + e( 20 - 21) = 7.01706 eV 2 --> A'' + e( 22 - 22) = 7.83849 eV 1 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A' + e( 23 - 24) = 8.16117 eV 2 --> A'' + e( 25 - 26) = 8.38369 eV 2 --> A' + e( 25 - 26) = 8.38369 eV 2 --> A'' + e( 27 - 27) = 8.55397 eV 1 --> A'' + e( 28 - 28) = 8.65935 eV 1 --> A'' + e( 29 - 29) = 10.60439 eV 1 --> A' + e( 30 - 30) = 10.93856 eV 1 --> A'' + e( 31 - 31) = 11.65937 eV 1 --> A' + e( 32 - 32) = 11.99359 eV 1 --> A'' + e( 33 - 33) = 19.39163 eV 1 --> A' + e( 34 - 34) = 19.64940 eV 1 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A' + e( 35 - 36) = 19.99148 eV 2 --> A'' + e( 37 - 38) = 20.12965 eV 2 --> A' + e( 37 - 38) = 20.12965 eV 2 --> A'' + e( 39 - 39) = 20.45298 eV 1 --> A' + e( 40 - 40) = 20.90450 eV 1 --> A'' + e( 41 - 41) = 21.84595 eV 1 --> A' + e( 42 - 42) = 21.88391 eV 1 --> A' + e( 43 - 43) = 22.08176 eV 1 --> A' + e( 44 - 44) = 22.14686 eV 1 --> A'' + e( 45 - 45) = 24.18798 eV 1 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A' + e( 46 - 47) = 24.37999 eV 2 --> A'' + e( 48 - 49) = 25.14377 eV 2 --> A' + e( 48 - 49) = 25.14377 eV 2 --> A'' + e( 50 - 51) = 25.33984 eV 2 --> A' + e( 50 - 51) = 25.33984 eV 2 --> A'' + e( 52 - 53) = 25.78130 eV 2 --> A' + e( 52 - 53) = 25.78130 eV 2 --> A'' + e( 54 - 54) = 25.88367 eV 1 --> A'' + e( 55 - 55) = 25.99941 eV 1 --> A' + e( 56 - 56) = 26.05374 eV 1 --> A' + e( 57 - 57) = 26.34719 eV 1 --> A'' + e( 58 - 59) = 27.17300 eV 2 --> A' + e( 58 - 59) = 27.17300 eV 2 --> A'' + e( 60 - 60) = 27.39171 eV 1 --> A' + e( 61 - 61) = 27.51741 eV 1 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A' + e( 62 - 63) = 27.71861 eV 2 --> A'' + e( 64 - 64) = 27.73232 eV 1 --> A' + e( 65 - 65) = 32.26116 eV 1 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A' + e( 66 - 67) = 32.79705 eV 2 --> A'' + e( 68 - 69) = 34.08511 eV 2 --> A' + e( 68 - 69) = 34.08511 eV 2 --> A'' + e( 70 - 70) = 34.24726 eV 1 --> A' + e( 71 - 71) = 34.25939 eV 1 --> A' + e( 72 - 72) = 34.55884 eV 1 --> A' + e( 73 - 73) = 34.60834 eV 1 --> A'' + e( 74 - 74) = 34.74055 eV 1 --> A' + e( 75 - 75) = 36.06097 eV 1 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A' + e( 76 - 77) = 36.38733 eV 2 --> A'' + e( 78 - 78) = 36.82143 eV 1 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A' + e( 79 - 80) = 37.14609 eV 2 --> A'' + e( 81 - 81) = 37.68815 eV 1 --> A'' + e( 82 - 82) = 37.77285 eV 1 --> A' + e( 83 - 83) = 39.09543 eV 1 --> A'' + e( 84 - 84) = 39.68394 eV 1 --> A' + e( 85 - 85) = 40.30150 eV 1 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A' + e( 86 - 87) = 40.58506 eV 2 --> A'' + e( 88 - 89) = 41.49275 eV 2 --> A' + e( 88 - 89) = 41.49275 eV 2 --> A'' + e( 90 - 90) = 42.12388 eV 1 --> A'' + e( 91 - 91) = 43.83077 eV 1 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A' + e( 92 - 93) = 44.38604 eV 2 --> A'' + e( 94 - 95) = 44.66531 eV 2 --> A' + e( 94 - 95) = 44.66531 eV 2 --> A'' + e( 96 - 96) = 45.47002 eV 1 --> A' + e( 97 - 97) = 49.43241 eV 1 --> A'' + e( 98 - 99) = 50.11765 eV 2 --> A' + e( 98 - 99) = 50.11765 eV 2 --> A'' + e(100 -100) = 50.36250 eV 1 --> A' + e(101 -101) = 51.05667 eV 1 --> A'' + e(102 -103) = 51.30071 eV 2 --> A' + e(102 -103) = 51.30071 eV 2 --> A'' + e(104 -104) = 51.54337 eV 1 --> A'' + e(105 -105) = 53.33908 eV 1 --> A' + e(106 -107) = 54.09937 eV 2 --> A' + e(106 -107) = 54.09937 eV 2 --> A'' + e(108 -108) = 54.34977 eV 1 --> A' + e(109 -109) = 54.46485 eV 1 --> A'' + e(110 -111) = 54.98059 eV 2 --> A' + e(110 -111) = 54.98059 eV 2 --> A'' + e(112 -112) = 55.02047 eV 1 --> A' + e(113 -113) = 55.04439 eV 1 --> A'' + e(114 -114) = 55.10886 eV 1 --> A' + e(115 -115) = 55.72265 eV 1 --> A'' + e(116 -116) = 56.77893 eV 1 --> A' + e(117 -118) = 56.96571 eV 2 --> A' + e(117 -118) = 56.96571 eV 2 --> A'' + e(119 -119) = 57.15400 eV 1 --> A' + e(120 -120) = 57.20704 eV 1 --> A'' + e(121 -121) = 57.51100 eV 1 --> A' + e(122 -123) = 57.69864 eV 2 --> A' + e(122 -123) = 57.69864 eV 2 --> A'' + e(124 -124) = 57.80102 eV 1 --> A' + e(125 -125) = 57.97044 eV 1 --> A' + e(126 -127) = 58.34468 eV 2 --> A' + e(126 -127) = 58.34468 eV 2 --> A'' + e(128 -128) = 58.66070 eV 1 --> A' + e(129 -129) = 59.07657 eV 1 --> A' + e(130 -130) = 60.51087 eV 1 --> A' + e(131 -132) = 61.17273 eV 2 --> A' + e(131 -132) = 61.17273 eV 2 --> A'' + e(133 -133) = 62.70393 eV 1 --> A' + e(134 -135) = 63.25274 eV 2 --> A' + e(134 -135) = 63.25274 eV 2 --> A'' + e(136 -136) = 63.30141 eV 1 --> A'' + e(137 -137) = 64.01825 eV 1 --> A'' + e(138 -139) = 64.21604 eV 2 --> A' + e(138 -139) = 64.21604 eV 2 --> A'' + e(140 -141) = 64.60911 eV 2 --> A' + e(140 -141) = 64.60911 eV 2 --> A'' + e(142 -143) = 65.39135 eV 2 --> A' + e(142 -143) = 65.39135 eV 2 --> A'' + e(144 -144) = 65.42012 eV 1 --> A'' + e(145 -146) = 67.08902 eV 2 --> A' + e(145 -146) = 67.08902 eV 2 --> A'' + e(147 -147) = 67.55935 eV 1 --> A' + e(148 -149) = 67.82018 eV 2 --> A' + e(148 -149) = 67.82018 eV 2 --> A'' + e(150 -150) = 69.19899 eV 1 --> A' + e(151 -151) = 69.43369 eV 1 --> A' + e(152 -153) = 69.67765 eV 2 --> A' + e(152 -153) = 69.67765 eV 2 --> A'' + e(154 -154) = 72.04791 eV 1 --> A'' + e(155 -156) = 72.06338 eV 2 --> A' + e(155 -156) = 72.06338 eV 2 --> A'' + e(157 -157) = 72.23794 eV 1 --> A' + e(158 -159) = 72.37650 eV 2 --> A' + e(158 -159) = 72.37650 eV 2 --> A'' + e(160 -160) = 72.65488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.15000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.26314 eV 1 --> A' + e( 2 - 2) = -6.26299 eV 1 --> A' + e( 3 - 3) = -3.60861 eV 1 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A' + e( 4 - 5) = -2.76882 eV 2 --> A'' + e( 6 - 7) = -1.25793 eV 2 --> A' + e( 6 - 7) = -1.25793 eV 2 --> A'' + e( 8 - 8) = -0.77478 eV 1 --> A' + e( 9 - 9) = 1.56020 eV 1 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A' + e( 10 - 11) = 2.01587 eV 2 --> A'' + e( 12 - 13) = 3.43138 eV 2 --> A' + e( 12 - 13) = 3.43138 eV 2 --> A'' + e( 14 - 14) = 4.20891 eV 1 --> A' + e( 15 - 15) = 5.40314 eV 1 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A' + e( 16 - 17) = 5.95592 eV 2 --> A'' + e( 18 - 18) = 6.85061 eV 1 --> A' + e( 19 - 19) = 6.85684 eV 1 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A' + e( 20 - 21) = 7.00972 eV 2 --> A'' + e( 22 - 22) = 7.94833 eV 1 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A' + e( 23 - 24) = 8.10215 eV 2 --> A'' + e( 25 - 26) = 8.38501 eV 2 --> A' + e( 25 - 26) = 8.38501 eV 2 --> A'' + e( 27 - 27) = 8.56860 eV 1 --> A'' + e( 28 - 28) = 8.68428 eV 1 --> A'' + e( 29 - 29) = 10.46969 eV 1 --> A' + e( 30 - 30) = 10.86302 eV 1 --> A'' + e( 31 - 31) = 11.61093 eV 1 --> A' + e( 32 - 32) = 12.00283 eV 1 --> A'' + e( 33 - 33) = 19.37538 eV 1 --> A' + e( 34 - 34) = 19.66617 eV 1 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A' + e( 35 - 36) = 20.07846 eV 2 --> A'' + e( 37 - 38) = 20.23635 eV 2 --> A' + e( 37 - 38) = 20.23635 eV 2 --> A'' + e( 39 - 39) = 20.37318 eV 1 --> A' + e( 40 - 40) = 20.90720 eV 1 --> A'' + e( 41 - 41) = 21.88347 eV 1 --> A' + e( 42 - 42) = 21.95065 eV 1 --> A' + e( 43 - 43) = 22.17385 eV 1 --> A' + e( 44 - 44) = 22.25463 eV 1 --> A'' + e( 45 - 45) = 24.15668 eV 1 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A' + e( 46 - 47) = 24.32461 eV 2 --> A'' + e( 48 - 49) = 25.09819 eV 2 --> A' + e( 48 - 49) = 25.09819 eV 2 --> A'' + e( 50 - 51) = 25.26569 eV 2 --> A' + e( 50 - 51) = 25.26569 eV 2 --> A'' + e( 52 - 53) = 25.79090 eV 2 --> A' + e( 52 - 53) = 25.79090 eV 2 --> A'' + e( 54 - 54) = 25.83710 eV 1 --> A'' + e( 55 - 55) = 25.98499 eV 1 --> A' + e( 56 - 56) = 26.11202 eV 1 --> A' + e( 57 - 57) = 26.33975 eV 1 --> A'' + e( 58 - 59) = 27.21175 eV 2 --> A' + e( 58 - 59) = 27.21175 eV 2 --> A'' + e( 60 - 60) = 27.41450 eV 1 --> A' + e( 61 - 61) = 27.44827 eV 1 --> A' + e( 62 - 62) = 27.68716 eV 1 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A' + e( 63 - 64) = 27.79852 eV 2 --> A'' + e( 65 - 65) = 32.11173 eV 1 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A' + e( 66 - 67) = 32.69219 eV 2 --> A'' + e( 68 - 69) = 34.09011 eV 2 --> A' + e( 68 - 69) = 34.09011 eV 2 --> A'' + e( 70 - 70) = 34.27030 eV 1 --> A' + e( 71 - 71) = 34.27346 eV 1 --> A' + e( 72 - 72) = 34.49147 eV 1 --> A' + e( 73 - 73) = 34.50864 eV 1 --> A'' + e( 74 - 74) = 34.79404 eV 1 --> A' + e( 75 - 75) = 35.97321 eV 1 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A' + e( 76 - 77) = 36.31833 eV 2 --> A'' + e( 78 - 78) = 36.83786 eV 1 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A' + e( 79 - 80) = 37.12572 eV 2 --> A'' + e( 81 - 81) = 37.82658 eV 1 --> A' + e( 82 - 82) = 37.86029 eV 1 --> A'' + e( 83 - 83) = 38.91188 eV 1 --> A'' + e( 84 - 84) = 39.81497 eV 1 --> A' + e( 85 - 85) = 40.55449 eV 1 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A' + e( 86 - 87) = 40.59009 eV 2 --> A'' + e( 88 - 89) = 41.43736 eV 2 --> A' + e( 88 - 89) = 41.43736 eV 2 --> A'' + e( 90 - 90) = 42.13730 eV 1 --> A'' + e( 91 - 91) = 43.79288 eV 1 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A' + e( 92 - 93) = 44.47084 eV 2 --> A'' + e( 94 - 95) = 44.67639 eV 2 --> A' + e( 94 - 95) = 44.67639 eV 2 --> A'' + e( 96 - 96) = 45.57852 eV 1 --> A' + e( 97 - 97) = 49.51350 eV 1 --> A'' + e( 98 - 98) = 50.13930 eV 1 --> A' + e( 99 -100) = 50.22303 eV 2 --> A' + e( 99 -100) = 50.22303 eV 2 --> A'' + e(101 -101) = 50.93962 eV 1 --> A'' + e(102 -103) = 51.49951 eV 2 --> A' + e(102 -103) = 51.49951 eV 2 --> A'' + e(104 -104) = 51.73065 eV 1 --> A'' + e(105 -105) = 53.32912 eV 1 --> A' + e(106 -107) = 53.95004 eV 2 --> A' + e(106 -107) = 53.95004 eV 2 --> A'' + e(108 -108) = 54.28987 eV 1 --> A' + e(109 -109) = 54.65455 eV 1 --> A'' + e(110 -110) = 54.92456 eV 1 --> A' + e(111 -111) = 54.93943 eV 1 --> A'' + e(112 -113) = 54.95688 eV 2 --> A' + e(112 -113) = 54.95688 eV 2 --> A'' + e(114 -114) = 55.04169 eV 1 --> A' + e(115 -115) = 55.39149 eV 1 --> A'' + e(116 -116) = 56.77942 eV 1 --> A' + e(117 -118) = 56.83731 eV 2 --> A' + e(117 -118) = 56.83731 eV 2 --> A'' + e(119 -119) = 57.13834 eV 1 --> A' + e(120 -120) = 57.28237 eV 1 --> A'' + e(121 -121) = 57.55603 eV 1 --> A' + e(122 -123) = 57.69308 eV 2 --> A' + e(122 -123) = 57.69308 eV 2 --> A'' + e(124 -124) = 57.82174 eV 1 --> A' + e(125 -125) = 57.97728 eV 1 --> A' + e(126 -127) = 58.31423 eV 2 --> A' + e(126 -127) = 58.31423 eV 2 --> A'' + e(128 -128) = 58.78095 eV 1 --> A' + e(129 -129) = 59.29663 eV 1 --> A' + e(130 -130) = 60.13430 eV 1 --> A' + e(131 -132) = 61.25062 eV 2 --> A' + e(131 -132) = 61.25062 eV 2 --> A'' + e(133 -133) = 62.50908 eV 1 --> A' + e(134 -135) = 63.20077 eV 2 --> A' + e(134 -135) = 63.20077 eV 2 --> A'' + e(136 -136) = 63.54873 eV 1 --> A'' + e(137 -137) = 64.06953 eV 1 --> A'' + e(138 -139) = 64.12210 eV 2 --> A' + e(138 -139) = 64.12210 eV 2 --> A'' + e(140 -141) = 64.67978 eV 2 --> A' + e(140 -141) = 64.67978 eV 2 --> A'' + e(142 -143) = 65.49292 eV 2 --> A' + e(142 -143) = 65.49292 eV 2 --> A'' + e(144 -144) = 65.51042 eV 1 --> A'' + e(145 -146) = 67.23700 eV 2 --> A' + e(145 -146) = 67.23700 eV 2 --> A'' + e(147 -147) = 67.49747 eV 1 --> A' + e(148 -149) = 67.99075 eV 2 --> A' + e(148 -149) = 67.99075 eV 2 --> A'' + e(150 -150) = 69.32416 eV 1 --> A' + e(151 -151) = 69.51857 eV 1 --> A' + e(152 -153) = 69.52080 eV 2 --> A' + e(152 -153) = 69.52080 eV 2 --> A'' + e(154 -154) = 71.92743 eV 1 --> A'' + e(155 -156) = 72.03172 eV 2 --> A' + e(155 -156) = 72.03172 eV 2 --> A'' + e(157 -157) = 72.16413 eV 1 --> A' + e(158 -159) = 72.27560 eV 2 --> A' + e(158 -159) = 72.27560 eV 2 --> A'' + e(160 -160) = 72.60417 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30417, 0.30417, 0.14167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.23956 eV 1 --> A' + e( 2 - 2) = -6.23939 eV 1 --> A' + e( 3 - 3) = -3.72902 eV 1 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A' + e( 4 - 5) = -2.81603 eV 2 --> A'' + e( 6 - 7) = -1.18560 eV 2 --> A' + e( 6 - 7) = -1.18560 eV 2 --> A'' + e( 8 - 8) = -0.71817 eV 1 --> A' + e( 9 - 9) = 1.54464 eV 1 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A' + e( 10 - 11) = 1.98437 eV 2 --> A'' + e( 12 - 13) = 3.51174 eV 2 --> A' + e( 12 - 13) = 3.51174 eV 2 --> A'' + e( 14 - 14) = 4.35560 eV 1 --> A' + e( 15 - 15) = 5.30721 eV 1 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A' + e( 16 - 17) = 5.89852 eV 2 --> A'' + e( 18 - 18) = 6.86064 eV 1 --> A' + e( 19 - 19) = 6.86865 eV 1 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A' + e( 20 - 21) = 6.99205 eV 2 --> A'' + e( 22 - 23) = 8.03952 eV 2 --> A' + e( 22 - 23) = 8.03952 eV 2 --> A'' + e( 24 - 24) = 8.05781 eV 1 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A' + e( 25 - 26) = 8.39297 eV 2 --> A'' + e( 27 - 27) = 8.58483 eV 1 --> A'' + e( 28 - 28) = 8.71240 eV 1 --> A'' + e( 29 - 29) = 10.33025 eV 1 --> A' + e( 30 - 30) = 10.78608 eV 1 --> A'' + e( 31 - 31) = 11.55337 eV 1 --> A' + e( 32 - 32) = 12.00839 eV 1 --> A'' + e( 33 - 33) = 19.35784 eV 1 --> A' + e( 34 - 34) = 19.68401 eV 1 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A' + e( 35 - 36) = 20.17047 eV 2 --> A'' + e( 37 - 37) = 20.29225 eV 1 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A' + e( 38 - 39) = 20.35002 eV 2 --> A'' + e( 40 - 40) = 20.91623 eV 1 --> A'' + e( 41 - 41) = 21.91384 eV 1 --> A' + e( 42 - 42) = 22.02685 eV 1 --> A' + e( 43 - 43) = 22.26998 eV 1 --> A' + e( 44 - 44) = 22.36568 eV 1 --> A'' + e( 45 - 45) = 24.13030 eV 1 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A' + e( 46 - 47) = 24.26474 eV 2 --> A'' + e( 48 - 49) = 25.03663 eV 2 --> A' + e( 48 - 49) = 25.03663 eV 2 --> A'' + e( 50 - 51) = 25.19908 eV 2 --> A' + e( 50 - 51) = 25.19908 eV 2 --> A'' + e( 52 - 52) = 25.78818 eV 1 --> A'' + e( 53 - 54) = 25.81467 eV 2 --> A' + e( 53 - 54) = 25.81467 eV 2 --> A'' + e( 55 - 55) = 25.91507 eV 1 --> A' + e( 56 - 56) = 26.22495 eV 1 --> A' + e( 57 - 57) = 26.32932 eV 1 --> A'' + e( 58 - 59) = 27.24637 eV 2 --> A' + e( 58 - 59) = 27.24637 eV 2 --> A'' + e( 60 - 60) = 27.30248 eV 1 --> A' + e( 61 - 61) = 27.50498 eV 1 --> A' + e( 62 - 62) = 27.64102 eV 1 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A' + e( 63 - 64) = 27.86872 eV 2 --> A'' + e( 65 - 65) = 31.96146 eV 1 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A' + e( 66 - 67) = 32.58655 eV 2 --> A'' + e( 68 - 69) = 34.09087 eV 2 --> A' + e( 68 - 69) = 34.09087 eV 2 --> A'' + e( 70 - 70) = 34.26822 eV 1 --> A' + e( 71 - 71) = 34.29463 eV 1 --> A' + e( 72 - 72) = 34.41332 eV 1 --> A'' + e( 73 - 73) = 34.45476 eV 1 --> A' + e( 74 - 74) = 34.83953 eV 1 --> A' + e( 75 - 75) = 35.88550 eV 1 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A' + e( 76 - 77) = 36.24786 eV 2 --> A'' + e( 78 - 78) = 36.85064 eV 1 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A' + e( 79 - 80) = 37.10237 eV 2 --> A'' + e( 81 - 81) = 37.87776 eV 1 --> A' + e( 82 - 82) = 38.03453 eV 1 --> A'' + e( 83 - 83) = 38.73054 eV 1 --> A'' + e( 84 - 84) = 39.95341 eV 1 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A' + e( 85 - 86) = 40.60268 eV 2 --> A'' + e( 87 - 87) = 40.82038 eV 1 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A' + e( 88 - 89) = 41.36631 eV 2 --> A'' + e( 90 - 90) = 42.13820 eV 1 --> A'' + e( 91 - 91) = 43.75618 eV 1 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A' + e( 92 - 93) = 44.57207 eV 2 --> A'' + e( 94 - 95) = 44.68791 eV 2 --> A' + e( 94 - 95) = 44.68791 eV 2 --> A'' + e( 96 - 96) = 45.68828 eV 1 --> A' + e( 97 - 97) = 49.61207 eV 1 --> A'' + e( 98 - 98) = 49.91572 eV 1 --> A' + e( 99 -100) = 50.33163 eV 2 --> A' + e( 99 -100) = 50.33163 eV 2 --> A'' + e(101 -101) = 50.82602 eV 1 --> A'' + e(102 -103) = 51.70069 eV 2 --> A' + e(102 -103) = 51.70069 eV 2 --> A'' + e(104 -104) = 51.91793 eV 1 --> A'' + e(105 -105) = 53.31089 eV 1 --> A' + e(106 -107) = 53.79703 eV 2 --> A' + e(106 -107) = 53.79703 eV 2 --> A'' + e(108 -108) = 54.23277 eV 1 --> A' + e(109 -109) = 54.83306 eV 1 --> A' + e(110 -110) = 54.83474 eV 1 --> A'' + e(111 -111) = 54.84703 eV 1 --> A'' + e(112 -113) = 54.93291 eV 2 --> A' + e(112 -113) = 54.93291 eV 2 --> A'' + e(114 -114) = 54.95920 eV 1 --> A' + e(115 -115) = 55.06405 eV 1 --> A'' + e(116 -117) = 56.70724 eV 2 --> A' + e(116 -117) = 56.70724 eV 2 --> A'' + e(118 -118) = 56.76752 eV 1 --> A' + e(119 -119) = 57.11622 eV 1 --> A' + e(120 -120) = 57.35682 eV 1 --> A'' + e(121 -121) = 57.60034 eV 1 --> A' + e(122 -123) = 57.68851 eV 2 --> A' + e(122 -123) = 57.68851 eV 2 --> A'' + e(124 -124) = 57.84395 eV 1 --> A' + e(125 -125) = 57.98262 eV 1 --> A' + e(126 -127) = 58.28697 eV 2 --> A' + e(126 -127) = 58.28697 eV 2 --> A'' + e(128 -128) = 58.91109 eV 1 --> A' + e(129 -129) = 59.53184 eV 1 --> A' + e(130 -130) = 59.76120 eV 1 --> A' + e(131 -132) = 61.30925 eV 2 --> A' + e(131 -132) = 61.30925 eV 2 --> A'' + e(133 -133) = 62.32428 eV 1 --> A' + e(134 -135) = 63.15939 eV 2 --> A' + e(134 -135) = 63.15939 eV 2 --> A'' + e(136 -136) = 63.66890 eV 1 --> A'' + e(137 -138) = 64.03189 eV 2 --> A' + e(137 -138) = 64.03189 eV 2 --> A'' + e(139 -139) = 64.24753 eV 1 --> A'' + e(140 -141) = 64.76436 eV 2 --> A' + e(140 -141) = 64.76436 eV 2 --> A'' + e(142 -143) = 65.59794 eV 2 --> A' + e(142 -143) = 65.59794 eV 2 --> A'' + e(144 -144) = 65.60384 eV 1 --> A'' + e(145 -146) = 67.35744 eV 2 --> A' + e(145 -146) = 67.35744 eV 2 --> A'' + e(147 -147) = 67.39343 eV 1 --> A' + e(148 -149) = 68.16022 eV 2 --> A' + e(148 -149) = 68.16022 eV 2 --> A'' + e(150 -151) = 69.37768 eV 2 --> A' + e(150 -151) = 69.37768 eV 2 --> A'' + e(152 -152) = 69.38506 eV 1 --> A' + e(153 -153) = 69.64574 eV 1 --> A' + e(154 -154) = 71.79559 eV 1 --> A'' + e(155 -156) = 71.96843 eV 2 --> A' + e(155 -156) = 71.96843 eV 2 --> A'' + e(157 -157) = 72.08930 eV 1 --> A' + e(158 -159) = 72.19464 eV 2 --> A' + e(158 -159) = 72.19464 eV 2 --> A'' + e(160 -160) = 72.54758 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.30833, 0.13333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.21428 eV 1 --> A' + e( 2 - 2) = -6.21389 eV 1 --> A' + e( 3 - 3) = -3.84826 eV 1 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A' + e( 4 - 5) = -2.86169 eV 2 --> A'' + e( 6 - 7) = -1.11321 eV 2 --> A' + e( 6 - 7) = -1.11321 eV 2 --> A'' + e( 8 - 8) = -0.67688 eV 1 --> A' + e( 9 - 9) = 1.54659 eV 1 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A' + e( 10 - 11) = 1.95565 eV 2 --> A'' + e( 12 - 13) = 3.59320 eV 2 --> A' + e( 12 - 13) = 3.59320 eV 2 --> A'' + e( 14 - 14) = 4.50471 eV 1 --> A' + e( 15 - 15) = 5.21244 eV 1 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A' + e( 16 - 17) = 5.84148 eV 2 --> A'' + e( 18 - 18) = 6.87124 eV 1 --> A' + e( 19 - 19) = 6.88102 eV 1 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A' + e( 20 - 21) = 6.96299 eV 2 --> A'' + e( 22 - 23) = 7.97376 eV 2 --> A' + e( 22 - 23) = 7.97376 eV 2 --> A'' + e( 24 - 24) = 8.16668 eV 1 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A' + e( 25 - 26) = 8.40819 eV 2 --> A'' + e( 27 - 27) = 8.60215 eV 1 --> A'' + e( 28 - 28) = 8.74025 eV 1 --> A'' + e( 29 - 29) = 10.18601 eV 1 --> A' + e( 30 - 30) = 10.70836 eV 1 --> A'' + e( 31 - 31) = 11.48954 eV 1 --> A' + e( 32 - 32) = 12.01017 eV 1 --> A'' + e( 33 - 33) = 19.33906 eV 1 --> A' + e( 34 - 34) = 19.70283 eV 1 --> A' + e( 35 - 35) = 20.21057 eV 1 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A' + e( 36 - 37) = 20.26699 eV 2 --> A'' + e( 38 - 39) = 20.47039 eV 2 --> A' + e( 38 - 39) = 20.47039 eV 2 --> A'' + e( 40 - 40) = 20.92662 eV 1 --> A'' + e( 41 - 41) = 21.94066 eV 1 --> A' + e( 42 - 42) = 22.10649 eV 1 --> A' + e( 43 - 43) = 22.37408 eV 1 --> A' + e( 44 - 44) = 22.47990 eV 1 --> A'' + e( 45 - 45) = 24.10969 eV 1 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A' + e( 46 - 47) = 24.20007 eV 2 --> A'' + e( 48 - 49) = 24.96385 eV 2 --> A' + e( 48 - 49) = 24.96385 eV 2 --> A'' + e( 50 - 51) = 25.14155 eV 2 --> A' + e( 50 - 51) = 25.14155 eV 2 --> A'' + e( 52 - 52) = 25.73616 eV 1 --> A'' + e( 53 - 53) = 25.84255 eV 1 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A' + e( 54 - 55) = 25.85037 eV 2 --> A'' + e( 56 - 56) = 26.31475 eV 1 --> A'' + e( 57 - 57) = 26.33769 eV 1 --> A' + e( 58 - 58) = 27.18192 eV 1 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A' + e( 59 - 60) = 27.27584 eV 2 --> A'' + e( 61 - 61) = 27.56056 eV 1 --> A' + e( 62 - 62) = 27.59422 eV 1 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A' + e( 63 - 64) = 27.92992 eV 2 --> A'' + e( 65 - 65) = 31.81073 eV 1 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A' + e( 66 - 67) = 32.48474 eV 2 --> A'' + e( 68 - 69) = 34.08828 eV 2 --> A' + e( 68 - 69) = 34.08828 eV 2 --> A'' + e( 70 - 70) = 34.23755 eV 1 --> A' + e( 71 - 71) = 34.31791 eV 1 --> A' + e( 72 - 72) = 34.32223 eV 1 --> A'' + e( 73 - 73) = 34.45508 eV 1 --> A' + e( 74 - 74) = 34.87513 eV 1 --> A' + e( 75 - 75) = 35.80289 eV 1 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A' + e( 76 - 77) = 36.17697 eV 2 --> A'' + e( 78 - 78) = 36.86096 eV 1 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A' + e( 79 - 80) = 37.07576 eV 2 --> A'' + e( 81 - 81) = 37.92598 eV 1 --> A' + e( 82 - 82) = 38.21084 eV 1 --> A'' + e( 83 - 83) = 38.55191 eV 1 --> A'' + e( 84 - 84) = 40.09928 eV 1 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A' + e( 85 - 86) = 40.62224 eV 2 --> A'' + e( 87 - 87) = 41.09624 eV 1 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A' + e( 88 - 89) = 41.28236 eV 2 --> A'' + e( 90 - 90) = 42.12667 eV 1 --> A'' + e( 91 - 91) = 43.72232 eV 1 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A' + e( 92 - 93) = 44.68775 eV 2 --> A'' + e( 94 - 95) = 44.70083 eV 2 --> A' + e( 94 - 95) = 44.70083 eV 2 --> A'' + e( 96 - 96) = 45.79876 eV 1 --> A' + e( 97 - 97) = 49.69182 eV 1 --> A' + e( 98 - 98) = 49.72555 eV 1 --> A'' + e( 99 -100) = 50.43986 eV 2 --> A' + e( 99 -100) = 50.43986 eV 2 --> A'' + e(101 -101) = 50.71612 eV 1 --> A'' + e(102 -103) = 51.90329 eV 2 --> A' + e(102 -103) = 51.90329 eV 2 --> A'' + e(104 -104) = 52.10371 eV 1 --> A'' + e(105 -105) = 53.28653 eV 1 --> A' + e(106 -107) = 53.64437 eV 2 --> A' + e(106 -107) = 53.64437 eV 2 --> A'' + e(108 -108) = 54.17908 eV 1 --> A' + e(109 -109) = 54.73092 eV 1 --> A'' + e(110 -110) = 54.73897 eV 1 --> A'' + e(111 -111) = 54.74337 eV 1 --> A' + e(112 -112) = 54.86111 eV 1 --> A' + e(113 -114) = 54.91100 eV 2 --> A' + e(113 -114) = 54.91100 eV 2 --> A'' + e(115 -115) = 55.04218 eV 1 --> A'' + e(116 -117) = 56.57675 eV 2 --> A' + e(116 -117) = 56.57675 eV 2 --> A'' + e(118 -118) = 56.74367 eV 1 --> A' + e(119 -119) = 57.08701 eV 1 --> A' + e(120 -120) = 57.41895 eV 1 --> A'' + e(121 -121) = 57.65100 eV 1 --> A' + e(122 -123) = 57.68619 eV 2 --> A' + e(122 -123) = 57.68619 eV 2 --> A'' + e(124 -124) = 57.86627 eV 1 --> A' + e(125 -125) = 57.98740 eV 1 --> A' + e(126 -127) = 58.26203 eV 2 --> A' + e(126 -127) = 58.26203 eV 2 --> A'' + e(128 -128) = 59.05024 eV 1 --> A' + e(129 -129) = 59.39310 eV 1 --> A' + e(130 -130) = 59.78030 eV 1 --> A' + e(131 -132) = 61.34936 eV 2 --> A' + e(131 -132) = 61.34936 eV 2 --> A'' + e(133 -133) = 62.14708 eV 1 --> A' + e(134 -135) = 63.12844 eV 2 --> A' + e(134 -135) = 63.12844 eV 2 --> A'' + e(136 -136) = 63.69144 eV 1 --> A'' + e(137 -138) = 63.94660 eV 2 --> A' + e(137 -138) = 63.94660 eV 2 --> A'' + e(139 -139) = 64.52132 eV 1 --> A'' + e(140 -141) = 64.86213 eV 2 --> A' + e(140 -141) = 64.86213 eV 2 --> A'' + e(142 -142) = 65.69980 eV 1 --> A'' + e(143 -144) = 65.70617 eV 2 --> A' + e(143 -144) = 65.70617 eV 2 --> A'' + e(145 -145) = 67.26648 eV 1 --> A' + e(146 -147) = 67.44512 eV 2 --> A' + e(146 -147) = 67.44512 eV 2 --> A'' + e(148 -149) = 68.32783 eV 2 --> A' + e(148 -149) = 68.32783 eV 2 --> A'' + e(150 -151) = 69.25417 eV 2 --> A' + e(150 -151) = 69.25417 eV 2 --> A'' + e(152 -152) = 69.37973 eV 1 --> A' + e(153 -153) = 69.79612 eV 1 --> A' + e(154 -154) = 71.65243 eV 1 --> A'' + e(155 -156) = 71.87213 eV 2 --> A' + e(155 -156) = 71.87213 eV 2 --> A'' + e(157 -157) = 72.00969 eV 1 --> A' + e(158 -159) = 72.13519 eV 2 --> A' + e(158 -159) = 72.13519 eV 2 --> A'' + e(160 -160) = 72.48107 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31250, 0.31250, 0.12500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.18698 eV 1 --> A' + e( 2 - 2) = -6.18650 eV 1 --> A' + e( 3 - 3) = -3.96615 eV 1 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A' + e( 4 - 5) = -2.90571 eV 2 --> A'' + e( 6 - 7) = -1.04104 eV 2 --> A' + e( 6 - 7) = -1.04104 eV 2 --> A'' + e( 8 - 8) = -0.65177 eV 1 --> A' + e( 9 - 9) = 1.56582 eV 1 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A' + e( 10 - 11) = 1.92979 eV 2 --> A'' + e( 12 - 13) = 3.67571 eV 2 --> A' + e( 12 - 13) = 3.67571 eV 2 --> A'' + e( 14 - 14) = 4.65486 eV 1 --> A' + e( 15 - 15) = 5.11951 eV 1 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A' + e( 16 - 17) = 5.78506 eV 2 --> A'' + e( 18 - 18) = 6.88198 eV 1 --> A' + e( 19 - 19) = 6.89374 eV 1 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A' + e( 20 - 21) = 6.92364 eV 2 --> A'' + e( 22 - 23) = 7.90535 eV 2 --> A' + e( 22 - 23) = 7.90535 eV 2 --> A'' + e( 24 - 24) = 8.27535 eV 1 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A' + e( 25 - 26) = 8.43084 eV 2 --> A'' + e( 27 - 27) = 8.62113 eV 1 --> A'' + e( 28 - 28) = 8.77041 eV 1 --> A'' + e( 29 - 29) = 10.03723 eV 1 --> A' + e( 30 - 30) = 10.62973 eV 1 --> A'' + e( 31 - 31) = 11.41780 eV 1 --> A' + e( 32 - 32) = 12.00793 eV 1 --> A'' + e( 33 - 33) = 19.31839 eV 1 --> A' + e( 34 - 34) = 19.72283 eV 1 --> A' + e( 35 - 35) = 20.12785 eV 1 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A' + e( 36 - 37) = 20.36746 eV 2 --> A'' + e( 38 - 39) = 20.59707 eV 2 --> A' + e( 38 - 39) = 20.59707 eV 2 --> A'' + e( 40 - 40) = 20.94347 eV 1 --> A'' + e( 41 - 41) = 21.96429 eV 1 --> A' + e( 42 - 42) = 22.18682 eV 1 --> A' + e( 43 - 43) = 22.48279 eV 1 --> A' + e( 44 - 44) = 22.59705 eV 1 --> A'' + e( 45 - 45) = 24.09497 eV 1 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A' + e( 46 - 47) = 24.13057 eV 2 --> A'' + e( 48 - 49) = 24.88317 eV 2 --> A' + e( 48 - 49) = 24.88317 eV 2 --> A'' + e( 50 - 51) = 25.09440 eV 2 --> A' + e( 50 - 51) = 25.09440 eV 2 --> A'' + e( 52 - 52) = 25.68234 eV 1 --> A'' + e( 53 - 53) = 25.77035 eV 1 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A' + e( 54 - 55) = 25.89431 eV 2 --> A'' + e( 56 - 56) = 26.29643 eV 1 --> A'' + e( 57 - 57) = 26.44807 eV 1 --> A' + e( 58 - 58) = 27.05322 eV 1 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A' + e( 59 - 60) = 27.30121 eV 2 --> A'' + e( 61 - 61) = 27.54715 eV 1 --> A' + e( 62 - 62) = 27.61746 eV 1 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A' + e( 63 - 64) = 27.98162 eV 2 --> A'' + e( 65 - 65) = 31.65879 eV 1 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A' + e( 66 - 67) = 32.38745 eV 2 --> A'' + e( 68 - 69) = 34.08260 eV 2 --> A' + e( 68 - 69) = 34.08260 eV 2 --> A'' + e( 70 - 70) = 34.19433 eV 1 --> A' + e( 71 - 71) = 34.23579 eV 1 --> A'' + e( 72 - 72) = 34.34145 eV 1 --> A' + e( 73 - 73) = 34.47885 eV 1 --> A' + e( 74 - 74) = 34.90003 eV 1 --> A' + e( 75 - 75) = 35.72262 eV 1 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A' + e( 76 - 77) = 36.10607 eV 2 --> A'' + e( 78 - 78) = 36.86965 eV 1 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A' + e( 79 - 80) = 37.04627 eV 2 --> A'' + e( 81 - 81) = 37.97066 eV 1 --> A' + e( 82 - 82) = 38.37582 eV 1 --> A'' + e( 83 - 83) = 38.38911 eV 1 --> A'' + e( 84 - 84) = 40.25225 eV 1 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A' + e( 85 - 86) = 40.64816 eV 2 --> A'' + e( 87 - 88) = 41.18920 eV 2 --> A' + e( 87 - 88) = 41.18920 eV 2 --> A'' + e( 89 - 89) = 41.38167 eV 1 --> A' + e( 90 - 90) = 42.10420 eV 1 --> A'' + e( 91 - 91) = 43.68972 eV 1 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A' + e( 92 - 93) = 44.71537 eV 2 --> A'' + e( 94 - 95) = 44.81583 eV 2 --> A' + e( 94 - 95) = 44.81583 eV 2 --> A'' + e( 96 - 96) = 45.90914 eV 1 --> A' + e( 97 - 97) = 49.46779 eV 1 --> A' + e( 98 - 98) = 49.85290 eV 1 --> A'' + e( 99 -100) = 50.54353 eV 2 --> A' + e( 99 -100) = 50.54353 eV 2 --> A'' + e(101 -101) = 50.60980 eV 1 --> A'' + e(102 -103) = 52.10580 eV 2 --> A' + e(102 -103) = 52.10580 eV 2 --> A'' + e(104 -104) = 52.28754 eV 1 --> A'' + e(105 -105) = 53.25643 eV 1 --> A' + e(106 -107) = 53.49729 eV 2 --> A' + e(106 -107) = 53.49729 eV 2 --> A'' + e(108 -108) = 54.12891 eV 1 --> A' + e(109 -109) = 54.41839 eV 1 --> A'' + e(110 -110) = 54.62785 eV 1 --> A'' + e(111 -111) = 54.65832 eV 1 --> A' + e(112 -112) = 54.74754 eV 1 --> A' + e(113 -114) = 54.89172 eV 2 --> A' + e(113 -114) = 54.89172 eV 2 --> A'' + e(115 -115) = 55.23985 eV 1 --> A'' + e(116 -117) = 56.44653 eV 2 --> A' + e(116 -117) = 56.44653 eV 2 --> A'' + e(118 -118) = 56.70819 eV 1 --> A' + e(119 -119) = 57.05036 eV 1 --> A' + e(120 -120) = 57.48043 eV 1 --> A'' + e(121 -122) = 57.68658 eV 2 --> A' + e(121 -122) = 57.68658 eV 2 --> A'' + e(123 -123) = 57.70468 eV 1 --> A' + e(124 -124) = 57.88575 eV 1 --> A' + e(125 -125) = 57.99044 eV 1 --> A' + e(126 -127) = 58.23837 eV 2 --> A' + e(126 -127) = 58.23837 eV 2 --> A'' + e(128 -128) = 59.03377 eV 1 --> A' + e(129 -129) = 59.19768 eV 1 --> A' + e(130 -130) = 60.04008 eV 1 --> A' + e(131 -132) = 61.37129 eV 2 --> A' + e(131 -132) = 61.37129 eV 2 --> A'' + e(133 -133) = 61.97449 eV 1 --> A' + e(134 -135) = 63.10756 eV 2 --> A' + e(134 -135) = 63.10756 eV 2 --> A'' + e(136 -136) = 63.68129 eV 1 --> A'' + e(137 -138) = 63.86673 eV 2 --> A' + e(137 -138) = 63.86673 eV 2 --> A'' + e(139 -139) = 64.82649 eV 1 --> A'' + e(140 -141) = 64.97185 eV 2 --> A' + e(140 -141) = 64.97185 eV 2 --> A'' + e(142 -142) = 65.79880 eV 1 --> A'' + e(143 -144) = 65.81818 eV 2 --> A' + e(143 -144) = 65.81818 eV 2 --> A'' + e(145 -145) = 67.13570 eV 1 --> A' + e(146 -147) = 67.49332 eV 2 --> A' + e(146 -147) = 67.49332 eV 2 --> A'' + e(148 -149) = 68.49251 eV 2 --> A' + e(148 -149) = 68.49251 eV 2 --> A'' + e(150 -151) = 69.15535 eV 2 --> A' + e(150 -151) = 69.15535 eV 2 --> A'' + e(152 -152) = 69.30879 eV 1 --> A' + e(153 -153) = 69.95662 eV 1 --> A' + e(154 -154) = 71.49731 eV 1 --> A'' + e(155 -156) = 71.75729 eV 2 --> A' + e(155 -156) = 71.75729 eV 2 --> A'' + e(157 -157) = 71.92982 eV 1 --> A' + e(158 -159) = 72.08681 eV 2 --> A' + e(158 -159) = 72.08681 eV 2 --> A'' + e(160 -160) = 72.40899 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.31667, 0.11667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.15780 eV 1 --> A' + e( 2 - 2) = -6.15722 eV 1 --> A' + e( 3 - 3) = -4.08222 eV 1 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A' + e( 4 - 5) = -2.94822 eV 2 --> A'' + e( 6 - 7) = -0.96926 eV 2 --> A' + e( 6 - 7) = -0.96926 eV 2 --> A'' + e( 8 - 8) = -0.64230 eV 1 --> A' + e( 9 - 9) = 1.60472 eV 1 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A' + e( 10 - 11) = 1.90687 eV 2 --> A'' + e( 12 - 13) = 3.75899 eV 2 --> A' + e( 12 - 13) = 3.75899 eV 2 --> A'' + e( 14 - 14) = 4.80714 eV 1 --> A' + e( 15 - 15) = 5.02877 eV 1 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A' + e( 16 - 17) = 5.72835 eV 2 --> A'' + e( 18 - 19) = 6.87461 eV 2 --> A' + e( 18 - 19) = 6.87461 eV 2 --> A'' + e( 20 - 20) = 6.89353 eV 1 --> A' + e( 21 - 21) = 6.90740 eV 1 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A' + e( 22 - 23) = 7.83445 eV 2 --> A'' + e( 24 - 24) = 8.38387 eV 1 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A' + e( 25 - 26) = 8.46011 eV 2 --> A'' + e( 27 - 27) = 8.64218 eV 1 --> A'' + e( 28 - 28) = 8.80241 eV 1 --> A'' + e( 29 - 29) = 9.88530 eV 1 --> A' + e( 30 - 30) = 10.55042 eV 1 --> A'' + e( 31 - 31) = 11.34126 eV 1 --> A' + e( 32 - 32) = 12.00272 eV 1 --> A'' + e( 33 - 33) = 19.29739 eV 1 --> A' + e( 34 - 34) = 19.74429 eV 1 --> A' + e( 35 - 35) = 20.04497 eV 1 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A' + e( 36 - 37) = 20.47122 eV 2 --> A'' + e( 38 - 39) = 20.72954 eV 2 --> A' + e( 38 - 39) = 20.72954 eV 2 --> A'' + e( 40 - 40) = 20.96499 eV 1 --> A'' + e( 41 - 41) = 21.98640 eV 1 --> A' + e( 42 - 42) = 22.27233 eV 1 --> A' + e( 43 - 43) = 22.59741 eV 1 --> A' + e( 44 - 44) = 22.71707 eV 1 --> A'' + e( 45 - 46) = 24.05612 eV 2 --> A' + e( 45 - 46) = 24.05612 eV 2 --> A'' + e( 47 - 47) = 24.08615 eV 1 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A' + e( 48 - 49) = 24.79704 eV 2 --> A'' + e( 50 - 51) = 25.05671 eV 2 --> A' + e( 50 - 51) = 25.05671 eV 2 --> A'' + e( 52 - 52) = 25.62704 eV 1 --> A'' + e( 53 - 53) = 25.69712 eV 1 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A' + e( 54 - 55) = 25.94398 eV 2 --> A'' + e( 56 - 56) = 26.27870 eV 1 --> A'' + e( 57 - 57) = 26.55947 eV 1 --> A' + e( 58 - 58) = 26.91701 eV 1 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A' + e( 59 - 60) = 27.32191 eV 2 --> A'' + e( 61 - 61) = 27.50030 eV 1 --> A' + e( 62 - 62) = 27.67572 eV 1 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A' + e( 63 - 64) = 28.02003 eV 2 --> A'' + e( 65 - 65) = 31.51186 eV 1 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A' + e( 66 - 67) = 32.29645 eV 2 --> A'' + e( 68 - 69) = 34.07372 eV 2 --> A' + e( 68 - 69) = 34.07372 eV 2 --> A'' + e( 70 - 70) = 34.15045 eV 1 --> A' + e( 71 - 71) = 34.15402 eV 1 --> A'' + e( 72 - 72) = 34.36481 eV 1 --> A' + e( 73 - 73) = 34.51391 eV 1 --> A' + e( 74 - 74) = 34.91492 eV 1 --> A' + e( 75 - 75) = 35.65402 eV 1 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A' + e( 76 - 77) = 36.03527 eV 2 --> A'' + e( 78 - 78) = 36.87821 eV 1 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A' + e( 79 - 80) = 37.01431 eV 2 --> A'' + e( 81 - 81) = 38.01511 eV 1 --> A' + e( 82 - 82) = 38.20427 eV 1 --> A'' + e( 83 - 83) = 38.56926 eV 1 --> A'' + e( 84 - 84) = 40.41219 eV 1 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A' + e( 85 - 86) = 40.67980 eV 2 --> A'' + e( 87 - 88) = 41.08674 eV 2 --> A' + e( 87 - 88) = 41.08674 eV 2 --> A'' + e( 89 - 89) = 41.67534 eV 1 --> A' + e( 90 - 90) = 42.07259 eV 1 --> A'' + e( 91 - 91) = 43.65936 eV 1 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A' + e( 92 - 93) = 44.73164 eV 2 --> A'' + e( 94 - 95) = 44.95383 eV 2 --> A' + e( 94 - 95) = 44.95383 eV 2 --> A'' + e( 96 - 96) = 46.02054 eV 1 --> A' + e( 97 - 97) = 49.24478 eV 1 --> A' + e( 98 - 98) = 49.99222 eV 1 --> A'' + e( 99 - 99) = 50.50715 eV 1 --> A'' + e(100 -101) = 50.63692 eV 2 --> A' + e(100 -101) = 50.63692 eV 2 --> A'' + e(102 -103) = 52.30607 eV 2 --> A' + e(102 -103) = 52.30607 eV 2 --> A'' + e(104 -104) = 52.47085 eV 1 --> A'' + e(105 -105) = 53.22307 eV 1 --> A' + e(106 -107) = 53.36179 eV 2 --> A' + e(106 -107) = 53.36179 eV 2 --> A'' + e(108 -108) = 54.08215 eV 1 --> A' + e(109 -109) = 54.10268 eV 1 --> A'' + e(110 -110) = 54.52565 eV 1 --> A'' + e(111 -111) = 54.57662 eV 1 --> A' + e(112 -112) = 54.61953 eV 1 --> A' + e(113 -114) = 54.87607 eV 2 --> A' + e(113 -114) = 54.87607 eV 2 --> A'' + e(115 -115) = 55.44033 eV 1 --> A'' + e(116 -117) = 56.31622 eV 2 --> A' + e(116 -117) = 56.31622 eV 2 --> A'' + e(118 -118) = 56.66211 eV 1 --> A' + e(119 -119) = 57.01027 eV 1 --> A' + e(120 -120) = 57.53794 eV 1 --> A'' + e(121 -122) = 57.68977 eV 2 --> A' + e(121 -122) = 57.68977 eV 2 --> A'' + e(123 -123) = 57.76095 eV 1 --> A' + e(124 -124) = 57.89688 eV 1 --> A' + e(125 -125) = 57.99961 eV 1 --> A' + e(126 -127) = 58.21515 eV 2 --> A' + e(126 -127) = 58.21515 eV 2 --> A'' + e(128 -128) = 58.69047 eV 1 --> A' + e(129 -129) = 59.35254 eV 1 --> A' + e(130 -130) = 60.30985 eV 1 --> A' + e(131 -132) = 61.37552 eV 2 --> A' + e(131 -132) = 61.37552 eV 2 --> A'' + e(133 -133) = 61.80399 eV 1 --> A' + e(134 -135) = 63.09612 eV 2 --> A' + e(134 -135) = 63.09612 eV 2 --> A'' + e(136 -136) = 63.66279 eV 1 --> A'' + e(137 -138) = 63.79236 eV 2 --> A' + e(137 -138) = 63.79236 eV 2 --> A'' + e(139 -140) = 65.09121 eV 2 --> A' + e(139 -140) = 65.09121 eV 2 --> A'' + e(141 -141) = 65.14009 eV 1 --> A'' + e(142 -142) = 65.90152 eV 1 --> A'' + e(143 -144) = 65.93257 eV 2 --> A' + e(143 -144) = 65.93257 eV 2 --> A'' + e(145 -145) = 67.01079 eV 1 --> A' + e(146 -147) = 67.49712 eV 2 --> A' + e(146 -147) = 67.49712 eV 2 --> A'' + e(148 -149) = 68.65287 eV 2 --> A' + e(148 -149) = 68.65287 eV 2 --> A'' + e(150 -151) = 69.08247 eV 2 --> A' + e(150 -151) = 69.08247 eV 2 --> A'' + e(152 -152) = 69.18061 eV 1 --> A' + e(153 -153) = 70.12030 eV 1 --> A' + e(154 -154) = 71.32993 eV 1 --> A'' + e(155 -156) = 71.63506 eV 2 --> A' + e(155 -156) = 71.63506 eV 2 --> A'' + e(157 -157) = 71.84821 eV 1 --> A' + e(158 -159) = 72.03992 eV 2 --> A' + e(158 -159) = 72.03992 eV 2 --> A'' + e(160 -160) = 72.33061 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32083, 0.32083, 0.10833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.12674 eV 1 --> A' + e( 2 - 2) = -6.12606 eV 1 --> A' + e( 3 - 3) = -4.19720 eV 1 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A' + e( 4 - 5) = -2.98907 eV 2 --> A'' + e( 6 - 7) = -0.89803 eV 2 --> A' + e( 6 - 7) = -0.89803 eV 2 --> A'' + e( 8 - 8) = -0.64822 eV 1 --> A' + e( 9 - 9) = 1.65972 eV 1 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A' + e( 10 - 11) = 1.88705 eV 2 --> A'' + e( 12 - 13) = 3.84278 eV 2 --> A' + e( 12 - 13) = 3.84278 eV 2 --> A'' + e( 14 - 14) = 4.94001 eV 1 --> A' + e( 15 - 15) = 4.96064 eV 1 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A' + e( 16 - 17) = 5.67192 eV 2 --> A'' + e( 18 - 19) = 6.81682 eV 2 --> A' + e( 18 - 19) = 6.81682 eV 2 --> A'' + e( 20 - 20) = 6.90546 eV 1 --> A' + e( 21 - 21) = 6.92152 eV 1 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A' + e( 22 - 23) = 7.76171 eV 2 --> A'' + e( 24 - 24) = 8.49236 eV 1 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A' + e( 25 - 26) = 8.49568 eV 2 --> A'' + e( 27 - 27) = 8.66489 eV 1 --> A'' + e( 28 - 28) = 8.83629 eV 1 --> A'' + e( 29 - 29) = 9.72984 eV 1 --> A' + e( 30 - 30) = 10.47051 eV 1 --> A'' + e( 31 - 31) = 11.25894 eV 1 --> A' + e( 32 - 32) = 11.99478 eV 1 --> A'' + e( 33 - 33) = 19.27491 eV 1 --> A' + e( 34 - 34) = 19.76688 eV 1 --> A' + e( 35 - 35) = 19.96169 eV 1 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A' + e( 36 - 37) = 20.57779 eV 2 --> A'' + e( 38 - 39) = 20.86744 eV 2 --> A' + e( 38 - 39) = 20.86744 eV 2 --> A'' + e( 40 - 40) = 20.99217 eV 1 --> A'' + e( 41 - 41) = 22.00658 eV 1 --> A' + e( 42 - 42) = 22.36031 eV 1 --> A' + e( 43 - 43) = 22.71672 eV 1 --> A' + e( 44 - 44) = 22.83975 eV 1 --> A'' + e( 45 - 46) = 23.97752 eV 2 --> A' + e( 45 - 46) = 23.97752 eV 2 --> A'' + e( 47 - 47) = 24.08343 eV 1 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A' + e( 48 - 49) = 24.70726 eV 2 --> A'' + e( 50 - 51) = 25.02930 eV 2 --> A' + e( 50 - 51) = 25.02930 eV 2 --> A'' + e( 52 - 52) = 25.56918 eV 1 --> A'' + e( 53 - 53) = 25.62484 eV 1 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A' + e( 54 - 55) = 25.99813 eV 2 --> A'' + e( 56 - 56) = 26.25524 eV 1 --> A'' + e( 57 - 57) = 26.66902 eV 1 --> A' + e( 58 - 58) = 26.77383 eV 1 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A' + e( 59 - 60) = 27.33688 eV 2 --> A'' + e( 61 - 61) = 27.45284 eV 1 --> A' + e( 62 - 62) = 27.73678 eV 1 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A' + e( 63 - 64) = 28.04529 eV 2 --> A'' + e( 65 - 65) = 31.36339 eV 1 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A' + e( 66 - 67) = 32.21461 eV 2 --> A'' + e( 68 - 69) = 34.06200 eV 2 --> A' + e( 68 - 69) = 34.06200 eV 2 --> A'' + e( 70 - 70) = 34.07714 eV 1 --> A'' + e( 71 - 71) = 34.11054 eV 1 --> A' + e( 72 - 72) = 34.38747 eV 1 --> A' + e( 73 - 73) = 34.55504 eV 1 --> A' + e( 74 - 74) = 34.91355 eV 1 --> A' + e( 75 - 75) = 35.59298 eV 1 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A' + e( 76 - 77) = 35.96562 eV 2 --> A'' + e( 78 - 78) = 36.88663 eV 1 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A' + e( 79 - 80) = 36.98052 eV 2 --> A'' + e( 81 - 81) = 38.03652 eV 1 --> A'' + e( 82 - 82) = 38.05787 eV 1 --> A' + e( 83 - 83) = 38.75118 eV 1 --> A'' + e( 84 - 84) = 40.57894 eV 1 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A' + e( 85 - 86) = 40.71659 eV 2 --> A'' + e( 87 - 88) = 40.97839 eV 2 --> A' + e( 87 - 88) = 40.97839 eV 2 --> A'' + e( 89 - 89) = 41.97643 eV 1 --> A' + e( 90 - 90) = 42.03248 eV 1 --> A'' + e( 91 - 91) = 43.62993 eV 1 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A' + e( 92 - 93) = 44.74988 eV 2 --> A'' + e( 94 - 95) = 45.09998 eV 2 --> A' + e( 94 - 95) = 45.09998 eV 2 --> A'' + e( 96 - 96) = 46.13034 eV 1 --> A' + e( 97 - 97) = 49.02256 eV 1 --> A' + e( 98 - 98) = 50.14081 eV 1 --> A'' + e( 99 - 99) = 50.40816 eV 1 --> A'' + e(100 -101) = 50.71334 eV 2 --> A' + e(100 -101) = 50.71334 eV 2 --> A'' + e(102 -103) = 52.50274 eV 2 --> A' + e(102 -103) = 52.50274 eV 2 --> A'' + e(104 -104) = 52.64903 eV 1 --> A'' + e(105 -105) = 53.18664 eV 1 --> A' + e(106 -107) = 53.24546 eV 2 --> A' + e(106 -107) = 53.24546 eV 2 --> A'' + e(108 -108) = 53.79306 eV 1 --> A'' + e(109 -109) = 54.03912 eV 1 --> A' + e(110 -110) = 54.42443 eV 1 --> A'' + e(111 -111) = 54.47774 eV 1 --> A' + e(112 -112) = 54.49938 eV 1 --> A' + e(113 -114) = 54.86562 eV 2 --> A' + e(113 -114) = 54.86562 eV 2 --> A'' + e(115 -115) = 55.64429 eV 1 --> A'' + e(116 -117) = 56.18628 eV 2 --> A' + e(116 -117) = 56.18628 eV 2 --> A'' + e(118 -118) = 56.60628 eV 1 --> A' + e(119 -119) = 56.96557 eV 1 --> A' + e(120 -120) = 57.59250 eV 1 --> A'' + e(121 -122) = 57.69628 eV 2 --> A' + e(121 -122) = 57.69628 eV 2 --> A'' + e(123 -123) = 57.81917 eV 1 --> A' + e(124 -124) = 57.87615 eV 1 --> A' + e(125 -125) = 58.01107 eV 1 --> A' + e(126 -127) = 58.19192 eV 2 --> A' + e(126 -127) = 58.19192 eV 2 --> A'' + e(128 -128) = 58.38806 eV 1 --> A' + e(129 -129) = 59.51371 eV 1 --> A' + e(130 -130) = 60.58830 eV 1 --> A' + e(131 -132) = 61.36401 eV 2 --> A' + e(131 -132) = 61.36401 eV 2 --> A'' + e(133 -133) = 61.63214 eV 1 --> A' + e(134 -135) = 63.09381 eV 2 --> A' + e(134 -135) = 63.09381 eV 2 --> A'' + e(136 -136) = 63.64277 eV 1 --> A'' + e(137 -138) = 63.72349 eV 2 --> A' + e(137 -138) = 63.72349 eV 2 --> A'' + e(139 -140) = 65.21795 eV 2 --> A' + e(139 -140) = 65.21795 eV 2 --> A'' + e(141 -141) = 65.45281 eV 1 --> A'' + e(142 -142) = 66.00754 eV 1 --> A'' + e(143 -144) = 66.04995 eV 2 --> A' + e(143 -144) = 66.04995 eV 2 --> A'' + e(145 -145) = 66.89857 eV 1 --> A' + e(146 -147) = 67.45949 eV 2 --> A' + e(146 -147) = 67.45949 eV 2 --> A'' + e(148 -149) = 68.80679 eV 2 --> A' + e(148 -149) = 68.80679 eV 2 --> A'' + e(150 -150) = 69.00306 eV 1 --> A' + e(151 -152) = 69.03304 eV 2 --> A' + e(151 -152) = 69.03304 eV 2 --> A'' + e(153 -153) = 70.28109 eV 1 --> A' + e(154 -154) = 71.15007 eV 1 --> A'' + e(155 -156) = 71.51173 eV 2 --> A' + e(155 -156) = 71.51173 eV 2 --> A'' + e(157 -157) = 71.76676 eV 1 --> A' + e(158 -159) = 71.99188 eV 2 --> A' + e(158 -159) = 71.99188 eV 2 --> A'' + e(160 -160) = 72.24594 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.32500, 0.10000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.09383 eV 1 --> A' + e( 2 - 2) = -6.09303 eV 1 --> A' + e( 3 - 3) = -4.31084 eV 1 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A' + e( 4 - 5) = -3.02837 eV 2 --> A'' + e( 6 - 7) = -0.82761 eV 2 --> A' + e( 6 - 7) = -0.82761 eV 2 --> A'' + e( 8 - 8) = -0.66793 eV 1 --> A' + e( 9 - 9) = 1.73027 eV 1 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A' + e( 10 - 11) = 1.87007 eV 2 --> A'' + e( 12 - 13) = 3.92679 eV 2 --> A' + e( 12 - 13) = 3.92679 eV 2 --> A'' + e( 14 - 14) = 4.85352 eV 1 --> A' + e( 15 - 15) = 5.11540 eV 1 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A' + e( 16 - 17) = 5.61548 eV 2 --> A'' + e( 18 - 19) = 6.75173 eV 2 --> A' + e( 18 - 19) = 6.75173 eV 2 --> A'' + e( 20 - 20) = 6.91772 eV 1 --> A' + e( 21 - 21) = 6.93601 eV 1 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A' + e( 22 - 23) = 7.68725 eV 2 --> A'' + e( 24 - 25) = 8.53657 eV 2 --> A' + e( 24 - 25) = 8.53657 eV 2 --> A'' + e( 26 - 26) = 8.59993 eV 1 --> A' + e( 27 - 27) = 8.68912 eV 1 --> A'' + e( 28 - 28) = 8.87167 eV 1 --> A'' + e( 29 - 29) = 9.57189 eV 1 --> A' + e( 30 - 30) = 10.39014 eV 1 --> A'' + e( 31 - 31) = 11.17119 eV 1 --> A' + e( 32 - 32) = 11.98296 eV 1 --> A'' + e( 33 - 33) = 19.25104 eV 1 --> A' + e( 34 - 34) = 19.79105 eV 1 --> A' + e( 35 - 35) = 19.87813 eV 1 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A' + e( 36 - 37) = 20.68577 eV 2 --> A'' + e( 38 - 39) = 21.00998 eV 2 --> A' + e( 38 - 39) = 21.00998 eV 2 --> A'' + e( 40 - 40) = 21.02181 eV 1 --> A'' + e( 41 - 41) = 22.02413 eV 1 --> A' + e( 42 - 42) = 22.44975 eV 1 --> A' + e( 43 - 43) = 22.84036 eV 1 --> A' + e( 44 - 44) = 22.96493 eV 1 --> A'' + e( 45 - 46) = 23.89476 eV 2 --> A' + e( 45 - 46) = 23.89476 eV 2 --> A'' + e( 47 - 47) = 24.08626 eV 1 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A' + e( 48 - 49) = 24.61485 eV 2 --> A'' + e( 50 - 51) = 25.01162 eV 2 --> A' + e( 50 - 51) = 25.01162 eV 2 --> A'' + e( 52 - 52) = 25.50900 eV 1 --> A'' + e( 53 - 53) = 25.54937 eV 1 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A' + e( 54 - 55) = 26.05473 eV 2 --> A'' + e( 56 - 56) = 26.22888 eV 1 --> A'' + e( 57 - 57) = 26.62430 eV 1 --> A' + e( 58 - 58) = 26.77650 eV 1 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A' + e( 59 - 60) = 27.34789 eV 2 --> A'' + e( 61 - 61) = 27.40737 eV 1 --> A' + e( 62 - 62) = 27.79481 eV 1 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A' + e( 63 - 64) = 28.05455 eV 2 --> A'' + e( 65 - 65) = 31.21876 eV 1 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A' + e( 66 - 67) = 32.14179 eV 2 --> A'' + e( 68 - 68) = 34.00507 eV 1 --> A'' + e( 69 - 70) = 34.04687 eV 2 --> A' + e( 69 - 70) = 34.04687 eV 2 --> A'' + e( 71 - 71) = 34.07610 eV 1 --> A' + e( 72 - 72) = 34.40903 eV 1 --> A' + e( 73 - 73) = 34.60018 eV 1 --> A' + e( 74 - 74) = 34.89593 eV 1 --> A' + e( 75 - 75) = 35.54263 eV 1 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A' + e( 76 - 77) = 35.89534 eV 2 --> A'' + e( 78 - 78) = 36.89632 eV 1 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A' + e( 79 - 80) = 36.94413 eV 2 --> A'' + e( 81 - 81) = 37.87330 eV 1 --> A'' + e( 82 - 82) = 38.09705 eV 1 --> A' + e( 83 - 83) = 38.93479 eV 1 --> A'' + e( 84 - 84) = 40.75235 eV 1 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A' + e( 85 - 86) = 40.75786 eV 2 --> A'' + e( 87 - 88) = 40.86556 eV 2 --> A' + e( 87 - 88) = 40.86556 eV 2 --> A'' + e( 89 - 89) = 41.98524 eV 1 --> A'' + e( 90 - 90) = 42.28394 eV 1 --> A' + e( 91 - 91) = 43.60148 eV 1 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A' + e( 92 - 93) = 44.77009 eV 2 --> A'' + e( 94 - 95) = 45.25203 eV 2 --> A' + e( 94 - 95) = 45.25203 eV 2 --> A'' + e( 96 - 96) = 46.23836 eV 1 --> A' + e( 97 - 97) = 48.80148 eV 1 --> A' + e( 98 - 98) = 50.29541 eV 1 --> A'' + e( 99 - 99) = 50.31284 eV 1 --> A'' + e(100 -101) = 50.76491 eV 2 --> A' + e(100 -101) = 50.76491 eV 2 --> A'' + e(102 -103) = 52.69272 eV 2 --> A' + e(102 -103) = 52.69272 eV 2 --> A'' + e(104 -104) = 52.82309 eV 1 --> A'' + e(105 -105) = 53.14792 eV 1 --> A' + e(106 -107) = 53.15689 eV 2 --> A' + e(106 -107) = 53.15689 eV 2 --> A'' + e(108 -108) = 53.49125 eV 1 --> A'' + e(109 -109) = 53.99769 eV 1 --> A' + e(110 -111) = 54.32434 eV 2 --> A' + e(110 -111) = 54.32434 eV 2 --> A'' + e(112 -112) = 54.42546 eV 1 --> A' + e(113 -114) = 54.86132 eV 2 --> A' + e(113 -114) = 54.86132 eV 2 --> A'' + e(115 -115) = 55.84992 eV 1 --> A'' + e(116 -117) = 56.05618 eV 2 --> A' + e(116 -117) = 56.05618 eV 2 --> A'' + e(118 -118) = 56.54160 eV 1 --> A' + e(119 -119) = 56.91666 eV 1 --> A' + e(120 -120) = 57.63902 eV 1 --> A'' + e(121 -122) = 57.70576 eV 2 --> A' + e(121 -122) = 57.70576 eV 2 --> A'' + e(123 -123) = 57.74492 eV 1 --> A' + e(124 -124) = 57.87873 eV 1 --> A' + e(125 -125) = 58.02561 eV 1 --> A' + e(126 -127) = 58.16750 eV 2 --> A' + e(126 -127) = 58.16750 eV 2 --> A'' + e(128 -128) = 58.20296 eV 1 --> A' + e(129 -129) = 59.68181 eV 1 --> A' + e(130 -130) = 60.87438 eV 1 --> A' + e(131 -132) = 61.33696 eV 2 --> A' + e(131 -132) = 61.33696 eV 2 --> A'' + e(133 -133) = 61.45567 eV 1 --> A' + e(134 -135) = 63.09953 eV 2 --> A' + e(134 -135) = 63.09953 eV 2 --> A'' + e(136 -136) = 63.62506 eV 1 --> A'' + e(137 -138) = 63.65928 eV 2 --> A' + e(137 -138) = 63.65928 eV 2 --> A'' + e(139 -140) = 65.34877 eV 2 --> A' + e(139 -140) = 65.34877 eV 2 --> A'' + e(141 -141) = 65.76057 eV 1 --> A'' + e(142 -142) = 66.11711 eV 1 --> A'' + e(143 -144) = 66.16960 eV 2 --> A' + e(143 -144) = 66.16960 eV 2 --> A'' + e(145 -145) = 66.80209 eV 1 --> A' + e(146 -147) = 67.38833 eV 2 --> A' + e(146 -147) = 67.38833 eV 2 --> A'' + e(148 -148) = 68.78258 eV 1 --> A' + e(149 -150) = 68.95241 eV 2 --> A' + e(149 -150) = 68.95241 eV 2 --> A'' + e(151 -152) = 68.99946 eV 2 --> A' + e(151 -152) = 68.99946 eV 2 --> A'' + e(153 -153) = 70.43800 eV 1 --> A' + e(154 -154) = 70.95764 eV 1 --> A'' + e(155 -156) = 71.39224 eV 2 --> A' + e(155 -156) = 71.39224 eV 2 --> A'' + e(157 -157) = 71.68442 eV 1 --> A' + e(158 -159) = 71.93929 eV 2 --> A' + e(158 -159) = 71.93929 eV 2 --> A'' + e(160 -160) = 72.15461 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32917, 0.32917, 0.09167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.05906 eV 1 --> A' + e( 2 - 2) = -6.05811 eV 1 --> A' + e( 3 - 3) = -4.42298 eV 1 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A' + e( 4 - 5) = -3.06583 eV 2 --> A'' + e( 6 - 7) = -0.75832 eV 2 --> A' + e( 6 - 7) = -0.75832 eV 2 --> A'' + e( 8 - 8) = -0.69975 eV 1 --> A' + e( 9 - 9) = 1.81373 eV 1 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A' + e( 10 - 11) = 1.85659 eV 2 --> A'' + e( 12 - 13) = 4.01136 eV 2 --> A' + e( 12 - 13) = 4.01136 eV 2 --> A'' + e( 14 - 14) = 4.76944 eV 1 --> A' + e( 15 - 15) = 5.27135 eV 1 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A' + e( 16 - 17) = 5.55929 eV 2 --> A'' + e( 18 - 19) = 6.68044 eV 2 --> A' + e( 18 - 19) = 6.68044 eV 2 --> A'' + e( 20 - 20) = 6.93021 eV 1 --> A' + e( 21 - 21) = 6.95065 eV 1 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A' + e( 22 - 23) = 7.61154 eV 2 --> A'' + e( 24 - 25) = 8.58234 eV 2 --> A' + e( 24 - 25) = 8.58234 eV 2 --> A'' + e( 26 - 26) = 8.70694 eV 1 --> A' + e( 27 - 27) = 8.71460 eV 1 --> A'' + e( 28 - 28) = 8.90878 eV 1 --> A'' + e( 29 - 29) = 9.41164 eV 1 --> A' + e( 30 - 30) = 10.30941 eV 1 --> A'' + e( 31 - 31) = 11.07841 eV 1 --> A' + e( 32 - 32) = 11.96804 eV 1 --> A'' + e( 33 - 33) = 19.22594 eV 1 --> A' + e( 34 - 34) = 19.79441 eV 1 --> A' + e( 35 - 35) = 19.81570 eV 1 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A' + e( 36 - 37) = 20.79549 eV 2 --> A'' + e( 38 - 38) = 21.05517 eV 1 --> A'' + e( 39 - 40) = 21.15572 eV 2 --> A' + e( 39 - 40) = 21.15572 eV 2 --> A'' + e( 41 - 41) = 22.03945 eV 1 --> A' + e( 42 - 42) = 22.54051 eV 1 --> A' + e( 43 - 43) = 22.96795 eV 1 --> A' + e( 44 - 44) = 23.09247 eV 1 --> A'' + e( 45 - 46) = 23.80907 eV 2 --> A' + e( 45 - 46) = 23.80907 eV 2 --> A'' + e( 47 - 47) = 24.09486 eV 1 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A' + e( 48 - 49) = 24.52106 eV 2 --> A'' + e( 50 - 51) = 25.00376 eV 2 --> A' + e( 50 - 51) = 25.00376 eV 2 --> A'' + e( 52 - 52) = 25.44649 eV 1 --> A'' + e( 53 - 53) = 25.47279 eV 1 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A' + e( 54 - 55) = 26.11297 eV 2 --> A'' + e( 56 - 56) = 26.19838 eV 1 --> A'' + e( 57 - 57) = 26.46905 eV 1 --> A' + e( 58 - 58) = 26.88079 eV 1 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A' + e( 59 - 60) = 27.35406 eV 2 --> A'' + e( 61 - 61) = 27.36315 eV 1 --> A' + e( 62 - 62) = 27.85222 eV 1 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A' + e( 63 - 64) = 28.04760 eV 2 --> A'' + e( 65 - 65) = 31.07501 eV 1 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A' + e( 66 - 67) = 32.08086 eV 2 --> A'' + e( 68 - 68) = 33.93803 eV 1 --> A'' + e( 69 - 70) = 34.03090 eV 2 --> A' + e( 69 - 70) = 34.03090 eV 2 --> A'' + e( 71 - 71) = 34.04750 eV 1 --> A' + e( 72 - 72) = 34.42920 eV 1 --> A' + e( 73 - 73) = 34.64837 eV 1 --> A' + e( 74 - 74) = 34.86239 eV 1 --> A' + e( 75 - 75) = 35.50351 eV 1 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A' + e( 76 - 77) = 35.82714 eV 2 --> A'' + e( 78 - 79) = 36.90435 eV 2 --> A' + e( 78 - 79) = 36.90435 eV 2 --> A'' + e( 80 - 80) = 36.90735 eV 1 --> A' + e( 81 - 81) = 37.71459 eV 1 --> A'' + e( 82 - 82) = 38.13088 eV 1 --> A' + e( 83 - 83) = 39.12000 eV 1 --> A'' + e( 84 - 85) = 40.75070 eV 2 --> A' + e( 84 - 85) = 40.75070 eV 2 --> A'' + e( 86 - 87) = 40.80304 eV 2 --> A' + e( 86 - 87) = 40.80304 eV 2 --> A'' + e( 88 - 88) = 40.93225 eV 1 --> A' + e( 89 - 89) = 41.93214 eV 1 --> A'' + e( 90 - 90) = 42.59727 eV 1 --> A' + e( 91 - 91) = 43.57385 eV 1 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A' + e( 92 - 93) = 44.79180 eV 2 --> A'' + e( 94 - 95) = 45.40845 eV 2 --> A' + e( 94 - 95) = 45.40845 eV 2 --> A'' + e( 96 - 96) = 46.34392 eV 1 --> A' + e( 97 - 97) = 48.58170 eV 1 --> A' + e( 98 - 98) = 50.22120 eV 1 --> A'' + e( 99 - 99) = 50.45179 eV 1 --> A'' + e(100 -101) = 50.78502 eV 2 --> A' + e(100 -101) = 50.78502 eV 2 --> A'' + e(102 -103) = 52.87400 eV 2 --> A' + e(102 -103) = 52.87400 eV 2 --> A'' + e(104 -104) = 52.99125 eV 1 --> A'' + e(105 -106) = 53.10450 eV 2 --> A' + e(105 -106) = 53.10450 eV 2 --> A'' + e(107 -107) = 53.10756 eV 1 --> A' + e(108 -108) = 53.20044 eV 1 --> A'' + e(109 -109) = 53.95763 eV 1 --> A' + e(110 -110) = 54.15959 eV 1 --> A' + e(111 -111) = 54.22550 eV 1 --> A'' + e(112 -112) = 54.35547 eV 1 --> A' + e(113 -114) = 54.86456 eV 2 --> A' + e(113 -114) = 54.86456 eV 2 --> A'' + e(115 -116) = 55.92647 eV 2 --> A' + e(115 -116) = 55.92647 eV 2 --> A'' + e(117 -117) = 56.05802 eV 1 --> A'' + e(118 -118) = 56.46889 eV 1 --> A' + e(119 -119) = 56.86411 eV 1 --> A' + e(120 -120) = 57.48256 eV 1 --> A' + e(121 -121) = 57.67950 eV 1 --> A'' + e(122 -123) = 57.71872 eV 2 --> A' + e(122 -123) = 57.71872 eV 2 --> A'' + e(124 -124) = 57.93912 eV 1 --> A' + e(125 -125) = 58.04436 eV 1 --> A' + e(126 -127) = 58.14181 eV 2 --> A' + e(126 -127) = 58.14181 eV 2 --> A'' + e(128 -128) = 58.15898 eV 1 --> A' + e(129 -129) = 59.85585 eV 1 --> A' + e(130 -130) = 61.16720 eV 1 --> A' + e(131 -131) = 61.27141 eV 1 --> A' + e(132 -133) = 61.29700 eV 2 --> A' + e(132 -133) = 61.29700 eV 2 --> A'' + e(134 -135) = 63.11304 eV 2 --> A' + e(134 -135) = 63.11304 eV 2 --> A'' + e(136 -137) = 63.59926 eV 2 --> A' + e(136 -137) = 63.59926 eV 2 --> A'' + e(138 -138) = 63.61139 eV 1 --> A'' + e(139 -140) = 65.47890 eV 2 --> A' + e(139 -140) = 65.47890 eV 2 --> A'' + e(141 -141) = 66.06022 eV 1 --> A'' + e(142 -142) = 66.23048 eV 1 --> A'' + e(143 -144) = 66.29182 eV 2 --> A' + e(143 -144) = 66.29182 eV 2 --> A'' + e(145 -145) = 66.72460 eV 1 --> A' + e(146 -147) = 67.29592 eV 2 --> A' + e(146 -147) = 67.29592 eV 2 --> A'' + e(148 -148) = 68.52762 eV 1 --> A' + e(149 -150) = 68.97215 eV 2 --> A' + e(149 -150) = 68.97215 eV 2 --> A'' + e(151 -152) = 69.08673 eV 2 --> A' + e(151 -152) = 69.08673 eV 2 --> A'' + e(153 -153) = 70.58908 eV 1 --> A' + e(154 -154) = 70.75263 eV 1 --> A'' + e(155 -156) = 71.28067 eV 2 --> A' + e(155 -156) = 71.28067 eV 2 --> A'' + e(157 -157) = 71.60250 eV 1 --> A' + e(158 -159) = 71.88528 eV 2 --> A' + e(158 -159) = 71.88528 eV 2 --> A'' + e(160 -160) = 72.05738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.33333, 0.08333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -6.02230 eV 1 --> A' + e( 2 - 2) = -6.02132 eV 1 --> A' + e( 3 - 3) = -4.53361 eV 1 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A' + e( 4 - 5) = -3.10186 eV 2 --> A'' + e( 6 - 6) = -0.74156 eV 1 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A' + e( 7 - 8) = -0.68988 eV 2 --> A'' + e( 9 - 10) = 1.84625 eV 2 --> A' + e( 9 - 10) = 1.84625 eV 2 --> A'' + e( 11 - 11) = 1.90824 eV 1 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A' + e( 12 - 13) = 4.09572 eV 2 --> A'' + e( 14 - 14) = 4.68842 eV 1 --> A' + e( 15 - 15) = 5.42837 eV 1 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A' + e( 16 - 17) = 5.50378 eV 2 --> A'' + e( 18 - 19) = 6.60480 eV 2 --> A' + e( 18 - 19) = 6.60480 eV 2 --> A'' + e( 20 - 20) = 6.94286 eV 1 --> A' + e( 21 - 21) = 6.96517 eV 1 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A' + e( 22 - 23) = 7.53532 eV 2 --> A'' + e( 24 - 25) = 8.63210 eV 2 --> A' + e( 24 - 25) = 8.63210 eV 2 --> A'' + e( 26 - 26) = 8.74155 eV 1 --> A'' + e( 27 - 27) = 8.81270 eV 1 --> A' + e( 28 - 28) = 8.94755 eV 1 --> A'' + e( 29 - 29) = 9.24966 eV 1 --> A' + e( 30 - 30) = 10.22845 eV 1 --> A'' + e( 31 - 31) = 10.98097 eV 1 --> A' + e( 32 - 32) = 11.95055 eV 1 --> A'' + e( 33 - 33) = 19.19918 eV 1 --> A' + e( 34 - 34) = 19.71066 eV 1 --> A' + e( 35 - 35) = 19.84199 eV 1 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A' + e( 36 - 37) = 20.90547 eV 2 --> A'' + e( 38 - 38) = 21.09227 eV 1 --> A'' + e( 39 - 40) = 21.30600 eV 2 --> A' + e( 39 - 40) = 21.30600 eV 2 --> A'' + e( 41 - 41) = 22.05305 eV 1 --> A' + e( 42 - 42) = 22.63263 eV 1 --> A' + e( 43 - 43) = 23.09911 eV 1 --> A' + e( 44 - 44) = 23.22222 eV 1 --> A'' + e( 45 - 46) = 23.72101 eV 2 --> A' + e( 45 - 46) = 23.72101 eV 2 --> A'' + e( 47 - 47) = 24.10882 eV 1 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A' + e( 48 - 49) = 24.42693 eV 2 --> A'' + e( 50 - 51) = 25.00539 eV 2 --> A' + e( 50 - 51) = 25.00539 eV 2 --> A'' + e( 52 - 52) = 25.38164 eV 1 --> A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 54) = 26.16422 eV 1 --> A'' + e( 55 - 56) = 26.17517 eV 2 --> A' + e( 55 - 56) = 26.17517 eV 2 --> A'' + e( 57 - 57) = 26.30872 eV 1 --> A' + e( 58 - 58) = 26.98162 eV 1 --> A' + e( 59 - 59) = 27.32159 eV 1 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A' + e( 60 - 61) = 27.35503 eV 2 --> A'' + e( 62 - 62) = 27.90915 eV 1 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A' + e( 63 - 64) = 28.02274 eV 2 --> A'' + e( 65 - 65) = 30.93554 eV 1 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A' + e( 66 - 67) = 32.03382 eV 2 --> A'' + e( 68 - 68) = 33.87617 eV 1 --> A'' + e( 69 - 70) = 34.01161 eV 2 --> A' + e( 69 - 70) = 34.01161 eV 2 --> A'' + e( 71 - 71) = 34.02471 eV 1 --> A' + e( 72 - 72) = 34.44857 eV 1 --> A' + e( 73 - 73) = 34.69910 eV 1 --> A' + e( 74 - 74) = 34.81155 eV 1 --> A' + e( 75 - 75) = 35.47376 eV 1 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A' + e( 76 - 77) = 35.76064 eV 2 --> A'' + e( 78 - 79) = 36.86614 eV 2 --> A' + e( 78 - 79) = 36.86614 eV 2 --> A'' + e( 80 - 80) = 36.92157 eV 1 --> A' + e( 81 - 81) = 37.56096 eV 1 --> A'' + e( 82 - 82) = 38.16432 eV 1 --> A' + e( 83 - 83) = 39.30670 eV 1 --> A'' + e( 84 - 85) = 40.63405 eV 2 --> A' + e( 84 - 85) = 40.63405 eV 2 --> A'' + e( 86 - 87) = 40.85218 eV 2 --> A' + e( 86 - 87) = 40.85218 eV 2 --> A'' + e( 88 - 88) = 41.11852 eV 1 --> A' + e( 89 - 89) = 41.87432 eV 1 --> A'' + e( 90 - 90) = 42.91594 eV 1 --> A' + e( 91 - 91) = 43.54664 eV 1 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A' + e( 92 - 93) = 44.81607 eV 2 --> A'' + e( 94 - 95) = 45.56721 eV 2 --> A' + e( 94 - 95) = 45.56721 eV 2 --> A'' + e( 96 - 96) = 46.44606 eV 1 --> A' + e( 97 - 97) = 48.36341 eV 1 --> A' + e( 98 - 98) = 50.13325 eV 1 --> A'' + e( 99 - 99) = 50.60330 eV 1 --> A'' + e(100 -101) = 50.76810 eV 2 --> A' + e(100 -101) = 50.76810 eV 2 --> A'' + e(102 -102) = 52.92600 eV 1 --> A'' + e(103 -104) = 53.04461 eV 2 --> A' + e(103 -104) = 53.04461 eV 2 --> A'' + e(105 -105) = 53.06610 eV 1 --> A' + e(106 -107) = 53.09384 eV 2 --> A' + e(106 -107) = 53.09384 eV 2 --> A'' + e(108 -108) = 53.15301 eV 1 --> A'' + e(109 -109) = 53.91734 eV 1 --> A' + e(110 -110) = 53.98713 eV 1 --> A' + e(111 -111) = 54.12805 eV 1 --> A'' + e(112 -112) = 54.28939 eV 1 --> A' + e(113 -114) = 54.87902 eV 2 --> A' + e(113 -114) = 54.87902 eV 2 --> A'' + e(115 -116) = 55.79748 eV 2 --> A' + e(115 -116) = 55.79748 eV 2 --> A'' + e(117 -117) = 56.26860 eV 1 --> A'' + e(118 -118) = 56.38889 eV 1 --> A' + e(119 -119) = 56.80939 eV 1 --> A' + e(120 -120) = 57.17661 eV 1 --> A' + e(121 -121) = 57.71468 eV 1 --> A'' + e(122 -123) = 57.73735 eV 2 --> A' + e(122 -123) = 57.73735 eV 2 --> A'' + e(124 -124) = 57.99993 eV 1 --> A' + e(125 -125) = 58.06817 eV 1 --> A' + e(126 -127) = 58.11426 eV 2 --> A' + e(126 -127) = 58.11426 eV 2 --> A'' + e(128 -128) = 58.16980 eV 1 --> A' + e(129 -129) = 60.03564 eV 1 --> A' + e(130 -130) = 61.07815 eV 1 --> A' + e(131 -132) = 61.24580 eV 2 --> A' + e(131 -132) = 61.24580 eV 2 --> A'' + e(133 -133) = 61.46598 eV 1 --> A' + e(134 -135) = 63.13359 eV 2 --> A' + e(134 -135) = 63.13359 eV 2 --> A'' + e(136 -137) = 63.54294 eV 2 --> A' + e(136 -137) = 63.54294 eV 2 --> A'' + e(138 -138) = 63.60307 eV 1 --> A'' + e(139 -140) = 65.60309 eV 2 --> A' + e(139 -140) = 65.60309 eV 2 --> A'' + e(141 -141) = 66.34783 eV 1 --> A'' + e(142 -142) = 66.35039 eV 1 --> A'' + e(143 -144) = 66.41602 eV 2 --> A' + e(143 -144) = 66.41602 eV 2 --> A'' + e(145 -145) = 66.66836 eV 1 --> A' + e(146 -147) = 67.19632 eV 2 --> A' + e(146 -147) = 67.19632 eV 2 --> A'' + e(148 -148) = 68.24248 eV 1 --> A' + e(149 -150) = 68.94332 eV 2 --> A' + e(149 -150) = 68.94332 eV 2 --> A'' + e(151 -152) = 69.20533 eV 2 --> A' + e(151 -152) = 69.20533 eV 2 --> A'' + e(153 -153) = 70.53520 eV 1 --> A'' + e(154 -154) = 70.73460 eV 1 --> A' + e(155 -156) = 71.18175 eV 2 --> A' + e(155 -156) = 71.18175 eV 2 --> A'' + e(157 -157) = 71.52174 eV 1 --> A' + e(158 -159) = 71.82901 eV 2 --> A' + e(158 -159) = 71.82901 eV 2 --> A'' + e(160 -160) = 71.95488 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33750, 0.33750, 0.07500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.98382 eV 1 --> A' + e( 2 - 2) = -5.98277 eV 1 --> A' + e( 3 - 3) = -4.64269 eV 1 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A' + e( 4 - 5) = -3.13625 eV 2 --> A'' + e( 6 - 6) = -0.79193 eV 1 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A' + e( 7 - 8) = -0.62302 eV 2 --> A'' + e( 9 - 10) = 1.83912 eV 2 --> A' + e( 9 - 10) = 1.83912 eV 2 --> A'' + e( 11 - 11) = 2.01118 eV 1 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A' + e( 12 - 13) = 4.17880 eV 2 --> A'' + e( 14 - 14) = 4.61066 eV 1 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A' + e( 15 - 16) = 5.44781 eV 2 --> A'' + e( 17 - 17) = 5.58657 eV 1 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A' + e( 18 - 19) = 6.52497 eV 2 --> A'' + e( 20 - 20) = 6.95517 eV 1 --> A' + e( 21 - 21) = 6.97922 eV 1 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A' + e( 22 - 23) = 7.45820 eV 2 --> A'' + e( 24 - 25) = 8.68550 eV 2 --> A' + e( 24 - 25) = 8.68550 eV 2 --> A'' + e( 26 - 26) = 8.76955 eV 1 --> A'' + e( 27 - 27) = 8.91842 eV 1 --> A' + e( 28 - 28) = 8.98809 eV 1 --> A'' + e( 29 - 29) = 9.08651 eV 1 --> A' + e( 30 - 30) = 10.14733 eV 1 --> A'' + e( 31 - 31) = 10.87922 eV 1 --> A' + e( 32 - 32) = 11.92986 eV 1 --> A'' + e( 33 - 33) = 19.17179 eV 1 --> A' + e( 34 - 34) = 19.62696 eV 1 --> A' + e( 35 - 35) = 19.86880 eV 1 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A' + e( 36 - 37) = 21.01518 eV 2 --> A'' + e( 38 - 38) = 21.13223 eV 1 --> A'' + e( 39 - 40) = 21.45871 eV 2 --> A' + e( 39 - 40) = 21.45871 eV 2 --> A'' + e( 41 - 41) = 22.06406 eV 1 --> A' + e( 42 - 42) = 22.72473 eV 1 --> A' + e( 43 - 43) = 23.23348 eV 1 --> A' + e( 44 - 44) = 23.35229 eV 1 --> A'' + e( 45 - 46) = 23.63120 eV 2 --> A' + e( 45 - 46) = 23.63120 eV 2 --> A'' + e( 47 - 47) = 24.12874 eV 1 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A' + e( 48 - 49) = 24.33296 eV 2 --> A'' + e( 50 - 51) = 25.01635 eV 2 --> A' + e( 50 - 51) = 25.01635 eV 2 --> A'' + e( 52 - 52) = 25.31443 eV 1 --> A'' + e( 53 - 53) = 25.31582 eV 1 --> A' + e( 54 - 54) = 26.12549 eV 1 --> A'' + e( 55 - 55) = 26.14333 eV 1 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A' + e( 56 - 57) = 26.23816 eV 2 --> A'' + e( 58 - 58) = 27.07583 eV 1 --> A' + e( 59 - 59) = 27.28096 eV 1 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A' + e( 60 - 61) = 27.35116 eV 2 --> A'' + e( 62 - 62) = 27.96420 eV 1 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A' + e( 63 - 64) = 27.97878 eV 2 --> A'' + e( 65 - 65) = 30.80115 eV 1 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A' + e( 66 - 67) = 31.99969 eV 2 --> A'' + e( 68 - 68) = 33.81961 eV 1 --> A'' + e( 69 - 70) = 33.98849 eV 2 --> A' + e( 69 - 70) = 33.98849 eV 2 --> A'' + e( 71 - 71) = 34.00697 eV 1 --> A' + e( 72 - 72) = 34.46510 eV 1 --> A' + e( 73 - 73) = 34.75118 eV 1 --> A' + e( 74 - 74) = 34.75190 eV 1 --> A' + e( 75 - 75) = 35.45219 eV 1 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A' + e( 76 - 77) = 35.69623 eV 2 --> A'' + e( 78 - 79) = 36.82608 eV 2 --> A' + e( 78 - 79) = 36.82608 eV 2 --> A'' + e( 80 - 80) = 36.93633 eV 1 --> A' + e( 81 - 81) = 37.41261 eV 1 --> A'' + e( 82 - 82) = 38.19029 eV 1 --> A' + e( 83 - 83) = 39.49462 eV 1 --> A'' + e( 84 - 85) = 40.51694 eV 2 --> A' + e( 84 - 85) = 40.51694 eV 2 --> A'' + e( 86 - 87) = 40.90425 eV 2 --> A' + e( 86 - 87) = 40.90425 eV 2 --> A'' + e( 88 - 88) = 41.31084 eV 1 --> A' + e( 89 - 89) = 41.81288 eV 1 --> A'' + e( 90 - 90) = 43.23916 eV 1 --> A' + e( 91 - 91) = 43.52019 eV 1 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A' + e( 92 - 93) = 44.84159 eV 2 --> A'' + e( 94 - 95) = 45.72640 eV 2 --> A' + e( 94 - 95) = 45.72640 eV 2 --> A'' + e( 96 - 96) = 46.54282 eV 1 --> A' + e( 97 - 97) = 48.14675 eV 1 --> A' + e( 98 - 98) = 50.04895 eV 1 --> A'' + e( 99 -100) = 50.71420 eV 2 --> A' + e( 99 -100) = 50.71420 eV 2 --> A'' + e(101 -101) = 50.73909 eV 1 --> A'' + e(102 -102) = 52.67773 eV 1 --> A'' + e(103 -103) = 53.02379 eV 1 --> A' + e(104 -105) = 53.12584 eV 2 --> A' + e(104 -105) = 53.12584 eV 2 --> A'' + e(106 -107) = 53.20124 eV 2 --> A' + e(106 -107) = 53.20124 eV 2 --> A'' + e(108 -108) = 53.30675 eV 1 --> A'' + e(109 -109) = 53.80795 eV 1 --> A' + e(110 -110) = 53.87455 eV 1 --> A' + e(111 -111) = 54.03090 eV 1 --> A'' + e(112 -112) = 54.22708 eV 1 --> A' + e(113 -114) = 54.90467 eV 2 --> A' + e(113 -114) = 54.90467 eV 2 --> A'' + e(115 -116) = 55.66810 eV 2 --> A' + e(115 -116) = 55.66810 eV 2 --> A'' + e(117 -117) = 56.30195 eV 1 --> A' + e(118 -118) = 56.48135 eV 1 --> A'' + e(119 -119) = 56.75123 eV 1 --> A' + e(120 -120) = 56.86816 eV 1 --> A' + e(121 -121) = 57.74202 eV 1 --> A'' + e(122 -123) = 57.76076 eV 2 --> A' + e(122 -123) = 57.76076 eV 2 --> A'' + e(124 -124) = 58.06084 eV 1 --> A' + e(125 -126) = 58.08412 eV 2 --> A' + e(125 -126) = 58.08412 eV 2 --> A'' + e(127 -127) = 58.09690 eV 1 --> A' + e(128 -128) = 58.19813 eV 1 --> A' + e(129 -129) = 60.22050 eV 1 --> A' + e(130 -130) = 60.87381 eV 1 --> A' + e(131 -132) = 61.18398 eV 2 --> A' + e(131 -132) = 61.18398 eV 2 --> A'' + e(133 -133) = 61.76959 eV 1 --> A' + e(134 -135) = 63.16086 eV 2 --> A' + e(134 -135) = 63.16086 eV 2 --> A'' + e(136 -137) = 63.48850 eV 2 --> A' + e(136 -137) = 63.48850 eV 2 --> A'' + e(138 -138) = 63.60086 eV 1 --> A'' + e(139 -140) = 65.71039 eV 2 --> A' + e(139 -140) = 65.71039 eV 2 --> A'' + e(141 -141) = 66.46938 eV 1 --> A'' + e(142 -143) = 66.54211 eV 2 --> A' + e(142 -143) = 66.54211 eV 2 --> A'' + e(144 -144) = 66.62853 eV 1 --> A'' + e(145 -145) = 66.63237 eV 1 --> A' + e(146 -147) = 67.10355 eV 2 --> A' + e(146 -147) = 67.10355 eV 2 --> A'' + e(148 -148) = 67.93673 eV 1 --> A' + e(149 -150) = 68.90642 eV 2 --> A' + e(149 -150) = 68.90642 eV 2 --> A'' + e(151 -152) = 69.30293 eV 2 --> A' + e(151 -152) = 69.30293 eV 2 --> A'' + e(153 -153) = 70.30476 eV 1 --> A'' + e(154 -154) = 70.87470 eV 1 --> A' + e(155 -156) = 71.10072 eV 2 --> A' + e(155 -156) = 71.10072 eV 2 --> A'' + e(157 -157) = 71.44211 eV 1 --> A' + e(158 -159) = 71.77082 eV 2 --> A' + e(158 -159) = 71.77082 eV 2 --> A'' + e(160 -160) = 71.84738 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.34167, 0.06667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.94365 eV 1 --> A' + e( 2 - 2) = -5.94239 eV 1 --> A' + e( 3 - 3) = -4.75019 eV 1 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A' + e( 4 - 5) = -3.16899 eV 2 --> A'' + e( 6 - 6) = -0.84863 eV 1 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A' + e( 7 - 8) = -0.55740 eV 2 --> A'' + e( 9 - 10) = 1.83540 eV 2 --> A' + e( 9 - 10) = 1.83540 eV 2 --> A'' + e( 11 - 11) = 2.12067 eV 1 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A' + e( 12 - 13) = 4.26110 eV 2 --> A'' + e( 14 - 14) = 4.53718 eV 1 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A' + e( 15 - 16) = 5.39236 eV 2 --> A'' + e( 17 - 17) = 5.74580 eV 1 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A' + e( 18 - 19) = 6.44272 eV 2 --> A'' + e( 20 - 20) = 6.96743 eV 1 --> A' + e( 21 - 21) = 6.99191 eV 1 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A' + e( 22 - 23) = 7.38123 eV 2 --> A'' + e( 24 - 25) = 8.74111 eV 2 --> A' + e( 24 - 25) = 8.74111 eV 2 --> A'' + e( 26 - 26) = 8.79934 eV 1 --> A'' + e( 27 - 27) = 8.92279 eV 1 --> A' + e( 28 - 28) = 9.02342 eV 1 --> A' + e( 29 - 29) = 9.03032 eV 1 --> A'' + e( 30 - 30) = 10.06536 eV 1 --> A'' + e( 31 - 31) = 10.77311 eV 1 --> A' + e( 32 - 32) = 11.90717 eV 1 --> A'' + e( 33 - 33) = 19.14340 eV 1 --> A' + e( 34 - 34) = 19.54237 eV 1 --> A' + e( 35 - 35) = 19.89765 eV 1 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A' + e( 36 - 37) = 21.12344 eV 2 --> A'' + e( 38 - 38) = 21.17423 eV 1 --> A'' + e( 39 - 40) = 21.61356 eV 2 --> A' + e( 39 - 40) = 21.61356 eV 2 --> A'' + e( 41 - 41) = 22.07197 eV 1 --> A' + e( 42 - 42) = 22.81588 eV 1 --> A' + e( 43 - 43) = 23.36903 eV 1 --> A' + e( 44 - 44) = 23.48464 eV 1 --> A'' + e( 45 - 46) = 23.54032 eV 2 --> A' + e( 45 - 46) = 23.54032 eV 2 --> A'' + e( 47 - 47) = 24.15412 eV 1 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A' + e( 48 - 49) = 24.24027 eV 2 --> A'' + e( 50 - 51) = 25.03599 eV 2 --> A' + e( 50 - 51) = 25.03599 eV 2 --> A'' + e( 52 - 52) = 25.23581 eV 1 --> A' + e( 53 - 53) = 25.24484 eV 1 --> A'' + e( 54 - 54) = 25.97468 eV 1 --> A' + e( 55 - 55) = 26.08380 eV 1 --> A'' + e( 56 - 57) = 26.30323 eV 2 --> A' + e( 56 - 57) = 26.30323 eV 2 --> A'' + e( 58 - 58) = 27.16781 eV 1 --> A' + e( 59 - 59) = 27.24271 eV 1 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A' + e( 60 - 61) = 27.34118 eV 2 --> A'' + e( 62 - 63) = 27.91700 eV 2 --> A' + e( 62 - 63) = 27.91700 eV 2 --> A'' + e( 64 - 64) = 28.01685 eV 1 --> A' + e( 65 - 65) = 30.67495 eV 1 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A' + e( 66 - 67) = 31.98131 eV 2 --> A'' + e( 68 - 68) = 33.76849 eV 1 --> A'' + e( 69 - 70) = 33.96268 eV 2 --> A' + e( 69 - 70) = 33.96268 eV 2 --> A'' + e( 71 - 71) = 33.99478 eV 1 --> A' + e( 72 - 72) = 34.47859 eV 1 --> A' + e( 73 - 73) = 34.68337 eV 1 --> A' + e( 74 - 74) = 34.80521 eV 1 --> A' + e( 75 - 75) = 35.43562 eV 1 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A' + e( 76 - 77) = 35.63281 eV 2 --> A'' + e( 78 - 79) = 36.78629 eV 2 --> A' + e( 78 - 79) = 36.78629 eV 2 --> A'' + e( 80 - 80) = 36.95277 eV 1 --> A' + e( 81 - 81) = 37.27002 eV 1 --> A'' + e( 82 - 82) = 38.21872 eV 1 --> A' + e( 83 - 83) = 39.68383 eV 1 --> A'' + e( 84 - 85) = 40.40043 eV 2 --> A' + e( 84 - 85) = 40.40043 eV 2 --> A'' + e( 86 - 87) = 40.95927 eV 2 --> A' + e( 86 - 87) = 40.95927 eV 2 --> A'' + e( 88 - 88) = 41.50931 eV 1 --> A' + e( 89 - 89) = 41.74880 eV 1 --> A'' + e( 90 - 90) = 43.49412 eV 1 --> A' + e( 91 - 91) = 43.56640 eV 1 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A' + e( 92 - 93) = 44.86933 eV 2 --> A'' + e( 94 - 95) = 45.88417 eV 2 --> A' + e( 94 - 95) = 45.88417 eV 2 --> A'' + e( 96 - 96) = 46.63475 eV 1 --> A' + e( 97 - 97) = 47.93186 eV 1 --> A' + e( 98 - 98) = 49.96786 eV 1 --> A'' + e( 99 -100) = 50.62773 eV 2 --> A' + e( 99 -100) = 50.62773 eV 2 --> A'' + e(101 -101) = 50.84043 eV 1 --> A'' + e(102 -102) = 52.47323 eV 1 --> A'' + e(103 -103) = 52.98105 eV 1 --> A' + e(104 -105) = 53.19796 eV 2 --> A' + e(104 -105) = 53.19796 eV 2 --> A'' + e(106 -107) = 53.34273 eV 2 --> A' + e(106 -107) = 53.34273 eV 2 --> A'' + e(108 -108) = 53.45289 eV 1 --> A'' + e(109 -109) = 53.62686 eV 1 --> A' + e(110 -110) = 53.82599 eV 1 --> A' + e(111 -111) = 53.93564 eV 1 --> A'' + e(112 -112) = 54.16785 eV 1 --> A' + e(113 -114) = 54.94418 eV 2 --> A' + e(113 -114) = 54.94418 eV 2 --> A'' + e(115 -116) = 55.53901 eV 2 --> A' + e(115 -116) = 55.53901 eV 2 --> A'' + e(117 -117) = 56.20856 eV 1 --> A' + e(118 -118) = 56.57013 eV 1 --> A' + e(119 -119) = 56.68829 eV 1 --> A' + e(120 -120) = 56.69660 eV 1 --> A'' + e(121 -121) = 57.76039 eV 1 --> A'' + e(122 -123) = 57.78960 eV 2 --> A' + e(122 -123) = 57.78960 eV 2 --> A'' + e(124 -125) = 58.05092 eV 2 --> A' + e(124 -125) = 58.05092 eV 2 --> A'' + e(126 -126) = 58.11766 eV 1 --> A' + e(127 -127) = 58.13122 eV 1 --> A' + e(128 -128) = 58.23384 eV 1 --> A' + e(129 -129) = 60.41035 eV 1 --> A' + e(130 -130) = 60.65853 eV 1 --> A' + e(131 -132) = 61.11400 eV 2 --> A' + e(131 -132) = 61.11400 eV 2 --> A'' + e(133 -133) = 62.07824 eV 1 --> A' + e(134 -135) = 63.19385 eV 2 --> A' + e(134 -135) = 63.19385 eV 2 --> A'' + e(136 -137) = 63.43597 eV 2 --> A' + e(136 -137) = 63.43597 eV 2 --> A'' + e(138 -138) = 63.60600 eV 1 --> A'' + e(139 -140) = 65.78911 eV 2 --> A' + e(139 -140) = 65.78911 eV 2 --> A'' + e(141 -141) = 66.59530 eV 1 --> A'' + e(142 -142) = 66.61884 eV 1 --> A' + e(143 -144) = 66.66956 eV 2 --> A' + e(143 -144) = 66.66956 eV 2 --> A'' + e(145 -145) = 66.89472 eV 1 --> A'' + e(146 -147) = 67.03544 eV 2 --> A' + e(146 -147) = 67.03544 eV 2 --> A'' + e(148 -148) = 67.61247 eV 1 --> A' + e(149 -150) = 68.85912 eV 2 --> A' + e(149 -150) = 68.85912 eV 2 --> A'' + e(151 -152) = 69.37338 eV 2 --> A' + e(151 -152) = 69.37338 eV 2 --> A'' + e(153 -153) = 70.06242 eV 1 --> A'' + e(154 -154) = 71.00987 eV 1 --> A' + e(155 -156) = 71.04268 eV 2 --> A' + e(155 -156) = 71.04268 eV 2 --> A'' + e(157 -157) = 71.36308 eV 1 --> A' + e(158 -159) = 71.71257 eV 2 --> A' + e(158 -159) = 71.71257 eV 2 --> A'' + e(160 -160) = 71.73544 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34583, 0.34583, 0.05833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.90154 eV 1 --> A' + e( 2 - 2) = -5.89999 eV 1 --> A' + e( 3 - 3) = -4.85609 eV 1 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A' + e( 4 - 5) = -3.20004 eV 2 --> A'' + e( 6 - 6) = -0.91054 eV 1 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A' + e( 7 - 8) = -0.49346 eV 2 --> A'' + e( 9 - 10) = 1.83502 eV 2 --> A' + e( 9 - 10) = 1.83502 eV 2 --> A'' + e( 11 - 11) = 2.23425 eV 1 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A' + e( 12 - 13) = 4.34156 eV 2 --> A'' + e( 14 - 14) = 4.46865 eV 1 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A' + e( 15 - 16) = 5.33725 eV 2 --> A'' + e( 17 - 17) = 5.90602 eV 1 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A' + e( 18 - 19) = 6.35974 eV 2 --> A'' + e( 20 - 20) = 6.97994 eV 1 --> A' + e( 21 - 21) = 7.00332 eV 1 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A' + e( 22 - 23) = 7.30455 eV 2 --> A'' + e( 24 - 24) = 8.75910 eV 1 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A' + e( 25 - 26) = 8.79926 eV 2 --> A'' + e( 27 - 27) = 8.83052 eV 1 --> A'' + e( 28 - 28) = 9.07425 eV 1 --> A'' + e( 29 - 29) = 9.12763 eV 1 --> A' + e( 30 - 30) = 9.98435 eV 1 --> A'' + e( 31 - 31) = 10.66385 eV 1 --> A' + e( 32 - 32) = 11.88132 eV 1 --> A'' + e( 33 - 33) = 19.11411 eV 1 --> A' + e( 34 - 34) = 19.45926 eV 1 --> A' + e( 35 - 35) = 19.92781 eV 1 --> A' + e( 36 - 36) = 21.21960 eV 1 --> A'' + e( 37 - 38) = 21.23045 eV 2 --> A' + e( 37 - 38) = 21.23045 eV 2 --> A'' + e( 39 - 40) = 21.76905 eV 2 --> A' + e( 39 - 40) = 21.76905 eV 2 --> A'' + e( 41 - 41) = 22.07883 eV 1 --> A' + e( 42 - 42) = 22.90742 eV 1 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A' + e( 43 - 44) = 23.44949 eV 2 --> A'' + e( 45 - 45) = 23.50876 eV 1 --> A' + e( 46 - 46) = 23.62002 eV 1 --> A'' + e( 47 - 48) = 24.14982 eV 2 --> A' + e( 47 - 48) = 24.14982 eV 2 --> A'' + e( 49 - 49) = 24.18479 eV 1 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A' + e( 50 - 51) = 25.06473 eV 2 --> A'' + e( 52 - 52) = 25.15467 eV 1 --> A' + e( 53 - 53) = 25.17288 eV 1 --> A'' + e( 54 - 54) = 25.80285 eV 1 --> A' + e( 55 - 55) = 26.03826 eV 1 --> A'' + e( 56 - 57) = 26.36949 eV 2 --> A' + e( 56 - 57) = 26.36949 eV 2 --> A'' + e( 58 - 58) = 27.20673 eV 1 --> A' + e( 59 - 59) = 27.25466 eV 1 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A' + e( 60 - 61) = 27.32649 eV 2 --> A'' + e( 62 - 63) = 27.83704 eV 2 --> A' + e( 62 - 63) = 27.83704 eV 2 --> A'' + e( 64 - 64) = 28.06498 eV 1 --> A' + e( 65 - 65) = 30.55855 eV 1 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A' + e( 66 - 67) = 31.97796 eV 2 --> A'' + e( 68 - 68) = 33.72294 eV 1 --> A'' + e( 69 - 70) = 33.93508 eV 2 --> A' + e( 69 - 70) = 33.93508 eV 2 --> A'' + e( 71 - 71) = 33.98761 eV 1 --> A' + e( 72 - 72) = 34.49010 eV 1 --> A' + e( 73 - 73) = 34.60868 eV 1 --> A' + e( 74 - 74) = 34.86172 eV 1 --> A' + e( 75 - 75) = 35.42162 eV 1 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A' + e( 76 - 77) = 35.57378 eV 2 --> A'' + e( 78 - 79) = 36.74599 eV 2 --> A' + e( 78 - 79) = 36.74599 eV 2 --> A'' + e( 80 - 80) = 36.97199 eV 1 --> A' + e( 81 - 81) = 37.13333 eV 1 --> A'' + e( 82 - 82) = 38.24473 eV 1 --> A' + e( 83 - 83) = 39.87441 eV 1 --> A'' + e( 84 - 85) = 40.28541 eV 2 --> A' + e( 84 - 85) = 40.28541 eV 2 --> A'' + e( 86 - 87) = 41.01682 eV 2 --> A' + e( 86 - 87) = 41.01682 eV 2 --> A'' + e( 88 - 88) = 41.68298 eV 1 --> A'' + e( 89 - 89) = 41.71370 eV 1 --> A' + e( 90 - 90) = 43.46834 eV 1 --> A' + e( 91 - 91) = 43.89746 eV 1 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A' + e( 92 - 93) = 44.89851 eV 2 --> A'' + e( 94 - 95) = 46.03828 eV 2 --> A' + e( 94 - 95) = 46.03828 eV 2 --> A'' + e( 96 - 96) = 46.71959 eV 1 --> A' + e( 97 - 97) = 47.71868 eV 1 --> A' + e( 98 - 98) = 49.89091 eV 1 --> A'' + e( 99 -100) = 50.51711 eV 2 --> A' + e( 99 -100) = 50.51711 eV 2 --> A'' + e(101 -101) = 50.87901 eV 1 --> A'' + e(102 -102) = 52.33979 eV 1 --> A'' + e(103 -103) = 52.93869 eV 1 --> A' + e(104 -105) = 53.30367 eV 2 --> A' + e(104 -105) = 53.30367 eV 2 --> A'' + e(106 -106) = 53.44546 eV 1 --> A' + e(107 -108) = 53.46714 eV 2 --> A' + e(107 -108) = 53.46714 eV 2 --> A'' + e(109 -109) = 53.58994 eV 1 --> A'' + e(110 -110) = 53.76720 eV 1 --> A' + e(111 -111) = 53.84331 eV 1 --> A'' + e(112 -112) = 54.11248 eV 1 --> A' + e(113 -114) = 54.99771 eV 2 --> A' + e(113 -114) = 54.99771 eV 2 --> A'' + e(115 -116) = 55.41105 eV 2 --> A' + e(115 -116) = 55.41105 eV 2 --> A'' + e(117 -117) = 56.11049 eV 1 --> A' + e(118 -118) = 56.29040 eV 1 --> A' + e(119 -119) = 56.62640 eV 1 --> A' + e(120 -120) = 56.91308 eV 1 --> A'' + e(121 -121) = 57.77358 eV 1 --> A'' + e(122 -123) = 57.82433 eV 2 --> A' + e(122 -123) = 57.82433 eV 2 --> A'' + e(124 -125) = 58.01428 eV 2 --> A' + e(124 -125) = 58.01428 eV 2 --> A'' + e(126 -126) = 58.17079 eV 1 --> A' + e(127 -127) = 58.17846 eV 1 --> A' + e(128 -128) = 58.27360 eV 1 --> A' + e(129 -129) = 60.43184 eV 1 --> A' + e(130 -130) = 60.60466 eV 1 --> A' + e(131 -132) = 61.03699 eV 2 --> A' + e(131 -132) = 61.03699 eV 2 --> A'' + e(133 -133) = 62.39110 eV 1 --> A' + e(134 -135) = 63.23266 eV 2 --> A' + e(134 -135) = 63.23266 eV 2 --> A'' + e(136 -137) = 63.38397 eV 2 --> A' + e(136 -137) = 63.38397 eV 2 --> A'' + e(138 -138) = 63.61903 eV 1 --> A'' + e(139 -140) = 65.82386 eV 2 --> A' + e(139 -140) = 65.82386 eV 2 --> A'' + e(141 -141) = 66.62553 eV 1 --> A' + e(142 -142) = 66.72578 eV 1 --> A'' + e(143 -144) = 66.79857 eV 2 --> A' + e(143 -144) = 66.79857 eV 2 --> A'' + e(145 -146) = 67.00876 eV 2 --> A' + e(145 -146) = 67.00876 eV 2 --> A'' + e(147 -147) = 67.14679 eV 1 --> A'' + e(148 -148) = 67.27315 eV 1 --> A' + e(149 -150) = 68.80019 eV 2 --> A' + e(149 -150) = 68.80019 eV 2 --> A'' + e(151 -152) = 69.41269 eV 2 --> A' + e(151 -152) = 69.41269 eV 2 --> A'' + e(153 -153) = 69.80984 eV 1 --> A'' + e(154 -155) = 71.01119 eV 2 --> A' + e(154 -155) = 71.01119 eV 2 --> A'' + e(156 -156) = 71.14059 eV 1 --> A' + e(157 -157) = 71.28719 eV 1 --> A' + e(158 -158) = 71.62041 eV 1 --> A'' + e(159 -160) = 71.65848 eV 2 --> A' + e(159 -160) = 71.65848 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.05000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.85754 eV 1 --> A' + e( 2 - 2) = -5.85572 eV 1 --> A' + e( 3 - 3) = -4.96039 eV 1 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A' + e( 4 - 5) = -3.22957 eV 2 --> A'' + e( 6 - 6) = -0.97647 eV 1 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A' + e( 7 - 8) = -0.43138 eV 2 --> A'' + e( 9 - 10) = 1.83795 eV 2 --> A' + e( 9 - 10) = 1.83795 eV 2 --> A'' + e( 11 - 11) = 2.34961 eV 1 --> A' + e( 12 - 12) = 4.40617 eV 1 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A' + e( 13 - 14) = 4.41871 eV 2 --> A'' + e( 15 - 16) = 5.28255 eV 2 --> A' + e( 15 - 16) = 5.28255 eV 2 --> A'' + e( 17 - 17) = 6.06718 eV 1 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A' + e( 18 - 19) = 6.27765 eV 2 --> A'' + e( 20 - 20) = 6.99218 eV 1 --> A' + e( 21 - 21) = 7.01209 eV 1 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A' + e( 22 - 23) = 7.22852 eV 2 --> A'' + e( 24 - 24) = 8.59779 eV 1 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A' + e( 25 - 26) = 8.85892 eV 2 --> A'' + e( 27 - 27) = 8.86306 eV 1 --> A'' + e( 28 - 28) = 9.11986 eV 1 --> A'' + e( 29 - 29) = 9.23100 eV 1 --> A' + e( 30 - 30) = 9.90352 eV 1 --> A'' + e( 31 - 31) = 10.55136 eV 1 --> A' + e( 32 - 32) = 11.85317 eV 1 --> A'' + e( 33 - 33) = 19.08406 eV 1 --> A' + e( 34 - 34) = 19.37657 eV 1 --> A' + e( 35 - 35) = 19.95927 eV 1 --> A' + e( 36 - 36) = 21.26724 eV 1 --> A'' + e( 37 - 38) = 21.33462 eV 2 --> A' + e( 37 - 38) = 21.33462 eV 2 --> A'' + e( 39 - 40) = 21.92361 eV 2 --> A' + e( 39 - 40) = 21.92361 eV 2 --> A'' + e( 41 - 41) = 22.08379 eV 1 --> A' + e( 42 - 42) = 22.99803 eV 1 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A' + e( 43 - 44) = 23.35801 eV 2 --> A'' + e( 45 - 45) = 23.65069 eV 1 --> A' + e( 46 - 46) = 23.75700 eV 1 --> A'' + e( 47 - 48) = 24.06299 eV 2 --> A' + e( 47 - 48) = 24.06299 eV 2 --> A'' + e( 49 - 49) = 24.22055 eV 1 --> A' + e( 50 - 50) = 25.07245 eV 1 --> A' + e( 51 - 51) = 25.09853 eV 1 --> A'' + e( 52 - 53) = 25.10183 eV 2 --> A' + e( 52 - 53) = 25.10183 eV 2 --> A'' + e( 54 - 54) = 25.62837 eV 1 --> A' + e( 55 - 55) = 25.98883 eV 1 --> A'' + e( 56 - 57) = 26.43674 eV 2 --> A' + e( 56 - 57) = 26.43674 eV 2 --> A'' + e( 58 - 58) = 27.17438 eV 1 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A' + e( 59 - 60) = 27.30593 eV 2 --> A'' + e( 61 - 61) = 27.33594 eV 1 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A' + e( 62 - 63) = 27.73973 eV 2 --> A'' + e( 64 - 64) = 28.10632 eV 1 --> A' + e( 65 - 65) = 30.45467 eV 1 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A' + e( 66 - 67) = 31.98927 eV 2 --> A'' + e( 68 - 68) = 33.68309 eV 1 --> A'' + e( 69 - 70) = 33.90500 eV 2 --> A' + e( 69 - 70) = 33.90500 eV 2 --> A'' + e( 71 - 71) = 33.98494 eV 1 --> A' + e( 72 - 72) = 34.49923 eV 1 --> A' + e( 73 - 73) = 34.52998 eV 1 --> A' + e( 74 - 74) = 34.91980 eV 1 --> A' + e( 75 - 75) = 35.40832 eV 1 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A' + e( 76 - 77) = 35.51625 eV 2 --> A'' + e( 78 - 79) = 36.70531 eV 2 --> A' + e( 78 - 79) = 36.70531 eV 2 --> A'' + e( 80 - 80) = 36.99370 eV 1 --> A' + e( 81 - 81) = 37.00279 eV 1 --> A'' + e( 82 - 82) = 38.26831 eV 1 --> A' + e( 83 - 83) = 40.06608 eV 1 --> A'' + e( 84 - 85) = 40.17069 eV 2 --> A' + e( 84 - 85) = 40.17069 eV 2 --> A'' + e( 86 - 87) = 41.07664 eV 2 --> A' + e( 86 - 87) = 41.07664 eV 2 --> A'' + e( 88 - 88) = 41.61624 eV 1 --> A'' + e( 89 - 89) = 41.92380 eV 1 --> A' + e( 90 - 90) = 43.44277 eV 1 --> A' + e( 91 - 91) = 44.23207 eV 1 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A' + e( 92 - 93) = 44.92887 eV 2 --> A'' + e( 94 - 95) = 46.18574 eV 2 --> A' + e( 94 - 95) = 46.18574 eV 2 --> A'' + e( 96 - 96) = 46.79579 eV 1 --> A' + e( 97 - 97) = 47.50778 eV 1 --> A' + e( 98 - 98) = 49.81756 eV 1 --> A'' + e( 99 -100) = 50.39108 eV 2 --> A' + e( 99 -100) = 50.39108 eV 2 --> A'' + e(101 -101) = 50.82855 eV 1 --> A'' + e(102 -102) = 52.30277 eV 1 --> A'' + e(103 -103) = 52.89658 eV 1 --> A' + e(104 -104) = 53.26663 eV 1 --> A' + e(105 -106) = 53.43510 eV 2 --> A' + e(105 -106) = 53.43510 eV 2 --> A'' + e(107 -108) = 53.57419 eV 2 --> A' + e(107 -108) = 53.57419 eV 2 --> A'' + e(109 -109) = 53.69248 eV 1 --> A' + e(110 -110) = 53.71705 eV 1 --> A'' + e(111 -111) = 53.75304 eV 1 --> A'' + e(112 -112) = 54.06025 eV 1 --> A' + e(113 -114) = 55.06485 eV 2 --> A' + e(113 -114) = 55.06485 eV 2 --> A'' + e(115 -116) = 55.28404 eV 2 --> A' + e(115 -116) = 55.28404 eV 2 --> A'' + e(117 -117) = 56.00763 eV 1 --> A' + e(118 -118) = 56.03617 eV 1 --> A' + e(119 -119) = 56.56462 eV 1 --> A' + e(120 -120) = 57.13037 eV 1 --> A'' + e(121 -121) = 57.78007 eV 1 --> A'' + e(122 -123) = 57.86545 eV 2 --> A' + e(122 -123) = 57.86545 eV 2 --> A'' + e(124 -125) = 57.97266 eV 2 --> A' + e(124 -125) = 57.97266 eV 2 --> A'' + e(126 -126) = 58.21543 eV 1 --> A' + e(127 -127) = 58.23902 eV 1 --> A' + e(128 -128) = 58.31599 eV 1 --> A' + e(129 -129) = 60.19414 eV 1 --> A' + e(130 -130) = 60.80381 eV 1 --> A' + e(131 -132) = 60.95417 eV 2 --> A' + e(131 -132) = 60.95417 eV 2 --> A'' + e(133 -133) = 62.70758 eV 1 --> A' + e(134 -135) = 63.27601 eV 2 --> A' + e(134 -135) = 63.27601 eV 2 --> A'' + e(136 -137) = 63.33149 eV 2 --> A' + e(136 -137) = 63.33149 eV 2 --> A'' + e(138 -138) = 63.64061 eV 1 --> A'' + e(139 -140) = 65.80623 eV 2 --> A' + e(139 -140) = 65.80623 eV 2 --> A'' + e(141 -141) = 66.65100 eV 1 --> A' + e(142 -142) = 66.86102 eV 1 --> A'' + e(143 -143) = 66.92155 eV 1 --> A' + e(144 -145) = 66.92811 eV 2 --> A' + e(144 -145) = 66.92811 eV 2 --> A'' + e(146 -147) = 67.03292 eV 2 --> A' + e(146 -147) = 67.03292 eV 2 --> A'' + e(148 -148) = 67.38354 eV 1 --> A'' + e(149 -150) = 68.73045 eV 2 --> A' + e(149 -150) = 68.73045 eV 2 --> A'' + e(151 -152) = 69.41861 eV 2 --> A' + e(151 -152) = 69.41861 eV 2 --> A'' + e(153 -153) = 69.54658 eV 1 --> A'' + e(154 -155) = 71.00395 eV 2 --> A' + e(154 -155) = 71.00395 eV 2 --> A'' + e(156 -156) = 71.21414 eV 1 --> A' + e(157 -157) = 71.26742 eV 1 --> A' + e(158 -158) = 71.50280 eV 1 --> A'' + e(159 -160) = 71.61125 eV 2 --> A' + e(159 -160) = 71.61125 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35417, 0.35417, 0.04167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.81170 eV 1 --> A' + e( 2 - 2) = -5.80960 eV 1 --> A' + e( 3 - 3) = -5.06304 eV 1 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A' + e( 4 - 5) = -3.25723 eV 2 --> A'' + e( 6 - 6) = -1.04546 eV 1 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A' + e( 7 - 8) = -0.37131 eV 2 --> A'' + e( 9 - 10) = 1.84412 eV 2 --> A' + e( 9 - 10) = 1.84412 eV 2 --> A'' + e( 11 - 11) = 2.46428 eV 1 --> A' + e( 12 - 12) = 4.35129 eV 1 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A' + e( 13 - 14) = 4.49160 eV 2 --> A'' + e( 15 - 16) = 5.22837 eV 2 --> A' + e( 15 - 16) = 5.22837 eV 2 --> A'' + e( 17 - 18) = 6.19794 eV 2 --> A' + e( 17 - 18) = 6.19794 eV 2 --> A'' + e( 19 - 19) = 6.22921 eV 1 --> A' + e( 20 - 20) = 7.00401 eV 1 --> A' + e( 21 - 21) = 7.01676 eV 1 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A' + e( 22 - 23) = 7.15346 eV 2 --> A'' + e( 24 - 24) = 8.43987 eV 1 --> A' + e( 25 - 25) = 8.89715 eV 1 --> A'' + e( 26 - 27) = 8.92012 eV 2 --> A' + e( 26 - 27) = 8.92012 eV 2 --> A'' + e( 28 - 28) = 9.16714 eV 1 --> A'' + e( 29 - 29) = 9.33345 eV 1 --> A' + e( 30 - 30) = 9.82297 eV 1 --> A'' + e( 31 - 31) = 10.43599 eV 1 --> A' + e( 32 - 32) = 11.82288 eV 1 --> A'' + e( 33 - 33) = 19.05335 eV 1 --> A' + e( 34 - 34) = 19.29443 eV 1 --> A' + e( 35 - 35) = 19.99210 eV 1 --> A' + e( 36 - 36) = 21.31684 eV 1 --> A'' + e( 37 - 38) = 21.43605 eV 2 --> A' + e( 37 - 38) = 21.43605 eV 2 --> A'' + e( 39 - 40) = 22.07508 eV 2 --> A' + e( 39 - 40) = 22.07508 eV 2 --> A'' + e( 41 - 41) = 22.08688 eV 1 --> A' + e( 42 - 42) = 23.08717 eV 1 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A' + e( 43 - 44) = 23.26777 eV 2 --> A'' + e( 45 - 45) = 23.79448 eV 1 --> A' + e( 46 - 46) = 23.89544 eV 1 --> A'' + e( 47 - 48) = 23.98170 eV 2 --> A' + e( 47 - 48) = 23.98170 eV 2 --> A'' + e( 49 - 49) = 24.26111 eV 1 --> A' + e( 50 - 50) = 24.98923 eV 1 --> A' + e( 51 - 51) = 25.02179 eV 1 --> A'' + e( 52 - 53) = 25.14811 eV 2 --> A' + e( 52 - 53) = 25.14811 eV 2 --> A'' + e( 54 - 54) = 25.45181 eV 1 --> A' + e( 55 - 55) = 25.93548 eV 1 --> A'' + e( 56 - 57) = 26.50474 eV 2 --> A' + e( 56 - 57) = 26.50474 eV 2 --> A'' + e( 58 - 58) = 27.14559 eV 1 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A' + e( 59 - 60) = 27.28020 eV 2 --> A'' + e( 61 - 61) = 27.41125 eV 1 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A' + e( 62 - 63) = 27.62640 eV 2 --> A'' + e( 64 - 64) = 28.14137 eV 1 --> A' + e( 65 - 65) = 30.36698 eV 1 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A' + e( 66 - 67) = 32.01445 eV 2 --> A'' + e( 68 - 68) = 33.64908 eV 1 --> A'' + e( 69 - 70) = 33.87319 eV 2 --> A' + e( 69 - 70) = 33.87319 eV 2 --> A'' + e( 71 - 71) = 33.98643 eV 1 --> A' + e( 72 - 72) = 34.44892 eV 1 --> A' + e( 73 - 73) = 34.50556 eV 1 --> A' + e( 74 - 74) = 34.97929 eV 1 --> A' + e( 75 - 75) = 35.39438 eV 1 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A' + e( 76 - 77) = 35.46302 eV 2 --> A'' + e( 78 - 79) = 36.66435 eV 2 --> A' + e( 78 - 79) = 36.66435 eV 2 --> A'' + e( 80 - 80) = 36.87865 eV 1 --> A'' + e( 81 - 81) = 37.01786 eV 1 --> A' + e( 82 - 82) = 38.29173 eV 1 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A' + e( 83 - 84) = 40.05999 eV 2 --> A'' + e( 85 - 85) = 40.25871 eV 1 --> A'' + e( 86 - 87) = 41.13854 eV 2 --> A' + e( 86 - 87) = 41.13854 eV 2 --> A'' + e( 88 - 88) = 41.54931 eV 1 --> A'' + e( 89 - 89) = 42.13941 eV 1 --> A' + e( 90 - 90) = 43.41736 eV 1 --> A' + e( 91 - 91) = 44.56968 eV 1 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A' + e( 92 - 93) = 44.96010 eV 2 --> A'' + e( 94 - 95) = 46.32370 eV 2 --> A' + e( 94 - 95) = 46.32370 eV 2 --> A'' + e( 96 - 96) = 46.86166 eV 1 --> A' + e( 97 - 97) = 47.29904 eV 1 --> A' + e( 98 - 98) = 49.74776 eV 1 --> A'' + e( 99 -100) = 50.25884 eV 2 --> A' + e( 99 -100) = 50.25884 eV 2 --> A'' + e(101 -101) = 50.68975 eV 1 --> A'' + e(102 -102) = 52.36058 eV 1 --> A'' + e(103 -103) = 52.85487 eV 1 --> A' + e(104 -104) = 53.09334 eV 1 --> A' + e(105 -106) = 53.58667 eV 2 --> A' + e(105 -106) = 53.58667 eV 2 --> A'' + e(107 -107) = 53.59526 eV 1 --> A' + e(108 -110) = 53.66492 eV 3 --> A' + e(108 -110) = 53.66492 eV 3 --> 2 A'' + e(111 -111) = 53.83347 eV 1 --> A'' + e(112 -112) = 54.01055 eV 1 --> A' + e(113 -114) = 55.14380 eV 2 --> A' + e(113 -114) = 55.14380 eV 2 --> A'' + e(115 -116) = 55.15964 eV 2 --> A' + e(115 -116) = 55.15964 eV 2 --> A'' + e(117 -117) = 55.81474 eV 1 --> A' + e(118 -118) = 55.90058 eV 1 --> A' + e(119 -119) = 56.50334 eV 1 --> A' + e(120 -120) = 57.34581 eV 1 --> A'' + e(121 -121) = 57.78206 eV 1 --> A'' + e(122 -123) = 57.91344 eV 2 --> A' + e(122 -123) = 57.91344 eV 2 --> A'' + e(124 -125) = 57.92743 eV 2 --> A' + e(124 -125) = 57.92743 eV 2 --> A'' + e(126 -126) = 58.26551 eV 1 --> A' + e(127 -127) = 58.29932 eV 1 --> A' + e(128 -128) = 58.36025 eV 1 --> A' + e(129 -129) = 59.94715 eV 1 --> A' + e(130 -131) = 60.86659 eV 2 --> A' + e(130 -131) = 60.86659 eV 2 --> A'' + e(132 -132) = 61.00735 eV 1 --> A' + e(133 -133) = 63.02723 eV 1 --> A' + e(134 -135) = 63.27749 eV 2 --> A' + e(134 -135) = 63.27749 eV 2 --> A'' + e(136 -137) = 63.32403 eV 2 --> A' + e(136 -137) = 63.32403 eV 2 --> A'' + e(138 -138) = 63.67129 eV 1 --> A'' + e(139 -140) = 65.74126 eV 2 --> A' + e(139 -140) = 65.74126 eV 2 --> A'' + e(141 -141) = 66.55996 eV 1 --> A' + e(142 -142) = 66.69351 eV 1 --> A' + e(143 -143) = 67.00121 eV 1 --> A'' + e(144 -145) = 67.05924 eV 2 --> A' + e(144 -145) = 67.05924 eV 2 --> A'' + e(146 -147) = 67.10260 eV 2 --> A' + e(146 -147) = 67.10260 eV 2 --> A'' + e(148 -148) = 67.60477 eV 1 --> A'' + e(149 -150) = 68.65227 eV 2 --> A' + e(149 -150) = 68.65227 eV 2 --> A'' + e(151 -151) = 69.27331 eV 1 --> A'' + e(152 -153) = 69.39424 eV 2 --> A' + e(152 -153) = 69.39424 eV 2 --> A'' + e(154 -155) = 71.01389 eV 2 --> A' + e(154 -155) = 71.01389 eV 2 --> A'' + e(156 -156) = 71.14391 eV 1 --> A' + e(157 -157) = 71.38346 eV 1 --> A'' + e(158 -158) = 71.39089 eV 1 --> A' + e(159 -160) = 71.57834 eV 2 --> A' + e(159 -160) = 71.57834 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.35833, 0.03333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.76404 eV 1 --> A' + e( 2 - 2) = -5.76161 eV 1 --> A' + e( 3 - 3) = -5.16404 eV 1 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A' + e( 4 - 5) = -3.28317 eV 2 --> A'' + e( 6 - 6) = -1.11670 eV 1 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A' + e( 7 - 8) = -0.31337 eV 2 --> A'' + e( 9 - 10) = 1.85352 eV 2 --> A' + e( 9 - 10) = 1.85352 eV 2 --> A'' + e( 11 - 11) = 2.57535 eV 1 --> A' + e( 12 - 12) = 4.30599 eV 1 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A' + e( 13 - 14) = 4.55792 eV 2 --> A'' + e( 15 - 16) = 5.17492 eV 2 --> A' + e( 15 - 16) = 5.17492 eV 2 --> A'' + e( 17 - 18) = 6.12326 eV 2 --> A' + e( 17 - 18) = 6.12326 eV 2 --> A'' + e( 19 - 19) = 6.39207 eV 1 --> A' + e( 20 - 20) = 7.01517 eV 1 --> A' + e( 21 - 21) = 7.01528 eV 1 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A' + e( 22 - 23) = 7.08000 eV 2 --> A'' + e( 24 - 24) = 8.28889 eV 1 --> A' + e( 25 - 25) = 8.93229 eV 1 --> A'' + e( 26 - 27) = 8.98238 eV 2 --> A' + e( 26 - 27) = 8.98238 eV 2 --> A'' + e( 28 - 28) = 9.21608 eV 1 --> A'' + e( 29 - 29) = 9.43493 eV 1 --> A' + e( 30 - 30) = 9.74283 eV 1 --> A'' + e( 31 - 31) = 10.31998 eV 1 --> A' + e( 32 - 32) = 11.79070 eV 1 --> A'' + e( 33 - 33) = 19.02215 eV 1 --> A' + e( 34 - 34) = 19.21306 eV 1 --> A' + e( 35 - 35) = 20.02615 eV 1 --> A' + e( 36 - 36) = 21.36809 eV 1 --> A'' + e( 37 - 38) = 21.53443 eV 2 --> A' + e( 37 - 38) = 21.53443 eV 2 --> A'' + e( 39 - 39) = 22.08834 eV 1 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A' + e( 40 - 41) = 22.22072 eV 2 --> A'' + e( 42 - 42) = 23.17623 eV 1 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A' + e( 43 - 44) = 23.17833 eV 2 --> A'' + e( 45 - 46) = 23.90936 eV 2 --> A' + e( 45 - 46) = 23.90936 eV 2 --> A'' + e( 47 - 47) = 23.94038 eV 1 --> A' + e( 48 - 48) = 24.03525 eV 1 --> A'' + e( 49 - 49) = 24.30608 eV 1 --> A' + e( 50 - 50) = 24.90519 eV 1 --> A' + e( 51 - 51) = 24.94268 eV 1 --> A'' + e( 52 - 53) = 25.20235 eV 2 --> A' + e( 52 - 53) = 25.20235 eV 2 --> A'' + e( 54 - 54) = 25.27399 eV 1 --> A' + e( 55 - 55) = 25.87818 eV 1 --> A'' + e( 56 - 57) = 26.57329 eV 2 --> A' + e( 56 - 57) = 26.57329 eV 2 --> A'' + e( 58 - 58) = 27.12083 eV 1 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A' + e( 59 - 60) = 27.24887 eV 2 --> A'' + e( 61 - 61) = 27.48007 eV 1 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A' + e( 62 - 63) = 27.49997 eV 2 --> A'' + e( 64 - 64) = 28.16103 eV 1 --> A' + e( 65 - 65) = 30.29756 eV 1 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A' + e( 66 - 67) = 32.05277 eV 2 --> A'' + e( 68 - 68) = 33.62103 eV 1 --> A'' + e( 69 - 70) = 33.83959 eV 2 --> A' + e( 69 - 70) = 33.83959 eV 2 --> A'' + e( 71 - 71) = 33.99178 eV 1 --> A' + e( 72 - 72) = 34.36675 eV 1 --> A' + e( 73 - 73) = 34.50915 eV 1 --> A' + e( 74 - 74) = 35.04009 eV 1 --> A' + e( 75 - 75) = 35.37889 eV 1 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A' + e( 76 - 77) = 35.41333 eV 2 --> A'' + e( 78 - 79) = 36.62503 eV 2 --> A' + e( 78 - 79) = 36.62503 eV 2 --> A'' + e( 80 - 80) = 36.76098 eV 1 --> A'' + e( 81 - 81) = 37.04447 eV 1 --> A' + e( 82 - 82) = 38.31057 eV 1 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A' + e( 83 - 84) = 39.95149 eV 2 --> A'' + e( 85 - 85) = 40.45221 eV 1 --> A'' + e( 86 - 87) = 41.20320 eV 2 --> A' + e( 86 - 87) = 41.20320 eV 2 --> A'' + e( 88 - 88) = 41.48285 eV 1 --> A'' + e( 89 - 89) = 42.36035 eV 1 --> A' + e( 90 - 90) = 43.39209 eV 1 --> A' + e( 91 - 91) = 44.90996 eV 1 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A' + e( 92 - 93) = 44.99186 eV 2 --> A'' + e( 94 - 95) = 46.44863 eV 2 --> A' + e( 94 - 95) = 46.44863 eV 2 --> A'' + e( 96 - 96) = 46.91530 eV 1 --> A' + e( 97 - 97) = 47.09294 eV 1 --> A' + e( 98 - 98) = 49.68147 eV 1 --> A'' + e( 99 -100) = 50.12892 eV 2 --> A' + e( 99 -100) = 50.12892 eV 2 --> A'' + e(101 -101) = 50.48847 eV 1 --> A'' + e(102 -102) = 52.48656 eV 1 --> A'' + e(103 -103) = 52.81430 eV 1 --> A' + e(104 -104) = 52.92842 eV 1 --> A' + e(105 -105) = 53.46934 eV 1 --> A' + e(106 -106) = 53.57946 eV 1 --> A'' + e(107 -108) = 53.74177 eV 2 --> A' + e(107 -108) = 53.74177 eV 2 --> A'' + e(109 -110) = 53.75058 eV 2 --> A' + e(109 -110) = 53.75058 eV 2 --> A'' + e(111 -111) = 53.93850 eV 1 --> A'' + e(112 -112) = 53.96284 eV 1 --> A' + e(113 -114) = 55.03927 eV 2 --> A' + e(113 -114) = 55.03927 eV 2 --> A'' + e(115 -116) = 55.23189 eV 2 --> A' + e(115 -116) = 55.23189 eV 2 --> A'' + e(117 -117) = 55.63271 eV 1 --> A' + e(118 -118) = 55.79003 eV 1 --> A' + e(119 -119) = 56.44356 eV 1 --> A' + e(120 -120) = 57.54656 eV 1 --> A'' + e(121 -121) = 57.79200 eV 1 --> A'' + e(122 -123) = 57.87832 eV 2 --> A' + e(122 -123) = 57.87832 eV 2 --> A'' + e(124 -125) = 57.96895 eV 2 --> A' + e(124 -125) = 57.96895 eV 2 --> A'' + e(126 -126) = 58.31944 eV 1 --> A' + e(127 -127) = 58.35940 eV 1 --> A' + e(128 -128) = 58.40594 eV 1 --> A' + e(129 -129) = 59.69004 eV 1 --> A' + e(130 -131) = 60.77542 eV 2 --> A' + e(130 -131) = 60.77542 eV 2 --> A'' + e(132 -132) = 61.21515 eV 1 --> A' + e(133 -134) = 63.22177 eV 2 --> A' + e(133 -134) = 63.22177 eV 2 --> A'' + e(135 -135) = 63.35009 eV 1 --> A' + e(136 -137) = 63.37616 eV 2 --> A' + e(136 -137) = 63.37616 eV 2 --> A'' + e(138 -138) = 63.71157 eV 1 --> A'' + e(139 -140) = 65.64290 eV 2 --> A' + e(139 -140) = 65.64290 eV 2 --> A'' + e(141 -141) = 66.19022 eV 1 --> A' + e(142 -142) = 66.75111 eV 1 --> A' + e(143 -143) = 67.14656 eV 1 --> A'' + e(144 -145) = 67.19131 eV 2 --> A' + e(144 -145) = 67.19131 eV 2 --> A'' + e(146 -147) = 67.20241 eV 2 --> A' + e(146 -147) = 67.20241 eV 2 --> A'' + e(148 -148) = 67.80848 eV 1 --> A'' + e(149 -150) = 68.57068 eV 2 --> A' + e(149 -150) = 68.57068 eV 2 --> A'' + e(151 -151) = 68.99077 eV 1 --> A'' + e(152 -153) = 69.34534 eV 2 --> A' + e(152 -153) = 69.34534 eV 2 --> A'' + e(154 -155) = 71.02425 eV 2 --> A' + e(154 -155) = 71.02425 eV 2 --> A'' + e(156 -156) = 71.07693 eV 1 --> A' + e(157 -157) = 71.26331 eV 1 --> A'' + e(158 -158) = 71.51132 eV 1 --> A' + e(159 -160) = 71.57009 eV 2 --> A' + e(159 -160) = 71.57009 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36250, 0.36250, 0.02500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.71455 eV 1 --> A' + e( 2 - 2) = -5.71176 eV 1 --> A' + e( 3 - 3) = -5.26325 eV 1 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A' + e( 4 - 5) = -3.30756 eV 2 --> A'' + e( 6 - 6) = -1.18953 eV 1 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A' + e( 7 - 8) = -0.25790 eV 2 --> A'' + e( 9 - 10) = 1.86572 eV 2 --> A' + e( 9 - 10) = 1.86572 eV 2 --> A'' + e( 11 - 11) = 2.67956 eV 1 --> A' + e( 12 - 12) = 4.27292 eV 1 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A' + e( 13 - 14) = 4.61505 eV 2 --> A'' + e( 15 - 16) = 5.12221 eV 2 --> A' + e( 15 - 16) = 5.12221 eV 2 --> A'' + e( 17 - 18) = 6.05642 eV 2 --> A' + e( 17 - 18) = 6.05642 eV 2 --> A'' + e( 19 - 19) = 6.55569 eV 1 --> A' + e( 20 - 20) = 7.00422 eV 1 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A' + e( 21 - 22) = 7.00756 eV 2 --> A'' + e( 23 - 23) = 7.02579 eV 1 --> A' + e( 24 - 24) = 8.14569 eV 1 --> A' + e( 25 - 25) = 8.96869 eV 1 --> A'' + e( 26 - 27) = 9.04531 eV 2 --> A' + e( 26 - 27) = 9.04531 eV 2 --> A'' + e( 28 - 28) = 9.26667 eV 1 --> A'' + e( 29 - 29) = 9.53583 eV 1 --> A' + e( 30 - 30) = 9.66309 eV 1 --> A'' + e( 31 - 31) = 10.19986 eV 1 --> A' + e( 32 - 32) = 11.75666 eV 1 --> A'' + e( 33 - 33) = 18.99130 eV 1 --> A' + e( 34 - 34) = 19.13231 eV 1 --> A' + e( 35 - 35) = 20.06148 eV 1 --> A' + e( 36 - 36) = 21.42070 eV 1 --> A'' + e( 37 - 38) = 21.62771 eV 2 --> A' + e( 37 - 38) = 21.62771 eV 2 --> A'' + e( 39 - 39) = 22.08790 eV 1 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A' + e( 40 - 41) = 22.35537 eV 2 --> A'' + e( 42 - 43) = 23.08988 eV 2 --> A' + e( 42 - 43) = 23.08988 eV 2 --> A'' + e( 44 - 44) = 23.26091 eV 1 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A' + e( 45 - 46) = 23.84720 eV 2 --> A'' + e( 47 - 47) = 24.08665 eV 1 --> A' + e( 48 - 48) = 24.17618 eV 1 --> A'' + e( 49 - 49) = 24.35486 eV 1 --> A' + e( 50 - 50) = 24.82078 eV 1 --> A' + e( 51 - 51) = 24.86226 eV 1 --> A'' + e( 52 - 52) = 25.09516 eV 1 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A' + e( 53 - 54) = 25.26450 eV 2 --> A'' + e( 55 - 55) = 25.81695 eV 1 --> A'' + e( 56 - 57) = 26.64142 eV 2 --> A' + e( 56 - 57) = 26.64142 eV 2 --> A'' + e( 58 - 58) = 27.10038 eV 1 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A' + e( 59 - 60) = 27.21117 eV 2 --> A'' + e( 61 - 62) = 27.35949 eV 2 --> A' + e( 61 - 62) = 27.35949 eV 2 --> A'' + e( 63 - 63) = 27.54161 eV 1 --> A' + e( 64 - 64) = 28.16616 eV 1 --> A' + e( 65 - 65) = 30.25018 eV 1 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A' + e( 66 - 67) = 32.10158 eV 2 --> A'' + e( 68 - 68) = 33.59908 eV 1 --> A'' + e( 69 - 70) = 33.80417 eV 2 --> A' + e( 69 - 70) = 33.80417 eV 2 --> A'' + e( 71 - 71) = 34.00062 eV 1 --> A' + e( 72 - 72) = 34.28524 eV 1 --> A' + e( 73 - 73) = 34.50962 eV 1 --> A' + e( 74 - 74) = 35.10198 eV 1 --> A' + e( 75 - 75) = 35.36256 eV 1 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A' + e( 76 - 77) = 35.36730 eV 2 --> A'' + e( 78 - 79) = 36.58327 eV 2 --> A' + e( 78 - 79) = 36.58327 eV 2 --> A'' + e( 80 - 80) = 36.64997 eV 1 --> A'' + e( 81 - 81) = 37.07343 eV 1 --> A' + e( 82 - 82) = 38.32709 eV 1 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A' + e( 83 - 84) = 39.84462 eV 2 --> A'' + e( 85 - 85) = 40.64644 eV 1 --> A'' + e( 86 - 87) = 41.26783 eV 2 --> A' + e( 86 - 87) = 41.26783 eV 2 --> A'' + e( 88 - 88) = 41.41761 eV 1 --> A'' + e( 89 - 89) = 42.58639 eV 1 --> A' + e( 90 - 90) = 43.36697 eV 1 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A' + e( 91 - 92) = 45.02338 eV 2 --> A'' + e( 93 - 93) = 45.25229 eV 1 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A' + e( 94 - 95) = 46.55469 eV 2 --> A'' + e( 96 - 96) = 46.88899 eV 1 --> A' + e( 97 - 97) = 46.95480 eV 1 --> A' + e( 98 - 98) = 49.61857 eV 1 --> A'' + e( 99 -100) = 50.00923 eV 2 --> A' + e( 99 -100) = 50.00923 eV 2 --> A'' + e(101 -101) = 50.25075 eV 1 --> A'' + e(102 -102) = 52.65441 eV 1 --> A'' + e(103 -103) = 52.77363 eV 1 --> A' + e(104 -104) = 52.77486 eV 1 --> A' + e(105 -105) = 53.31106 eV 1 --> A' + e(106 -106) = 53.49660 eV 1 --> A'' + e(107 -108) = 53.80726 eV 2 --> A' + e(107 -108) = 53.80726 eV 2 --> A'' + e(109 -109) = 53.91637 eV 1 --> A' + e(110 -111) = 53.92006 eV 2 --> A' + e(110 -111) = 53.92006 eV 2 --> A'' + e(112 -112) = 54.03157 eV 1 --> A'' + e(113 -114) = 54.92457 eV 2 --> A' + e(113 -114) = 54.92457 eV 2 --> A'' + e(115 -116) = 55.32503 eV 2 --> A' + e(115 -116) = 55.32503 eV 2 --> A'' + e(117 -117) = 55.49434 eV 1 --> A' + e(118 -118) = 55.67648 eV 1 --> A' + e(119 -119) = 56.38640 eV 1 --> A' + e(120 -120) = 57.66074 eV 1 --> A'' + e(121 -122) = 57.82241 eV 2 --> A' + e(121 -122) = 57.82241 eV 2 --> A'' + e(123 -123) = 57.88122 eV 1 --> A'' + e(124 -125) = 58.03053 eV 2 --> A' + e(124 -125) = 58.03053 eV 2 --> A'' + e(126 -126) = 58.37748 eV 1 --> A' + e(127 -127) = 58.41929 eV 1 --> A' + e(128 -128) = 58.45409 eV 1 --> A' + e(129 -129) = 59.42498 eV 1 --> A' + e(130 -131) = 60.68053 eV 2 --> A' + e(130 -131) = 60.68053 eV 2 --> A'' + e(132 -132) = 61.42700 eV 1 --> A' + e(133 -134) = 63.16157 eV 2 --> A' + e(133 -134) = 63.16157 eV 2 --> A'' + e(135 -136) = 63.43189 eV 2 --> A' + e(135 -136) = 63.43189 eV 2 --> A'' + e(137 -137) = 63.67476 eV 1 --> A' + e(138 -138) = 63.76183 eV 1 --> A'' + e(139 -140) = 65.52454 eV 2 --> A' + e(139 -140) = 65.52454 eV 2 --> A'' + e(141 -141) = 65.81447 eV 1 --> A' + e(142 -142) = 66.82186 eV 1 --> A' + e(143 -143) = 67.29776 eV 1 --> A'' + e(144 -145) = 67.31291 eV 2 --> A' + e(144 -145) = 67.31291 eV 2 --> A'' + e(146 -147) = 67.32266 eV 2 --> A' + e(146 -147) = 67.32266 eV 2 --> A'' + e(148 -148) = 67.99514 eV 1 --> A'' + e(149 -150) = 68.48889 eV 2 --> A' + e(149 -150) = 68.48889 eV 2 --> A'' + e(151 -151) = 68.69973 eV 1 --> A'' + e(152 -153) = 69.27892 eV 2 --> A' + e(152 -153) = 69.27892 eV 2 --> A'' + e(154 -154) = 71.01309 eV 1 --> A' + e(155 -156) = 71.01902 eV 2 --> A' + e(155 -156) = 71.01902 eV 2 --> A'' + e(157 -157) = 71.14327 eV 1 --> A'' + e(158 -159) = 71.59608 eV 2 --> A' + e(158 -159) = 71.59608 eV 2 --> A'' + e(160 -160) = 71.62885 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.36667, 0.01667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.66317 eV 1 --> A' + e( 2 - 2) = -5.65996 eV 1 --> A' + e( 3 - 3) = -5.36083 eV 1 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A' + e( 4 - 5) = -3.33017 eV 2 --> A'' + e( 6 - 6) = -1.26346 eV 1 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A' + e( 7 - 8) = -0.20461 eV 2 --> A'' + e( 9 - 10) = 1.88065 eV 2 --> A' + e( 9 - 10) = 1.88065 eV 2 --> A'' + e( 11 - 11) = 2.77301 eV 1 --> A' + e( 12 - 12) = 4.25502 eV 1 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A' + e( 13 - 14) = 4.66016 eV 2 --> A'' + e( 15 - 16) = 5.07088 eV 2 --> A' + e( 15 - 16) = 5.07088 eV 2 --> A'' + e( 17 - 18) = 6.00104 eV 2 --> A' + e( 17 - 18) = 6.00104 eV 2 --> A'' + e( 19 - 19) = 6.72019 eV 1 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A' + e( 20 - 21) = 6.93729 eV 2 --> A'' + e( 22 - 22) = 6.97987 eV 1 --> A' + e( 23 - 23) = 7.03555 eV 1 --> A' + e( 24 - 24) = 8.01596 eV 1 --> A' + e( 25 - 25) = 9.00535 eV 1 --> A'' + e( 26 - 27) = 9.10882 eV 2 --> A' + e( 26 - 27) = 9.10882 eV 2 --> A'' + e( 28 - 28) = 9.31887 eV 1 --> A'' + e( 29 - 29) = 9.58532 eV 1 --> A'' + e( 30 - 30) = 9.63523 eV 1 --> A' + e( 31 - 31) = 10.07835 eV 1 --> A' + e( 32 - 32) = 11.72099 eV 1 --> A'' + e( 33 - 33) = 18.95976 eV 1 --> A' + e( 34 - 34) = 19.05291 eV 1 --> A' + e( 35 - 35) = 20.09800 eV 1 --> A' + e( 36 - 36) = 21.47436 eV 1 --> A'' + e( 37 - 38) = 21.71606 eV 2 --> A' + e( 37 - 38) = 21.71606 eV 2 --> A'' + e( 39 - 39) = 22.08663 eV 1 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A' + e( 40 - 41) = 22.47343 eV 2 --> A'' + e( 42 - 43) = 23.00370 eV 2 --> A' + e( 42 - 43) = 23.00370 eV 2 --> A'' + e( 44 - 44) = 23.34258 eV 1 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A' + e( 45 - 46) = 23.80474 eV 2 --> A'' + e( 47 - 47) = 24.23402 eV 1 --> A' + e( 48 - 48) = 24.31813 eV 1 --> A'' + e( 49 - 49) = 24.40590 eV 1 --> A' + e( 50 - 50) = 24.73803 eV 1 --> A' + e( 51 - 51) = 24.77840 eV 1 --> A'' + e( 52 - 52) = 24.91668 eV 1 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A' + e( 53 - 54) = 25.33492 eV 2 --> A'' + e( 55 - 55) = 25.75181 eV 1 --> A'' + e( 56 - 57) = 26.70815 eV 2 --> A' + e( 56 - 57) = 26.70815 eV 2 --> A'' + e( 58 - 58) = 27.08477 eV 1 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A' + e( 59 - 60) = 27.16810 eV 2 --> A'' + e( 61 - 62) = 27.21187 eV 2 --> A' + e( 61 - 62) = 27.21187 eV 2 --> A'' + e( 63 - 63) = 27.59299 eV 1 --> A' + e( 64 - 64) = 28.15599 eV 1 --> A' + e( 65 - 65) = 30.22662 eV 1 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A' + e( 66 - 67) = 32.16152 eV 2 --> A'' + e( 68 - 68) = 33.58333 eV 1 --> A'' + e( 69 - 70) = 33.76752 eV 2 --> A' + e( 69 - 70) = 33.76752 eV 2 --> A'' + e( 71 - 71) = 34.01284 eV 1 --> A' + e( 72 - 72) = 34.20358 eV 1 --> A' + e( 73 - 73) = 34.50731 eV 1 --> A' + e( 74 - 74) = 35.16510 eV 1 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A' + e( 75 - 76) = 35.32557 eV 2 --> A'' + e( 77 - 77) = 35.34242 eV 1 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A' + e( 78 - 79) = 36.54206 eV 2 --> A'' + e( 80 - 80) = 36.54550 eV 1 --> A'' + e( 81 - 81) = 37.10533 eV 1 --> A' + e( 82 - 82) = 38.34131 eV 1 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A' + e( 83 - 84) = 39.74205 eV 2 --> A'' + e( 85 - 85) = 40.84157 eV 1 --> A'' + e( 86 - 87) = 41.33511 eV 2 --> A' + e( 86 - 87) = 41.33511 eV 2 --> A'' + e( 88 - 88) = 41.35378 eV 1 --> A'' + e( 89 - 89) = 42.81766 eV 1 --> A' + e( 90 - 90) = 43.34238 eV 1 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A' + e( 91 - 92) = 45.05504 eV 2 --> A'' + e( 93 - 93) = 45.59606 eV 1 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A' + e( 94 - 95) = 46.63719 eV 2 --> A'' + e( 96 - 96) = 46.68800 eV 1 --> A' + e( 97 - 97) = 46.97775 eV 1 --> A' + e( 98 - 98) = 49.55977 eV 1 --> A'' + e( 99 -100) = 49.90786 eV 2 --> A' + e( 99 -100) = 49.90786 eV 2 --> A'' + e(101 -101) = 49.99298 eV 1 --> A'' + e(102 -102) = 52.63546 eV 1 --> A' + e(103 -103) = 52.73390 eV 1 --> A' + e(104 -104) = 52.84614 eV 1 --> A'' + e(105 -105) = 53.12021 eV 1 --> A' + e(106 -106) = 53.41760 eV 1 --> A'' + e(107 -108) = 53.86538 eV 2 --> A' + e(107 -108) = 53.86538 eV 2 --> A'' + e(109 -109) = 53.87043 eV 1 --> A' + e(110 -111) = 54.08546 eV 2 --> A' + e(110 -111) = 54.08546 eV 2 --> A'' + e(112 -112) = 54.11219 eV 1 --> A'' + e(113 -114) = 54.82493 eV 2 --> A' + e(113 -114) = 54.82493 eV 2 --> A'' + e(115 -115) = 55.40042 eV 1 --> A' + e(116 -117) = 55.41984 eV 2 --> A' + e(116 -117) = 55.41984 eV 2 --> A'' + e(118 -118) = 55.56185 eV 1 --> A' + e(119 -119) = 56.33564 eV 1 --> A' + e(120 -120) = 57.66056 eV 1 --> A'' + e(121 -122) = 57.76059 eV 2 --> A' + e(121 -122) = 57.76059 eV 2 --> A'' + e(123 -123) = 58.07717 eV 1 --> A'' + e(124 -125) = 58.10144 eV 2 --> A' + e(124 -125) = 58.10144 eV 2 --> A'' + e(126 -126) = 58.43898 eV 1 --> A' + e(127 -127) = 58.48134 eV 1 --> A' + e(128 -128) = 58.50314 eV 1 --> A' + e(129 -129) = 59.15343 eV 1 --> A' + e(130 -131) = 60.58382 eV 2 --> A' + e(130 -131) = 60.58382 eV 2 --> A'' + e(132 -132) = 61.64288 eV 1 --> A' + e(133 -134) = 63.09736 eV 2 --> A' + e(133 -134) = 63.09736 eV 2 --> A'' + e(135 -136) = 63.49117 eV 2 --> A' + e(135 -136) = 63.49117 eV 2 --> A'' + e(137 -137) = 63.82225 eV 1 --> A'' + e(138 -138) = 64.00160 eV 1 --> A' + e(139 -140) = 65.39683 eV 2 --> A' + e(139 -140) = 65.39683 eV 2 --> A'' + e(141 -141) = 65.43277 eV 1 --> A' + e(142 -142) = 66.90264 eV 1 --> A' + e(143 -144) = 67.41753 eV 2 --> A' + e(143 -144) = 67.41753 eV 2 --> A'' + e(145 -147) = 67.45395 eV 3 --> A' + e(145 -147) = 67.45395 eV 3 --> 2 A'' + e(148 -148) = 68.16232 eV 1 --> A'' + e(149 -149) = 68.40145 eV 1 --> A'' + e(150 -151) = 68.42161 eV 2 --> A' + e(150 -151) = 68.42161 eV 2 --> A'' + e(152 -153) = 69.20199 eV 2 --> A' + e(152 -153) = 69.20199 eV 2 --> A'' + e(154 -154) = 70.95278 eV 1 --> A' + e(155 -156) = 70.99183 eV 2 --> A' + e(155 -156) = 70.99183 eV 2 --> A'' + e(157 -157) = 71.02425 eV 1 --> A'' + e(158 -159) = 71.65797 eV 2 --> A' + e(158 -159) = 71.65797 eV 2 --> A'' + e(160 -160) = 71.74278 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37083, 0.37083, 0.00833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.61005 eV 1 --> A' + e( 2 - 2) = -5.60641 eV 1 --> A' + e( 3 - 3) = -5.45678 eV 1 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A' + e( 4 - 5) = -3.35108 eV 2 --> A'' + e( 6 - 6) = -1.33800 eV 1 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A' + e( 7 - 8) = -0.15369 eV 2 --> A'' + e( 9 - 10) = 1.89780 eV 2 --> A' + e( 9 - 10) = 1.89780 eV 2 --> A'' + e( 11 - 11) = 2.85200 eV 1 --> A' + e( 12 - 12) = 4.25634 eV 1 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A' + e( 13 - 14) = 4.68952 eV 2 --> A'' + e( 15 - 16) = 5.02030 eV 2 --> A' + e( 15 - 16) = 5.02030 eV 2 --> A'' + e( 17 - 18) = 5.96081 eV 2 --> A' + e( 17 - 18) = 5.96081 eV 2 --> A'' + e( 19 - 20) = 6.86868 eV 2 --> A' + e( 19 - 20) = 6.86868 eV 2 --> A'' + e( 21 - 21) = 6.88535 eV 1 --> A' + e( 22 - 22) = 6.93648 eV 1 --> A' + e( 23 - 23) = 7.04395 eV 1 --> A' + e( 24 - 24) = 7.90502 eV 1 --> A' + e( 25 - 25) = 9.04412 eV 1 --> A'' + e( 26 - 27) = 9.17181 eV 2 --> A' + e( 26 - 27) = 9.17181 eV 2 --> A'' + e( 28 - 28) = 9.37330 eV 1 --> A'' + e( 29 - 29) = 9.50667 eV 1 --> A'' + e( 30 - 30) = 9.73353 eV 1 --> A' + e( 31 - 31) = 9.95497 eV 1 --> A' + e( 32 - 32) = 11.68386 eV 1 --> A'' + e( 33 - 33) = 18.92790 eV 1 --> A' + e( 34 - 34) = 18.97398 eV 1 --> A' + e( 35 - 35) = 20.13583 eV 1 --> A' + e( 36 - 36) = 21.52877 eV 1 --> A'' + e( 37 - 38) = 21.79891 eV 2 --> A' + e( 37 - 38) = 21.79891 eV 2 --> A'' + e( 39 - 39) = 22.08297 eV 1 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A' + e( 40 - 41) = 22.56673 eV 2 --> A'' + e( 42 - 43) = 22.91962 eV 2 --> A' + e( 42 - 43) = 22.91962 eV 2 --> A'' + e( 44 - 44) = 23.42071 eV 1 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A' + e( 45 - 46) = 23.78739 eV 2 --> A'' + e( 47 - 47) = 24.37697 eV 1 --> A' + e( 48 - 48) = 24.45470 eV 1 --> A' + e( 49 - 49) = 24.46097 eV 1 --> A'' + e( 50 - 50) = 24.66046 eV 1 --> A' + e( 51 - 51) = 24.69309 eV 1 --> A'' + e( 52 - 52) = 24.74207 eV 1 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A' + e( 53 - 54) = 25.41280 eV 2 --> A'' + e( 55 - 55) = 25.68280 eV 1 --> A'' + e( 56 - 57) = 26.76777 eV 2 --> A' + e( 56 - 57) = 26.76777 eV 2 --> A'' + e( 58 - 59) = 27.06125 eV 2 --> A' + e( 58 - 59) = 27.06125 eV 2 --> A'' + e( 60 - 60) = 27.07432 eV 1 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A' + e( 61 - 62) = 27.11961 eV 2 --> A'' + e( 63 - 63) = 27.63407 eV 1 --> A' + e( 64 - 64) = 28.13257 eV 1 --> A' + e( 65 - 65) = 30.22867 eV 1 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A' + e( 66 - 67) = 32.23026 eV 2 --> A'' + e( 68 - 68) = 33.57392 eV 1 --> A'' + e( 69 - 70) = 33.72993 eV 2 --> A' + e( 69 - 70) = 33.72993 eV 2 --> A'' + e( 71 - 71) = 34.02791 eV 1 --> A' + e( 72 - 72) = 34.12485 eV 1 --> A' + e( 73 - 73) = 34.50181 eV 1 --> A' + e( 74 - 74) = 35.22884 eV 1 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A' + e( 75 - 76) = 35.28806 eV 2 --> A'' + e( 77 - 77) = 35.31934 eV 1 --> A' + e( 78 - 78) = 36.44820 eV 1 --> A'' + e( 79 - 80) = 36.50083 eV 2 --> A' + e( 79 - 80) = 36.50083 eV 2 --> A'' + e( 81 - 81) = 37.13864 eV 1 --> A' + e( 82 - 82) = 38.35331 eV 1 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A' + e( 83 - 84) = 39.64263 eV 2 --> A'' + e( 85 - 85) = 41.03692 eV 1 --> A'' + e( 86 - 86) = 41.29199 eV 1 --> A'' + e( 87 - 88) = 41.40390 eV 2 --> A' + e( 87 - 88) = 41.40390 eV 2 --> A'' + e( 89 - 89) = 43.05315 eV 1 --> A' + e( 90 - 90) = 43.31756 eV 1 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A' + e( 91 - 92) = 45.08588 eV 2 --> A'' + e( 93 - 93) = 45.93918 eV 1 --> A' + e( 94 - 94) = 46.49171 eV 1 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A' + e( 95 - 96) = 46.69068 eV 2 --> A'' + e( 97 - 97) = 46.98320 eV 1 --> A' + e( 98 - 98) = 49.50334 eV 1 --> A'' + e( 99 - 99) = 49.72452 eV 1 --> A'' + e(100 -101) = 49.83194 eV 2 --> A' + e(100 -101) = 49.83194 eV 2 --> A'' + e(102 -102) = 52.51278 eV 1 --> A' + e(103 -103) = 52.69432 eV 1 --> A' + e(104 -104) = 52.89949 eV 1 --> A' + e(105 -105) = 53.05247 eV 1 --> A'' + e(106 -106) = 53.34089 eV 1 --> A'' + e(107 -107) = 53.82407 eV 1 --> A' + e(108 -109) = 53.91838 eV 2 --> A' + e(108 -109) = 53.91838 eV 2 --> A'' + e(110 -110) = 54.18000 eV 1 --> A'' + e(111 -112) = 54.22330 eV 2 --> A' + e(111 -112) = 54.22330 eV 2 --> A'' + e(113 -114) = 54.76064 eV 2 --> A' + e(113 -114) = 54.76064 eV 2 --> A'' + e(115 -115) = 55.34621 eV 1 --> A' + e(116 -116) = 55.44456 eV 1 --> A' + e(117 -118) = 55.51295 eV 2 --> A' + e(117 -118) = 55.51295 eV 2 --> A'' + e(119 -119) = 56.28751 eV 1 --> A' + e(120 -120) = 57.62554 eV 1 --> A'' + e(121 -122) = 57.69247 eV 2 --> A' + e(121 -122) = 57.69247 eV 2 --> A'' + e(123 -124) = 58.17932 eV 2 --> A' + e(123 -124) = 58.17932 eV 2 --> A'' + e(125 -125) = 58.29993 eV 1 --> A'' + e(126 -126) = 58.50205 eV 1 --> A' + e(127 -127) = 58.54100 eV 1 --> A' + e(128 -128) = 58.55163 eV 1 --> A' + e(129 -129) = 58.87831 eV 1 --> A' + e(130 -131) = 60.48475 eV 2 --> A' + e(130 -131) = 60.48475 eV 2 --> A'' + e(132 -132) = 61.86252 eV 1 --> A' + e(133 -134) = 63.02708 eV 2 --> A' + e(133 -134) = 63.02708 eV 2 --> A'' + e(135 -136) = 63.55279 eV 2 --> A' + e(135 -136) = 63.55279 eV 2 --> A'' + e(137 -137) = 63.89303 eV 1 --> A'' + e(138 -138) = 64.32957 eV 1 --> A' + e(139 -139) = 65.04795 eV 1 --> A' + e(140 -141) = 65.26445 eV 2 --> A' + e(140 -141) = 65.26445 eV 2 --> A'' + e(142 -142) = 66.99402 eV 1 --> A' + e(143 -144) = 67.49429 eV 2 --> A' + e(143 -144) = 67.49429 eV 2 --> A'' + e(145 -146) = 67.58471 eV 2 --> A' + e(145 -146) = 67.58471 eV 2 --> A'' + e(147 -147) = 67.61603 eV 1 --> A'' + e(148 -148) = 68.09575 eV 1 --> A'' + e(149 -149) = 68.31562 eV 1 --> A'' + e(150 -151) = 68.38274 eV 2 --> A' + e(150 -151) = 68.38274 eV 2 --> A'' + e(152 -153) = 69.11973 eV 2 --> A' + e(152 -153) = 69.11973 eV 2 --> A'' + e(154 -154) = 70.89609 eV 1 --> A' + e(155 -155) = 70.90716 eV 1 --> A'' + e(156 -157) = 70.94481 eV 2 --> A' + e(156 -157) = 70.94481 eV 2 --> A'' + e(158 -159) = 71.68871 eV 2 --> A' + e(158 -159) = 71.68871 eV 2 --> A'' + e(160 -160) = 71.74766 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.37500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.37917, 0.00417 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.58211 eV 1 --> A + e( 2 - 2) = -5.57825 eV 1 --> A + e( 3 - 3) = -5.50342 eV 1 --> A + e( 4 - 4) = -3.46606 eV 1 --> A + e( 5 - 5) = -3.25498 eV 1 --> A + e( 6 - 6) = -1.37473 eV 1 --> A + e( 7 - 7) = -0.13680 eV 1 --> A + e( 8 - 8) = -0.13068 eV 1 --> A + e( 9 - 9) = 1.90935 eV 1 --> A + e( 10 - 10) = 1.91512 eV 1 --> A + e( 11 - 11) = 2.88505 eV 1 --> A + e( 12 - 12) = 4.26574 eV 1 --> A + e( 13 - 13) = 4.59967 eV 1 --> A + e( 14 - 14) = 4.79588 eV 1 --> A + e( 15 - 15) = 4.99042 eV 1 --> A + e( 16 - 16) = 4.99521 eV 1 --> A + e( 17 - 17) = 5.86076 eV 1 --> A + e( 18 - 18) = 6.03561 eV 1 --> A + e( 19 - 19) = 6.83769 eV 1 --> A + e( 20 - 20) = 6.84131 eV 1 --> A + e( 21 - 21) = 6.90622 eV 1 --> A + e( 22 - 22) = 6.96823 eV 1 --> A + e( 23 - 23) = 7.04780 eV 1 --> A + e( 24 - 24) = 7.85838 eV 1 --> A + e( 25 - 25) = 9.06036 eV 1 --> A + e( 26 - 26) = 9.13648 eV 1 --> A + e( 27 - 27) = 9.27098 eV 1 --> A + e( 28 - 28) = 9.38647 eV 1 --> A + e( 29 - 29) = 9.45414 eV 1 --> A + e( 30 - 30) = 9.79325 eV 1 --> A + e( 31 - 31) = 9.90303 eV 1 --> A + e( 32 - 32) = 11.66143 eV 1 --> A + e( 33 - 33) = 18.91540 eV 1 --> A + e( 34 - 34) = 18.93830 eV 1 --> A + e( 35 - 35) = 20.15998 eV 1 --> A + e( 36 - 36) = 21.54860 eV 1 --> A + e( 37 - 37) = 21.73125 eV 1 --> A + e( 38 - 38) = 21.94448 eV 1 --> A + e( 39 - 39) = 22.08466 eV 1 --> A + e( 40 - 40) = 22.58812 eV 1 --> A + e( 41 - 41) = 22.60704 eV 1 --> A + e( 42 - 42) = 22.83011 eV 1 --> A + e( 43 - 43) = 22.92703 eV 1 --> A + e( 44 - 44) = 23.46566 eV 1 --> A + e( 45 - 45) = 23.78297 eV 1 --> A + e( 46 - 46) = 23.80485 eV 1 --> A + e( 47 - 47) = 24.42996 eV 1 --> A + e( 48 - 48) = 24.47251 eV 1 --> A + e( 49 - 49) = 24.53748 eV 1 --> A + e( 50 - 50) = 24.59457 eV 1 --> A + e( 51 - 51) = 24.66856 eV 1 --> A + e( 52 - 52) = 24.68316 eV 1 --> A + e( 53 - 53) = 25.41739 eV 1 --> A + e( 54 - 54) = 25.49284 eV 1 --> A + e( 55 - 55) = 25.64191 eV 1 --> A + e( 56 - 56) = 26.74669 eV 1 --> A + e( 57 - 57) = 26.80781 eV 1 --> A + e( 58 - 58) = 26.97549 eV 1 --> A + e( 59 - 59) = 26.99543 eV 1 --> A + e( 60 - 60) = 27.03459 eV 1 --> A + e( 61 - 61) = 27.06484 eV 1 --> A + e( 62 - 62) = 27.19032 eV 1 --> A + e( 63 - 63) = 27.64993 eV 1 --> A + e( 64 - 64) = 28.11265 eV 1 --> A + e( 65 - 65) = 30.24313 eV 1 --> A + e( 66 - 66) = 32.26350 eV 1 --> A + e( 67 - 67) = 32.26676 eV 1 --> A + e( 68 - 68) = 33.57438 eV 1 --> A + e( 69 - 69) = 33.59250 eV 1 --> A + e( 70 - 70) = 33.82507 eV 1 --> A + e( 71 - 71) = 34.03673 eV 1 --> A + e( 72 - 72) = 34.08530 eV 1 --> A + e( 73 - 73) = 34.49930 eV 1 --> A + e( 74 - 74) = 35.21146 eV 1 --> A + e( 75 - 75) = 35.26028 eV 1 --> A + e( 76 - 76) = 35.30592 eV 1 --> A + e( 77 - 77) = 35.33067 eV 1 --> A + e( 78 - 78) = 36.40272 eV 1 --> A + e( 79 - 79) = 36.47857 eV 1 --> A + e( 80 - 80) = 36.48104 eV 1 --> A + e( 81 - 81) = 37.16147 eV 1 --> A + e( 82 - 82) = 38.36299 eV 1 --> A + e( 83 - 83) = 39.57588 eV 1 --> A + e( 84 - 84) = 39.61224 eV 1 --> A + e( 85 - 85) = 41.11948 eV 1 --> A + e( 86 - 86) = 41.24688 eV 1 --> A + e( 87 - 87) = 41.42851 eV 1 --> A + e( 88 - 88) = 41.43543 eV 1 --> A + e( 89 - 89) = 43.19140 eV 1 --> A + e( 90 - 90) = 43.32387 eV 1 --> A + e( 91 - 91) = 45.10523 eV 1 --> A + e( 92 - 92) = 45.11033 eV 1 --> A + e( 93 - 93) = 46.10749 eV 1 --> A + e( 94 - 94) = 46.40040 eV 1 --> A + e( 95 - 95) = 46.66751 eV 1 --> A + e( 96 - 96) = 46.74313 eV 1 --> A + e( 97 - 97) = 46.97683 eV 1 --> A + e( 98 - 98) = 49.46172 eV 1 --> A + e( 99 - 99) = 49.57315 eV 1 --> A + e(100 -100) = 49.64848 eV 1 --> A + e(101 -101) = 49.96147 eV 1 --> A + e(102 -102) = 52.45868 eV 1 --> A + e(103 -103) = 52.69088 eV 1 --> A + e(104 -104) = 52.79588 eV 1 --> A + e(105 -105) = 53.16020 eV 1 --> A + e(106 -106) = 53.30459 eV 1 --> A + e(107 -107) = 53.79907 eV 1 --> A + e(108 -108) = 53.93806 eV 1 --> A + e(109 -109) = 53.94239 eV 1 --> A + e(110 -110) = 54.16406 eV 1 --> A + e(111 -111) = 54.21156 eV 1 --> A + e(112 -112) = 54.36641 eV 1 --> A + e(113 -113) = 54.69955 eV 1 --> A + e(114 -114) = 54.82050 eV 1 --> A + e(115 -115) = 55.33172 eV 1 --> A + e(116 -116) = 55.38475 eV 1 --> A + e(117 -117) = 55.55420 eV 1 --> A + e(118 -118) = 55.55516 eV 1 --> A + e(119 -119) = 56.26208 eV 1 --> A + e(120 -120) = 57.60349 eV 1 --> A + e(121 -121) = 57.64083 eV 1 --> A + e(122 -122) = 57.67544 eV 1 --> A + e(123 -123) = 58.21361 eV 1 --> A + e(124 -124) = 58.22244 eV 1 --> A + e(125 -125) = 58.40408 eV 1 --> A + e(126 -126) = 58.53128 eV 1 --> A + e(127 -127) = 58.57013 eV 1 --> A + e(128 -128) = 58.57538 eV 1 --> A + e(129 -129) = 58.73990 eV 1 --> A + e(130 -130) = 60.42573 eV 1 --> A + e(131 -131) = 60.43010 eV 1 --> A + e(132 -132) = 61.98636 eV 1 --> A + e(133 -133) = 63.00131 eV 1 --> A + e(134 -134) = 63.00494 eV 1 --> A + e(135 -135) = 63.23957 eV 1 --> A + e(136 -136) = 63.92459 eV 1 --> A + e(137 -137) = 63.93984 eV 1 --> A + e(138 -138) = 64.49498 eV 1 --> A + e(139 -139) = 64.85461 eV 1 --> A + e(140 -140) = 65.19983 eV 1 --> A + e(141 -141) = 65.20831 eV 1 --> A + e(142 -142) = 67.03851 eV 1 --> A + e(143 -143) = 67.49834 eV 1 --> A + e(144 -144) = 67.52295 eV 1 --> A + e(145 -145) = 67.62712 eV 1 --> A + e(146 -146) = 67.67252 eV 1 --> A + e(147 -147) = 67.70167 eV 1 --> A + e(148 -148) = 67.94286 eV 1 --> A + e(149 -149) = 68.36743 eV 1 --> A + e(150 -150) = 68.38319 eV 1 --> A + e(151 -151) = 68.39534 eV 1 --> A + e(152 -152) = 69.06326 eV 1 --> A + e(153 -153) = 69.07927 eV 1 --> A + e(154 -154) = 70.85498 eV 1 --> A + e(155 -155) = 70.86360 eV 1 --> A + e(156 -156) = 70.86636 eV 1 --> A + e(157 -157) = 70.95697 eV 1 --> A + e(158 -158) = 71.50196 eV 1 --> A + e(159 -159) = 71.65254 eV 1 --> A + e(160 -160) = 71.65915 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.38333, 0.00833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.60723 eV 1 --> A + e( 2 - 2) = -5.60364 eV 1 --> A + e( 3 - 3) = -5.45400 eV 1 --> A + e( 4 - 4) = -3.56052 eV 1 --> A + e( 5 - 5) = -3.13824 eV 1 --> A + e( 6 - 6) = -1.33534 eV 1 --> A + e( 7 - 7) = -0.18363 eV 1 --> A + e( 8 - 8) = -0.15953 eV 1 --> A + e( 9 - 9) = 1.90682 eV 1 --> A + e( 10 - 10) = 1.92962 eV 1 --> A + e( 11 - 11) = 2.85287 eV 1 --> A + e( 12 - 12) = 4.25878 eV 1 --> A + e( 13 - 13) = 4.49556 eV 1 --> A + e( 14 - 14) = 4.88787 eV 1 --> A + e( 15 - 15) = 4.99873 eV 1 --> A + e( 16 - 16) = 5.01727 eV 1 --> A + e( 17 - 17) = 5.78864 eV 1 --> A + e( 18 - 18) = 6.13780 eV 1 --> A + e( 19 - 19) = 6.87860 eV 1 --> A + e( 20 - 20) = 6.88599 eV 1 --> A + e( 21 - 21) = 6.89242 eV 1 --> A + e( 22 - 22) = 6.93667 eV 1 --> A + e( 23 - 23) = 7.04469 eV 1 --> A + e( 24 - 24) = 7.90568 eV 1 --> A + e( 25 - 25) = 9.03034 eV 1 --> A + e( 26 - 26) = 9.03691 eV 1 --> A + e( 27 - 27) = 9.30702 eV 1 --> A + e( 28 - 28) = 9.31805 eV 1 --> A + e( 29 - 29) = 9.45674 eV 1 --> A + e( 30 - 30) = 9.77537 eV 1 --> A + e( 31 - 31) = 9.99076 eV 1 --> A + e( 32 - 32) = 11.67039 eV 1 --> A + e( 33 - 33) = 18.94162 eV 1 --> A + e( 34 - 34) = 18.98735 eV 1 --> A + e( 35 - 35) = 20.15492 eV 1 --> A + e( 36 - 36) = 21.49879 eV 1 --> A + e( 37 - 37) = 21.58721 eV 1 --> A + e( 38 - 38) = 22.01357 eV 1 --> A + e( 39 - 39) = 22.09919 eV 1 --> A + e( 40 - 40) = 22.51545 eV 1 --> A + e( 41 - 41) = 22.58860 eV 1 --> A + e( 42 - 42) = 22.82269 eV 1 --> A + e( 43 - 43) = 23.01465 eV 1 --> A + e( 44 - 44) = 23.44995 eV 1 --> A + e( 45 - 45) = 23.75983 eV 1 --> A + e( 46 - 46) = 23.84136 eV 1 --> A + e( 47 - 47) = 24.33143 eV 1 --> A + e( 48 - 48) = 24.46061 eV 1 --> A + e( 49 - 49) = 24.49506 eV 1 --> A + e( 50 - 50) = 24.58048 eV 1 --> A + e( 51 - 51) = 24.75285 eV 1 --> A + e( 52 - 52) = 24.76549 eV 1 --> A + e( 53 - 53) = 25.34034 eV 1 --> A + e( 54 - 54) = 25.49146 eV 1 --> A + e( 55 - 55) = 25.66313 eV 1 --> A + e( 56 - 56) = 26.66939 eV 1 --> A + e( 57 - 57) = 26.83691 eV 1 --> A + e( 58 - 58) = 26.92253 eV 1 --> A + e( 59 - 59) = 27.00215 eV 1 --> A + e( 60 - 60) = 27.04919 eV 1 --> A + e( 61 - 61) = 27.16268 eV 1 --> A + e( 62 - 62) = 27.31118 eV 1 --> A + e( 63 - 63) = 27.63932 eV 1 --> A + e( 64 - 64) = 28.11297 eV 1 --> A + e( 65 - 65) = 30.24579 eV 1 --> A + e( 66 - 66) = 32.21350 eV 1 --> A + e( 67 - 67) = 32.22847 eV 1 --> A + e( 68 - 68) = 33.48959 eV 1 --> A + e( 69 - 69) = 33.58452 eV 1 --> A + e( 70 - 70) = 33.95353 eV 1 --> A + e( 71 - 71) = 34.02868 eV 1 --> A + e( 72 - 72) = 34.12466 eV 1 --> A + e( 73 - 73) = 34.50718 eV 1 --> A + e( 74 - 74) = 35.17017 eV 1 --> A + e( 75 - 75) = 35.22612 eV 1 --> A + e( 76 - 76) = 35.31610 eV 1 --> A + e( 77 - 77) = 35.40666 eV 1 --> A + e( 78 - 78) = 36.44987 eV 1 --> A + e( 79 - 79) = 36.49440 eV 1 --> A + e( 80 - 80) = 36.50427 eV 1 --> A + e( 81 - 81) = 37.16073 eV 1 --> A + e( 82 - 82) = 38.37181 eV 1 --> A + e( 83 - 83) = 39.60646 eV 1 --> A + e( 84 - 84) = 39.67777 eV 1 --> A + e( 85 - 85) = 40.97681 eV 1 --> A + e( 86 - 86) = 41.23311 eV 1 --> A + e( 87 - 87) = 41.36255 eV 1 --> A + e( 88 - 88) = 41.39111 eV 1 --> A + e( 89 - 89) = 43.12769 eV 1 --> A + e( 90 - 90) = 43.39044 eV 1 --> A + e( 91 - 91) = 45.10387 eV 1 --> A + e( 92 - 92) = 45.12362 eV 1 --> A + e( 93 - 93) = 45.94370 eV 1 --> A + e( 94 - 94) = 46.49588 eV 1 --> A + e( 95 - 95) = 46.61702 eV 1 --> A + e( 96 - 96) = 46.76699 eV 1 --> A + e( 97 - 97) = 46.97581 eV 1 --> A + e( 98 - 98) = 49.44558 eV 1 --> A + e( 99 - 99) = 49.51942 eV 1 --> A + e(100 -100) = 49.66671 eV 1 --> A + e(101 -101) = 50.14099 eV 1 --> A + e(102 -102) = 52.51374 eV 1 --> A + e(103 -103) = 52.75833 eV 1 --> A + e(104 -104) = 52.96171 eV 1 --> A + e(105 -105) = 53.05712 eV 1 --> A + e(106 -106) = 53.34317 eV 1 --> A + e(107 -107) = 53.81854 eV 1 --> A + e(108 -108) = 53.89579 eV 1 --> A + e(109 -109) = 53.91276 eV 1 --> A + e(110 -110) = 54.02303 eV 1 --> A + e(111 -111) = 54.19050 eV 1 --> A + e(112 -112) = 54.41311 eV 1 --> A + e(113 -113) = 54.64704 eV 1 --> A + e(114 -114) = 54.90350 eV 1 --> A + e(115 -115) = 55.34397 eV 1 --> A + e(116 -116) = 55.44116 eV 1 --> A + e(117 -117) = 55.49796 eV 1 --> A + e(118 -118) = 55.50135 eV 1 --> A + e(119 -119) = 56.27257 eV 1 --> A + e(120 -120) = 57.63239 eV 1 --> A + e(121 -121) = 57.66719 eV 1 --> A + e(122 -122) = 57.74572 eV 1 --> A + e(123 -123) = 58.15349 eV 1 --> A + e(124 -124) = 58.18475 eV 1 --> A + e(125 -125) = 58.25870 eV 1 --> A + e(126 -126) = 58.50171 eV 1 --> A + e(127 -127) = 58.53771 eV 1 --> A + e(128 -128) = 58.54878 eV 1 --> A + e(129 -129) = 58.86789 eV 1 --> A + e(130 -130) = 60.44875 eV 1 --> A + e(131 -131) = 60.46586 eV 1 --> A + e(132 -132) = 61.91272 eV 1 --> A + e(133 -133) = 62.85524 eV 1 --> A + e(134 -134) = 63.07324 eV 1 --> A + e(135 -135) = 63.08731 eV 1 --> A + e(136 -136) = 63.92339 eV 1 --> A + e(137 -137) = 64.22680 eV 1 --> A + e(138 -138) = 64.33354 eV 1 --> A + e(139 -139) = 65.05122 eV 1 --> A + e(140 -140) = 65.26951 eV 1 --> A + e(141 -141) = 65.30299 eV 1 --> A + e(142 -142) = 66.97761 eV 1 --> A + e(143 -143) = 67.42838 eV 1 --> A + e(144 -144) = 67.52648 eV 1 --> A + e(145 -145) = 67.54153 eV 1 --> A + e(146 -146) = 67.62582 eV 1 --> A + e(147 -147) = 67.62861 eV 1 --> A + e(148 -148) = 68.10428 eV 1 --> A + e(149 -149) = 68.30414 eV 1 --> A + e(150 -150) = 68.33191 eV 1 --> A + e(151 -151) = 68.44000 eV 1 --> A + e(152 -152) = 69.07278 eV 1 --> A + e(153 -153) = 69.11312 eV 1 --> A + e(154 -154) = 70.80614 eV 1 --> A + e(155 -155) = 70.87349 eV 1 --> A + e(156 -156) = 70.92892 eV 1 --> A + e(157 -157) = 71.03765 eV 1 --> A + e(158 -158) = 71.16717 eV 1 --> A + e(159 -159) = 71.67027 eV 1 --> A + e(160 -160) = 71.69599 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.38750, 0.01250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.63054 eV 1 --> A + e( 2 - 2) = -5.62702 eV 1 --> A + e( 3 - 3) = -5.40284 eV 1 --> A + e( 4 - 4) = -3.65356 eV 1 --> A + e( 5 - 5) = -3.02030 eV 1 --> A + e( 6 - 6) = -1.29470 eV 1 --> A + e( 7 - 7) = -0.24469 eV 1 --> A + e( 8 - 8) = -0.19165 eV 1 --> A + e( 9 - 9) = 1.90902 eV 1 --> A + e( 10 - 10) = 1.95936 eV 1 --> A + e( 11 - 11) = 2.81652 eV 1 --> A + e( 12 - 12) = 4.25832 eV 1 --> A + e( 13 - 13) = 4.38795 eV 1 --> A + e( 14 - 14) = 4.97574 eV 1 --> A + e( 15 - 15) = 4.99679 eV 1 --> A + e( 16 - 16) = 5.03817 eV 1 --> A + e( 17 - 17) = 5.72275 eV 1 --> A + e( 18 - 18) = 6.24504 eV 1 --> A + e( 19 - 19) = 6.80444 eV 1 --> A + e( 20 - 20) = 6.92453 eV 1 --> A + e( 21 - 21) = 6.95422 eV 1 --> A + e( 22 - 22) = 6.96132 eV 1 --> A + e( 23 - 23) = 7.04196 eV 1 --> A + e( 24 - 24) = 7.95912 eV 1 --> A + e( 25 - 25) = 8.93736 eV 1 --> A + e( 26 - 26) = 8.99304 eV 1 --> A + e( 27 - 27) = 9.23064 eV 1 --> A + e( 28 - 28) = 9.34191 eV 1 --> A + e( 29 - 29) = 9.44438 eV 1 --> A + e( 30 - 30) = 9.76928 eV 1 --> A + e( 31 - 31) = 10.08781 eV 1 --> A + e( 32 - 32) = 11.67218 eV 1 --> A + e( 33 - 33) = 18.97429 eV 1 --> A + e( 34 - 34) = 19.04342 eV 1 --> A + e( 35 - 35) = 20.15963 eV 1 --> A + e( 36 - 36) = 21.43489 eV 1 --> A + e( 37 - 37) = 21.44367 eV 1 --> A + e( 38 - 38) = 22.08101 eV 1 --> A + e( 39 - 39) = 22.12112 eV 1 --> A + e( 40 - 40) = 22.41766 eV 1 --> A + e( 41 - 41) = 22.57148 eV 1 --> A + e( 42 - 42) = 22.81714 eV 1 --> A + e( 43 - 43) = 23.10097 eV 1 --> A + e( 44 - 44) = 23.44659 eV 1 --> A + e( 45 - 45) = 23.73259 eV 1 --> A + e( 46 - 46) = 23.90346 eV 1 --> A + e( 47 - 47) = 24.22172 eV 1 --> A + e( 48 - 48) = 24.44487 eV 1 --> A + e( 49 - 49) = 24.45715 eV 1 --> A + e( 50 - 50) = 24.56797 eV 1 --> A + e( 51 - 51) = 24.84637 eV 1 --> A + e( 52 - 52) = 24.84996 eV 1 --> A + e( 53 - 53) = 25.26621 eV 1 --> A + e( 54 - 54) = 25.49335 eV 1 --> A + e( 55 - 55) = 25.67389 eV 1 --> A + e( 56 - 56) = 26.58596 eV 1 --> A + e( 57 - 57) = 26.84817 eV 1 --> A + e( 58 - 58) = 26.86768 eV 1 --> A + e( 59 - 59) = 27.02253 eV 1 --> A + e( 60 - 60) = 27.03011 eV 1 --> A + e( 61 - 61) = 27.29515 eV 1 --> A + e( 62 - 62) = 27.42770 eV 1 --> A + e( 63 - 63) = 27.62507 eV 1 --> A + e( 64 - 64) = 28.10273 eV 1 --> A + e( 65 - 65) = 30.26267 eV 1 --> A + e( 66 - 66) = 32.15675 eV 1 --> A + e( 67 - 67) = 32.19148 eV 1 --> A + e( 68 - 68) = 33.38427 eV 1 --> A + e( 69 - 69) = 33.60054 eV 1 --> A + e( 70 - 70) = 34.02169 eV 1 --> A + e( 71 - 71) = 34.07547 eV 1 --> A + e( 72 - 72) = 34.16515 eV 1 --> A + e( 73 - 73) = 34.51639 eV 1 --> A + e( 74 - 74) = 35.13041 eV 1 --> A + e( 75 - 75) = 35.19169 eV 1 --> A + e( 76 - 76) = 35.32290 eV 1 --> A + e( 77 - 77) = 35.48283 eV 1 --> A + e( 78 - 78) = 36.49787 eV 1 --> A + e( 79 - 79) = 36.50641 eV 1 --> A + e( 80 - 80) = 36.52819 eV 1 --> A + e( 81 - 81) = 37.17139 eV 1 --> A + e( 82 - 82) = 38.39035 eV 1 --> A + e( 83 - 83) = 39.63885 eV 1 --> A + e( 84 - 84) = 39.74292 eV 1 --> A + e( 85 - 85) = 40.80921 eV 1 --> A + e( 86 - 86) = 41.19526 eV 1 --> A + e( 87 - 87) = 41.27676 eV 1 --> A + e( 88 - 88) = 41.34150 eV 1 --> A + e( 89 - 89) = 43.09842 eV 1 --> A + e( 90 - 90) = 43.48828 eV 1 --> A + e( 91 - 91) = 45.11073 eV 1 --> A + e( 92 - 92) = 45.15437 eV 1 --> A + e( 93 - 93) = 45.77819 eV 1 --> A + e( 94 - 94) = 46.56040 eV 1 --> A + e( 95 - 95) = 46.59843 eV 1 --> A + e( 96 - 96) = 46.77943 eV 1 --> A + e( 97 - 97) = 46.96560 eV 1 --> A + e( 98 - 98) = 49.40236 eV 1 --> A + e( 99 - 99) = 49.40479 eV 1 --> A + e(100 -100) = 49.73205 eV 1 --> A + e(101 -101) = 50.32431 eV 1 --> A + e(102 -102) = 52.57380 eV 1 --> A + e(103 -103) = 52.85558 eV 1 --> A + e(104 -104) = 52.95823 eV 1 --> A + e(105 -105) = 53.14879 eV 1 --> A + e(106 -106) = 53.38578 eV 1 --> A + e(107 -107) = 53.83494 eV 1 --> A + e(108 -108) = 53.84305 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 53.88062 eV 1 --> A + e(111 -111) = 54.17211 eV 1 --> A + e(112 -112) = 54.43358 eV 1 --> A + e(113 -113) = 54.61126 eV 1 --> A + e(114 -114) = 55.01833 eV 1 --> A + e(115 -115) = 55.36560 eV 1 --> A + e(116 -116) = 55.43350 eV 1 --> A + e(117 -117) = 55.44048 eV 1 --> A + e(118 -118) = 55.49645 eV 1 --> A + e(119 -119) = 56.27687 eV 1 --> A + e(120 -120) = 57.65982 eV 1 --> A + e(121 -121) = 57.69654 eV 1 --> A + e(122 -122) = 57.82471 eV 1 --> A + e(123 -123) = 58.08291 eV 1 --> A + e(124 -124) = 58.09622 eV 1 --> A + e(125 -125) = 58.15147 eV 1 --> A + e(126 -126) = 58.46767 eV 1 --> A + e(127 -127) = 58.50476 eV 1 --> A + e(128 -128) = 58.51982 eV 1 --> A + e(129 -129) = 58.99431 eV 1 --> A + e(130 -130) = 60.45288 eV 1 --> A + e(131 -131) = 60.49039 eV 1 --> A + e(132 -132) = 61.86376 eV 1 --> A + e(133 -133) = 62.46528 eV 1 --> A + e(134 -134) = 63.16540 eV 1 --> A + e(135 -135) = 63.19615 eV 1 --> A + e(136 -136) = 63.92470 eV 1 --> A + e(137 -137) = 64.17491 eV 1 --> A + e(138 -138) = 64.52399 eV 1 --> A + e(139 -139) = 65.24889 eV 1 --> A + e(140 -140) = 65.34175 eV 1 --> A + e(141 -141) = 65.41631 eV 1 --> A + e(142 -142) = 66.90918 eV 1 --> A + e(143 -143) = 67.32275 eV 1 --> A + e(144 -144) = 67.45697 eV 1 --> A + e(145 -145) = 67.53319 eV 1 --> A + e(146 -146) = 67.55611 eV 1 --> A + e(147 -147) = 67.58404 eV 1 --> A + e(148 -148) = 68.21334 eV 1 --> A + e(149 -149) = 68.26868 eV 1 --> A + e(150 -150) = 68.28591 eV 1 --> A + e(151 -151) = 68.51418 eV 1 --> A + e(152 -152) = 69.06128 eV 1 --> A + e(153 -153) = 69.14159 eV 1 --> A + e(154 -154) = 70.65019 eV 1 --> A + e(155 -155) = 70.87292 eV 1 --> A + e(156 -156) = 70.90621 eV 1 --> A + e(157 -157) = 71.01398 eV 1 --> A + e(158 -158) = 71.12884 eV 1 --> A + e(159 -159) = 71.67502 eV 1 --> A + e(160 -160) = 71.69550 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.39167, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.65192 eV 1 --> A + e( 2 - 2) = -5.64868 eV 1 --> A + e( 3 - 3) = -5.34973 eV 1 --> A + e( 4 - 4) = -3.74515 eV 1 --> A + e( 5 - 5) = -2.90144 eV 1 --> A + e( 6 - 6) = -1.25285 eV 1 --> A + e( 7 - 7) = -0.31840 eV 1 --> A + e( 8 - 8) = -0.22662 eV 1 --> A + e( 9 - 9) = 1.91618 eV 1 --> A + e( 10 - 10) = 2.00273 eV 1 --> A + e( 11 - 11) = 2.77654 eV 1 --> A + e( 12 - 12) = 4.26408 eV 1 --> A + e( 13 - 13) = 4.27728 eV 1 --> A + e( 14 - 14) = 4.98615 eV 1 --> A + e( 15 - 15) = 5.05767 eV 1 --> A + e( 16 - 16) = 5.06043 eV 1 --> A + e( 17 - 17) = 5.66228 eV 1 --> A + e( 18 - 18) = 6.35771 eV 1 --> A + e( 19 - 19) = 6.72363 eV 1 --> A + e( 20 - 20) = 6.97510 eV 1 --> A + e( 21 - 21) = 6.98079 eV 1 --> A + e( 22 - 22) = 7.02638 eV 1 --> A + e( 23 - 23) = 7.03907 eV 1 --> A + e( 24 - 24) = 8.01805 eV 1 --> A + e( 25 - 25) = 8.83778 eV 1 --> A + e( 26 - 26) = 8.94907 eV 1 --> A + e( 27 - 27) = 9.13152 eV 1 --> A + e( 28 - 28) = 9.37637 eV 1 --> A + e( 29 - 29) = 9.42039 eV 1 --> A + e( 30 - 30) = 9.76997 eV 1 --> A + e( 31 - 31) = 10.18901 eV 1 --> A + e( 32 - 32) = 11.66719 eV 1 --> A + e( 33 - 33) = 19.01443 eV 1 --> A + e( 34 - 34) = 19.10618 eV 1 --> A + e( 35 - 35) = 20.17407 eV 1 --> A + e( 36 - 36) = 21.30103 eV 1 --> A + e( 37 - 37) = 21.35888 eV 1 --> A + e( 38 - 38) = 22.14580 eV 1 --> A + e( 39 - 39) = 22.15082 eV 1 --> A + e( 40 - 40) = 22.30320 eV 1 --> A + e( 41 - 41) = 22.55554 eV 1 --> A + e( 42 - 42) = 22.81403 eV 1 --> A + e( 43 - 43) = 23.18620 eV 1 --> A + e( 44 - 44) = 23.45486 eV 1 --> A + e( 45 - 45) = 23.70090 eV 1 --> A + e( 46 - 46) = 23.98594 eV 1 --> A + e( 47 - 47) = 24.10733 eV 1 --> A + e( 48 - 48) = 24.41757 eV 1 --> A + e( 49 - 49) = 24.42701 eV 1 --> A + e( 50 - 50) = 24.55737 eV 1 --> A + e( 51 - 51) = 24.93596 eV 1 --> A + e( 52 - 52) = 24.94340 eV 1 --> A + e( 53 - 53) = 25.19546 eV 1 --> A + e( 54 - 54) = 25.49818 eV 1 --> A + e( 55 - 55) = 25.67448 eV 1 --> A + e( 56 - 56) = 26.50256 eV 1 --> A + e( 57 - 57) = 26.77275 eV 1 --> A + e( 58 - 58) = 26.90045 eV 1 --> A + e( 59 - 59) = 26.98588 eV 1 --> A + e( 60 - 60) = 27.06002 eV 1 --> A + e( 61 - 61) = 27.42313 eV 1 --> A + e( 62 - 62) = 27.53800 eV 1 --> A + e( 63 - 63) = 27.60812 eV 1 --> A + e( 64 - 64) = 28.08228 eV 1 --> A + e( 65 - 65) = 30.29339 eV 1 --> A + e( 66 - 66) = 32.09566 eV 1 --> A + e( 67 - 67) = 32.15676 eV 1 --> A + e( 68 - 68) = 33.27619 eV 1 --> A + e( 69 - 69) = 33.62156 eV 1 --> A + e( 70 - 70) = 34.01399 eV 1 --> A + e( 71 - 71) = 34.19184 eV 1 --> A + e( 72 - 72) = 34.20661 eV 1 --> A + e( 73 - 73) = 34.52810 eV 1 --> A + e( 74 - 74) = 35.09267 eV 1 --> A + e( 75 - 75) = 35.15593 eV 1 --> A + e( 76 - 76) = 35.32770 eV 1 --> A + e( 77 - 77) = 35.55837 eV 1 --> A + e( 78 - 78) = 36.51244 eV 1 --> A + e( 79 - 79) = 36.54556 eV 1 --> A + e( 80 - 80) = 36.55401 eV 1 --> A + e( 81 - 81) = 37.19540 eV 1 --> A + e( 82 - 82) = 38.41944 eV 1 --> A + e( 83 - 83) = 39.67332 eV 1 --> A + e( 84 - 84) = 39.80759 eV 1 --> A + e( 85 - 85) = 40.62103 eV 1 --> A + e( 86 - 86) = 41.13953 eV 1 --> A + e( 87 - 87) = 41.17505 eV 1 --> A + e( 88 - 88) = 41.28639 eV 1 --> A + e( 89 - 89) = 43.09822 eV 1 --> A + e( 90 - 90) = 43.61183 eV 1 --> A + e( 91 - 91) = 45.12574 eV 1 --> A + e( 92 - 92) = 45.20175 eV 1 --> A + e( 93 - 93) = 45.61425 eV 1 --> A + e( 94 - 94) = 46.49879 eV 1 --> A + e( 95 - 95) = 46.70485 eV 1 --> A + e( 96 - 96) = 46.77814 eV 1 --> A + e( 97 - 97) = 46.94644 eV 1 --> A + e( 98 - 98) = 49.29986 eV 1 --> A + e( 99 - 99) = 49.34184 eV 1 --> A + e(100 -100) = 49.77277 eV 1 --> A + e(101 -101) = 50.51006 eV 1 --> A + e(102 -102) = 52.63834 eV 1 --> A + e(103 -103) = 52.86839 eV 1 --> A + e(104 -104) = 52.97852 eV 1 --> A + e(105 -105) = 53.34946 eV 1 --> A + e(106 -106) = 53.42817 eV 1 --> A + e(107 -107) = 53.71974 eV 1 --> A + e(108 -108) = 53.78004 eV 1 --> A + e(109 -109) = 53.84698 eV 1 --> A + e(110 -110) = 53.84833 eV 1 --> A + e(111 -111) = 54.15697 eV 1 --> A + e(112 -112) = 54.44065 eV 1 --> A + e(113 -113) = 54.58660 eV 1 --> A + e(114 -114) = 55.15122 eV 1 --> A + e(115 -115) = 55.36183 eV 1 --> A + e(116 -116) = 55.37317 eV 1 --> A + e(117 -117) = 55.40075 eV 1 --> A + e(118 -118) = 55.54975 eV 1 --> A + e(119 -119) = 56.27574 eV 1 --> A + e(120 -120) = 57.68255 eV 1 --> A + e(121 -121) = 57.72816 eV 1 --> A + e(122 -122) = 57.91131 eV 1 --> A + e(123 -123) = 57.92290 eV 1 --> A + e(124 -124) = 58.00219 eV 1 --> A + e(125 -125) = 58.12384 eV 1 --> A + e(126 -126) = 58.43200 eV 1 --> A + e(127 -127) = 58.47073 eV 1 --> A + e(128 -128) = 58.49102 eV 1 --> A + e(129 -129) = 59.11625 eV 1 --> A + e(130 -130) = 60.43732 eV 1 --> A + e(131 -131) = 60.50404 eV 1 --> A + e(132 -132) = 61.83801 eV 1 --> A + e(133 -133) = 62.07209 eV 1 --> A + e(134 -134) = 63.27727 eV 1 --> A + e(135 -135) = 63.32917 eV 1 --> A + e(136 -136) = 63.94356 eV 1 --> A + e(137 -137) = 64.01803 eV 1 --> A + e(138 -138) = 64.81456 eV 1 --> A + e(139 -139) = 65.41803 eV 1 --> A + e(140 -140) = 65.44777 eV 1 --> A + e(141 -141) = 65.54629 eV 1 --> A + e(142 -142) = 66.83373 eV 1 --> A + e(143 -143) = 67.19430 eV 1 --> A + e(144 -144) = 67.37228 eV 1 --> A + e(145 -145) = 67.49394 eV 1 --> A + e(146 -146) = 67.53995 eV 1 --> A + e(147 -147) = 67.54375 eV 1 --> A + e(148 -148) = 68.11225 eV 1 --> A + e(149 -149) = 68.23060 eV 1 --> A + e(150 -150) = 68.43341 eV 1 --> A + e(151 -151) = 68.61024 eV 1 --> A + e(152 -152) = 69.02814 eV 1 --> A + e(153 -153) = 69.16577 eV 1 --> A + e(154 -154) = 70.36577 eV 1 --> A + e(155 -155) = 70.75466 eV 1 --> A + e(156 -156) = 70.86233 eV 1 --> A + e(157 -157) = 71.10989 eV 1 --> A + e(158 -158) = 71.23331 eV 1 --> A + e(159 -159) = 71.57304 eV 1 --> A + e(160 -160) = 71.66424 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.39583, 0.02083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.67151 eV 1 --> A + e( 2 - 2) = -5.66855 eV 1 --> A + e( 3 - 3) = -5.29490 eV 1 --> A + e( 4 - 4) = -3.83511 eV 1 --> A + e( 5 - 5) = -2.78129 eV 1 --> A + e( 6 - 6) = -1.20985 eV 1 --> A + e( 7 - 7) = -0.40294 eV 1 --> A + e( 8 - 8) = -0.26453 eV 1 --> A + e( 9 - 9) = 1.92802 eV 1 --> A + e( 10 - 10) = 2.05847 eV 1 --> A + e( 11 - 11) = 2.73351 eV 1 --> A + e( 12 - 12) = 4.16439 eV 1 --> A + e( 13 - 13) = 4.27573 eV 1 --> A + e( 14 - 14) = 4.96786 eV 1 --> A + e( 15 - 15) = 5.07662 eV 1 --> A + e( 16 - 16) = 5.14188 eV 1 --> A + e( 17 - 17) = 5.60781 eV 1 --> A + e( 18 - 18) = 6.47477 eV 1 --> A + e( 19 - 19) = 6.64349 eV 1 --> A + e( 20 - 20) = 6.99555 eV 1 --> A + e( 21 - 21) = 7.03082 eV 1 --> A + e( 22 - 22) = 7.03639 eV 1 --> A + e( 23 - 23) = 7.10677 eV 1 --> A + e( 24 - 24) = 8.08144 eV 1 --> A + e( 25 - 25) = 8.73861 eV 1 --> A + e( 26 - 26) = 8.89908 eV 1 --> A + e( 27 - 27) = 9.02413 eV 1 --> A + e( 28 - 28) = 9.38842 eV 1 --> A + e( 29 - 29) = 9.41046 eV 1 --> A + e( 30 - 30) = 9.77249 eV 1 --> A + e( 31 - 31) = 10.29156 eV 1 --> A + e( 32 - 32) = 11.65449 eV 1 --> A + e( 33 - 33) = 19.06149 eV 1 --> A + e( 34 - 34) = 19.17516 eV 1 --> A + e( 35 - 35) = 20.19812 eV 1 --> A + e( 36 - 36) = 21.15981 eV 1 --> A + e( 37 - 37) = 21.27220 eV 1 --> A + e( 38 - 38) = 22.17809 eV 1 --> A + e( 39 - 39) = 22.18689 eV 1 --> A + e( 40 - 40) = 22.20735 eV 1 --> A + e( 41 - 41) = 22.54181 eV 1 --> A + e( 42 - 42) = 22.81575 eV 1 --> A + e( 43 - 43) = 23.27063 eV 1 --> A + e( 44 - 44) = 23.47267 eV 1 --> A + e( 45 - 45) = 23.66629 eV 1 --> A + e( 46 - 46) = 23.99144 eV 1 --> A + e( 47 - 47) = 24.07895 eV 1 --> A + e( 48 - 48) = 24.37670 eV 1 --> A + e( 49 - 49) = 24.40716 eV 1 --> A + e( 50 - 50) = 24.54710 eV 1 --> A + e( 51 - 51) = 25.02230 eV 1 --> A + e( 52 - 52) = 25.04376 eV 1 --> A + e( 53 - 53) = 25.12812 eV 1 --> A + e( 54 - 54) = 25.50679 eV 1 --> A + e( 55 - 55) = 25.66522 eV 1 --> A + e( 56 - 56) = 26.42086 eV 1 --> A + e( 57 - 57) = 26.69669 eV 1 --> A + e( 58 - 58) = 26.93390 eV 1 --> A + e( 59 - 59) = 26.93951 eV 1 --> A + e( 60 - 60) = 27.09168 eV 1 --> A + e( 61 - 61) = 27.54864 eV 1 --> A + e( 62 - 62) = 27.58925 eV 1 --> A + e( 63 - 63) = 27.64528 eV 1 --> A + e( 64 - 64) = 28.05255 eV 1 --> A + e( 65 - 65) = 30.33715 eV 1 --> A + e( 66 - 66) = 32.02828 eV 1 --> A + e( 67 - 67) = 32.12625 eV 1 --> A + e( 68 - 68) = 33.16909 eV 1 --> A + e( 69 - 69) = 33.64647 eV 1 --> A + e( 70 - 70) = 34.00752 eV 1 --> A + e( 71 - 71) = 34.24827 eV 1 --> A + e( 72 - 72) = 34.30134 eV 1 --> A + e( 73 - 73) = 34.54144 eV 1 --> A + e( 74 - 74) = 35.05718 eV 1 --> A + e( 75 - 75) = 35.11951 eV 1 --> A + e( 76 - 76) = 35.32919 eV 1 --> A + e( 77 - 77) = 35.63474 eV 1 --> A + e( 78 - 78) = 36.51591 eV 1 --> A + e( 79 - 79) = 36.57982 eV 1 --> A + e( 80 - 80) = 36.59172 eV 1 --> A + e( 81 - 81) = 37.23181 eV 1 --> A + e( 82 - 82) = 38.45991 eV 1 --> A + e( 83 - 83) = 39.71189 eV 1 --> A + e( 84 - 84) = 39.87284 eV 1 --> A + e( 85 - 85) = 40.41839 eV 1 --> A + e( 86 - 86) = 41.05744 eV 1 --> A + e( 87 - 87) = 41.07006 eV 1 --> A + e( 88 - 88) = 41.22777 eV 1 --> A + e( 89 - 89) = 43.12158 eV 1 --> A + e( 90 - 90) = 43.75548 eV 1 --> A + e( 91 - 91) = 45.14895 eV 1 --> A + e( 92 - 92) = 45.26276 eV 1 --> A + e( 93 - 93) = 45.45267 eV 1 --> A + e( 94 - 94) = 46.43365 eV 1 --> A + e( 95 - 95) = 46.76006 eV 1 --> A + e( 96 - 96) = 46.81431 eV 1 --> A + e( 97 - 97) = 46.91861 eV 1 --> A + e( 98 - 98) = 49.21444 eV 1 --> A + e( 99 - 99) = 49.26085 eV 1 --> A + e(100 -100) = 49.79111 eV 1 --> A + e(101 -101) = 50.69729 eV 1 --> A + e(102 -102) = 52.70675 eV 1 --> A + e(103 -103) = 52.78535 eV 1 --> A + e(104 -104) = 53.12269 eV 1 --> A + e(105 -105) = 53.47244 eV 1 --> A + e(106 -106) = 53.55519 eV 1 --> A + e(107 -107) = 53.56980 eV 1 --> A + e(108 -108) = 53.70785 eV 1 --> A + e(109 -109) = 53.81176 eV 1 --> A + e(110 -110) = 53.85872 eV 1 --> A + e(111 -111) = 54.14571 eV 1 --> A + e(112 -112) = 54.44331 eV 1 --> A + e(113 -113) = 54.57042 eV 1 --> A + e(114 -114) = 55.28370 eV 1 --> A + e(115 -115) = 55.29338 eV 1 --> A + e(116 -116) = 55.30139 eV 1 --> A + e(117 -117) = 55.45387 eV 1 --> A + e(118 -118) = 55.60065 eV 1 --> A + e(119 -119) = 56.26607 eV 1 --> A + e(120 -120) = 57.65692 eV 1 --> A + e(121 -121) = 57.76152 eV 1 --> A + e(122 -122) = 57.78364 eV 1 --> A + e(123 -123) = 57.91315 eV 1 --> A + e(124 -124) = 58.00919 eV 1 --> A + e(125 -125) = 58.09950 eV 1 --> A + e(126 -126) = 58.39563 eV 1 --> A + e(127 -127) = 58.43455 eV 1 --> A + e(128 -128) = 58.46117 eV 1 --> A + e(129 -129) = 59.23289 eV 1 --> A + e(130 -130) = 60.40503 eV 1 --> A + e(131 -131) = 60.50649 eV 1 --> A + e(132 -132) = 61.67689 eV 1 --> A + e(133 -133) = 61.83316 eV 1 --> A + e(134 -134) = 63.40666 eV 1 --> A + e(135 -135) = 63.48616 eV 1 --> A + e(136 -136) = 63.86444 eV 1 --> A + e(137 -137) = 63.97945 eV 1 --> A + e(138 -138) = 65.09805 eV 1 --> A + e(139 -139) = 65.49762 eV 1 --> A + e(140 -140) = 65.64713 eV 1 --> A + e(141 -141) = 65.69168 eV 1 --> A + e(142 -142) = 66.75160 eV 1 --> A + e(143 -143) = 67.05041 eV 1 --> A + e(144 -144) = 67.28824 eV 1 --> A + e(145 -145) = 67.43787 eV 1 --> A + e(146 -146) = 67.49691 eV 1 --> A + e(147 -147) = 67.56044 eV 1 --> A + e(148 -148) = 68.00273 eV 1 --> A + e(149 -149) = 68.16952 eV 1 --> A + e(150 -150) = 68.59849 eV 1 --> A + e(151 -151) = 68.71705 eV 1 --> A + e(152 -152) = 68.97307 eV 1 --> A + e(153 -153) = 69.18292 eV 1 --> A + e(154 -154) = 70.05146 eV 1 --> A + e(155 -155) = 70.62361 eV 1 --> A + e(156 -156) = 70.84141 eV 1 --> A + e(157 -157) = 71.21604 eV 1 --> A + e(158 -158) = 71.35095 eV 1 --> A + e(159 -159) = 71.43759 eV 1 --> A + e(160 -160) = 71.63608 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.40000, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.68916 eV 1 --> A + e( 2 - 2) = -5.68648 eV 1 --> A + e( 3 - 3) = -5.23834 eV 1 --> A + e( 4 - 4) = -3.92371 eV 1 --> A + e( 5 - 5) = -2.66013 eV 1 --> A + e( 6 - 6) = -1.16575 eV 1 --> A + e( 7 - 7) = -0.49656 eV 1 --> A + e( 8 - 8) = -0.30493 eV 1 --> A + e( 9 - 9) = 1.94433 eV 1 --> A + e( 10 - 10) = 2.12472 eV 1 --> A + e( 11 - 11) = 2.68796 eV 1 --> A + e( 12 - 12) = 4.04919 eV 1 --> A + e( 13 - 13) = 4.29233 eV 1 --> A + e( 14 - 14) = 4.94323 eV 1 --> A + e( 15 - 15) = 5.09486 eV 1 --> A + e( 16 - 16) = 5.22098 eV 1 --> A + e( 17 - 17) = 5.55792 eV 1 --> A + e( 18 - 18) = 6.56393 eV 1 --> A + e( 19 - 19) = 6.59582 eV 1 --> A + e( 20 - 20) = 7.00695 eV 1 --> A + e( 21 - 21) = 7.03437 eV 1 --> A + e( 22 - 22) = 7.09102 eV 1 --> A + e( 23 - 23) = 7.19414 eV 1 --> A + e( 24 - 24) = 8.14902 eV 1 --> A + e( 25 - 25) = 8.63976 eV 1 --> A + e( 26 - 26) = 8.84229 eV 1 --> A + e( 27 - 27) = 8.91106 eV 1 --> A + e( 28 - 28) = 9.34989 eV 1 --> A + e( 29 - 29) = 9.44371 eV 1 --> A + e( 30 - 30) = 9.77466 eV 1 --> A + e( 31 - 31) = 10.39431 eV 1 --> A + e( 32 - 32) = 11.63651 eV 1 --> A + e( 33 - 33) = 19.11513 eV 1 --> A + e( 34 - 34) = 19.25065 eV 1 --> A + e( 35 - 35) = 20.23158 eV 1 --> A + e( 36 - 36) = 21.01992 eV 1 --> A + e( 37 - 37) = 21.17668 eV 1 --> A + e( 38 - 38) = 22.04698 eV 1 --> A + e( 39 - 39) = 22.23103 eV 1 --> A + e( 40 - 40) = 22.26416 eV 1 --> A + e( 41 - 41) = 22.52971 eV 1 --> A + e( 42 - 42) = 22.82154 eV 1 --> A + e( 43 - 43) = 23.35296 eV 1 --> A + e( 44 - 44) = 23.49947 eV 1 --> A + e( 45 - 45) = 23.62832 eV 1 --> A + e( 46 - 46) = 23.87670 eV 1 --> A + e( 47 - 47) = 24.17958 eV 1 --> A + e( 48 - 48) = 24.33475 eV 1 --> A + e( 49 - 49) = 24.38470 eV 1 --> A + e( 50 - 50) = 24.53833 eV 1 --> A + e( 51 - 51) = 25.06397 eV 1 --> A + e( 52 - 52) = 25.10856 eV 1 --> A + e( 53 - 53) = 25.14634 eV 1 --> A + e( 54 - 54) = 25.51865 eV 1 --> A + e( 55 - 55) = 25.64642 eV 1 --> A + e( 56 - 56) = 26.34155 eV 1 --> A + e( 57 - 57) = 26.61924 eV 1 --> A + e( 58 - 58) = 26.88417 eV 1 --> A + e( 59 - 59) = 26.96835 eV 1 --> A + e( 60 - 60) = 27.12525 eV 1 --> A + e( 61 - 61) = 27.56738 eV 1 --> A + e( 62 - 62) = 27.66759 eV 1 --> A + e( 63 - 63) = 27.74524 eV 1 --> A + e( 64 - 64) = 28.01473 eV 1 --> A + e( 65 - 65) = 30.39208 eV 1 --> A + e( 66 - 66) = 31.95606 eV 1 --> A + e( 67 - 67) = 32.10049 eV 1 --> A + e( 68 - 68) = 33.06071 eV 1 --> A + e( 69 - 69) = 33.67429 eV 1 --> A + e( 70 - 70) = 34.00130 eV 1 --> A + e( 71 - 71) = 34.28985 eV 1 --> A + e( 72 - 72) = 34.40370 eV 1 --> A + e( 73 - 73) = 34.55691 eV 1 --> A + e( 74 - 74) = 35.02327 eV 1 --> A + e( 75 - 75) = 35.08300 eV 1 --> A + e( 76 - 76) = 35.32724 eV 1 --> A + e( 77 - 77) = 35.70949 eV 1 --> A + e( 78 - 78) = 36.51467 eV 1 --> A + e( 79 - 79) = 36.60570 eV 1 --> A + e( 80 - 80) = 36.63475 eV 1 --> A + e( 81 - 81) = 37.28239 eV 1 --> A + e( 82 - 82) = 38.51248 eV 1 --> A + e( 83 - 83) = 39.75111 eV 1 --> A + e( 84 - 84) = 39.93749 eV 1 --> A + e( 85 - 85) = 40.20647 eV 1 --> A + e( 86 - 86) = 40.92696 eV 1 --> A + e( 87 - 87) = 40.99158 eV 1 --> A + e( 88 - 88) = 41.16555 eV 1 --> A + e( 89 - 89) = 43.16444 eV 1 --> A + e( 90 - 90) = 43.91414 eV 1 --> A + e( 91 - 91) = 45.17970 eV 1 --> A + e( 92 - 92) = 45.29387 eV 1 --> A + e( 93 - 93) = 45.33577 eV 1 --> A + e( 94 - 94) = 46.36537 eV 1 --> A + e( 95 - 95) = 46.72321 eV 1 --> A + e( 96 - 96) = 46.88189 eV 1 --> A + e( 97 - 97) = 46.92674 eV 1 --> A + e( 98 - 98) = 49.14800 eV 1 --> A + e( 99 - 99) = 49.16548 eV 1 --> A + e(100 -100) = 49.79035 eV 1 --> A + e(101 -101) = 50.88485 eV 1 --> A + e(102 -102) = 52.71139 eV 1 --> A + e(103 -103) = 52.77821 eV 1 --> A + e(104 -104) = 53.28280 eV 1 --> A + e(105 -105) = 53.42584 eV 1 --> A + e(106 -106) = 53.52060 eV 1 --> A + e(107 -107) = 53.62624 eV 1 --> A + e(108 -108) = 53.75515 eV 1 --> A + e(109 -109) = 53.77545 eV 1 --> A + e(110 -110) = 53.86623 eV 1 --> A + e(111 -111) = 54.13903 eV 1 --> A + e(112 -112) = 54.44549 eV 1 --> A + e(113 -113) = 54.55747 eV 1 --> A + e(114 -114) = 55.20015 eV 1 --> A + e(115 -115) = 55.22642 eV 1 --> A + e(116 -116) = 55.43922 eV 1 --> A + e(117 -117) = 55.53152 eV 1 --> A + e(118 -118) = 55.65142 eV 1 --> A + e(119 -119) = 56.25264 eV 1 --> A + e(120 -120) = 57.48849 eV 1 --> A + e(121 -121) = 57.77732 eV 1 --> A + e(122 -122) = 57.79605 eV 1 --> A + e(123 -123) = 57.81587 eV 1 --> A + e(124 -124) = 58.07966 eV 1 --> A + e(125 -125) = 58.11508 eV 1 --> A + e(126 -126) = 58.35907 eV 1 --> A + e(127 -127) = 58.39899 eV 1 --> A + e(128 -128) = 58.42916 eV 1 --> A + e(129 -129) = 59.34393 eV 1 --> A + e(130 -130) = 60.35593 eV 1 --> A + e(131 -131) = 60.49874 eV 1 --> A + e(132 -132) = 61.28058 eV 1 --> A + e(133 -133) = 61.84719 eV 1 --> A + e(134 -134) = 63.55133 eV 1 --> A + e(135 -135) = 63.66417 eV 1 --> A + e(136 -136) = 63.71377 eV 1 --> A + e(137 -137) = 64.03151 eV 1 --> A + e(138 -138) = 65.37179 eV 1 --> A + e(139 -139) = 65.58056 eV 1 --> A + e(140 -140) = 65.84671 eV 1 --> A + e(141 -141) = 65.84914 eV 1 --> A + e(142 -142) = 66.66163 eV 1 --> A + e(143 -143) = 66.89792 eV 1 --> A + e(144 -144) = 67.20186 eV 1 --> A + e(145 -145) = 67.38837 eV 1 --> A + e(146 -146) = 67.45540 eV 1 --> A + e(147 -147) = 67.58392 eV 1 --> A + e(148 -148) = 67.88254 eV 1 --> A + e(149 -149) = 68.10353 eV 1 --> A + e(150 -150) = 68.76311 eV 1 --> A + e(151 -151) = 68.83117 eV 1 --> A + e(152 -152) = 68.89746 eV 1 --> A + e(153 -153) = 69.17572 eV 1 --> A + e(154 -154) = 69.76209 eV 1 --> A + e(155 -155) = 70.48102 eV 1 --> A + e(156 -156) = 70.81035 eV 1 --> A + e(157 -157) = 71.29331 eV 1 --> A + e(158 -158) = 71.33200 eV 1 --> A + e(159 -159) = 71.48033 eV 1 --> A + e(160 -160) = 71.58842 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.40417, 0.02917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.70494 eV 1 --> A + e( 2 - 2) = -5.70254 eV 1 --> A + e( 3 - 3) = -5.17987 eV 1 --> A + e( 4 - 4) = -4.01078 eV 1 --> A + e( 5 - 5) = -2.53805 eV 1 --> A + e( 6 - 6) = -1.12059 eV 1 --> A + e( 7 - 7) = -0.59761 eV 1 --> A + e( 8 - 8) = -0.34752 eV 1 --> A + e( 9 - 9) = 1.96488 eV 1 --> A + e( 10 - 10) = 2.19995 eV 1 --> A + e( 11 - 11) = 2.64047 eV 1 --> A + e( 12 - 12) = 3.93296 eV 1 --> A + e( 13 - 13) = 4.31368 eV 1 --> A + e( 14 - 14) = 4.91341 eV 1 --> A + e( 15 - 15) = 5.11257 eV 1 --> A + e( 16 - 16) = 5.29800 eV 1 --> A + e( 17 - 17) = 5.51260 eV 1 --> A + e( 18 - 18) = 6.48567 eV 1 --> A + e( 19 - 19) = 6.72014 eV 1 --> A + e( 20 - 20) = 7.01522 eV 1 --> A + e( 21 - 21) = 7.03250 eV 1 --> A + e( 22 - 22) = 7.15555 eV 1 --> A + e( 23 - 23) = 7.28708 eV 1 --> A + e( 24 - 24) = 8.21936 eV 1 --> A + e( 25 - 25) = 8.54137 eV 1 --> A + e( 26 - 26) = 8.77962 eV 1 --> A + e( 27 - 27) = 8.79385 eV 1 --> A + e( 28 - 28) = 9.30563 eV 1 --> A + e( 29 - 29) = 9.47618 eV 1 --> A + e( 30 - 30) = 9.77578 eV 1 --> A + e( 31 - 31) = 10.49532 eV 1 --> A + e( 32 - 32) = 11.61135 eV 1 --> A + e( 33 - 33) = 19.17580 eV 1 --> A + e( 34 - 34) = 19.33204 eV 1 --> A + e( 35 - 35) = 20.27425 eV 1 --> A + e( 36 - 36) = 20.88188 eV 1 --> A + e( 37 - 37) = 21.07401 eV 1 --> A + e( 38 - 38) = 21.91295 eV 1 --> A + e( 39 - 39) = 22.28205 eV 1 --> A + e( 40 - 40) = 22.31488 eV 1 --> A + e( 41 - 41) = 22.51918 eV 1 --> A + e( 42 - 42) = 22.83363 eV 1 --> A + e( 43 - 43) = 23.43361 eV 1 --> A + e( 44 - 44) = 23.53233 eV 1 --> A + e( 45 - 45) = 23.58725 eV 1 --> A + e( 46 - 46) = 23.76138 eV 1 --> A + e( 47 - 47) = 24.28478 eV 1 --> A + e( 48 - 48) = 24.29141 eV 1 --> A + e( 49 - 49) = 24.35903 eV 1 --> A + e( 50 - 50) = 24.53457 eV 1 --> A + e( 51 - 51) = 25.00320 eV 1 --> A + e( 52 - 52) = 25.19591 eV 1 --> A + e( 53 - 53) = 25.25068 eV 1 --> A + e( 54 - 54) = 25.53416 eV 1 --> A + e( 55 - 55) = 25.61914 eV 1 --> A + e( 56 - 56) = 26.26597 eV 1 --> A + e( 57 - 57) = 26.54084 eV 1 --> A + e( 58 - 58) = 26.82055 eV 1 --> A + e( 59 - 59) = 27.00358 eV 1 --> A + e( 60 - 60) = 27.16085 eV 1 --> A + e( 61 - 61) = 27.54342 eV 1 --> A + e( 62 - 62) = 27.77863 eV 1 --> A + e( 63 - 63) = 27.83837 eV 1 --> A + e( 64 - 64) = 27.96902 eV 1 --> A + e( 65 - 65) = 30.45679 eV 1 --> A + e( 66 - 66) = 31.87943 eV 1 --> A + e( 67 - 67) = 32.08054 eV 1 --> A + e( 68 - 68) = 32.95346 eV 1 --> A + e( 69 - 69) = 33.70387 eV 1 --> A + e( 70 - 70) = 33.99498 eV 1 --> A + e( 71 - 71) = 34.33164 eV 1 --> A + e( 72 - 72) = 34.49782 eV 1 --> A + e( 73 - 73) = 34.57415 eV 1 --> A + e( 74 - 74) = 34.99201 eV 1 --> A + e( 75 - 75) = 35.04639 eV 1 --> A + e( 76 - 76) = 35.32222 eV 1 --> A + e( 77 - 77) = 35.78330 eV 1 --> A + e( 78 - 78) = 36.51033 eV 1 --> A + e( 79 - 79) = 36.63127 eV 1 --> A + e( 80 - 80) = 36.67299 eV 1 --> A + e( 81 - 81) = 37.34678 eV 1 --> A + e( 82 - 82) = 38.57707 eV 1 --> A + e( 83 - 83) = 39.79308 eV 1 --> A + e( 84 - 84) = 39.98935 eV 1 --> A + e( 85 - 85) = 40.00232 eV 1 --> A + e( 86 - 86) = 40.78595 eV 1 --> A + e( 87 - 87) = 40.90799 eV 1 --> A + e( 88 - 88) = 41.10046 eV 1 --> A + e( 89 - 89) = 43.22271 eV 1 --> A + e( 90 - 90) = 44.08460 eV 1 --> A + e( 91 - 91) = 45.13795 eV 1 --> A + e( 92 - 92) = 45.21752 eV 1 --> A + e( 93 - 93) = 45.41862 eV 1 --> A + e( 94 - 94) = 46.29475 eV 1 --> A + e( 95 - 95) = 46.66585 eV 1 --> A + e( 96 - 96) = 46.83676 eV 1 --> A + e( 97 - 97) = 47.04180 eV 1 --> A + e( 98 - 98) = 49.05877 eV 1 --> A + e( 99 - 99) = 49.10202 eV 1 --> A + e(100 -100) = 49.77355 eV 1 --> A + e(101 -101) = 51.07213 eV 1 --> A + e(102 -102) = 52.64812 eV 1 --> A + e(103 -103) = 52.85190 eV 1 --> A + e(104 -104) = 53.28946 eV 1 --> A + e(105 -105) = 53.44190 eV 1 --> A + e(106 -106) = 53.53528 eV 1 --> A + e(107 -107) = 53.58498 eV 1 --> A + e(108 -108) = 53.73826 eV 1 --> A + e(109 -109) = 53.87081 eV 1 --> A + e(110 -110) = 53.94004 eV 1 --> A + e(111 -111) = 54.13814 eV 1 --> A + e(112 -112) = 54.45041 eV 1 --> A + e(113 -113) = 54.54800 eV 1 --> A + e(114 -114) = 55.11227 eV 1 --> A + e(115 -115) = 55.15021 eV 1 --> A + e(116 -116) = 55.58630 eV 1 --> A + e(117 -117) = 55.64284 eV 1 --> A + e(118 -118) = 55.70115 eV 1 --> A + e(119 -119) = 56.23235 eV 1 --> A + e(120 -120) = 57.28011 eV 1 --> A + e(121 -121) = 57.71134 eV 1 --> A + e(122 -122) = 57.80278 eV 1 --> A + e(123 -123) = 57.83146 eV 1 --> A + e(124 -124) = 58.06425 eV 1 --> A + e(125 -125) = 58.22965 eV 1 --> A + e(126 -126) = 58.32248 eV 1 --> A + e(127 -127) = 58.36290 eV 1 --> A + e(128 -128) = 58.39761 eV 1 --> A + e(129 -129) = 59.44926 eV 1 --> A + e(130 -130) = 60.29102 eV 1 --> A + e(131 -131) = 60.48170 eV 1 --> A + e(132 -132) = 60.88420 eV 1 --> A + e(133 -133) = 61.87768 eV 1 --> A + e(134 -134) = 63.56613 eV 1 --> A + e(135 -135) = 63.70856 eV 1 --> A + e(136 -136) = 63.86115 eV 1 --> A + e(137 -137) = 64.09882 eV 1 --> A + e(138 -138) = 65.63434 eV 1 --> A + e(139 -139) = 65.66606 eV 1 --> A + e(140 -140) = 66.01530 eV 1 --> A + e(141 -141) = 66.04646 eV 1 --> A + e(142 -142) = 66.56461 eV 1 --> A + e(143 -143) = 66.74166 eV 1 --> A + e(144 -144) = 67.11218 eV 1 --> A + e(145 -145) = 67.34572 eV 1 --> A + e(146 -146) = 67.41596 eV 1 --> A + e(147 -147) = 67.61528 eV 1 --> A + e(148 -148) = 67.75447 eV 1 --> A + e(149 -149) = 68.03489 eV 1 --> A + e(150 -150) = 68.80300 eV 1 --> A + e(151 -151) = 68.92640 eV 1 --> A + e(152 -152) = 68.94987 eV 1 --> A + e(153 -153) = 69.08748 eV 1 --> A + e(154 -154) = 69.56418 eV 1 --> A + e(155 -155) = 70.32556 eV 1 --> A + e(156 -156) = 70.76905 eV 1 --> A + e(157 -157) = 71.14389 eV 1 --> A + e(158 -158) = 71.45698 eV 1 --> A + e(159 -159) = 71.52012 eV 1 --> A + e(160 -160) = 71.62014 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.40833, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.71878 eV 1 --> A + e( 2 - 2) = -5.71674 eV 1 --> A + e( 3 - 3) = -5.11973 eV 1 --> A + e( 4 - 4) = -4.09630 eV 1 --> A + e( 5 - 5) = -2.41512 eV 1 --> A + e( 6 - 6) = -1.07449 eV 1 --> A + e( 7 - 7) = -0.70468 eV 1 --> A + e( 8 - 8) = -0.39210 eV 1 --> A + e( 9 - 9) = 1.98934 eV 1 --> A + e( 10 - 10) = 2.28275 eV 1 --> A + e( 11 - 11) = 2.59161 eV 1 --> A + e( 12 - 12) = 3.81522 eV 1 --> A + e( 13 - 13) = 4.33896 eV 1 --> A + e( 14 - 14) = 4.87943 eV 1 --> A + e( 15 - 15) = 5.12998 eV 1 --> A + e( 16 - 16) = 5.37345 eV 1 --> A + e( 17 - 17) = 5.47106 eV 1 --> A + e( 18 - 18) = 6.40765 eV 1 --> A + e( 19 - 19) = 6.84721 eV 1 --> A + e( 20 - 20) = 7.02088 eV 1 --> A + e( 21 - 21) = 7.03081 eV 1 --> A + e( 22 - 22) = 7.22382 eV 1 --> A + e( 23 - 23) = 7.38439 eV 1 --> A + e( 24 - 24) = 8.29134 eV 1 --> A + e( 25 - 25) = 8.44358 eV 1 --> A + e( 26 - 26) = 8.67216 eV 1 --> A + e( 27 - 27) = 8.71100 eV 1 --> A + e( 28 - 28) = 9.25592 eV 1 --> A + e( 29 - 29) = 9.50781 eV 1 --> A + e( 30 - 30) = 9.77409 eV 1 --> A + e( 31 - 31) = 10.59338 eV 1 --> A + e( 32 - 32) = 11.57865 eV 1 --> A + e( 33 - 33) = 19.24297 eV 1 --> A + e( 34 - 34) = 19.41890 eV 1 --> A + e( 35 - 35) = 20.32587 eV 1 --> A + e( 36 - 36) = 20.74560 eV 1 --> A + e( 37 - 37) = 20.96628 eV 1 --> A + e( 38 - 38) = 21.77788 eV 1 --> A + e( 39 - 39) = 22.33901 eV 1 --> A + e( 40 - 40) = 22.35820 eV 1 --> A + e( 41 - 41) = 22.51010 eV 1 --> A + e( 42 - 42) = 22.85328 eV 1 --> A + e( 43 - 43) = 23.51276 eV 1 --> A + e( 44 - 44) = 23.54315 eV 1 --> A + e( 45 - 45) = 23.56905 eV 1 --> A + e( 46 - 46) = 23.64661 eV 1 --> A + e( 47 - 47) = 24.24562 eV 1 --> A + e( 48 - 48) = 24.32891 eV 1 --> A + e( 49 - 49) = 24.39234 eV 1 --> A + e( 50 - 50) = 24.53302 eV 1 --> A + e( 51 - 51) = 24.94597 eV 1 --> A + e( 52 - 52) = 25.28151 eV 1 --> A + e( 53 - 53) = 25.35627 eV 1 --> A + e( 54 - 54) = 25.55284 eV 1 --> A + e( 55 - 55) = 25.58232 eV 1 --> A + e( 56 - 56) = 26.19257 eV 1 --> A + e( 57 - 57) = 26.46111 eV 1 --> A + e( 58 - 58) = 26.74939 eV 1 --> A + e( 59 - 59) = 27.03942 eV 1 --> A + e( 60 - 60) = 27.19946 eV 1 --> A + e( 61 - 61) = 27.51730 eV 1 --> A + e( 62 - 62) = 27.88001 eV 1 --> A + e( 63 - 63) = 27.91949 eV 1 --> A + e( 64 - 64) = 27.92384 eV 1 --> A + e( 65 - 65) = 30.52981 eV 1 --> A + e( 66 - 66) = 31.79890 eV 1 --> A + e( 67 - 67) = 32.06746 eV 1 --> A + e( 68 - 68) = 32.84724 eV 1 --> A + e( 69 - 69) = 33.73418 eV 1 --> A + e( 70 - 70) = 33.98831 eV 1 --> A + e( 71 - 71) = 34.37263 eV 1 --> A + e( 72 - 72) = 34.58184 eV 1 --> A + e( 73 - 73) = 34.59323 eV 1 --> A + e( 74 - 74) = 34.96488 eV 1 --> A + e( 75 - 75) = 35.00983 eV 1 --> A + e( 76 - 76) = 35.31274 eV 1 --> A + e( 77 - 77) = 35.85535 eV 1 --> A + e( 78 - 78) = 36.49908 eV 1 --> A + e( 79 - 79) = 36.65670 eV 1 --> A + e( 80 - 80) = 36.70664 eV 1 --> A + e( 81 - 81) = 37.42512 eV 1 --> A + e( 82 - 82) = 38.65527 eV 1 --> A + e( 83 - 83) = 39.77028 eV 1 --> A + e( 84 - 84) = 39.83859 eV 1 --> A + e( 85 - 85) = 40.06729 eV 1 --> A + e( 86 - 86) = 40.63571 eV 1 --> A + e( 87 - 87) = 40.82138 eV 1 --> A + e( 88 - 88) = 41.03292 eV 1 --> A + e( 89 - 89) = 43.29356 eV 1 --> A + e( 90 - 90) = 44.26321 eV 1 --> A + e( 91 - 91) = 44.98506 eV 1 --> A + e( 92 - 92) = 45.26169 eV 1 --> A + e( 93 - 93) = 45.50923 eV 1 --> A + e( 94 - 94) = 46.22225 eV 1 --> A + e( 95 - 95) = 46.58724 eV 1 --> A + e( 96 - 96) = 46.78344 eV 1 --> A + e( 97 - 97) = 47.15932 eV 1 --> A + e( 98 - 98) = 48.94330 eV 1 --> A + e( 99 - 99) = 49.07666 eV 1 --> A + e(100 -100) = 49.74248 eV 1 --> A + e(101 -101) = 51.25850 eV 1 --> A + e(102 -102) = 52.59512 eV 1 --> A + e(103 -103) = 52.92674 eV 1 --> A + e(104 -104) = 53.16189 eV 1 --> A + e(105 -105) = 53.43489 eV 1 --> A + e(106 -106) = 53.54805 eV 1 --> A + e(107 -107) = 53.70016 eV 1 --> A + e(108 -108) = 53.71407 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 54.09858 eV 1 --> A + e(111 -111) = 54.14289 eV 1 --> A + e(112 -112) = 54.45789 eV 1 --> A + e(113 -113) = 54.54146 eV 1 --> A + e(114 -114) = 55.02136 eV 1 --> A + e(115 -115) = 55.07395 eV 1 --> A + e(116 -116) = 55.73302 eV 1 --> A + e(117 -117) = 55.75007 eV 1 --> A + e(118 -118) = 55.79383 eV 1 --> A + e(119 -119) = 56.20409 eV 1 --> A + e(120 -120) = 57.06196 eV 1 --> A + e(121 -121) = 57.60030 eV 1 --> A + e(122 -122) = 57.83443 eV 1 --> A + e(123 -123) = 57.86675 eV 1 --> A + e(124 -124) = 58.05339 eV 1 --> A + e(125 -125) = 58.28696 eV 1 --> A + e(126 -126) = 58.32640 eV 1 --> A + e(127 -127) = 58.35229 eV 1 --> A + e(128 -128) = 58.36525 eV 1 --> A + e(129 -129) = 59.54910 eV 1 --> A + e(130 -130) = 60.21126 eV 1 --> A + e(131 -131) = 60.45638 eV 1 --> A + e(132 -132) = 60.48863 eV 1 --> A + e(133 -133) = 61.92266 eV 1 --> A + e(134 -134) = 63.42147 eV 1 --> A + e(135 -135) = 63.87528 eV 1 --> A + e(136 -136) = 64.07502 eV 1 --> A + e(137 -137) = 64.17960 eV 1 --> A + e(138 -138) = 65.75209 eV 1 --> A + e(139 -139) = 65.88347 eV 1 --> A + e(140 -140) = 66.18625 eV 1 --> A + e(141 -141) = 66.24534 eV 1 --> A + e(142 -142) = 66.45972 eV 1 --> A + e(143 -143) = 66.58605 eV 1 --> A + e(144 -144) = 67.01695 eV 1 --> A + e(145 -145) = 67.30911 eV 1 --> A + e(146 -146) = 67.37864 eV 1 --> A + e(147 -147) = 67.61924 eV 1 --> A + e(148 -148) = 67.65383 eV 1 --> A + e(149 -149) = 67.96725 eV 1 --> A + e(150 -150) = 68.69179 eV 1 --> A + e(151 -151) = 68.87322 eV 1 --> A + e(152 -152) = 69.07179 eV 1 --> A + e(153 -153) = 69.08747 eV 1 --> A + e(154 -154) = 69.50415 eV 1 --> A + e(155 -155) = 70.16286 eV 1 --> A + e(156 -156) = 70.71747 eV 1 --> A + e(157 -157) = 70.99198 eV 1 --> A + e(158 -158) = 71.43084 eV 1 --> A + e(159 -159) = 71.59037 eV 1 --> A + e(160 -160) = 71.76920 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.41250, 0.03750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.73074 eV 1 --> A + e( 2 - 2) = -5.72899 eV 1 --> A + e( 3 - 3) = -5.05777 eV 1 --> A + e( 4 - 4) = -4.18023 eV 1 --> A + e( 5 - 5) = -2.29148 eV 1 --> A + e( 6 - 6) = -1.02740 eV 1 --> A + e( 7 - 7) = -0.81649 eV 1 --> A + e( 8 - 8) = -0.43816 eV 1 --> A + e( 9 - 9) = 2.01758 eV 1 --> A + e( 10 - 10) = 2.37180 eV 1 --> A + e( 11 - 11) = 2.54201 eV 1 --> A + e( 12 - 12) = 3.69678 eV 1 --> A + e( 13 - 13) = 4.36783 eV 1 --> A + e( 14 - 14) = 4.84234 eV 1 --> A + e( 15 - 15) = 5.14725 eV 1 --> A + e( 16 - 16) = 5.43304 eV 1 --> A + e( 17 - 17) = 5.44758 eV 1 --> A + e( 18 - 18) = 6.33059 eV 1 --> A + e( 19 - 19) = 6.97588 eV 1 --> A + e( 20 - 20) = 7.02490 eV 1 --> A + e( 21 - 21) = 7.02968 eV 1 --> A + e( 22 - 22) = 7.29590 eV 1 --> A + e( 23 - 23) = 7.48471 eV 1 --> A + e( 24 - 24) = 8.34650 eV 1 --> A + e( 25 - 25) = 8.36560 eV 1 --> A + e( 26 - 26) = 8.54943 eV 1 --> A + e( 27 - 27) = 8.63697 eV 1 --> A + e( 28 - 28) = 9.20250 eV 1 --> A + e( 29 - 29) = 9.53834 eV 1 --> A + e( 30 - 30) = 9.77010 eV 1 --> A + e( 31 - 31) = 10.68990 eV 1 --> A + e( 32 - 32) = 11.54091 eV 1 --> A + e( 33 - 33) = 19.31670 eV 1 --> A + e( 34 - 34) = 19.51168 eV 1 --> A + e( 35 - 35) = 20.38638 eV 1 --> A + e( 36 - 36) = 20.61207 eV 1 --> A + e( 37 - 37) = 20.85409 eV 1 --> A + e( 38 - 38) = 21.64389 eV 1 --> A + e( 39 - 39) = 22.39330 eV 1 --> A + e( 40 - 40) = 22.40341 eV 1 --> A + e( 41 - 41) = 22.50237 eV 1 --> A + e( 42 - 42) = 22.88094 eV 1 --> A + e( 43 - 43) = 23.49686 eV 1 --> A + e( 44 - 44) = 23.53329 eV 1 --> A + e( 45 - 45) = 23.58950 eV 1 --> A + e( 46 - 46) = 23.61153 eV 1 --> A + e( 47 - 47) = 24.20035 eV 1 --> A + e( 48 - 48) = 24.29439 eV 1 --> A + e( 49 - 49) = 24.50075 eV 1 --> A + e( 50 - 50) = 24.53602 eV 1 --> A + e( 51 - 51) = 24.89206 eV 1 --> A + e( 52 - 52) = 25.36908 eV 1 --> A + e( 53 - 53) = 25.46301 eV 1 --> A + e( 54 - 54) = 25.53707 eV 1 --> A + e( 55 - 55) = 25.57453 eV 1 --> A + e( 56 - 56) = 26.12250 eV 1 --> A + e( 57 - 57) = 26.37982 eV 1 --> A + e( 58 - 58) = 26.67155 eV 1 --> A + e( 59 - 59) = 27.07562 eV 1 --> A + e( 60 - 60) = 27.23940 eV 1 --> A + e( 61 - 61) = 27.49008 eV 1 --> A + e( 62 - 62) = 27.86628 eV 1 --> A + e( 63 - 63) = 27.97012 eV 1 --> A + e( 64 - 64) = 28.00002 eV 1 --> A + e( 65 - 65) = 30.60974 eV 1 --> A + e( 66 - 66) = 31.71475 eV 1 --> A + e( 67 - 67) = 32.06176 eV 1 --> A + e( 68 - 68) = 32.74336 eV 1 --> A + e( 69 - 69) = 33.76439 eV 1 --> A + e( 70 - 70) = 33.98107 eV 1 --> A + e( 71 - 71) = 34.41350 eV 1 --> A + e( 72 - 72) = 34.61421 eV 1 --> A + e( 73 - 73) = 34.65241 eV 1 --> A + e( 74 - 74) = 34.94512 eV 1 --> A + e( 75 - 75) = 34.97393 eV 1 --> A + e( 76 - 76) = 35.29957 eV 1 --> A + e( 77 - 77) = 35.92545 eV 1 --> A + e( 78 - 78) = 36.48291 eV 1 --> A + e( 79 - 79) = 36.68049 eV 1 --> A + e( 80 - 80) = 36.73476 eV 1 --> A + e( 81 - 81) = 37.51791 eV 1 --> A + e( 82 - 82) = 38.74753 eV 1 --> A + e( 83 - 83) = 39.55190 eV 1 --> A + e( 84 - 84) = 39.88665 eV 1 --> A + e( 85 - 85) = 40.13208 eV 1 --> A + e( 86 - 86) = 40.48016 eV 1 --> A + e( 87 - 87) = 40.73399 eV 1 --> A + e( 88 - 88) = 40.96349 eV 1 --> A + e( 89 - 89) = 43.37495 eV 1 --> A + e( 90 - 90) = 44.44778 eV 1 --> A + e( 91 - 91) = 44.83561 eV 1 --> A + e( 92 - 92) = 45.31170 eV 1 --> A + e( 93 - 93) = 45.60570 eV 1 --> A + e( 94 - 94) = 46.14838 eV 1 --> A + e( 95 - 95) = 46.48835 eV 1 --> A + e( 96 - 96) = 46.72253 eV 1 --> A + e( 97 - 97) = 47.27939 eV 1 --> A + e( 98 - 98) = 48.82192 eV 1 --> A + e( 99 - 99) = 49.07122 eV 1 --> A + e(100 -100) = 49.70099 eV 1 --> A + e(101 -101) = 51.44331 eV 1 --> A + e(102 -102) = 52.55410 eV 1 --> A + e(103 -103) = 53.00187 eV 1 --> A + e(104 -104) = 53.04413 eV 1 --> A + e(105 -105) = 53.32508 eV 1 --> A + e(106 -106) = 53.60413 eV 1 --> A + e(107 -107) = 53.66146 eV 1 --> A + e(108 -108) = 53.87116 eV 1 --> A + e(109 -109) = 53.90353 eV 1 --> A + e(110 -110) = 54.15485 eV 1 --> A + e(111 -111) = 54.22595 eV 1 --> A + e(112 -112) = 54.46895 eV 1 --> A + e(113 -113) = 54.53648 eV 1 --> A + e(114 -114) = 54.92843 eV 1 --> A + e(115 -115) = 54.99932 eV 1 --> A + e(116 -116) = 55.79868 eV 1 --> A + e(117 -117) = 55.87855 eV 1 --> A + e(118 -118) = 55.98829 eV 1 --> A + e(119 -119) = 56.16641 eV 1 --> A + e(120 -120) = 56.84402 eV 1 --> A + e(121 -121) = 57.48413 eV 1 --> A + e(122 -122) = 57.86679 eV 1 --> A + e(123 -123) = 57.90306 eV 1 --> A + e(124 -124) = 58.04666 eV 1 --> A + e(125 -125) = 58.25269 eV 1 --> A + e(126 -126) = 58.29171 eV 1 --> A + e(127 -127) = 58.33225 eV 1 --> A + e(128 -128) = 58.48223 eV 1 --> A + e(129 -129) = 59.64378 eV 1 --> A + e(130 -130) = 60.09460 eV 1 --> A + e(131 -131) = 60.11759 eV 1 --> A + e(132 -132) = 60.42368 eV 1 --> A + e(133 -133) = 61.98040 eV 1 --> A + e(134 -134) = 63.28054 eV 1 --> A + e(135 -135) = 64.04803 eV 1 --> A + e(136 -136) = 64.27230 eV 1 --> A + e(137 -137) = 64.30359 eV 1 --> A + e(138 -138) = 65.83387 eV 1 --> A + e(139 -139) = 66.11667 eV 1 --> A + e(140 -140) = 66.34778 eV 1 --> A + e(141 -141) = 66.35767 eV 1 --> A + e(142 -142) = 66.44034 eV 1 --> A + e(143 -143) = 66.44377 eV 1 --> A + e(144 -144) = 66.91296 eV 1 --> A + e(145 -145) = 67.27921 eV 1 --> A + e(146 -146) = 67.34449 eV 1 --> A + e(147 -147) = 67.47898 eV 1 --> A + e(148 -148) = 67.69135 eV 1 --> A + e(149 -149) = 67.91350 eV 1 --> A + e(150 -150) = 68.56583 eV 1 --> A + e(151 -151) = 68.60298 eV 1 --> A + e(152 -152) = 69.19560 eV 1 --> A + e(153 -153) = 69.24616 eV 1 --> A + e(154 -154) = 69.50383 eV 1 --> A + e(155 -155) = 70.01019 eV 1 --> A + e(156 -156) = 70.65668 eV 1 --> A + e(157 -157) = 70.83993 eV 1 --> A + e(158 -158) = 71.32179 eV 1 --> A + e(159 -159) = 71.73147 eV 1 --> A + e(160 -160) = 71.92461 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.41667, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74084 eV 1 --> A + e( 2 - 2) = -5.73938 eV 1 --> A + e( 3 - 3) = -4.99411 eV 1 --> A + e( 4 - 4) = -4.26257 eV 1 --> A + e( 5 - 5) = -2.16739 eV 1 --> A + e( 6 - 6) = -0.97961 eV 1 --> A + e( 7 - 7) = -0.93206 eV 1 --> A + e( 8 - 8) = -0.48553 eV 1 --> A + e( 9 - 9) = 2.04925 eV 1 --> A + e( 10 - 10) = 2.46650 eV 1 --> A + e( 11 - 11) = 2.49189 eV 1 --> A + e( 12 - 12) = 3.57821 eV 1 --> A + e( 13 - 13) = 4.39984 eV 1 --> A + e( 14 - 14) = 4.80289 eV 1 --> A + e( 15 - 15) = 5.16456 eV 1 --> A + e( 16 - 16) = 5.39829 eV 1 --> A + e( 17 - 17) = 5.52086 eV 1 --> A + e( 18 - 18) = 6.25427 eV 1 --> A + e( 19 - 19) = 7.02739 eV 1 --> A + e( 20 - 20) = 7.02887 eV 1 --> A + e( 21 - 21) = 7.10673 eV 1 --> A + e( 22 - 22) = 7.37105 eV 1 --> A + e( 23 - 23) = 7.58710 eV 1 --> A + e( 24 - 24) = 8.25027 eV 1 --> A + e( 25 - 25) = 8.42344 eV 1 --> A + e( 26 - 26) = 8.44052 eV 1 --> A + e( 27 - 27) = 8.55793 eV 1 --> A + e( 28 - 28) = 9.14531 eV 1 --> A + e( 29 - 29) = 9.56771 eV 1 --> A + e( 30 - 30) = 9.76335 eV 1 --> A + e( 31 - 31) = 10.78364 eV 1 --> A + e( 32 - 32) = 11.49716 eV 1 --> A + e( 33 - 33) = 19.39652 eV 1 --> A + e( 34 - 34) = 19.60883 eV 1 --> A + e( 35 - 35) = 20.45515 eV 1 --> A + e( 36 - 36) = 20.48147 eV 1 --> A + e( 37 - 37) = 20.73929 eV 1 --> A + e( 38 - 38) = 21.51188 eV 1 --> A + e( 39 - 39) = 22.42012 eV 1 --> A + e( 40 - 40) = 22.47330 eV 1 --> A + e( 41 - 41) = 22.49588 eV 1 --> A + e( 42 - 42) = 22.91673 eV 1 --> A + e( 43 - 43) = 23.42181 eV 1 --> A + e( 44 - 44) = 23.44752 eV 1 --> A + e( 45 - 45) = 23.65648 eV 1 --> A + e( 46 - 46) = 23.66420 eV 1 --> A + e( 47 - 47) = 24.15334 eV 1 --> A + e( 48 - 48) = 24.25534 eV 1 --> A + e( 49 - 49) = 24.54280 eV 1 --> A + e( 50 - 50) = 24.60872 eV 1 --> A + e( 51 - 51) = 24.84168 eV 1 --> A + e( 52 - 52) = 25.45517 eV 1 --> A + e( 53 - 53) = 25.48412 eV 1 --> A + e( 54 - 54) = 25.57071 eV 1 --> A + e( 55 - 55) = 25.60019 eV 1 --> A + e( 56 - 56) = 26.05656 eV 1 --> A + e( 57 - 57) = 26.29885 eV 1 --> A + e( 58 - 58) = 26.58775 eV 1 --> A + e( 59 - 59) = 27.11204 eV 1 --> A + e( 60 - 60) = 27.28162 eV 1 --> A + e( 61 - 61) = 27.46059 eV 1 --> A + e( 62 - 62) = 27.80942 eV 1 --> A + e( 63 - 63) = 28.04747 eV 1 --> A + e( 64 - 64) = 28.06762 eV 1 --> A + e( 65 - 65) = 30.69495 eV 1 --> A + e( 66 - 66) = 31.62749 eV 1 --> A + e( 67 - 67) = 32.06557 eV 1 --> A + e( 68 - 68) = 32.64210 eV 1 --> A + e( 69 - 69) = 33.79368 eV 1 --> A + e( 70 - 70) = 33.97352 eV 1 --> A + e( 71 - 71) = 34.45359 eV 1 --> A + e( 72 - 72) = 34.63640 eV 1 --> A + e( 73 - 73) = 34.70248 eV 1 --> A + e( 74 - 74) = 34.93867 eV 1 --> A + e( 75 - 75) = 34.93959 eV 1 --> A + e( 76 - 76) = 35.28188 eV 1 --> A + e( 77 - 77) = 35.99330 eV 1 --> A + e( 78 - 78) = 36.46172 eV 1 --> A + e( 79 - 79) = 36.70284 eV 1 --> A + e( 80 - 80) = 36.75606 eV 1 --> A + e( 81 - 81) = 37.62437 eV 1 --> A + e( 82 - 82) = 38.85108 eV 1 --> A + e( 83 - 83) = 39.33659 eV 1 --> A + e( 84 - 84) = 39.93803 eV 1 --> A + e( 85 - 85) = 40.19748 eV 1 --> A + e( 86 - 86) = 40.32040 eV 1 --> A + e( 87 - 87) = 40.64714 eV 1 --> A + e( 88 - 88) = 40.89332 eV 1 --> A + e( 89 - 89) = 43.46521 eV 1 --> A + e( 90 - 90) = 44.63614 eV 1 --> A + e( 91 - 91) = 44.68928 eV 1 --> A + e( 92 - 92) = 45.36681 eV 1 --> A + e( 93 - 93) = 45.70624 eV 1 --> A + e( 94 - 94) = 46.07311 eV 1 --> A + e( 95 - 95) = 46.37067 eV 1 --> A + e( 96 - 96) = 46.65432 eV 1 --> A + e( 97 - 97) = 47.40152 eV 1 --> A + e( 98 - 98) = 48.69605 eV 1 --> A + e( 99 - 99) = 49.08396 eV 1 --> A + e(100 -100) = 49.65018 eV 1 --> A + e(101 -101) = 51.62611 eV 1 --> A + e(102 -102) = 52.52534 eV 1 --> A + e(103 -103) = 52.93687 eV 1 --> A + e(104 -104) = 53.07574 eV 1 --> A + e(105 -105) = 53.20612 eV 1 --> A + e(106 -106) = 53.62184 eV 1 --> A + e(107 -107) = 53.64628 eV 1 --> A + e(108 -108) = 53.86630 eV 1 --> A + e(109 -109) = 54.11339 eV 1 --> A + e(110 -110) = 54.17471 eV 1 --> A + e(111 -111) = 54.32149 eV 1 --> A + e(112 -112) = 54.48439 eV 1 --> A + e(113 -113) = 54.53279 eV 1 --> A + e(114 -114) = 54.83494 eV 1 --> A + e(115 -115) = 54.92788 eV 1 --> A + e(116 -116) = 55.84712 eV 1 --> A + e(117 -117) = 56.02245 eV 1 --> A + e(118 -118) = 56.11023 eV 1 --> A + e(119 -119) = 56.22401 eV 1 --> A + e(120 -120) = 56.63435 eV 1 --> A + e(121 -121) = 57.36309 eV 1 --> A + e(122 -122) = 57.90093 eV 1 --> A + e(123 -123) = 57.93958 eV 1 --> A + e(124 -124) = 58.04413 eV 1 --> A + e(125 -125) = 58.21945 eV 1 --> A + e(126 -126) = 58.25485 eV 1 --> A + e(127 -127) = 58.29808 eV 1 --> A + e(128 -128) = 58.61856 eV 1 --> A + e(129 -129) = 59.70303 eV 1 --> A + e(130 -130) = 59.73294 eV 1 --> A + e(131 -131) = 60.01055 eV 1 --> A + e(132 -132) = 60.38447 eV 1 --> A + e(133 -133) = 62.04933 eV 1 --> A + e(134 -134) = 63.14340 eV 1 --> A + e(135 -135) = 64.22271 eV 1 --> A + e(136 -136) = 64.37442 eV 1 --> A + e(137 -137) = 64.54451 eV 1 --> A + e(138 -138) = 65.89617 eV 1 --> A + e(139 -139) = 66.22921 eV 1 --> A + e(140 -140) = 66.32214 eV 1 --> A + e(141 -141) = 66.32916 eV 1 --> A + e(142 -142) = 66.52532 eV 1 --> A + e(143 -143) = 66.64026 eV 1 --> A + e(144 -144) = 66.79978 eV 1 --> A + e(145 -145) = 67.25570 eV 1 --> A + e(146 -146) = 67.31378 eV 1 --> A + e(147 -147) = 67.33531 eV 1 --> A + e(148 -148) = 67.69416 eV 1 --> A + e(149 -149) = 67.90882 eV 1 --> A + e(150 -150) = 68.32897 eV 1 --> A + e(151 -151) = 68.42718 eV 1 --> A + e(152 -152) = 69.32107 eV 1 --> A + e(153 -153) = 69.40049 eV 1 --> A + e(154 -154) = 69.47678 eV 1 --> A + e(155 -155) = 69.91141 eV 1 --> A + e(156 -156) = 70.58440 eV 1 --> A + e(157 -157) = 70.68925 eV 1 --> A + e(158 -158) = 71.19423 eV 1 --> A + e(159 -159) = 71.87909 eV 1 --> A + e(160 -160) = 71.94939 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.42083, 0.04583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74914 eV 1 --> A + e( 2 - 2) = -5.74796 eV 1 --> A + e( 3 - 3) = -4.92863 eV 1 --> A + e( 4 - 4) = -4.34329 eV 1 --> A + e( 5 - 5) = -2.04258 eV 1 --> A + e( 6 - 6) = -1.05057 eV 1 --> A + e( 7 - 7) = -0.93130 eV 1 --> A + e( 8 - 8) = -0.53394 eV 1 --> A + e( 9 - 9) = 2.08399 eV 1 --> A + e( 10 - 10) = 2.44170 eV 1 --> A + e( 11 - 11) = 2.56594 eV 1 --> A + e( 12 - 12) = 3.46023 eV 1 --> A + e( 13 - 13) = 4.43447 eV 1 --> A + e( 14 - 14) = 4.76170 eV 1 --> A + e( 15 - 15) = 5.18254 eV 1 --> A + e( 16 - 16) = 5.36643 eV 1 --> A + e( 17 - 17) = 5.59351 eV 1 --> A + e( 18 - 18) = 6.17872 eV 1 --> A + e( 19 - 19) = 7.02840 eV 1 --> A + e( 20 - 20) = 7.02881 eV 1 --> A + e( 21 - 21) = 7.23851 eV 1 --> A + e( 22 - 22) = 7.44925 eV 1 --> A + e( 23 - 23) = 7.69035 eV 1 --> A + e( 24 - 24) = 8.15523 eV 1 --> A + e( 25 - 25) = 8.29577 eV 1 --> A + e( 26 - 26) = 8.47408 eV 1 --> A + e( 27 - 27) = 8.51604 eV 1 --> A + e( 28 - 28) = 9.08448 eV 1 --> A + e( 29 - 29) = 9.59576 eV 1 --> A + e( 30 - 30) = 9.75400 eV 1 --> A + e( 31 - 31) = 10.87405 eV 1 --> A + e( 32 - 32) = 11.44729 eV 1 --> A + e( 33 - 33) = 19.48240 eV 1 --> A + e( 34 - 34) = 19.71033 eV 1 --> A + e( 35 - 35) = 20.35385 eV 1 --> A + e( 36 - 36) = 20.53174 eV 1 --> A + e( 37 - 37) = 20.62183 eV 1 --> A + e( 38 - 38) = 21.38279 eV 1 --> A + e( 39 - 39) = 22.43999 eV 1 --> A + e( 40 - 40) = 22.49048 eV 1 --> A + e( 41 - 41) = 22.54834 eV 1 --> A + e( 42 - 42) = 22.96022 eV 1 --> A + e( 43 - 43) = 23.31199 eV 1 --> A + e( 44 - 44) = 23.39589 eV 1 --> A + e( 45 - 45) = 23.70341 eV 1 --> A + e( 46 - 46) = 23.73661 eV 1 --> A + e( 47 - 47) = 24.10509 eV 1 --> A + e( 48 - 48) = 24.21192 eV 1 --> A + e( 49 - 49) = 24.55472 eV 1 --> A + e( 50 - 50) = 24.71488 eV 1 --> A + e( 51 - 51) = 24.79484 eV 1 --> A + e( 52 - 52) = 25.42227 eV 1 --> A + e( 53 - 53) = 25.54140 eV 1 --> A + e( 54 - 54) = 25.62954 eV 1 --> A + e( 55 - 55) = 25.67843 eV 1 --> A + e( 56 - 56) = 25.99440 eV 1 --> A + e( 57 - 57) = 26.21605 eV 1 --> A + e( 58 - 58) = 26.49876 eV 1 --> A + e( 59 - 59) = 27.14847 eV 1 --> A + e( 60 - 60) = 27.32528 eV 1 --> A + e( 61 - 61) = 27.42932 eV 1 --> A + e( 62 - 62) = 27.75251 eV 1 --> A + e( 63 - 63) = 28.11306 eV 1 --> A + e( 64 - 64) = 28.12500 eV 1 --> A + e( 65 - 65) = 30.78363 eV 1 --> A + e( 66 - 66) = 31.53746 eV 1 --> A + e( 67 - 67) = 32.07898 eV 1 --> A + e( 68 - 68) = 32.54748 eV 1 --> A + e( 69 - 69) = 33.82145 eV 1 --> A + e( 70 - 70) = 33.96421 eV 1 --> A + e( 71 - 71) = 34.49310 eV 1 --> A + e( 72 - 72) = 34.66040 eV 1 --> A + e( 73 - 73) = 34.72390 eV 1 --> A + e( 74 - 74) = 34.90349 eV 1 --> A + e( 75 - 75) = 34.95592 eV 1 --> A + e( 76 - 76) = 35.26007 eV 1 --> A + e( 77 - 77) = 36.05898 eV 1 --> A + e( 78 - 78) = 36.43543 eV 1 --> A + e( 79 - 79) = 36.72334 eV 1 --> A + e( 80 - 80) = 36.77186 eV 1 --> A + e( 81 - 81) = 37.74446 eV 1 --> A + e( 82 - 82) = 38.96561 eV 1 --> A + e( 83 - 83) = 39.12541 eV 1 --> A + e( 84 - 84) = 39.99290 eV 1 --> A + e( 85 - 85) = 40.15826 eV 1 --> A + e( 86 - 86) = 40.26404 eV 1 --> A + e( 87 - 87) = 40.56191 eV 1 --> A + e( 88 - 88) = 40.82219 eV 1 --> A + e( 89 - 89) = 43.56313 eV 1 --> A + e( 90 - 90) = 44.54674 eV 1 --> A + e( 91 - 91) = 44.82658 eV 1 --> A + e( 92 - 92) = 45.42644 eV 1 --> A + e( 93 - 93) = 45.80919 eV 1 --> A + e( 94 - 94) = 45.99780 eV 1 --> A + e( 95 - 95) = 46.23556 eV 1 --> A + e( 96 - 96) = 46.57843 eV 1 --> A + e( 97 - 97) = 47.52588 eV 1 --> A + e( 98 - 98) = 48.56714 eV 1 --> A + e( 99 - 99) = 49.11208 eV 1 --> A + e(100 -100) = 49.59229 eV 1 --> A + e(101 -101) = 51.80634 eV 1 --> A + e(102 -102) = 52.50924 eV 1 --> A + e(103 -103) = 52.84064 eV 1 --> A + e(104 -104) = 53.07835 eV 1 --> A + e(105 -105) = 53.14737 eV 1 --> A + e(106 -106) = 53.58066 eV 1 --> A + e(107 -107) = 53.68313 eV 1 --> A + e(108 -108) = 53.85862 eV 1 --> A + e(109 -109) = 54.20241 eV 1 --> A + e(110 -110) = 54.33300 eV 1 --> A + e(111 -111) = 54.39050 eV 1 --> A + e(112 -112) = 54.50579 eV 1 --> A + e(113 -113) = 54.52971 eV 1 --> A + e(114 -114) = 54.74224 eV 1 --> A + e(115 -115) = 54.86038 eV 1 --> A + e(116 -116) = 55.89497 eV 1 --> A + e(117 -117) = 56.02229 eV 1 --> A + e(118 -118) = 56.16469 eV 1 --> A + e(119 -119) = 56.44891 eV 1 --> A + e(120 -120) = 56.49593 eV 1 --> A + e(121 -121) = 57.23914 eV 1 --> A + e(122 -122) = 57.93304 eV 1 --> A + e(123 -123) = 57.97547 eV 1 --> A + e(124 -124) = 58.04507 eV 1 --> A + e(125 -125) = 58.18849 eV 1 --> A + e(126 -126) = 58.21795 eV 1 --> A + e(127 -127) = 58.26395 eV 1 --> A + e(128 -128) = 58.76006 eV 1 --> A + e(129 -129) = 59.31477 eV 1 --> A + e(130 -130) = 59.81746 eV 1 --> A + e(131 -131) = 59.89398 eV 1 --> A + e(132 -132) = 60.33949 eV 1 --> A + e(133 -133) = 62.12809 eV 1 --> A + e(134 -134) = 63.01002 eV 1 --> A + e(135 -135) = 64.39394 eV 1 --> A + e(136 -136) = 64.48240 eV 1 --> A + e(137 -137) = 64.79524 eV 1 --> A + e(138 -138) = 65.90121 eV 1 --> A + e(139 -139) = 66.10508 eV 1 --> A + e(140 -140) = 66.27252 eV 1 --> A + e(141 -141) = 66.49484 eV 1 --> A + e(142 -142) = 66.68529 eV 1 --> A + e(143 -143) = 66.69678 eV 1 --> A + e(144 -144) = 66.83519 eV 1 --> A + e(145 -145) = 67.19058 eV 1 --> A + e(146 -146) = 67.23878 eV 1 --> A + e(147 -147) = 67.28539 eV 1 --> A + e(148 -148) = 67.64069 eV 1 --> A + e(149 -149) = 67.97796 eV 1 --> A + e(150 -150) = 68.07130 eV 1 --> A + e(151 -151) = 68.27760 eV 1 --> A + e(152 -152) = 69.36467 eV 1 --> A + e(153 -153) = 69.44798 eV 1 --> A + e(154 -154) = 69.55023 eV 1 --> A + e(155 -155) = 69.91541 eV 1 --> A + e(156 -156) = 70.50309 eV 1 --> A + e(157 -157) = 70.54049 eV 1 --> A + e(158 -158) = 71.05172 eV 1 --> A + e(159 -159) = 71.97098 eV 1 --> A + e(160 -160) = 72.03251 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.42500, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.75556 eV 1 --> A + e( 2 - 2) = -5.75467 eV 1 --> A + e( 3 - 3) = -4.86141 eV 1 --> A + e( 4 - 4) = -4.42237 eV 1 --> A + e( 5 - 5) = -1.91753 eV 1 --> A + e( 6 - 6) = -1.17128 eV 1 --> A + e( 7 - 7) = -0.88221 eV 1 --> A + e( 8 - 8) = -0.58290 eV 1 --> A + e( 9 - 9) = 2.12150 eV 1 --> A + e( 10 - 10) = 2.39230 eV 1 --> A + e( 11 - 11) = 2.66917 eV 1 --> A + e( 12 - 12) = 3.34238 eV 1 --> A + e( 13 - 13) = 4.47144 eV 1 --> A + e( 14 - 14) = 4.71954 eV 1 --> A + e( 15 - 15) = 5.20121 eV 1 --> A + e( 16 - 16) = 5.33703 eV 1 --> A + e( 17 - 17) = 5.66559 eV 1 --> A + e( 18 - 18) = 6.10386 eV 1 --> A + e( 19 - 19) = 7.02843 eV 1 --> A + e( 20 - 20) = 7.02948 eV 1 --> A + e( 21 - 21) = 7.37137 eV 1 --> A + e( 22 - 22) = 7.53031 eV 1 --> A + e( 23 - 23) = 7.79417 eV 1 --> A + e( 24 - 24) = 8.06117 eV 1 --> A + e( 25 - 25) = 8.16645 eV 1 --> A + e( 26 - 26) = 8.38616 eV 1 --> A + e( 27 - 27) = 8.59151 eV 1 --> A + e( 28 - 28) = 9.02065 eV 1 --> A + e( 29 - 29) = 9.62225 eV 1 --> A + e( 30 - 30) = 9.74204 eV 1 --> A + e( 31 - 31) = 10.96102 eV 1 --> A + e( 32 - 32) = 11.39224 eV 1 --> A + e( 33 - 33) = 19.57405 eV 1 --> A + e( 34 - 34) = 19.81584 eV 1 --> A + e( 35 - 35) = 20.22948 eV 1 --> A + e( 36 - 36) = 20.50361 eV 1 --> A + e( 37 - 37) = 20.61605 eV 1 --> A + e( 38 - 38) = 21.25747 eV 1 --> A + e( 39 - 39) = 22.45384 eV 1 --> A + e( 40 - 40) = 22.48611 eV 1 --> A + e( 41 - 41) = 22.62911 eV 1 --> A + e( 42 - 42) = 23.00917 eV 1 --> A + e( 43 - 43) = 23.20451 eV 1 --> A + e( 44 - 44) = 23.34225 eV 1 --> A + e( 45 - 45) = 23.75265 eV 1 --> A + e( 46 - 46) = 23.80637 eV 1 --> A + e( 47 - 47) = 24.05617 eV 1 --> A + e( 48 - 48) = 24.16439 eV 1 --> A + e( 49 - 49) = 24.57095 eV 1 --> A + e( 50 - 50) = 24.75158 eV 1 --> A + e( 51 - 51) = 24.81902 eV 1 --> A + e( 52 - 52) = 25.35432 eV 1 --> A + e( 53 - 53) = 25.62735 eV 1 --> A + e( 54 - 54) = 25.66182 eV 1 --> A + e( 55 - 55) = 25.78689 eV 1 --> A + e( 56 - 56) = 25.93669 eV 1 --> A + e( 57 - 57) = 26.13348 eV 1 --> A + e( 58 - 58) = 26.40532 eV 1 --> A + e( 59 - 59) = 27.18432 eV 1 --> A + e( 60 - 60) = 27.37245 eV 1 --> A + e( 61 - 61) = 27.39694 eV 1 --> A + e( 62 - 62) = 27.69525 eV 1 --> A + e( 63 - 63) = 28.16471 eV 1 --> A + e( 64 - 64) = 28.17101 eV 1 --> A + e( 65 - 65) = 30.87654 eV 1 --> A + e( 66 - 66) = 31.44529 eV 1 --> A + e( 67 - 67) = 32.10346 eV 1 --> A + e( 68 - 68) = 32.45757 eV 1 --> A + e( 69 - 69) = 33.84727 eV 1 --> A + e( 70 - 70) = 33.95429 eV 1 --> A + e( 71 - 71) = 34.53171 eV 1 --> A + e( 72 - 72) = 34.68605 eV 1 --> A + e( 73 - 73) = 34.71951 eV 1 --> A + e( 74 - 74) = 34.86909 eV 1 --> A + e( 75 - 75) = 34.99042 eV 1 --> A + e( 76 - 76) = 35.23371 eV 1 --> A + e( 77 - 77) = 36.12038 eV 1 --> A + e( 78 - 78) = 36.40571 eV 1 --> A + e( 79 - 79) = 36.74199 eV 1 --> A + e( 80 - 80) = 36.78220 eV 1 --> A + e( 81 - 81) = 37.87796 eV 1 --> A + e( 82 - 82) = 38.92026 eV 1 --> A + e( 83 - 83) = 39.09134 eV 1 --> A + e( 84 - 84) = 39.99512 eV 1 --> A + e( 85 - 85) = 40.05132 eV 1 --> A + e( 86 - 86) = 40.33119 eV 1 --> A + e( 87 - 87) = 40.47902 eV 1 --> A + e( 88 - 88) = 40.75079 eV 1 --> A + e( 89 - 89) = 43.66786 eV 1 --> A + e( 90 - 90) = 44.40798 eV 1 --> A + e( 91 - 91) = 45.01750 eV 1 --> A + e( 92 - 92) = 45.49021 eV 1 --> A + e( 93 - 93) = 45.91348 eV 1 --> A + e( 94 - 94) = 45.92230 eV 1 --> A + e( 95 - 95) = 46.08663 eV 1 --> A + e( 96 - 96) = 46.49678 eV 1 --> A + e( 97 - 97) = 47.65227 eV 1 --> A + e( 98 - 98) = 48.43641 eV 1 --> A + e( 99 - 99) = 49.15338 eV 1 --> A + e(100 -100) = 49.52920 eV 1 --> A + e(101 -101) = 51.98335 eV 1 --> A + e(102 -102) = 52.50603 eV 1 --> A + e(103 -103) = 52.75583 eV 1 --> A + e(104 -104) = 52.94231 eV 1 --> A + e(105 -105) = 53.21579 eV 1 --> A + e(106 -106) = 53.53874 eV 1 --> A + e(107 -107) = 53.71636 eV 1 --> A + e(108 -108) = 53.84795 eV 1 --> A + e(109 -109) = 54.24053 eV 1 --> A + e(110 -110) = 54.43856 eV 1 --> A + e(111 -111) = 54.52659 eV 1 --> A + e(112 -112) = 54.53113 eV 1 --> A + e(113 -113) = 54.55906 eV 1 --> A + e(114 -114) = 54.65193 eV 1 --> A + e(115 -115) = 54.79759 eV 1 --> A + e(116 -116) = 55.88382 eV 1 --> A + e(117 -117) = 55.94289 eV 1 --> A + e(118 -118) = 56.30497 eV 1 --> A + e(119 -119) = 56.30945 eV 1 --> A + e(120 -120) = 56.79661 eV 1 --> A + e(121 -121) = 57.11216 eV 1 --> A + e(122 -122) = 57.96698 eV 1 --> A + e(123 -123) = 58.01168 eV 1 --> A + e(124 -124) = 58.05041 eV 1 --> A + e(125 -125) = 58.16031 eV 1 --> A + e(126 -126) = 58.18111 eV 1 --> A + e(127 -127) = 58.22935 eV 1 --> A + e(128 -128) = 58.90514 eV 1 --> A + e(129 -129) = 58.93086 eV 1 --> A + e(130 -130) = 59.76793 eV 1 --> A + e(131 -131) = 59.89744 eV 1 --> A + e(132 -132) = 60.28914 eV 1 --> A + e(133 -133) = 62.21563 eV 1 --> A + e(134 -134) = 62.88138 eV 1 --> A + e(135 -135) = 64.55393 eV 1 --> A + e(136 -136) = 64.59179 eV 1 --> A + e(137 -137) = 65.05268 eV 1 --> A + e(138 -138) = 65.83520 eV 1 --> A + e(139 -139) = 65.97931 eV 1 --> A + e(140 -140) = 66.31375 eV 1 --> A + e(141 -141) = 66.44896 eV 1 --> A + e(142 -142) = 66.76198 eV 1 --> A + e(143 -143) = 66.83547 eV 1 --> A + e(144 -144) = 67.02609 eV 1 --> A + e(145 -145) = 67.04704 eV 1 --> A + e(146 -146) = 67.22977 eV 1 --> A + e(147 -147) = 67.26196 eV 1 --> A + e(148 -148) = 67.56004 eV 1 --> A + e(149 -149) = 67.83956 eV 1 --> A + e(150 -150) = 68.09355 eV 1 --> A + e(151 -151) = 68.11799 eV 1 --> A + e(152 -152) = 69.19076 eV 1 --> A + e(153 -153) = 69.57673 eV 1 --> A + e(154 -154) = 69.69466 eV 1 --> A + e(155 -155) = 69.99569 eV 1 --> A + e(156 -156) = 70.39510 eV 1 --> A + e(157 -157) = 70.41281 eV 1 --> A + e(158 -158) = 70.89751 eV 1 --> A + e(159 -159) = 71.99125 eV 1 --> A + e(160 -160) = 72.09859 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.42917, 0.05417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76010 eV 1 --> A + e( 2 - 2) = -5.75951 eV 1 --> A + e( 3 - 3) = -4.79246 eV 1 --> A + e( 4 - 4) = -4.49957 eV 1 --> A + e( 5 - 5) = -1.79215 eV 1 --> A + e( 6 - 6) = -1.29360 eV 1 --> A + e( 7 - 7) = -0.83265 eV 1 --> A + e( 8 - 8) = -0.63245 eV 1 --> A + e( 9 - 9) = 2.16191 eV 1 --> A + e( 10 - 10) = 2.34323 eV 1 --> A + e( 11 - 11) = 2.77576 eV 1 --> A + e( 12 - 12) = 3.22580 eV 1 --> A + e( 13 - 13) = 4.51018 eV 1 --> A + e( 14 - 14) = 4.67720 eV 1 --> A + e( 15 - 15) = 5.22059 eV 1 --> A + e( 16 - 16) = 5.31065 eV 1 --> A + e( 17 - 17) = 5.73793 eV 1 --> A + e( 18 - 18) = 6.02967 eV 1 --> A + e( 19 - 19) = 7.02849 eV 1 --> A + e( 20 - 20) = 7.02963 eV 1 --> A + e( 21 - 21) = 7.50514 eV 1 --> A + e( 22 - 22) = 7.61378 eV 1 --> A + e( 23 - 23) = 7.89732 eV 1 --> A + e( 24 - 24) = 7.96810 eV 1 --> A + e( 25 - 25) = 8.03577 eV 1 --> A + e( 26 - 26) = 8.29409 eV 1 --> A + e( 27 - 27) = 8.66647 eV 1 --> A + e( 28 - 28) = 8.95399 eV 1 --> A + e( 29 - 29) = 9.64725 eV 1 --> A + e( 30 - 30) = 9.72756 eV 1 --> A + e( 31 - 31) = 11.04414 eV 1 --> A + e( 32 - 32) = 11.33189 eV 1 --> A + e( 33 - 33) = 19.67119 eV 1 --> A + e( 34 - 34) = 19.92484 eV 1 --> A + e( 35 - 35) = 20.10938 eV 1 --> A + e( 36 - 36) = 20.38529 eV 1 --> A + e( 37 - 37) = 20.70689 eV 1 --> A + e( 38 - 38) = 21.13650 eV 1 --> A + e( 39 - 39) = 22.46336 eV 1 --> A + e( 40 - 40) = 22.48239 eV 1 --> A + e( 41 - 41) = 22.71481 eV 1 --> A + e( 42 - 42) = 23.06217 eV 1 --> A + e( 43 - 43) = 23.09971 eV 1 --> A + e( 44 - 44) = 23.28705 eV 1 --> A + e( 45 - 45) = 23.80294 eV 1 --> A + e( 46 - 46) = 23.87376 eV 1 --> A + e( 47 - 47) = 24.00620 eV 1 --> A + e( 48 - 48) = 24.11300 eV 1 --> A + e( 49 - 49) = 24.59135 eV 1 --> A + e( 50 - 50) = 24.71226 eV 1 --> A + e( 51 - 51) = 24.92008 eV 1 --> A + e( 52 - 52) = 25.27881 eV 1 --> A + e( 53 - 53) = 25.69837 eV 1 --> A + e( 54 - 54) = 25.71296 eV 1 --> A + e( 55 - 55) = 25.88148 eV 1 --> A + e( 56 - 56) = 25.89403 eV 1 --> A + e( 57 - 57) = 26.05108 eV 1 --> A + e( 58 - 58) = 26.30812 eV 1 --> A + e( 59 - 59) = 27.22067 eV 1 --> A + e( 60 - 60) = 27.36218 eV 1 --> A + e( 61 - 61) = 27.42344 eV 1 --> A + e( 62 - 62) = 27.63785 eV 1 --> A + e( 63 - 63) = 28.20174 eV 1 --> A + e( 64 - 64) = 28.20474 eV 1 --> A + e( 65 - 65) = 30.97003 eV 1 --> A + e( 66 - 66) = 31.35279 eV 1 --> A + e( 67 - 67) = 32.13840 eV 1 --> A + e( 68 - 68) = 32.37715 eV 1 --> A + e( 69 - 69) = 33.87085 eV 1 --> A + e( 70 - 70) = 33.94183 eV 1 --> A + e( 71 - 71) = 34.56923 eV 1 --> A + e( 72 - 72) = 34.70045 eV 1 --> A + e( 73 - 73) = 34.71322 eV 1 --> A + e( 74 - 74) = 34.83560 eV 1 --> A + e( 75 - 75) = 35.03751 eV 1 --> A + e( 76 - 76) = 35.20271 eV 1 --> A + e( 77 - 77) = 36.17861 eV 1 --> A + e( 78 - 78) = 36.36916 eV 1 --> A + e( 79 - 79) = 36.75865 eV 1 --> A + e( 80 - 80) = 36.78647 eV 1 --> A + e( 81 - 81) = 38.02424 eV 1 --> A + e( 82 - 82) = 38.72227 eV 1 --> A + e( 83 - 83) = 39.22523 eV 1 --> A + e( 84 - 84) = 39.83342 eV 1 --> A + e( 85 - 85) = 40.11356 eV 1 --> A + e( 86 - 86) = 40.39901 eV 1 --> A + e( 87 - 87) = 40.39936 eV 1 --> A + e( 88 - 88) = 40.67967 eV 1 --> A + e( 89 - 89) = 43.77867 eV 1 --> A + e( 90 - 90) = 44.27317 eV 1 --> A + e( 91 - 91) = 45.20743 eV 1 --> A + e( 92 - 92) = 45.55749 eV 1 --> A + e( 93 - 93) = 45.84706 eV 1 --> A + e( 94 - 94) = 45.92624 eV 1 --> A + e( 95 - 95) = 46.01764 eV 1 --> A + e( 96 - 96) = 46.40936 eV 1 --> A + e( 97 - 97) = 47.78041 eV 1 --> A + e( 98 - 98) = 48.30467 eV 1 --> A + e( 99 - 99) = 49.20499 eV 1 --> A + e(100 -100) = 49.46283 eV 1 --> A + e(101 -101) = 52.15659 eV 1 --> A + e(102 -102) = 52.51580 eV 1 --> A + e(103 -103) = 52.68308 eV 1 --> A + e(104 -104) = 52.79863 eV 1 --> A + e(105 -105) = 53.27998 eV 1 --> A + e(106 -106) = 53.49437 eV 1 --> A + e(107 -107) = 53.74632 eV 1 --> A + e(108 -108) = 53.83407 eV 1 --> A + e(109 -109) = 54.28746 eV 1 --> A + e(110 -110) = 54.47128 eV 1 --> A + e(111 -111) = 54.52270 eV 1 --> A + e(112 -112) = 54.56239 eV 1 --> A + e(113 -113) = 54.56567 eV 1 --> A + e(114 -114) = 54.73973 eV 1 --> A + e(115 -115) = 54.78935 eV 1 --> A + e(116 -116) = 55.69609 eV 1 --> A + e(117 -117) = 55.99118 eV 1 --> A + e(118 -118) = 56.21574 eV 1 --> A + e(119 -119) = 56.44435 eV 1 --> A + e(120 -120) = 56.98247 eV 1 --> A + e(121 -121) = 57.11952 eV 1 --> A + e(122 -122) = 58.00154 eV 1 --> A + e(123 -123) = 58.04753 eV 1 --> A + e(124 -124) = 58.06034 eV 1 --> A + e(125 -125) = 58.13321 eV 1 --> A + e(126 -126) = 58.14445 eV 1 --> A + e(127 -127) = 58.19440 eV 1 --> A + e(128 -128) = 58.55280 eV 1 --> A + e(129 -129) = 59.05377 eV 1 --> A + e(130 -130) = 59.63395 eV 1 --> A + e(131 -131) = 59.97281 eV 1 --> A + e(132 -132) = 60.23460 eV 1 --> A + e(133 -133) = 62.31098 eV 1 --> A + e(134 -134) = 62.75669 eV 1 --> A + e(135 -135) = 64.69025 eV 1 --> A + e(136 -136) = 64.69384 eV 1 --> A + e(137 -137) = 65.31299 eV 1 --> A + e(138 -138) = 65.75026 eV 1 --> A + e(139 -139) = 65.85827 eV 1 --> A + e(140 -140) = 66.27198 eV 1 --> A + e(141 -141) = 66.40437 eV 1 --> A + e(142 -142) = 66.90577 eV 1 --> A + e(143 -143) = 66.91065 eV 1 --> A + e(144 -144) = 66.97335 eV 1 --> A + e(145 -145) = 67.18580 eV 1 --> A + e(146 -146) = 67.24311 eV 1 --> A + e(147 -147) = 67.25507 eV 1 --> A + e(148 -148) = 67.46906 eV 1 --> A + e(149 -149) = 67.63902 eV 1 --> A + e(150 -150) = 67.95177 eV 1 --> A + e(151 -151) = 68.23952 eV 1 --> A + e(152 -152) = 68.99453 eV 1 --> A + e(153 -153) = 69.70751 eV 1 --> A + e(154 -154) = 69.83301 eV 1 --> A + e(155 -155) = 70.11456 eV 1 --> A + e(156 -156) = 70.25174 eV 1 --> A + e(157 -157) = 70.31342 eV 1 --> A + e(158 -158) = 70.73584 eV 1 --> A + e(159 -159) = 72.01078 eV 1 --> A + e(160 -160) = 72.08151 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.43333, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76276 eV 1 --> A + e( 2 - 2) = -5.76246 eV 1 --> A + e( 3 - 3) = -4.72179 eV 1 --> A + e( 4 - 4) = -4.57533 eV 1 --> A + e( 5 - 5) = -1.66686 eV 1 --> A + e( 6 - 6) = -1.41719 eV 1 --> A + e( 7 - 7) = -0.78272 eV 1 --> A + e( 8 - 8) = -0.68251 eV 1 --> A + e( 9 - 9) = 2.20445 eV 1 --> A + e( 10 - 10) = 2.29546 eV 1 --> A + e( 11 - 11) = 2.88511 eV 1 --> A + e( 12 - 12) = 3.11081 eV 1 --> A + e( 13 - 13) = 4.55052 eV 1 --> A + e( 14 - 14) = 4.63419 eV 1 --> A + e( 15 - 15) = 5.24123 eV 1 --> A + e( 16 - 16) = 5.28570 eV 1 --> A + e( 17 - 17) = 5.81027 eV 1 --> A + e( 18 - 18) = 5.95607 eV 1 --> A + e( 19 - 19) = 7.02872 eV 1 --> A + e( 20 - 20) = 7.02952 eV 1 --> A + e( 21 - 21) = 7.63828 eV 1 --> A + e( 22 - 22) = 7.69953 eV 1 --> A + e( 23 - 23) = 7.87683 eV 1 --> A + e( 24 - 24) = 7.90400 eV 1 --> A + e( 25 - 25) = 7.99937 eV 1 --> A + e( 26 - 26) = 8.19877 eV 1 --> A + e( 27 - 27) = 8.74084 eV 1 --> A + e( 28 - 28) = 8.88496 eV 1 --> A + e( 29 - 29) = 9.67033 eV 1 --> A + e( 30 - 30) = 9.71069 eV 1 --> A + e( 31 - 31) = 11.12321 eV 1 --> A + e( 32 - 32) = 11.26775 eV 1 --> A + e( 33 - 33) = 19.77357 eV 1 --> A + e( 34 - 34) = 19.99285 eV 1 --> A + e( 35 - 35) = 20.03685 eV 1 --> A + e( 36 - 36) = 20.26793 eV 1 --> A + e( 37 - 37) = 20.80526 eV 1 --> A + e( 38 - 38) = 21.02034 eV 1 --> A + e( 39 - 39) = 22.46972 eV 1 --> A + e( 40 - 40) = 22.47867 eV 1 --> A + e( 41 - 41) = 22.80548 eV 1 --> A + e( 42 - 42) = 22.99799 eV 1 --> A + e( 43 - 43) = 23.11717 eV 1 --> A + e( 44 - 44) = 23.23062 eV 1 --> A + e( 45 - 45) = 23.85428 eV 1 --> A + e( 46 - 46) = 23.93806 eV 1 --> A + e( 47 - 47) = 23.95564 eV 1 --> A + e( 48 - 48) = 24.05800 eV 1 --> A + e( 49 - 49) = 24.61578 eV 1 --> A + e( 50 - 50) = 24.67630 eV 1 --> A + e( 51 - 51) = 25.01698 eV 1 --> A + e( 52 - 52) = 25.19725 eV 1 --> A + e( 53 - 53) = 25.73894 eV 1 --> A + e( 54 - 54) = 25.79819 eV 1 --> A + e( 55 - 55) = 25.83034 eV 1 --> A + e( 56 - 56) = 25.96724 eV 1 --> A + e( 57 - 57) = 26.00023 eV 1 --> A + e( 58 - 58) = 26.20782 eV 1 --> A + e( 59 - 59) = 27.25668 eV 1 --> A + e( 60 - 60) = 27.32779 eV 1 --> A + e( 61 - 61) = 27.47391 eV 1 --> A + e( 62 - 62) = 27.58177 eV 1 --> A + e( 63 - 63) = 28.22398 eV 1 --> A + e( 64 - 64) = 28.22484 eV 1 --> A + e( 65 - 65) = 31.06562 eV 1 --> A + e( 66 - 66) = 31.25705 eV 1 --> A + e( 67 - 67) = 32.18445 eV 1 --> A + e( 68 - 68) = 32.30297 eV 1 --> A + e( 69 - 69) = 33.89210 eV 1 --> A + e( 70 - 70) = 33.92744 eV 1 --> A + e( 71 - 71) = 34.60539 eV 1 --> A + e( 72 - 72) = 34.67160 eV 1 --> A + e( 73 - 73) = 34.74197 eV 1 --> A + e( 74 - 74) = 34.80316 eV 1 --> A + e( 75 - 75) = 35.08323 eV 1 --> A + e( 76 - 76) = 35.16708 eV 1 --> A + e( 77 - 77) = 36.23370 eV 1 --> A + e( 78 - 78) = 36.32823 eV 1 --> A + e( 79 - 79) = 36.77113 eV 1 --> A + e( 80 - 80) = 36.78597 eV 1 --> A + e( 81 - 81) = 38.18285 eV 1 --> A + e( 82 - 82) = 38.53267 eV 1 --> A + e( 83 - 83) = 39.36854 eV 1 --> A + e( 84 - 84) = 39.67390 eV 1 --> A + e( 85 - 85) = 40.17935 eV 1 --> A + e( 86 - 86) = 40.32225 eV 1 --> A + e( 87 - 87) = 40.46822 eV 1 --> A + e( 88 - 88) = 40.60756 eV 1 --> A + e( 89 - 89) = 43.89503 eV 1 --> A + e( 90 - 90) = 44.14257 eV 1 --> A + e( 91 - 91) = 45.39488 eV 1 --> A + e( 92 - 92) = 45.62721 eV 1 --> A + e( 93 - 93) = 45.75602 eV 1 --> A + e( 94 - 94) = 45.77203 eV 1 --> A + e( 95 - 95) = 46.11999 eV 1 --> A + e( 96 - 96) = 46.31698 eV 1 --> A + e( 97 - 97) = 47.91014 eV 1 --> A + e( 98 - 98) = 48.17270 eV 1 --> A + e( 99 - 99) = 49.26395 eV 1 --> A + e(100 -100) = 49.39513 eV 1 --> A + e(101 -101) = 52.32530 eV 1 --> A + e(102 -102) = 52.53852 eV 1 --> A + e(103 -103) = 52.62232 eV 1 --> A + e(104 -104) = 52.64717 eV 1 --> A + e(105 -105) = 53.33993 eV 1 --> A + e(106 -106) = 53.44654 eV 1 --> A + e(107 -107) = 53.77309 eV 1 --> A + e(108 -108) = 53.81707 eV 1 --> A + e(109 -109) = 54.34443 eV 1 --> A + e(110 -110) = 54.48447 eV 1 --> A + e(111 -111) = 54.49314 eV 1 --> A + e(112 -112) = 54.51671 eV 1 --> A + e(113 -113) = 54.59893 eV 1 --> A + e(114 -114) = 54.68750 eV 1 --> A + e(115 -115) = 55.02183 eV 1 --> A + e(116 -116) = 55.48142 eV 1 --> A + e(117 -117) = 56.04046 eV 1 --> A + e(118 -118) = 56.14845 eV 1 --> A + e(119 -119) = 56.58111 eV 1 --> A + e(120 -120) = 56.85057 eV 1 --> A + e(121 -121) = 57.45937 eV 1 --> A + e(122 -122) = 58.03698 eV 1 --> A + e(123 -123) = 58.07321 eV 1 --> A + e(124 -124) = 58.07619 eV 1 --> A + e(125 -125) = 58.10806 eV 1 --> A + e(126 -126) = 58.11012 eV 1 --> A + e(127 -127) = 58.15931 eV 1 --> A + e(128 -128) = 58.18805 eV 1 --> A + e(129 -129) = 59.20162 eV 1 --> A + e(130 -130) = 59.49416 eV 1 --> A + e(131 -131) = 60.04430 eV 1 --> A + e(132 -132) = 60.17505 eV 1 --> A + e(133 -133) = 62.41358 eV 1 --> A + e(134 -134) = 62.63687 eV 1 --> A + e(135 -135) = 64.77488 eV 1 --> A + e(136 -136) = 64.78319 eV 1 --> A + e(137 -137) = 65.57169 eV 1 --> A + e(138 -138) = 65.69329 eV 1 --> A + e(139 -139) = 65.75602 eV 1 --> A + e(140 -140) = 66.05898 eV 1 --> A + e(141 -141) = 66.51503 eV 1 --> A + e(142 -142) = 66.76909 eV 1 --> A + e(143 -143) = 67.04654 eV 1 --> A + e(144 -144) = 67.09276 eV 1 --> A + e(145 -145) = 67.21063 eV 1 --> A + e(146 -146) = 67.22828 eV 1 --> A + e(147 -147) = 67.38088 eV 1 --> A + e(148 -148) = 67.41755 eV 1 --> A + e(149 -149) = 67.47234 eV 1 --> A + e(150 -150) = 67.77752 eV 1 --> A + e(151 -151) = 68.40903 eV 1 --> A + e(152 -152) = 68.79285 eV 1 --> A + e(153 -153) = 69.83960 eV 1 --> A + e(154 -154) = 69.96466 eV 1 --> A + e(155 -155) = 70.11215 eV 1 --> A + e(156 -156) = 70.20533 eV 1 --> A + e(157 -157) = 70.25533 eV 1 --> A + e(158 -158) = 70.57152 eV 1 --> A + e(159 -159) = 72.02898 eV 1 --> A + e(160 -160) = 72.06449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.43750, 0.06250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 2) = -5.76361 eV 2 --> 2 A + e( 3 - 4) = -4.64941 eV 2 --> 2 A + e( 5 - 6) = -1.54182 eV 2 --> 2 A + e( 7 - 8) = -0.73258 eV 2 --> 2 A + e( 9 - 10) = 2.24912 eV 2 --> 2 A + e( 11 - 12) = 2.99686 eV 2 --> 2 A + e( 13 - 14) = 4.59203 eV 2 --> 2 A + e( 15 - 16) = 5.26232 eV 2 --> 2 A + e( 17 - 18) = 5.88297 eV 2 --> 2 A + e( 19 - 20) = 7.02902 eV 2 --> 2 A + e( 21 - 22) = 7.77141 eV 2 --> 2 A + e( 23 - 24) = 7.78716 eV 2 --> 2 A + e( 25 - 26) = 8.10059 eV 2 --> 2 A + e( 27 - 28) = 8.81291 eV 2 --> 2 A + e( 29 - 30) = 9.69156 eV 2 --> 2 A + e( 31 - 32) = 11.19734 eV 2 --> 2 A + e( 33 - 34) = 19.88088 eV 2 --> 2 A + e( 35 - 36) = 20.15126 eV 2 --> 2 A + e( 37 - 38) = 20.91004 eV 2 --> 2 A + e( 39 - 40) = 22.47435 eV 2 --> 2 A + e( 41 - 42) = 22.89965 eV 2 --> 2 A + e( 43 - 44) = 23.17370 eV 2 --> 2 A + e( 45 - 46) = 23.90426 eV 2 --> 2 A + e( 47 - 48) = 23.99962 eV 2 --> 2 A + e( 49 - 50) = 24.64412 eV 2 --> 2 A + e( 51 - 52) = 25.10992 eV 2 --> 2 A + e( 53 - 54) = 25.78205 eV 2 --> 2 A + e( 55 - 56) = 25.88296 eV 2 --> 2 A + e( 57 - 58) = 26.10460 eV 2 --> 2 A + e( 59 - 60) = 27.29271 eV 2 --> 2 A + e( 61 - 62) = 27.52705 eV 2 --> 2 A + e( 63 - 64) = 28.23073 eV 2 --> 2 A + e( 65 - 66) = 31.16173 eV 2 --> 2 A + e( 67 - 68) = 32.23788 eV 2 --> 2 A + e( 69 - 70) = 33.91074 eV 2 --> 2 A + e( 71 - 72) = 34.63977 eV 2 --> 2 A + e( 73 - 74) = 34.77156 eV 2 --> 2 A + e( 75 - 76) = 35.12705 eV 2 --> 2 A + e( 77 - 78) = 36.28159 eV 2 --> 2 A + e( 79 - 80) = 36.78096 eV 2 --> 2 A + e( 81 - 82) = 38.35253 eV 2 --> 2 A + e( 83 - 84) = 39.51867 eV 2 --> 2 A + e( 85 - 86) = 40.24898 eV 2 --> 2 A + e( 87 - 88) = 40.53710 eV 2 --> 2 A + e( 89 - 90) = 44.01633 eV 2 --> 2 A + e( 91 - 92) = 45.57830 eV 2 --> 2 A + e( 93 - 94) = 45.69866 eV 2 --> 2 A + e( 95 - 96) = 46.22038 eV 2 --> 2 A + e( 97 - 98) = 48.04072 eV 2 --> 2 A + e( 99 -100) = 49.32813 eV 2 --> 2 A + e(101 -102) = 52.48900 eV 2 --> 2 A + e(103 -104) = 52.57408 eV 2 --> 2 A + e(105 -106) = 53.39538 eV 2 --> 2 A + e(107 -108) = 53.79649 eV 2 --> 2 A + e(109 -110) = 54.41048 eV 2 --> 2 A + e(111 -112) = 54.50747 eV 2 --> 2 A + e(113 -114) = 54.64025 eV 2 --> 2 A + e(115 -116) = 55.25352 eV 2 --> 2 A + e(117 -118) = 56.09164 eV 2 --> 2 A + e(119 -120) = 56.71604 eV 2 --> 2 A + e(121 -122) = 57.81126 eV 2 --> 2 A + e(123 -124) = 58.07201 eV 2 --> 2 A + e(125 -126) = 58.09017 eV 2 --> 2 A + e(127 -128) = 58.12514 eV 2 --> 2 A + e(129 -130) = 59.34851 eV 2 --> 2 A + e(131 -132) = 60.11171 eV 2 --> 2 A + e(133 -134) = 62.52191 eV 2 --> 2 A + e(135 -136) = 64.81198 eV 2 --> 2 A + e(137 -138) = 65.69424 eV 2 --> 2 A + e(139 -140) = 65.82265 eV 2 --> 2 A + e(141 -142) = 66.63839 eV 2 --> 2 A + e(143 -144) = 67.13495 eV 2 --> 2 A + e(145 -146) = 67.21783 eV 2 --> 2 A + e(147 -148) = 67.36125 eV 2 --> 2 A + e(149 -150) = 67.59900 eV 2 --> 2 A + e(151 -152) = 68.59506 eV 2 --> 2 A + e(153 -154) = 69.97538 eV 2 --> 2 A + e(155 -156) = 70.08873 eV 2 --> 2 A + e(157 -158) = 70.40957 eV 2 --> 2 A + e(159 -160) = 72.04726 eV 2 --> 2 A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 0.44167, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76276 eV 1 --> A + e( 2 - 2) = -5.76246 eV 1 --> A + e( 3 - 3) = -4.72179 eV 1 --> A + e( 4 - 4) = -4.57533 eV 1 --> A + e( 5 - 5) = -1.66686 eV 1 --> A + e( 6 - 6) = -1.41719 eV 1 --> A + e( 7 - 7) = -0.78272 eV 1 --> A + e( 8 - 8) = -0.68251 eV 1 --> A + e( 9 - 9) = 2.20445 eV 1 --> A + e( 10 - 10) = 2.29546 eV 1 --> A + e( 11 - 11) = 2.88511 eV 1 --> A + e( 12 - 12) = 3.11081 eV 1 --> A + e( 13 - 13) = 4.55052 eV 1 --> A + e( 14 - 14) = 4.63419 eV 1 --> A + e( 15 - 15) = 5.24123 eV 1 --> A + e( 16 - 16) = 5.28570 eV 1 --> A + e( 17 - 17) = 5.81027 eV 1 --> A + e( 18 - 18) = 5.95607 eV 1 --> A + e( 19 - 19) = 7.02872 eV 1 --> A + e( 20 - 20) = 7.02952 eV 1 --> A + e( 21 - 21) = 7.63828 eV 1 --> A + e( 22 - 22) = 7.69953 eV 1 --> A + e( 23 - 23) = 7.87683 eV 1 --> A + e( 24 - 24) = 7.90400 eV 1 --> A + e( 25 - 25) = 7.99937 eV 1 --> A + e( 26 - 26) = 8.19877 eV 1 --> A + e( 27 - 27) = 8.74084 eV 1 --> A + e( 28 - 28) = 8.88496 eV 1 --> A + e( 29 - 29) = 9.67033 eV 1 --> A + e( 30 - 30) = 9.71069 eV 1 --> A + e( 31 - 31) = 11.12321 eV 1 --> A + e( 32 - 32) = 11.26775 eV 1 --> A + e( 33 - 33) = 19.77357 eV 1 --> A + e( 34 - 34) = 19.99285 eV 1 --> A + e( 35 - 35) = 20.03685 eV 1 --> A + e( 36 - 36) = 20.26793 eV 1 --> A + e( 37 - 37) = 20.80526 eV 1 --> A + e( 38 - 38) = 21.02034 eV 1 --> A + e( 39 - 39) = 22.46972 eV 1 --> A + e( 40 - 40) = 22.47867 eV 1 --> A + e( 41 - 41) = 22.80548 eV 1 --> A + e( 42 - 42) = 22.99799 eV 1 --> A + e( 43 - 43) = 23.11717 eV 1 --> A + e( 44 - 44) = 23.23062 eV 1 --> A + e( 45 - 45) = 23.85428 eV 1 --> A + e( 46 - 46) = 23.93806 eV 1 --> A + e( 47 - 47) = 23.95564 eV 1 --> A + e( 48 - 48) = 24.05800 eV 1 --> A + e( 49 - 49) = 24.61578 eV 1 --> A + e( 50 - 50) = 24.67630 eV 1 --> A + e( 51 - 51) = 25.01698 eV 1 --> A + e( 52 - 52) = 25.19725 eV 1 --> A + e( 53 - 53) = 25.73894 eV 1 --> A + e( 54 - 54) = 25.79819 eV 1 --> A + e( 55 - 55) = 25.83034 eV 1 --> A + e( 56 - 56) = 25.96724 eV 1 --> A + e( 57 - 57) = 26.00023 eV 1 --> A + e( 58 - 58) = 26.20782 eV 1 --> A + e( 59 - 59) = 27.25668 eV 1 --> A + e( 60 - 60) = 27.32779 eV 1 --> A + e( 61 - 61) = 27.47391 eV 1 --> A + e( 62 - 62) = 27.58177 eV 1 --> A + e( 63 - 63) = 28.22398 eV 1 --> A + e( 64 - 64) = 28.22484 eV 1 --> A + e( 65 - 65) = 31.06562 eV 1 --> A + e( 66 - 66) = 31.25705 eV 1 --> A + e( 67 - 67) = 32.18445 eV 1 --> A + e( 68 - 68) = 32.30297 eV 1 --> A + e( 69 - 69) = 33.89210 eV 1 --> A + e( 70 - 70) = 33.92744 eV 1 --> A + e( 71 - 71) = 34.60539 eV 1 --> A + e( 72 - 72) = 34.67160 eV 1 --> A + e( 73 - 73) = 34.74197 eV 1 --> A + e( 74 - 74) = 34.80316 eV 1 --> A + e( 75 - 75) = 35.08323 eV 1 --> A + e( 76 - 76) = 35.16708 eV 1 --> A + e( 77 - 77) = 36.23370 eV 1 --> A + e( 78 - 78) = 36.32823 eV 1 --> A + e( 79 - 79) = 36.77113 eV 1 --> A + e( 80 - 80) = 36.78597 eV 1 --> A + e( 81 - 81) = 38.18285 eV 1 --> A + e( 82 - 82) = 38.53267 eV 1 --> A + e( 83 - 83) = 39.36854 eV 1 --> A + e( 84 - 84) = 39.67390 eV 1 --> A + e( 85 - 85) = 40.17935 eV 1 --> A + e( 86 - 86) = 40.32225 eV 1 --> A + e( 87 - 87) = 40.46822 eV 1 --> A + e( 88 - 88) = 40.60756 eV 1 --> A + e( 89 - 89) = 43.89503 eV 1 --> A + e( 90 - 90) = 44.14257 eV 1 --> A + e( 91 - 91) = 45.39488 eV 1 --> A + e( 92 - 92) = 45.62721 eV 1 --> A + e( 93 - 93) = 45.75602 eV 1 --> A + e( 94 - 94) = 45.77203 eV 1 --> A + e( 95 - 95) = 46.11999 eV 1 --> A + e( 96 - 96) = 46.31698 eV 1 --> A + e( 97 - 97) = 47.91014 eV 1 --> A + e( 98 - 98) = 48.17270 eV 1 --> A + e( 99 - 99) = 49.26395 eV 1 --> A + e(100 -100) = 49.39513 eV 1 --> A + e(101 -101) = 52.32530 eV 1 --> A + e(102 -102) = 52.53852 eV 1 --> A + e(103 -103) = 52.62232 eV 1 --> A + e(104 -104) = 52.64717 eV 1 --> A + e(105 -105) = 53.33993 eV 1 --> A + e(106 -106) = 53.44654 eV 1 --> A + e(107 -107) = 53.77309 eV 1 --> A + e(108 -108) = 53.81707 eV 1 --> A + e(109 -109) = 54.34443 eV 1 --> A + e(110 -110) = 54.48447 eV 1 --> A + e(111 -111) = 54.49314 eV 1 --> A + e(112 -112) = 54.51671 eV 1 --> A + e(113 -113) = 54.59893 eV 1 --> A + e(114 -114) = 54.68750 eV 1 --> A + e(115 -115) = 55.02183 eV 1 --> A + e(116 -116) = 55.48142 eV 1 --> A + e(117 -117) = 56.04046 eV 1 --> A + e(118 -118) = 56.14845 eV 1 --> A + e(119 -119) = 56.58111 eV 1 --> A + e(120 -120) = 56.85057 eV 1 --> A + e(121 -121) = 57.45937 eV 1 --> A + e(122 -122) = 58.03698 eV 1 --> A + e(123 -123) = 58.07321 eV 1 --> A + e(124 -124) = 58.07619 eV 1 --> A + e(125 -125) = 58.10806 eV 1 --> A + e(126 -126) = 58.11012 eV 1 --> A + e(127 -127) = 58.15931 eV 1 --> A + e(128 -128) = 58.18805 eV 1 --> A + e(129 -129) = 59.20162 eV 1 --> A + e(130 -130) = 59.49416 eV 1 --> A + e(131 -131) = 60.04430 eV 1 --> A + e(132 -132) = 60.17505 eV 1 --> A + e(133 -133) = 62.41358 eV 1 --> A + e(134 -134) = 62.63687 eV 1 --> A + e(135 -135) = 64.77488 eV 1 --> A + e(136 -136) = 64.78319 eV 1 --> A + e(137 -137) = 65.57169 eV 1 --> A + e(138 -138) = 65.69329 eV 1 --> A + e(139 -139) = 65.75602 eV 1 --> A + e(140 -140) = 66.05898 eV 1 --> A + e(141 -141) = 66.51503 eV 1 --> A + e(142 -142) = 66.76909 eV 1 --> A + e(143 -143) = 67.04654 eV 1 --> A + e(144 -144) = 67.09276 eV 1 --> A + e(145 -145) = 67.21063 eV 1 --> A + e(146 -146) = 67.22828 eV 1 --> A + e(147 -147) = 67.38088 eV 1 --> A + e(148 -148) = 67.41755 eV 1 --> A + e(149 -149) = 67.47234 eV 1 --> A + e(150 -150) = 67.77752 eV 1 --> A + e(151 -151) = 68.40903 eV 1 --> A + e(152 -152) = 68.79285 eV 1 --> A + e(153 -153) = 69.83960 eV 1 --> A + e(154 -154) = 69.96466 eV 1 --> A + e(155 -155) = 70.11215 eV 1 --> A + e(156 -156) = 70.20533 eV 1 --> A + e(157 -157) = 70.25533 eV 1 --> A + e(158 -158) = 70.57152 eV 1 --> A + e(159 -159) = 72.02898 eV 1 --> A + e(160 -160) = 72.06449 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.44583, 0.07083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.76010 eV 1 --> A + e( 2 - 2) = -5.75951 eV 1 --> A + e( 3 - 3) = -4.79246 eV 1 --> A + e( 4 - 4) = -4.49957 eV 1 --> A + e( 5 - 5) = -1.79215 eV 1 --> A + e( 6 - 6) = -1.29360 eV 1 --> A + e( 7 - 7) = -0.83265 eV 1 --> A + e( 8 - 8) = -0.63245 eV 1 --> A + e( 9 - 9) = 2.16191 eV 1 --> A + e( 10 - 10) = 2.34323 eV 1 --> A + e( 11 - 11) = 2.77576 eV 1 --> A + e( 12 - 12) = 3.22580 eV 1 --> A + e( 13 - 13) = 4.51018 eV 1 --> A + e( 14 - 14) = 4.67720 eV 1 --> A + e( 15 - 15) = 5.22059 eV 1 --> A + e( 16 - 16) = 5.31065 eV 1 --> A + e( 17 - 17) = 5.73793 eV 1 --> A + e( 18 - 18) = 6.02967 eV 1 --> A + e( 19 - 19) = 7.02849 eV 1 --> A + e( 20 - 20) = 7.02963 eV 1 --> A + e( 21 - 21) = 7.50514 eV 1 --> A + e( 22 - 22) = 7.61378 eV 1 --> A + e( 23 - 23) = 7.89732 eV 1 --> A + e( 24 - 24) = 7.96810 eV 1 --> A + e( 25 - 25) = 8.03577 eV 1 --> A + e( 26 - 26) = 8.29409 eV 1 --> A + e( 27 - 27) = 8.66647 eV 1 --> A + e( 28 - 28) = 8.95399 eV 1 --> A + e( 29 - 29) = 9.64725 eV 1 --> A + e( 30 - 30) = 9.72756 eV 1 --> A + e( 31 - 31) = 11.04414 eV 1 --> A + e( 32 - 32) = 11.33189 eV 1 --> A + e( 33 - 33) = 19.67119 eV 1 --> A + e( 34 - 34) = 19.92484 eV 1 --> A + e( 35 - 35) = 20.10938 eV 1 --> A + e( 36 - 36) = 20.38529 eV 1 --> A + e( 37 - 37) = 20.70689 eV 1 --> A + e( 38 - 38) = 21.13650 eV 1 --> A + e( 39 - 39) = 22.46336 eV 1 --> A + e( 40 - 40) = 22.48239 eV 1 --> A + e( 41 - 41) = 22.71481 eV 1 --> A + e( 42 - 42) = 23.06217 eV 1 --> A + e( 43 - 43) = 23.09971 eV 1 --> A + e( 44 - 44) = 23.28705 eV 1 --> A + e( 45 - 45) = 23.80294 eV 1 --> A + e( 46 - 46) = 23.87376 eV 1 --> A + e( 47 - 47) = 24.00620 eV 1 --> A + e( 48 - 48) = 24.11300 eV 1 --> A + e( 49 - 49) = 24.59135 eV 1 --> A + e( 50 - 50) = 24.71226 eV 1 --> A + e( 51 - 51) = 24.92008 eV 1 --> A + e( 52 - 52) = 25.27881 eV 1 --> A + e( 53 - 53) = 25.69837 eV 1 --> A + e( 54 - 54) = 25.71296 eV 1 --> A + e( 55 - 55) = 25.88148 eV 1 --> A + e( 56 - 56) = 25.89403 eV 1 --> A + e( 57 - 57) = 26.05108 eV 1 --> A + e( 58 - 58) = 26.30812 eV 1 --> A + e( 59 - 59) = 27.22067 eV 1 --> A + e( 60 - 60) = 27.36218 eV 1 --> A + e( 61 - 61) = 27.42344 eV 1 --> A + e( 62 - 62) = 27.63785 eV 1 --> A + e( 63 - 63) = 28.20174 eV 1 --> A + e( 64 - 64) = 28.20474 eV 1 --> A + e( 65 - 65) = 30.97003 eV 1 --> A + e( 66 - 66) = 31.35279 eV 1 --> A + e( 67 - 67) = 32.13840 eV 1 --> A + e( 68 - 68) = 32.37715 eV 1 --> A + e( 69 - 69) = 33.87085 eV 1 --> A + e( 70 - 70) = 33.94183 eV 1 --> A + e( 71 - 71) = 34.56923 eV 1 --> A + e( 72 - 72) = 34.70045 eV 1 --> A + e( 73 - 73) = 34.71322 eV 1 --> A + e( 74 - 74) = 34.83560 eV 1 --> A + e( 75 - 75) = 35.03751 eV 1 --> A + e( 76 - 76) = 35.20271 eV 1 --> A + e( 77 - 77) = 36.17861 eV 1 --> A + e( 78 - 78) = 36.36916 eV 1 --> A + e( 79 - 79) = 36.75865 eV 1 --> A + e( 80 - 80) = 36.78647 eV 1 --> A + e( 81 - 81) = 38.02424 eV 1 --> A + e( 82 - 82) = 38.72227 eV 1 --> A + e( 83 - 83) = 39.22523 eV 1 --> A + e( 84 - 84) = 39.83342 eV 1 --> A + e( 85 - 85) = 40.11356 eV 1 --> A + e( 86 - 86) = 40.39901 eV 1 --> A + e( 87 - 87) = 40.39936 eV 1 --> A + e( 88 - 88) = 40.67967 eV 1 --> A + e( 89 - 89) = 43.77867 eV 1 --> A + e( 90 - 90) = 44.27317 eV 1 --> A + e( 91 - 91) = 45.20743 eV 1 --> A + e( 92 - 92) = 45.55749 eV 1 --> A + e( 93 - 93) = 45.84706 eV 1 --> A + e( 94 - 94) = 45.92624 eV 1 --> A + e( 95 - 95) = 46.01764 eV 1 --> A + e( 96 - 96) = 46.40936 eV 1 --> A + e( 97 - 97) = 47.78041 eV 1 --> A + e( 98 - 98) = 48.30467 eV 1 --> A + e( 99 - 99) = 49.20499 eV 1 --> A + e(100 -100) = 49.46283 eV 1 --> A + e(101 -101) = 52.15659 eV 1 --> A + e(102 -102) = 52.51580 eV 1 --> A + e(103 -103) = 52.68308 eV 1 --> A + e(104 -104) = 52.79863 eV 1 --> A + e(105 -105) = 53.27998 eV 1 --> A + e(106 -106) = 53.49437 eV 1 --> A + e(107 -107) = 53.74632 eV 1 --> A + e(108 -108) = 53.83407 eV 1 --> A + e(109 -109) = 54.28746 eV 1 --> A + e(110 -110) = 54.47128 eV 1 --> A + e(111 -111) = 54.52270 eV 1 --> A + e(112 -112) = 54.56239 eV 1 --> A + e(113 -113) = 54.56567 eV 1 --> A + e(114 -114) = 54.73973 eV 1 --> A + e(115 -115) = 54.78935 eV 1 --> A + e(116 -116) = 55.69609 eV 1 --> A + e(117 -117) = 55.99118 eV 1 --> A + e(118 -118) = 56.21574 eV 1 --> A + e(119 -119) = 56.44435 eV 1 --> A + e(120 -120) = 56.98247 eV 1 --> A + e(121 -121) = 57.11952 eV 1 --> A + e(122 -122) = 58.00154 eV 1 --> A + e(123 -123) = 58.04753 eV 1 --> A + e(124 -124) = 58.06034 eV 1 --> A + e(125 -125) = 58.13321 eV 1 --> A + e(126 -126) = 58.14445 eV 1 --> A + e(127 -127) = 58.19440 eV 1 --> A + e(128 -128) = 58.55280 eV 1 --> A + e(129 -129) = 59.05377 eV 1 --> A + e(130 -130) = 59.63395 eV 1 --> A + e(131 -131) = 59.97281 eV 1 --> A + e(132 -132) = 60.23460 eV 1 --> A + e(133 -133) = 62.31098 eV 1 --> A + e(134 -134) = 62.75669 eV 1 --> A + e(135 -135) = 64.69025 eV 1 --> A + e(136 -136) = 64.69384 eV 1 --> A + e(137 -137) = 65.31299 eV 1 --> A + e(138 -138) = 65.75026 eV 1 --> A + e(139 -139) = 65.85827 eV 1 --> A + e(140 -140) = 66.27198 eV 1 --> A + e(141 -141) = 66.40437 eV 1 --> A + e(142 -142) = 66.90577 eV 1 --> A + e(143 -143) = 66.91065 eV 1 --> A + e(144 -144) = 66.97335 eV 1 --> A + e(145 -145) = 67.18580 eV 1 --> A + e(146 -146) = 67.24311 eV 1 --> A + e(147 -147) = 67.25507 eV 1 --> A + e(148 -148) = 67.46906 eV 1 --> A + e(149 -149) = 67.63902 eV 1 --> A + e(150 -150) = 67.95177 eV 1 --> A + e(151 -151) = 68.23952 eV 1 --> A + e(152 -152) = 68.99453 eV 1 --> A + e(153 -153) = 69.70751 eV 1 --> A + e(154 -154) = 69.83301 eV 1 --> A + e(155 -155) = 70.11456 eV 1 --> A + e(156 -156) = 70.25174 eV 1 --> A + e(157 -157) = 70.31342 eV 1 --> A + e(158 -158) = 70.73584 eV 1 --> A + e(159 -159) = 72.01078 eV 1 --> A + e(160 -160) = 72.08151 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.45000, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.75556 eV 1 --> A + e( 2 - 2) = -5.75467 eV 1 --> A + e( 3 - 3) = -4.86141 eV 1 --> A + e( 4 - 4) = -4.42237 eV 1 --> A + e( 5 - 5) = -1.91753 eV 1 --> A + e( 6 - 6) = -1.17128 eV 1 --> A + e( 7 - 7) = -0.88221 eV 1 --> A + e( 8 - 8) = -0.58290 eV 1 --> A + e( 9 - 9) = 2.12150 eV 1 --> A + e( 10 - 10) = 2.39230 eV 1 --> A + e( 11 - 11) = 2.66917 eV 1 --> A + e( 12 - 12) = 3.34238 eV 1 --> A + e( 13 - 13) = 4.47144 eV 1 --> A + e( 14 - 14) = 4.71954 eV 1 --> A + e( 15 - 15) = 5.20121 eV 1 --> A + e( 16 - 16) = 5.33703 eV 1 --> A + e( 17 - 17) = 5.66559 eV 1 --> A + e( 18 - 18) = 6.10386 eV 1 --> A + e( 19 - 19) = 7.02843 eV 1 --> A + e( 20 - 20) = 7.02948 eV 1 --> A + e( 21 - 21) = 7.37137 eV 1 --> A + e( 22 - 22) = 7.53031 eV 1 --> A + e( 23 - 23) = 7.79417 eV 1 --> A + e( 24 - 24) = 8.06117 eV 1 --> A + e( 25 - 25) = 8.16645 eV 1 --> A + e( 26 - 26) = 8.38616 eV 1 --> A + e( 27 - 27) = 8.59151 eV 1 --> A + e( 28 - 28) = 9.02065 eV 1 --> A + e( 29 - 29) = 9.62225 eV 1 --> A + e( 30 - 30) = 9.74204 eV 1 --> A + e( 31 - 31) = 10.96102 eV 1 --> A + e( 32 - 32) = 11.39224 eV 1 --> A + e( 33 - 33) = 19.57405 eV 1 --> A + e( 34 - 34) = 19.81584 eV 1 --> A + e( 35 - 35) = 20.22948 eV 1 --> A + e( 36 - 36) = 20.50361 eV 1 --> A + e( 37 - 37) = 20.61605 eV 1 --> A + e( 38 - 38) = 21.25747 eV 1 --> A + e( 39 - 39) = 22.45384 eV 1 --> A + e( 40 - 40) = 22.48611 eV 1 --> A + e( 41 - 41) = 22.62911 eV 1 --> A + e( 42 - 42) = 23.00917 eV 1 --> A + e( 43 - 43) = 23.20451 eV 1 --> A + e( 44 - 44) = 23.34225 eV 1 --> A + e( 45 - 45) = 23.75265 eV 1 --> A + e( 46 - 46) = 23.80637 eV 1 --> A + e( 47 - 47) = 24.05617 eV 1 --> A + e( 48 - 48) = 24.16439 eV 1 --> A + e( 49 - 49) = 24.57095 eV 1 --> A + e( 50 - 50) = 24.75158 eV 1 --> A + e( 51 - 51) = 24.81902 eV 1 --> A + e( 52 - 52) = 25.35432 eV 1 --> A + e( 53 - 53) = 25.62735 eV 1 --> A + e( 54 - 54) = 25.66182 eV 1 --> A + e( 55 - 55) = 25.78689 eV 1 --> A + e( 56 - 56) = 25.93669 eV 1 --> A + e( 57 - 57) = 26.13348 eV 1 --> A + e( 58 - 58) = 26.40532 eV 1 --> A + e( 59 - 59) = 27.18432 eV 1 --> A + e( 60 - 60) = 27.37245 eV 1 --> A + e( 61 - 61) = 27.39694 eV 1 --> A + e( 62 - 62) = 27.69525 eV 1 --> A + e( 63 - 63) = 28.16471 eV 1 --> A + e( 64 - 64) = 28.17101 eV 1 --> A + e( 65 - 65) = 30.87654 eV 1 --> A + e( 66 - 66) = 31.44529 eV 1 --> A + e( 67 - 67) = 32.10346 eV 1 --> A + e( 68 - 68) = 32.45757 eV 1 --> A + e( 69 - 69) = 33.84727 eV 1 --> A + e( 70 - 70) = 33.95429 eV 1 --> A + e( 71 - 71) = 34.53171 eV 1 --> A + e( 72 - 72) = 34.68605 eV 1 --> A + e( 73 - 73) = 34.71951 eV 1 --> A + e( 74 - 74) = 34.86909 eV 1 --> A + e( 75 - 75) = 34.99042 eV 1 --> A + e( 76 - 76) = 35.23371 eV 1 --> A + e( 77 - 77) = 36.12038 eV 1 --> A + e( 78 - 78) = 36.40571 eV 1 --> A + e( 79 - 79) = 36.74199 eV 1 --> A + e( 80 - 80) = 36.78220 eV 1 --> A + e( 81 - 81) = 37.87796 eV 1 --> A + e( 82 - 82) = 38.92026 eV 1 --> A + e( 83 - 83) = 39.09134 eV 1 --> A + e( 84 - 84) = 39.99512 eV 1 --> A + e( 85 - 85) = 40.05132 eV 1 --> A + e( 86 - 86) = 40.33119 eV 1 --> A + e( 87 - 87) = 40.47902 eV 1 --> A + e( 88 - 88) = 40.75079 eV 1 --> A + e( 89 - 89) = 43.66786 eV 1 --> A + e( 90 - 90) = 44.40798 eV 1 --> A + e( 91 - 91) = 45.01750 eV 1 --> A + e( 92 - 92) = 45.49021 eV 1 --> A + e( 93 - 93) = 45.91348 eV 1 --> A + e( 94 - 94) = 45.92230 eV 1 --> A + e( 95 - 95) = 46.08663 eV 1 --> A + e( 96 - 96) = 46.49678 eV 1 --> A + e( 97 - 97) = 47.65227 eV 1 --> A + e( 98 - 98) = 48.43641 eV 1 --> A + e( 99 - 99) = 49.15338 eV 1 --> A + e(100 -100) = 49.52920 eV 1 --> A + e(101 -101) = 51.98335 eV 1 --> A + e(102 -102) = 52.50603 eV 1 --> A + e(103 -103) = 52.75583 eV 1 --> A + e(104 -104) = 52.94231 eV 1 --> A + e(105 -105) = 53.21579 eV 1 --> A + e(106 -106) = 53.53874 eV 1 --> A + e(107 -107) = 53.71636 eV 1 --> A + e(108 -108) = 53.84795 eV 1 --> A + e(109 -109) = 54.24053 eV 1 --> A + e(110 -110) = 54.43856 eV 1 --> A + e(111 -111) = 54.52659 eV 1 --> A + e(112 -112) = 54.53113 eV 1 --> A + e(113 -113) = 54.55906 eV 1 --> A + e(114 -114) = 54.65193 eV 1 --> A + e(115 -115) = 54.79759 eV 1 --> A + e(116 -116) = 55.88382 eV 1 --> A + e(117 -117) = 55.94289 eV 1 --> A + e(118 -118) = 56.30497 eV 1 --> A + e(119 -119) = 56.30945 eV 1 --> A + e(120 -120) = 56.79661 eV 1 --> A + e(121 -121) = 57.11216 eV 1 --> A + e(122 -122) = 57.96698 eV 1 --> A + e(123 -123) = 58.01168 eV 1 --> A + e(124 -124) = 58.05041 eV 1 --> A + e(125 -125) = 58.16031 eV 1 --> A + e(126 -126) = 58.18111 eV 1 --> A + e(127 -127) = 58.22935 eV 1 --> A + e(128 -128) = 58.90514 eV 1 --> A + e(129 -129) = 58.93086 eV 1 --> A + e(130 -130) = 59.76793 eV 1 --> A + e(131 -131) = 59.89744 eV 1 --> A + e(132 -132) = 60.28914 eV 1 --> A + e(133 -133) = 62.21563 eV 1 --> A + e(134 -134) = 62.88138 eV 1 --> A + e(135 -135) = 64.55393 eV 1 --> A + e(136 -136) = 64.59179 eV 1 --> A + e(137 -137) = 65.05268 eV 1 --> A + e(138 -138) = 65.83520 eV 1 --> A + e(139 -139) = 65.97931 eV 1 --> A + e(140 -140) = 66.31375 eV 1 --> A + e(141 -141) = 66.44896 eV 1 --> A + e(142 -142) = 66.76198 eV 1 --> A + e(143 -143) = 66.83547 eV 1 --> A + e(144 -144) = 67.02609 eV 1 --> A + e(145 -145) = 67.04704 eV 1 --> A + e(146 -146) = 67.22977 eV 1 --> A + e(147 -147) = 67.26196 eV 1 --> A + e(148 -148) = 67.56004 eV 1 --> A + e(149 -149) = 67.83956 eV 1 --> A + e(150 -150) = 68.09355 eV 1 --> A + e(151 -151) = 68.11799 eV 1 --> A + e(152 -152) = 69.19076 eV 1 --> A + e(153 -153) = 69.57673 eV 1 --> A + e(154 -154) = 69.69466 eV 1 --> A + e(155 -155) = 69.99569 eV 1 --> A + e(156 -156) = 70.39510 eV 1 --> A + e(157 -157) = 70.41281 eV 1 --> A + e(158 -158) = 70.89751 eV 1 --> A + e(159 -159) = 71.99125 eV 1 --> A + e(160 -160) = 72.09859 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.45417, 0.07917 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74914 eV 1 --> A + e( 2 - 2) = -5.74796 eV 1 --> A + e( 3 - 3) = -4.92863 eV 1 --> A + e( 4 - 4) = -4.34329 eV 1 --> A + e( 5 - 5) = -2.04258 eV 1 --> A + e( 6 - 6) = -1.05057 eV 1 --> A + e( 7 - 7) = -0.93130 eV 1 --> A + e( 8 - 8) = -0.53394 eV 1 --> A + e( 9 - 9) = 2.08399 eV 1 --> A + e( 10 - 10) = 2.44170 eV 1 --> A + e( 11 - 11) = 2.56594 eV 1 --> A + e( 12 - 12) = 3.46023 eV 1 --> A + e( 13 - 13) = 4.43447 eV 1 --> A + e( 14 - 14) = 4.76170 eV 1 --> A + e( 15 - 15) = 5.18254 eV 1 --> A + e( 16 - 16) = 5.36643 eV 1 --> A + e( 17 - 17) = 5.59351 eV 1 --> A + e( 18 - 18) = 6.17872 eV 1 --> A + e( 19 - 19) = 7.02840 eV 1 --> A + e( 20 - 20) = 7.02881 eV 1 --> A + e( 21 - 21) = 7.23851 eV 1 --> A + e( 22 - 22) = 7.44925 eV 1 --> A + e( 23 - 23) = 7.69035 eV 1 --> A + e( 24 - 24) = 8.15523 eV 1 --> A + e( 25 - 25) = 8.29577 eV 1 --> A + e( 26 - 26) = 8.47408 eV 1 --> A + e( 27 - 27) = 8.51604 eV 1 --> A + e( 28 - 28) = 9.08448 eV 1 --> A + e( 29 - 29) = 9.59576 eV 1 --> A + e( 30 - 30) = 9.75400 eV 1 --> A + e( 31 - 31) = 10.87405 eV 1 --> A + e( 32 - 32) = 11.44729 eV 1 --> A + e( 33 - 33) = 19.48240 eV 1 --> A + e( 34 - 34) = 19.71033 eV 1 --> A + e( 35 - 35) = 20.35385 eV 1 --> A + e( 36 - 36) = 20.53174 eV 1 --> A + e( 37 - 37) = 20.62183 eV 1 --> A + e( 38 - 38) = 21.38279 eV 1 --> A + e( 39 - 39) = 22.43999 eV 1 --> A + e( 40 - 40) = 22.49048 eV 1 --> A + e( 41 - 41) = 22.54834 eV 1 --> A + e( 42 - 42) = 22.96022 eV 1 --> A + e( 43 - 43) = 23.31199 eV 1 --> A + e( 44 - 44) = 23.39589 eV 1 --> A + e( 45 - 45) = 23.70341 eV 1 --> A + e( 46 - 46) = 23.73661 eV 1 --> A + e( 47 - 47) = 24.10509 eV 1 --> A + e( 48 - 48) = 24.21192 eV 1 --> A + e( 49 - 49) = 24.55472 eV 1 --> A + e( 50 - 50) = 24.71488 eV 1 --> A + e( 51 - 51) = 24.79484 eV 1 --> A + e( 52 - 52) = 25.42227 eV 1 --> A + e( 53 - 53) = 25.54140 eV 1 --> A + e( 54 - 54) = 25.62954 eV 1 --> A + e( 55 - 55) = 25.67843 eV 1 --> A + e( 56 - 56) = 25.99440 eV 1 --> A + e( 57 - 57) = 26.21605 eV 1 --> A + e( 58 - 58) = 26.49876 eV 1 --> A + e( 59 - 59) = 27.14847 eV 1 --> A + e( 60 - 60) = 27.32528 eV 1 --> A + e( 61 - 61) = 27.42932 eV 1 --> A + e( 62 - 62) = 27.75251 eV 1 --> A + e( 63 - 63) = 28.11306 eV 1 --> A + e( 64 - 64) = 28.12500 eV 1 --> A + e( 65 - 65) = 30.78363 eV 1 --> A + e( 66 - 66) = 31.53746 eV 1 --> A + e( 67 - 67) = 32.07898 eV 1 --> A + e( 68 - 68) = 32.54748 eV 1 --> A + e( 69 - 69) = 33.82145 eV 1 --> A + e( 70 - 70) = 33.96421 eV 1 --> A + e( 71 - 71) = 34.49310 eV 1 --> A + e( 72 - 72) = 34.66040 eV 1 --> A + e( 73 - 73) = 34.72390 eV 1 --> A + e( 74 - 74) = 34.90349 eV 1 --> A + e( 75 - 75) = 34.95592 eV 1 --> A + e( 76 - 76) = 35.26007 eV 1 --> A + e( 77 - 77) = 36.05898 eV 1 --> A + e( 78 - 78) = 36.43543 eV 1 --> A + e( 79 - 79) = 36.72334 eV 1 --> A + e( 80 - 80) = 36.77186 eV 1 --> A + e( 81 - 81) = 37.74446 eV 1 --> A + e( 82 - 82) = 38.96561 eV 1 --> A + e( 83 - 83) = 39.12541 eV 1 --> A + e( 84 - 84) = 39.99290 eV 1 --> A + e( 85 - 85) = 40.15826 eV 1 --> A + e( 86 - 86) = 40.26404 eV 1 --> A + e( 87 - 87) = 40.56191 eV 1 --> A + e( 88 - 88) = 40.82219 eV 1 --> A + e( 89 - 89) = 43.56313 eV 1 --> A + e( 90 - 90) = 44.54674 eV 1 --> A + e( 91 - 91) = 44.82658 eV 1 --> A + e( 92 - 92) = 45.42644 eV 1 --> A + e( 93 - 93) = 45.80919 eV 1 --> A + e( 94 - 94) = 45.99780 eV 1 --> A + e( 95 - 95) = 46.23556 eV 1 --> A + e( 96 - 96) = 46.57843 eV 1 --> A + e( 97 - 97) = 47.52588 eV 1 --> A + e( 98 - 98) = 48.56714 eV 1 --> A + e( 99 - 99) = 49.11208 eV 1 --> A + e(100 -100) = 49.59229 eV 1 --> A + e(101 -101) = 51.80634 eV 1 --> A + e(102 -102) = 52.50924 eV 1 --> A + e(103 -103) = 52.84064 eV 1 --> A + e(104 -104) = 53.07835 eV 1 --> A + e(105 -105) = 53.14737 eV 1 --> A + e(106 -106) = 53.58066 eV 1 --> A + e(107 -107) = 53.68313 eV 1 --> A + e(108 -108) = 53.85862 eV 1 --> A + e(109 -109) = 54.20241 eV 1 --> A + e(110 -110) = 54.33300 eV 1 --> A + e(111 -111) = 54.39050 eV 1 --> A + e(112 -112) = 54.50579 eV 1 --> A + e(113 -113) = 54.52971 eV 1 --> A + e(114 -114) = 54.74224 eV 1 --> A + e(115 -115) = 54.86038 eV 1 --> A + e(116 -116) = 55.89497 eV 1 --> A + e(117 -117) = 56.02229 eV 1 --> A + e(118 -118) = 56.16469 eV 1 --> A + e(119 -119) = 56.44891 eV 1 --> A + e(120 -120) = 56.49593 eV 1 --> A + e(121 -121) = 57.23914 eV 1 --> A + e(122 -122) = 57.93304 eV 1 --> A + e(123 -123) = 57.97547 eV 1 --> A + e(124 -124) = 58.04507 eV 1 --> A + e(125 -125) = 58.18849 eV 1 --> A + e(126 -126) = 58.21795 eV 1 --> A + e(127 -127) = 58.26395 eV 1 --> A + e(128 -128) = 58.76006 eV 1 --> A + e(129 -129) = 59.31477 eV 1 --> A + e(130 -130) = 59.81746 eV 1 --> A + e(131 -131) = 59.89398 eV 1 --> A + e(132 -132) = 60.33949 eV 1 --> A + e(133 -133) = 62.12809 eV 1 --> A + e(134 -134) = 63.01002 eV 1 --> A + e(135 -135) = 64.39394 eV 1 --> A + e(136 -136) = 64.48240 eV 1 --> A + e(137 -137) = 64.79524 eV 1 --> A + e(138 -138) = 65.90121 eV 1 --> A + e(139 -139) = 66.10508 eV 1 --> A + e(140 -140) = 66.27252 eV 1 --> A + e(141 -141) = 66.49484 eV 1 --> A + e(142 -142) = 66.68529 eV 1 --> A + e(143 -143) = 66.69678 eV 1 --> A + e(144 -144) = 66.83519 eV 1 --> A + e(145 -145) = 67.19058 eV 1 --> A + e(146 -146) = 67.23878 eV 1 --> A + e(147 -147) = 67.28539 eV 1 --> A + e(148 -148) = 67.64069 eV 1 --> A + e(149 -149) = 67.97796 eV 1 --> A + e(150 -150) = 68.07130 eV 1 --> A + e(151 -151) = 68.27760 eV 1 --> A + e(152 -152) = 69.36467 eV 1 --> A + e(153 -153) = 69.44798 eV 1 --> A + e(154 -154) = 69.55023 eV 1 --> A + e(155 -155) = 69.91541 eV 1 --> A + e(156 -156) = 70.50309 eV 1 --> A + e(157 -157) = 70.54049 eV 1 --> A + e(158 -158) = 71.05172 eV 1 --> A + e(159 -159) = 71.97098 eV 1 --> A + e(160 -160) = 72.03251 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 0.45833, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.74084 eV 1 --> A + e( 2 - 2) = -5.73938 eV 1 --> A + e( 3 - 3) = -4.99411 eV 1 --> A + e( 4 - 4) = -4.26257 eV 1 --> A + e( 5 - 5) = -2.16739 eV 1 --> A + e( 6 - 6) = -0.97961 eV 1 --> A + e( 7 - 7) = -0.93206 eV 1 --> A + e( 8 - 8) = -0.48553 eV 1 --> A + e( 9 - 9) = 2.04925 eV 1 --> A + e( 10 - 10) = 2.46650 eV 1 --> A + e( 11 - 11) = 2.49189 eV 1 --> A + e( 12 - 12) = 3.57821 eV 1 --> A + e( 13 - 13) = 4.39984 eV 1 --> A + e( 14 - 14) = 4.80289 eV 1 --> A + e( 15 - 15) = 5.16456 eV 1 --> A + e( 16 - 16) = 5.39829 eV 1 --> A + e( 17 - 17) = 5.52086 eV 1 --> A + e( 18 - 18) = 6.25427 eV 1 --> A + e( 19 - 19) = 7.02739 eV 1 --> A + e( 20 - 20) = 7.02887 eV 1 --> A + e( 21 - 21) = 7.10673 eV 1 --> A + e( 22 - 22) = 7.37105 eV 1 --> A + e( 23 - 23) = 7.58710 eV 1 --> A + e( 24 - 24) = 8.25027 eV 1 --> A + e( 25 - 25) = 8.42344 eV 1 --> A + e( 26 - 26) = 8.44052 eV 1 --> A + e( 27 - 27) = 8.55793 eV 1 --> A + e( 28 - 28) = 9.14531 eV 1 --> A + e( 29 - 29) = 9.56771 eV 1 --> A + e( 30 - 30) = 9.76335 eV 1 --> A + e( 31 - 31) = 10.78364 eV 1 --> A + e( 32 - 32) = 11.49716 eV 1 --> A + e( 33 - 33) = 19.39652 eV 1 --> A + e( 34 - 34) = 19.60883 eV 1 --> A + e( 35 - 35) = 20.45515 eV 1 --> A + e( 36 - 36) = 20.48147 eV 1 --> A + e( 37 - 37) = 20.73929 eV 1 --> A + e( 38 - 38) = 21.51188 eV 1 --> A + e( 39 - 39) = 22.42012 eV 1 --> A + e( 40 - 40) = 22.47330 eV 1 --> A + e( 41 - 41) = 22.49588 eV 1 --> A + e( 42 - 42) = 22.91673 eV 1 --> A + e( 43 - 43) = 23.42181 eV 1 --> A + e( 44 - 44) = 23.44752 eV 1 --> A + e( 45 - 45) = 23.65648 eV 1 --> A + e( 46 - 46) = 23.66420 eV 1 --> A + e( 47 - 47) = 24.15334 eV 1 --> A + e( 48 - 48) = 24.25534 eV 1 --> A + e( 49 - 49) = 24.54280 eV 1 --> A + e( 50 - 50) = 24.60872 eV 1 --> A + e( 51 - 51) = 24.84168 eV 1 --> A + e( 52 - 52) = 25.45517 eV 1 --> A + e( 53 - 53) = 25.48412 eV 1 --> A + e( 54 - 54) = 25.57071 eV 1 --> A + e( 55 - 55) = 25.60019 eV 1 --> A + e( 56 - 56) = 26.05656 eV 1 --> A + e( 57 - 57) = 26.29885 eV 1 --> A + e( 58 - 58) = 26.58775 eV 1 --> A + e( 59 - 59) = 27.11204 eV 1 --> A + e( 60 - 60) = 27.28162 eV 1 --> A + e( 61 - 61) = 27.46059 eV 1 --> A + e( 62 - 62) = 27.80942 eV 1 --> A + e( 63 - 63) = 28.04747 eV 1 --> A + e( 64 - 64) = 28.06762 eV 1 --> A + e( 65 - 65) = 30.69495 eV 1 --> A + e( 66 - 66) = 31.62749 eV 1 --> A + e( 67 - 67) = 32.06557 eV 1 --> A + e( 68 - 68) = 32.64210 eV 1 --> A + e( 69 - 69) = 33.79368 eV 1 --> A + e( 70 - 70) = 33.97352 eV 1 --> A + e( 71 - 71) = 34.45359 eV 1 --> A + e( 72 - 72) = 34.63640 eV 1 --> A + e( 73 - 73) = 34.70248 eV 1 --> A + e( 74 - 74) = 34.93867 eV 1 --> A + e( 75 - 75) = 34.93959 eV 1 --> A + e( 76 - 76) = 35.28188 eV 1 --> A + e( 77 - 77) = 35.99330 eV 1 --> A + e( 78 - 78) = 36.46172 eV 1 --> A + e( 79 - 79) = 36.70284 eV 1 --> A + e( 80 - 80) = 36.75606 eV 1 --> A + e( 81 - 81) = 37.62437 eV 1 --> A + e( 82 - 82) = 38.85108 eV 1 --> A + e( 83 - 83) = 39.33659 eV 1 --> A + e( 84 - 84) = 39.93803 eV 1 --> A + e( 85 - 85) = 40.19748 eV 1 --> A + e( 86 - 86) = 40.32040 eV 1 --> A + e( 87 - 87) = 40.64714 eV 1 --> A + e( 88 - 88) = 40.89332 eV 1 --> A + e( 89 - 89) = 43.46521 eV 1 --> A + e( 90 - 90) = 44.63614 eV 1 --> A + e( 91 - 91) = 44.68928 eV 1 --> A + e( 92 - 92) = 45.36681 eV 1 --> A + e( 93 - 93) = 45.70624 eV 1 --> A + e( 94 - 94) = 46.07311 eV 1 --> A + e( 95 - 95) = 46.37067 eV 1 --> A + e( 96 - 96) = 46.65432 eV 1 --> A + e( 97 - 97) = 47.40152 eV 1 --> A + e( 98 - 98) = 48.69605 eV 1 --> A + e( 99 - 99) = 49.08396 eV 1 --> A + e(100 -100) = 49.65018 eV 1 --> A + e(101 -101) = 51.62611 eV 1 --> A + e(102 -102) = 52.52534 eV 1 --> A + e(103 -103) = 52.93687 eV 1 --> A + e(104 -104) = 53.07574 eV 1 --> A + e(105 -105) = 53.20612 eV 1 --> A + e(106 -106) = 53.62184 eV 1 --> A + e(107 -107) = 53.64628 eV 1 --> A + e(108 -108) = 53.86630 eV 1 --> A + e(109 -109) = 54.11339 eV 1 --> A + e(110 -110) = 54.17471 eV 1 --> A + e(111 -111) = 54.32149 eV 1 --> A + e(112 -112) = 54.48439 eV 1 --> A + e(113 -113) = 54.53279 eV 1 --> A + e(114 -114) = 54.83494 eV 1 --> A + e(115 -115) = 54.92788 eV 1 --> A + e(116 -116) = 55.84712 eV 1 --> A + e(117 -117) = 56.02245 eV 1 --> A + e(118 -118) = 56.11023 eV 1 --> A + e(119 -119) = 56.22401 eV 1 --> A + e(120 -120) = 56.63435 eV 1 --> A + e(121 -121) = 57.36309 eV 1 --> A + e(122 -122) = 57.90093 eV 1 --> A + e(123 -123) = 57.93958 eV 1 --> A + e(124 -124) = 58.04413 eV 1 --> A + e(125 -125) = 58.21945 eV 1 --> A + e(126 -126) = 58.25485 eV 1 --> A + e(127 -127) = 58.29808 eV 1 --> A + e(128 -128) = 58.61856 eV 1 --> A + e(129 -129) = 59.70303 eV 1 --> A + e(130 -130) = 59.73294 eV 1 --> A + e(131 -131) = 60.01055 eV 1 --> A + e(132 -132) = 60.38447 eV 1 --> A + e(133 -133) = 62.04933 eV 1 --> A + e(134 -134) = 63.14340 eV 1 --> A + e(135 -135) = 64.22271 eV 1 --> A + e(136 -136) = 64.37442 eV 1 --> A + e(137 -137) = 64.54451 eV 1 --> A + e(138 -138) = 65.89617 eV 1 --> A + e(139 -139) = 66.22921 eV 1 --> A + e(140 -140) = 66.32214 eV 1 --> A + e(141 -141) = 66.32916 eV 1 --> A + e(142 -142) = 66.52532 eV 1 --> A + e(143 -143) = 66.64026 eV 1 --> A + e(144 -144) = 66.79978 eV 1 --> A + e(145 -145) = 67.25570 eV 1 --> A + e(146 -146) = 67.31378 eV 1 --> A + e(147 -147) = 67.33531 eV 1 --> A + e(148 -148) = 67.69416 eV 1 --> A + e(149 -149) = 67.90882 eV 1 --> A + e(150 -150) = 68.32897 eV 1 --> A + e(151 -151) = 68.42718 eV 1 --> A + e(152 -152) = 69.32107 eV 1 --> A + e(153 -153) = 69.40049 eV 1 --> A + e(154 -154) = 69.47678 eV 1 --> A + e(155 -155) = 69.91141 eV 1 --> A + e(156 -156) = 70.58440 eV 1 --> A + e(157 -157) = 70.68925 eV 1 --> A + e(158 -158) = 71.19423 eV 1 --> A + e(159 -159) = 71.87909 eV 1 --> A + e(160 -160) = 71.94939 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.46250, 0.08750 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.73074 eV 1 --> A + e( 2 - 2) = -5.72899 eV 1 --> A + e( 3 - 3) = -5.05777 eV 1 --> A + e( 4 - 4) = -4.18023 eV 1 --> A + e( 5 - 5) = -2.29148 eV 1 --> A + e( 6 - 6) = -1.02740 eV 1 --> A + e( 7 - 7) = -0.81649 eV 1 --> A + e( 8 - 8) = -0.43816 eV 1 --> A + e( 9 - 9) = 2.01758 eV 1 --> A + e( 10 - 10) = 2.37180 eV 1 --> A + e( 11 - 11) = 2.54201 eV 1 --> A + e( 12 - 12) = 3.69678 eV 1 --> A + e( 13 - 13) = 4.36783 eV 1 --> A + e( 14 - 14) = 4.84234 eV 1 --> A + e( 15 - 15) = 5.14725 eV 1 --> A + e( 16 - 16) = 5.43304 eV 1 --> A + e( 17 - 17) = 5.44758 eV 1 --> A + e( 18 - 18) = 6.33059 eV 1 --> A + e( 19 - 19) = 6.97588 eV 1 --> A + e( 20 - 20) = 7.02490 eV 1 --> A + e( 21 - 21) = 7.02968 eV 1 --> A + e( 22 - 22) = 7.29590 eV 1 --> A + e( 23 - 23) = 7.48471 eV 1 --> A + e( 24 - 24) = 8.34650 eV 1 --> A + e( 25 - 25) = 8.36560 eV 1 --> A + e( 26 - 26) = 8.54943 eV 1 --> A + e( 27 - 27) = 8.63697 eV 1 --> A + e( 28 - 28) = 9.20250 eV 1 --> A + e( 29 - 29) = 9.53834 eV 1 --> A + e( 30 - 30) = 9.77010 eV 1 --> A + e( 31 - 31) = 10.68990 eV 1 --> A + e( 32 - 32) = 11.54091 eV 1 --> A + e( 33 - 33) = 19.31670 eV 1 --> A + e( 34 - 34) = 19.51168 eV 1 --> A + e( 35 - 35) = 20.38638 eV 1 --> A + e( 36 - 36) = 20.61207 eV 1 --> A + e( 37 - 37) = 20.85409 eV 1 --> A + e( 38 - 38) = 21.64389 eV 1 --> A + e( 39 - 39) = 22.39330 eV 1 --> A + e( 40 - 40) = 22.40341 eV 1 --> A + e( 41 - 41) = 22.50237 eV 1 --> A + e( 42 - 42) = 22.88094 eV 1 --> A + e( 43 - 43) = 23.49686 eV 1 --> A + e( 44 - 44) = 23.53329 eV 1 --> A + e( 45 - 45) = 23.58950 eV 1 --> A + e( 46 - 46) = 23.61153 eV 1 --> A + e( 47 - 47) = 24.20035 eV 1 --> A + e( 48 - 48) = 24.29439 eV 1 --> A + e( 49 - 49) = 24.50075 eV 1 --> A + e( 50 - 50) = 24.53602 eV 1 --> A + e( 51 - 51) = 24.89206 eV 1 --> A + e( 52 - 52) = 25.36908 eV 1 --> A + e( 53 - 53) = 25.46301 eV 1 --> A + e( 54 - 54) = 25.53707 eV 1 --> A + e( 55 - 55) = 25.57453 eV 1 --> A + e( 56 - 56) = 26.12250 eV 1 --> A + e( 57 - 57) = 26.37982 eV 1 --> A + e( 58 - 58) = 26.67155 eV 1 --> A + e( 59 - 59) = 27.07562 eV 1 --> A + e( 60 - 60) = 27.23940 eV 1 --> A + e( 61 - 61) = 27.49008 eV 1 --> A + e( 62 - 62) = 27.86628 eV 1 --> A + e( 63 - 63) = 27.97012 eV 1 --> A + e( 64 - 64) = 28.00002 eV 1 --> A + e( 65 - 65) = 30.60974 eV 1 --> A + e( 66 - 66) = 31.71475 eV 1 --> A + e( 67 - 67) = 32.06176 eV 1 --> A + e( 68 - 68) = 32.74336 eV 1 --> A + e( 69 - 69) = 33.76439 eV 1 --> A + e( 70 - 70) = 33.98107 eV 1 --> A + e( 71 - 71) = 34.41350 eV 1 --> A + e( 72 - 72) = 34.61421 eV 1 --> A + e( 73 - 73) = 34.65241 eV 1 --> A + e( 74 - 74) = 34.94512 eV 1 --> A + e( 75 - 75) = 34.97393 eV 1 --> A + e( 76 - 76) = 35.29957 eV 1 --> A + e( 77 - 77) = 35.92545 eV 1 --> A + e( 78 - 78) = 36.48291 eV 1 --> A + e( 79 - 79) = 36.68049 eV 1 --> A + e( 80 - 80) = 36.73476 eV 1 --> A + e( 81 - 81) = 37.51791 eV 1 --> A + e( 82 - 82) = 38.74753 eV 1 --> A + e( 83 - 83) = 39.55190 eV 1 --> A + e( 84 - 84) = 39.88665 eV 1 --> A + e( 85 - 85) = 40.13208 eV 1 --> A + e( 86 - 86) = 40.48016 eV 1 --> A + e( 87 - 87) = 40.73399 eV 1 --> A + e( 88 - 88) = 40.96349 eV 1 --> A + e( 89 - 89) = 43.37495 eV 1 --> A + e( 90 - 90) = 44.44778 eV 1 --> A + e( 91 - 91) = 44.83561 eV 1 --> A + e( 92 - 92) = 45.31170 eV 1 --> A + e( 93 - 93) = 45.60570 eV 1 --> A + e( 94 - 94) = 46.14838 eV 1 --> A + e( 95 - 95) = 46.48835 eV 1 --> A + e( 96 - 96) = 46.72253 eV 1 --> A + e( 97 - 97) = 47.27939 eV 1 --> A + e( 98 - 98) = 48.82192 eV 1 --> A + e( 99 - 99) = 49.07122 eV 1 --> A + e(100 -100) = 49.70099 eV 1 --> A + e(101 -101) = 51.44331 eV 1 --> A + e(102 -102) = 52.55410 eV 1 --> A + e(103 -103) = 53.00187 eV 1 --> A + e(104 -104) = 53.04413 eV 1 --> A + e(105 -105) = 53.32508 eV 1 --> A + e(106 -106) = 53.60413 eV 1 --> A + e(107 -107) = 53.66146 eV 1 --> A + e(108 -108) = 53.87116 eV 1 --> A + e(109 -109) = 53.90353 eV 1 --> A + e(110 -110) = 54.15485 eV 1 --> A + e(111 -111) = 54.22595 eV 1 --> A + e(112 -112) = 54.46895 eV 1 --> A + e(113 -113) = 54.53648 eV 1 --> A + e(114 -114) = 54.92843 eV 1 --> A + e(115 -115) = 54.99932 eV 1 --> A + e(116 -116) = 55.79868 eV 1 --> A + e(117 -117) = 55.87855 eV 1 --> A + e(118 -118) = 55.98829 eV 1 --> A + e(119 -119) = 56.16641 eV 1 --> A + e(120 -120) = 56.84402 eV 1 --> A + e(121 -121) = 57.48413 eV 1 --> A + e(122 -122) = 57.86679 eV 1 --> A + e(123 -123) = 57.90306 eV 1 --> A + e(124 -124) = 58.04666 eV 1 --> A + e(125 -125) = 58.25269 eV 1 --> A + e(126 -126) = 58.29171 eV 1 --> A + e(127 -127) = 58.33225 eV 1 --> A + e(128 -128) = 58.48223 eV 1 --> A + e(129 -129) = 59.64378 eV 1 --> A + e(130 -130) = 60.09460 eV 1 --> A + e(131 -131) = 60.11759 eV 1 --> A + e(132 -132) = 60.42368 eV 1 --> A + e(133 -133) = 61.98040 eV 1 --> A + e(134 -134) = 63.28054 eV 1 --> A + e(135 -135) = 64.04803 eV 1 --> A + e(136 -136) = 64.27230 eV 1 --> A + e(137 -137) = 64.30359 eV 1 --> A + e(138 -138) = 65.83387 eV 1 --> A + e(139 -139) = 66.11667 eV 1 --> A + e(140 -140) = 66.34778 eV 1 --> A + e(141 -141) = 66.35767 eV 1 --> A + e(142 -142) = 66.44034 eV 1 --> A + e(143 -143) = 66.44377 eV 1 --> A + e(144 -144) = 66.91296 eV 1 --> A + e(145 -145) = 67.27921 eV 1 --> A + e(146 -146) = 67.34449 eV 1 --> A + e(147 -147) = 67.47898 eV 1 --> A + e(148 -148) = 67.69135 eV 1 --> A + e(149 -149) = 67.91350 eV 1 --> A + e(150 -150) = 68.56583 eV 1 --> A + e(151 -151) = 68.60298 eV 1 --> A + e(152 -152) = 69.19560 eV 1 --> A + e(153 -153) = 69.24616 eV 1 --> A + e(154 -154) = 69.50383 eV 1 --> A + e(155 -155) = 70.01019 eV 1 --> A + e(156 -156) = 70.65668 eV 1 --> A + e(157 -157) = 70.83993 eV 1 --> A + e(158 -158) = 71.32179 eV 1 --> A + e(159 -159) = 71.73147 eV 1 --> A + e(160 -160) = 71.92461 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 0.46667, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.71878 eV 1 --> A + e( 2 - 2) = -5.71674 eV 1 --> A + e( 3 - 3) = -5.11973 eV 1 --> A + e( 4 - 4) = -4.09630 eV 1 --> A + e( 5 - 5) = -2.41512 eV 1 --> A + e( 6 - 6) = -1.07449 eV 1 --> A + e( 7 - 7) = -0.70468 eV 1 --> A + e( 8 - 8) = -0.39210 eV 1 --> A + e( 9 - 9) = 1.98934 eV 1 --> A + e( 10 - 10) = 2.28275 eV 1 --> A + e( 11 - 11) = 2.59161 eV 1 --> A + e( 12 - 12) = 3.81522 eV 1 --> A + e( 13 - 13) = 4.33896 eV 1 --> A + e( 14 - 14) = 4.87943 eV 1 --> A + e( 15 - 15) = 5.12998 eV 1 --> A + e( 16 - 16) = 5.37345 eV 1 --> A + e( 17 - 17) = 5.47106 eV 1 --> A + e( 18 - 18) = 6.40765 eV 1 --> A + e( 19 - 19) = 6.84721 eV 1 --> A + e( 20 - 20) = 7.02088 eV 1 --> A + e( 21 - 21) = 7.03081 eV 1 --> A + e( 22 - 22) = 7.22382 eV 1 --> A + e( 23 - 23) = 7.38439 eV 1 --> A + e( 24 - 24) = 8.29134 eV 1 --> A + e( 25 - 25) = 8.44358 eV 1 --> A + e( 26 - 26) = 8.67216 eV 1 --> A + e( 27 - 27) = 8.71100 eV 1 --> A + e( 28 - 28) = 9.25592 eV 1 --> A + e( 29 - 29) = 9.50781 eV 1 --> A + e( 30 - 30) = 9.77409 eV 1 --> A + e( 31 - 31) = 10.59338 eV 1 --> A + e( 32 - 32) = 11.57865 eV 1 --> A + e( 33 - 33) = 19.24297 eV 1 --> A + e( 34 - 34) = 19.41890 eV 1 --> A + e( 35 - 35) = 20.32587 eV 1 --> A + e( 36 - 36) = 20.74560 eV 1 --> A + e( 37 - 37) = 20.96628 eV 1 --> A + e( 38 - 38) = 21.77788 eV 1 --> A + e( 39 - 39) = 22.33901 eV 1 --> A + e( 40 - 40) = 22.35820 eV 1 --> A + e( 41 - 41) = 22.51010 eV 1 --> A + e( 42 - 42) = 22.85328 eV 1 --> A + e( 43 - 43) = 23.51276 eV 1 --> A + e( 44 - 44) = 23.54315 eV 1 --> A + e( 45 - 45) = 23.56905 eV 1 --> A + e( 46 - 46) = 23.64661 eV 1 --> A + e( 47 - 47) = 24.24562 eV 1 --> A + e( 48 - 48) = 24.32891 eV 1 --> A + e( 49 - 49) = 24.39234 eV 1 --> A + e( 50 - 50) = 24.53302 eV 1 --> A + e( 51 - 51) = 24.94597 eV 1 --> A + e( 52 - 52) = 25.28151 eV 1 --> A + e( 53 - 53) = 25.35627 eV 1 --> A + e( 54 - 54) = 25.55284 eV 1 --> A + e( 55 - 55) = 25.58232 eV 1 --> A + e( 56 - 56) = 26.19257 eV 1 --> A + e( 57 - 57) = 26.46111 eV 1 --> A + e( 58 - 58) = 26.74939 eV 1 --> A + e( 59 - 59) = 27.03942 eV 1 --> A + e( 60 - 60) = 27.19946 eV 1 --> A + e( 61 - 61) = 27.51730 eV 1 --> A + e( 62 - 62) = 27.88001 eV 1 --> A + e( 63 - 63) = 27.91949 eV 1 --> A + e( 64 - 64) = 27.92384 eV 1 --> A + e( 65 - 65) = 30.52981 eV 1 --> A + e( 66 - 66) = 31.79890 eV 1 --> A + e( 67 - 67) = 32.06746 eV 1 --> A + e( 68 - 68) = 32.84724 eV 1 --> A + e( 69 - 69) = 33.73418 eV 1 --> A + e( 70 - 70) = 33.98831 eV 1 --> A + e( 71 - 71) = 34.37263 eV 1 --> A + e( 72 - 72) = 34.58184 eV 1 --> A + e( 73 - 73) = 34.59323 eV 1 --> A + e( 74 - 74) = 34.96488 eV 1 --> A + e( 75 - 75) = 35.00983 eV 1 --> A + e( 76 - 76) = 35.31274 eV 1 --> A + e( 77 - 77) = 35.85535 eV 1 --> A + e( 78 - 78) = 36.49908 eV 1 --> A + e( 79 - 79) = 36.65670 eV 1 --> A + e( 80 - 80) = 36.70664 eV 1 --> A + e( 81 - 81) = 37.42512 eV 1 --> A + e( 82 - 82) = 38.65527 eV 1 --> A + e( 83 - 83) = 39.77028 eV 1 --> A + e( 84 - 84) = 39.83859 eV 1 --> A + e( 85 - 85) = 40.06729 eV 1 --> A + e( 86 - 86) = 40.63571 eV 1 --> A + e( 87 - 87) = 40.82138 eV 1 --> A + e( 88 - 88) = 41.03292 eV 1 --> A + e( 89 - 89) = 43.29356 eV 1 --> A + e( 90 - 90) = 44.26321 eV 1 --> A + e( 91 - 91) = 44.98506 eV 1 --> A + e( 92 - 92) = 45.26169 eV 1 --> A + e( 93 - 93) = 45.50923 eV 1 --> A + e( 94 - 94) = 46.22225 eV 1 --> A + e( 95 - 95) = 46.58724 eV 1 --> A + e( 96 - 96) = 46.78344 eV 1 --> A + e( 97 - 97) = 47.15932 eV 1 --> A + e( 98 - 98) = 48.94330 eV 1 --> A + e( 99 - 99) = 49.07666 eV 1 --> A + e(100 -100) = 49.74248 eV 1 --> A + e(101 -101) = 51.25850 eV 1 --> A + e(102 -102) = 52.59512 eV 1 --> A + e(103 -103) = 52.92674 eV 1 --> A + e(104 -104) = 53.16189 eV 1 --> A + e(105 -105) = 53.43489 eV 1 --> A + e(106 -106) = 53.54805 eV 1 --> A + e(107 -107) = 53.70016 eV 1 --> A + e(108 -108) = 53.71407 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 54.09858 eV 1 --> A + e(111 -111) = 54.14289 eV 1 --> A + e(112 -112) = 54.45789 eV 1 --> A + e(113 -113) = 54.54146 eV 1 --> A + e(114 -114) = 55.02136 eV 1 --> A + e(115 -115) = 55.07395 eV 1 --> A + e(116 -116) = 55.73302 eV 1 --> A + e(117 -117) = 55.75007 eV 1 --> A + e(118 -118) = 55.79383 eV 1 --> A + e(119 -119) = 56.20409 eV 1 --> A + e(120 -120) = 57.06196 eV 1 --> A + e(121 -121) = 57.60030 eV 1 --> A + e(122 -122) = 57.83443 eV 1 --> A + e(123 -123) = 57.86675 eV 1 --> A + e(124 -124) = 58.05339 eV 1 --> A + e(125 -125) = 58.28696 eV 1 --> A + e(126 -126) = 58.32640 eV 1 --> A + e(127 -127) = 58.35229 eV 1 --> A + e(128 -128) = 58.36525 eV 1 --> A + e(129 -129) = 59.54910 eV 1 --> A + e(130 -130) = 60.21126 eV 1 --> A + e(131 -131) = 60.45638 eV 1 --> A + e(132 -132) = 60.48863 eV 1 --> A + e(133 -133) = 61.92266 eV 1 --> A + e(134 -134) = 63.42147 eV 1 --> A + e(135 -135) = 63.87528 eV 1 --> A + e(136 -136) = 64.07502 eV 1 --> A + e(137 -137) = 64.17960 eV 1 --> A + e(138 -138) = 65.75209 eV 1 --> A + e(139 -139) = 65.88347 eV 1 --> A + e(140 -140) = 66.18625 eV 1 --> A + e(141 -141) = 66.24534 eV 1 --> A + e(142 -142) = 66.45972 eV 1 --> A + e(143 -143) = 66.58605 eV 1 --> A + e(144 -144) = 67.01695 eV 1 --> A + e(145 -145) = 67.30911 eV 1 --> A + e(146 -146) = 67.37864 eV 1 --> A + e(147 -147) = 67.61924 eV 1 --> A + e(148 -148) = 67.65383 eV 1 --> A + e(149 -149) = 67.96725 eV 1 --> A + e(150 -150) = 68.69179 eV 1 --> A + e(151 -151) = 68.87322 eV 1 --> A + e(152 -152) = 69.07179 eV 1 --> A + e(153 -153) = 69.08747 eV 1 --> A + e(154 -154) = 69.50415 eV 1 --> A + e(155 -155) = 70.16286 eV 1 --> A + e(156 -156) = 70.71747 eV 1 --> A + e(157 -157) = 70.99198 eV 1 --> A + e(158 -158) = 71.43084 eV 1 --> A + e(159 -159) = 71.59037 eV 1 --> A + e(160 -160) = 71.76920 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.47083, 0.09583 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.70494 eV 1 --> A + e( 2 - 2) = -5.70254 eV 1 --> A + e( 3 - 3) = -5.17987 eV 1 --> A + e( 4 - 4) = -4.01078 eV 1 --> A + e( 5 - 5) = -2.53805 eV 1 --> A + e( 6 - 6) = -1.12059 eV 1 --> A + e( 7 - 7) = -0.59761 eV 1 --> A + e( 8 - 8) = -0.34752 eV 1 --> A + e( 9 - 9) = 1.96488 eV 1 --> A + e( 10 - 10) = 2.19995 eV 1 --> A + e( 11 - 11) = 2.64047 eV 1 --> A + e( 12 - 12) = 3.93296 eV 1 --> A + e( 13 - 13) = 4.31368 eV 1 --> A + e( 14 - 14) = 4.91341 eV 1 --> A + e( 15 - 15) = 5.11257 eV 1 --> A + e( 16 - 16) = 5.29800 eV 1 --> A + e( 17 - 17) = 5.51260 eV 1 --> A + e( 18 - 18) = 6.48567 eV 1 --> A + e( 19 - 19) = 6.72014 eV 1 --> A + e( 20 - 20) = 7.01522 eV 1 --> A + e( 21 - 21) = 7.03250 eV 1 --> A + e( 22 - 22) = 7.15555 eV 1 --> A + e( 23 - 23) = 7.28708 eV 1 --> A + e( 24 - 24) = 8.21936 eV 1 --> A + e( 25 - 25) = 8.54137 eV 1 --> A + e( 26 - 26) = 8.77962 eV 1 --> A + e( 27 - 27) = 8.79385 eV 1 --> A + e( 28 - 28) = 9.30563 eV 1 --> A + e( 29 - 29) = 9.47618 eV 1 --> A + e( 30 - 30) = 9.77578 eV 1 --> A + e( 31 - 31) = 10.49532 eV 1 --> A + e( 32 - 32) = 11.61135 eV 1 --> A + e( 33 - 33) = 19.17580 eV 1 --> A + e( 34 - 34) = 19.33204 eV 1 --> A + e( 35 - 35) = 20.27425 eV 1 --> A + e( 36 - 36) = 20.88188 eV 1 --> A + e( 37 - 37) = 21.07401 eV 1 --> A + e( 38 - 38) = 21.91295 eV 1 --> A + e( 39 - 39) = 22.28205 eV 1 --> A + e( 40 - 40) = 22.31488 eV 1 --> A + e( 41 - 41) = 22.51918 eV 1 --> A + e( 42 - 42) = 22.83363 eV 1 --> A + e( 43 - 43) = 23.43361 eV 1 --> A + e( 44 - 44) = 23.53233 eV 1 --> A + e( 45 - 45) = 23.58725 eV 1 --> A + e( 46 - 46) = 23.76138 eV 1 --> A + e( 47 - 47) = 24.28478 eV 1 --> A + e( 48 - 48) = 24.29141 eV 1 --> A + e( 49 - 49) = 24.35903 eV 1 --> A + e( 50 - 50) = 24.53457 eV 1 --> A + e( 51 - 51) = 25.00320 eV 1 --> A + e( 52 - 52) = 25.19591 eV 1 --> A + e( 53 - 53) = 25.25068 eV 1 --> A + e( 54 - 54) = 25.53416 eV 1 --> A + e( 55 - 55) = 25.61914 eV 1 --> A + e( 56 - 56) = 26.26597 eV 1 --> A + e( 57 - 57) = 26.54084 eV 1 --> A + e( 58 - 58) = 26.82055 eV 1 --> A + e( 59 - 59) = 27.00358 eV 1 --> A + e( 60 - 60) = 27.16085 eV 1 --> A + e( 61 - 61) = 27.54342 eV 1 --> A + e( 62 - 62) = 27.77863 eV 1 --> A + e( 63 - 63) = 27.83837 eV 1 --> A + e( 64 - 64) = 27.96902 eV 1 --> A + e( 65 - 65) = 30.45679 eV 1 --> A + e( 66 - 66) = 31.87943 eV 1 --> A + e( 67 - 67) = 32.08054 eV 1 --> A + e( 68 - 68) = 32.95346 eV 1 --> A + e( 69 - 69) = 33.70387 eV 1 --> A + e( 70 - 70) = 33.99498 eV 1 --> A + e( 71 - 71) = 34.33164 eV 1 --> A + e( 72 - 72) = 34.49782 eV 1 --> A + e( 73 - 73) = 34.57415 eV 1 --> A + e( 74 - 74) = 34.99201 eV 1 --> A + e( 75 - 75) = 35.04639 eV 1 --> A + e( 76 - 76) = 35.32222 eV 1 --> A + e( 77 - 77) = 35.78330 eV 1 --> A + e( 78 - 78) = 36.51033 eV 1 --> A + e( 79 - 79) = 36.63127 eV 1 --> A + e( 80 - 80) = 36.67299 eV 1 --> A + e( 81 - 81) = 37.34678 eV 1 --> A + e( 82 - 82) = 38.57707 eV 1 --> A + e( 83 - 83) = 39.79308 eV 1 --> A + e( 84 - 84) = 39.98935 eV 1 --> A + e( 85 - 85) = 40.00232 eV 1 --> A + e( 86 - 86) = 40.78595 eV 1 --> A + e( 87 - 87) = 40.90799 eV 1 --> A + e( 88 - 88) = 41.10046 eV 1 --> A + e( 89 - 89) = 43.22271 eV 1 --> A + e( 90 - 90) = 44.08460 eV 1 --> A + e( 91 - 91) = 45.13795 eV 1 --> A + e( 92 - 92) = 45.21752 eV 1 --> A + e( 93 - 93) = 45.41862 eV 1 --> A + e( 94 - 94) = 46.29475 eV 1 --> A + e( 95 - 95) = 46.66585 eV 1 --> A + e( 96 - 96) = 46.83676 eV 1 --> A + e( 97 - 97) = 47.04180 eV 1 --> A + e( 98 - 98) = 49.05877 eV 1 --> A + e( 99 - 99) = 49.10202 eV 1 --> A + e(100 -100) = 49.77355 eV 1 --> A + e(101 -101) = 51.07213 eV 1 --> A + e(102 -102) = 52.64812 eV 1 --> A + e(103 -103) = 52.85190 eV 1 --> A + e(104 -104) = 53.28946 eV 1 --> A + e(105 -105) = 53.44190 eV 1 --> A + e(106 -106) = 53.53528 eV 1 --> A + e(107 -107) = 53.58498 eV 1 --> A + e(108 -108) = 53.73826 eV 1 --> A + e(109 -109) = 53.87081 eV 1 --> A + e(110 -110) = 53.94004 eV 1 --> A + e(111 -111) = 54.13814 eV 1 --> A + e(112 -112) = 54.45041 eV 1 --> A + e(113 -113) = 54.54800 eV 1 --> A + e(114 -114) = 55.11227 eV 1 --> A + e(115 -115) = 55.15021 eV 1 --> A + e(116 -116) = 55.58630 eV 1 --> A + e(117 -117) = 55.64284 eV 1 --> A + e(118 -118) = 55.70115 eV 1 --> A + e(119 -119) = 56.23235 eV 1 --> A + e(120 -120) = 57.28011 eV 1 --> A + e(121 -121) = 57.71134 eV 1 --> A + e(122 -122) = 57.80278 eV 1 --> A + e(123 -123) = 57.83146 eV 1 --> A + e(124 -124) = 58.06425 eV 1 --> A + e(125 -125) = 58.22965 eV 1 --> A + e(126 -126) = 58.32248 eV 1 --> A + e(127 -127) = 58.36290 eV 1 --> A + e(128 -128) = 58.39761 eV 1 --> A + e(129 -129) = 59.44926 eV 1 --> A + e(130 -130) = 60.29102 eV 1 --> A + e(131 -131) = 60.48170 eV 1 --> A + e(132 -132) = 60.88420 eV 1 --> A + e(133 -133) = 61.87768 eV 1 --> A + e(134 -134) = 63.56613 eV 1 --> A + e(135 -135) = 63.70856 eV 1 --> A + e(136 -136) = 63.86115 eV 1 --> A + e(137 -137) = 64.09882 eV 1 --> A + e(138 -138) = 65.63434 eV 1 --> A + e(139 -139) = 65.66606 eV 1 --> A + e(140 -140) = 66.01530 eV 1 --> A + e(141 -141) = 66.04646 eV 1 --> A + e(142 -142) = 66.56461 eV 1 --> A + e(143 -143) = 66.74166 eV 1 --> A + e(144 -144) = 67.11218 eV 1 --> A + e(145 -145) = 67.34572 eV 1 --> A + e(146 -146) = 67.41596 eV 1 --> A + e(147 -147) = 67.61528 eV 1 --> A + e(148 -148) = 67.75447 eV 1 --> A + e(149 -149) = 68.03489 eV 1 --> A + e(150 -150) = 68.80300 eV 1 --> A + e(151 -151) = 68.92640 eV 1 --> A + e(152 -152) = 68.94987 eV 1 --> A + e(153 -153) = 69.08748 eV 1 --> A + e(154 -154) = 69.56418 eV 1 --> A + e(155 -155) = 70.32556 eV 1 --> A + e(156 -156) = 70.76905 eV 1 --> A + e(157 -157) = 71.14389 eV 1 --> A + e(158 -158) = 71.45698 eV 1 --> A + e(159 -159) = 71.52012 eV 1 --> A + e(160 -160) = 71.62014 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.47500, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.68916 eV 1 --> A + e( 2 - 2) = -5.68648 eV 1 --> A + e( 3 - 3) = -5.23834 eV 1 --> A + e( 4 - 4) = -3.92371 eV 1 --> A + e( 5 - 5) = -2.66013 eV 1 --> A + e( 6 - 6) = -1.16575 eV 1 --> A + e( 7 - 7) = -0.49656 eV 1 --> A + e( 8 - 8) = -0.30493 eV 1 --> A + e( 9 - 9) = 1.94433 eV 1 --> A + e( 10 - 10) = 2.12472 eV 1 --> A + e( 11 - 11) = 2.68796 eV 1 --> A + e( 12 - 12) = 4.04919 eV 1 --> A + e( 13 - 13) = 4.29233 eV 1 --> A + e( 14 - 14) = 4.94323 eV 1 --> A + e( 15 - 15) = 5.09486 eV 1 --> A + e( 16 - 16) = 5.22098 eV 1 --> A + e( 17 - 17) = 5.55792 eV 1 --> A + e( 18 - 18) = 6.56393 eV 1 --> A + e( 19 - 19) = 6.59582 eV 1 --> A + e( 20 - 20) = 7.00695 eV 1 --> A + e( 21 - 21) = 7.03437 eV 1 --> A + e( 22 - 22) = 7.09102 eV 1 --> A + e( 23 - 23) = 7.19414 eV 1 --> A + e( 24 - 24) = 8.14902 eV 1 --> A + e( 25 - 25) = 8.63976 eV 1 --> A + e( 26 - 26) = 8.84229 eV 1 --> A + e( 27 - 27) = 8.91106 eV 1 --> A + e( 28 - 28) = 9.34989 eV 1 --> A + e( 29 - 29) = 9.44371 eV 1 --> A + e( 30 - 30) = 9.77466 eV 1 --> A + e( 31 - 31) = 10.39431 eV 1 --> A + e( 32 - 32) = 11.63651 eV 1 --> A + e( 33 - 33) = 19.11513 eV 1 --> A + e( 34 - 34) = 19.25065 eV 1 --> A + e( 35 - 35) = 20.23158 eV 1 --> A + e( 36 - 36) = 21.01992 eV 1 --> A + e( 37 - 37) = 21.17668 eV 1 --> A + e( 38 - 38) = 22.04698 eV 1 --> A + e( 39 - 39) = 22.23103 eV 1 --> A + e( 40 - 40) = 22.26416 eV 1 --> A + e( 41 - 41) = 22.52971 eV 1 --> A + e( 42 - 42) = 22.82154 eV 1 --> A + e( 43 - 43) = 23.35296 eV 1 --> A + e( 44 - 44) = 23.49947 eV 1 --> A + e( 45 - 45) = 23.62832 eV 1 --> A + e( 46 - 46) = 23.87670 eV 1 --> A + e( 47 - 47) = 24.17958 eV 1 --> A + e( 48 - 48) = 24.33475 eV 1 --> A + e( 49 - 49) = 24.38470 eV 1 --> A + e( 50 - 50) = 24.53833 eV 1 --> A + e( 51 - 51) = 25.06397 eV 1 --> A + e( 52 - 52) = 25.10856 eV 1 --> A + e( 53 - 53) = 25.14634 eV 1 --> A + e( 54 - 54) = 25.51865 eV 1 --> A + e( 55 - 55) = 25.64642 eV 1 --> A + e( 56 - 56) = 26.34155 eV 1 --> A + e( 57 - 57) = 26.61924 eV 1 --> A + e( 58 - 58) = 26.88417 eV 1 --> A + e( 59 - 59) = 26.96835 eV 1 --> A + e( 60 - 60) = 27.12525 eV 1 --> A + e( 61 - 61) = 27.56738 eV 1 --> A + e( 62 - 62) = 27.66759 eV 1 --> A + e( 63 - 63) = 27.74524 eV 1 --> A + e( 64 - 64) = 28.01473 eV 1 --> A + e( 65 - 65) = 30.39208 eV 1 --> A + e( 66 - 66) = 31.95606 eV 1 --> A + e( 67 - 67) = 32.10049 eV 1 --> A + e( 68 - 68) = 33.06071 eV 1 --> A + e( 69 - 69) = 33.67429 eV 1 --> A + e( 70 - 70) = 34.00130 eV 1 --> A + e( 71 - 71) = 34.28985 eV 1 --> A + e( 72 - 72) = 34.40370 eV 1 --> A + e( 73 - 73) = 34.55691 eV 1 --> A + e( 74 - 74) = 35.02327 eV 1 --> A + e( 75 - 75) = 35.08300 eV 1 --> A + e( 76 - 76) = 35.32724 eV 1 --> A + e( 77 - 77) = 35.70949 eV 1 --> A + e( 78 - 78) = 36.51467 eV 1 --> A + e( 79 - 79) = 36.60570 eV 1 --> A + e( 80 - 80) = 36.63475 eV 1 --> A + e( 81 - 81) = 37.28239 eV 1 --> A + e( 82 - 82) = 38.51248 eV 1 --> A + e( 83 - 83) = 39.75111 eV 1 --> A + e( 84 - 84) = 39.93749 eV 1 --> A + e( 85 - 85) = 40.20647 eV 1 --> A + e( 86 - 86) = 40.92696 eV 1 --> A + e( 87 - 87) = 40.99158 eV 1 --> A + e( 88 - 88) = 41.16555 eV 1 --> A + e( 89 - 89) = 43.16444 eV 1 --> A + e( 90 - 90) = 43.91414 eV 1 --> A + e( 91 - 91) = 45.17970 eV 1 --> A + e( 92 - 92) = 45.29387 eV 1 --> A + e( 93 - 93) = 45.33577 eV 1 --> A + e( 94 - 94) = 46.36537 eV 1 --> A + e( 95 - 95) = 46.72321 eV 1 --> A + e( 96 - 96) = 46.88189 eV 1 --> A + e( 97 - 97) = 46.92674 eV 1 --> A + e( 98 - 98) = 49.14800 eV 1 --> A + e( 99 - 99) = 49.16548 eV 1 --> A + e(100 -100) = 49.79035 eV 1 --> A + e(101 -101) = 50.88485 eV 1 --> A + e(102 -102) = 52.71139 eV 1 --> A + e(103 -103) = 52.77821 eV 1 --> A + e(104 -104) = 53.28280 eV 1 --> A + e(105 -105) = 53.42584 eV 1 --> A + e(106 -106) = 53.52060 eV 1 --> A + e(107 -107) = 53.62624 eV 1 --> A + e(108 -108) = 53.75515 eV 1 --> A + e(109 -109) = 53.77545 eV 1 --> A + e(110 -110) = 53.86623 eV 1 --> A + e(111 -111) = 54.13903 eV 1 --> A + e(112 -112) = 54.44549 eV 1 --> A + e(113 -113) = 54.55747 eV 1 --> A + e(114 -114) = 55.20015 eV 1 --> A + e(115 -115) = 55.22642 eV 1 --> A + e(116 -116) = 55.43922 eV 1 --> A + e(117 -117) = 55.53152 eV 1 --> A + e(118 -118) = 55.65142 eV 1 --> A + e(119 -119) = 56.25264 eV 1 --> A + e(120 -120) = 57.48849 eV 1 --> A + e(121 -121) = 57.77732 eV 1 --> A + e(122 -122) = 57.79605 eV 1 --> A + e(123 -123) = 57.81587 eV 1 --> A + e(124 -124) = 58.07966 eV 1 --> A + e(125 -125) = 58.11508 eV 1 --> A + e(126 -126) = 58.35907 eV 1 --> A + e(127 -127) = 58.39899 eV 1 --> A + e(128 -128) = 58.42916 eV 1 --> A + e(129 -129) = 59.34393 eV 1 --> A + e(130 -130) = 60.35593 eV 1 --> A + e(131 -131) = 60.49874 eV 1 --> A + e(132 -132) = 61.28058 eV 1 --> A + e(133 -133) = 61.84719 eV 1 --> A + e(134 -134) = 63.55133 eV 1 --> A + e(135 -135) = 63.66417 eV 1 --> A + e(136 -136) = 63.71377 eV 1 --> A + e(137 -137) = 64.03151 eV 1 --> A + e(138 -138) = 65.37179 eV 1 --> A + e(139 -139) = 65.58056 eV 1 --> A + e(140 -140) = 65.84671 eV 1 --> A + e(141 -141) = 65.84914 eV 1 --> A + e(142 -142) = 66.66163 eV 1 --> A + e(143 -143) = 66.89792 eV 1 --> A + e(144 -144) = 67.20186 eV 1 --> A + e(145 -145) = 67.38837 eV 1 --> A + e(146 -146) = 67.45540 eV 1 --> A + e(147 -147) = 67.58392 eV 1 --> A + e(148 -148) = 67.88254 eV 1 --> A + e(149 -149) = 68.10353 eV 1 --> A + e(150 -150) = 68.76311 eV 1 --> A + e(151 -151) = 68.83117 eV 1 --> A + e(152 -152) = 68.89746 eV 1 --> A + e(153 -153) = 69.17572 eV 1 --> A + e(154 -154) = 69.76209 eV 1 --> A + e(155 -155) = 70.48102 eV 1 --> A + e(156 -156) = 70.81035 eV 1 --> A + e(157 -157) = 71.29331 eV 1 --> A + e(158 -158) = 71.33200 eV 1 --> A + e(159 -159) = 71.48033 eV 1 --> A + e(160 -160) = 71.58842 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.47917, 0.10417 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.67151 eV 1 --> A + e( 2 - 2) = -5.66855 eV 1 --> A + e( 3 - 3) = -5.29490 eV 1 --> A + e( 4 - 4) = -3.83511 eV 1 --> A + e( 5 - 5) = -2.78129 eV 1 --> A + e( 6 - 6) = -1.20985 eV 1 --> A + e( 7 - 7) = -0.40294 eV 1 --> A + e( 8 - 8) = -0.26453 eV 1 --> A + e( 9 - 9) = 1.92802 eV 1 --> A + e( 10 - 10) = 2.05847 eV 1 --> A + e( 11 - 11) = 2.73351 eV 1 --> A + e( 12 - 12) = 4.16439 eV 1 --> A + e( 13 - 13) = 4.27573 eV 1 --> A + e( 14 - 14) = 4.96786 eV 1 --> A + e( 15 - 15) = 5.07662 eV 1 --> A + e( 16 - 16) = 5.14188 eV 1 --> A + e( 17 - 17) = 5.60781 eV 1 --> A + e( 18 - 18) = 6.47477 eV 1 --> A + e( 19 - 19) = 6.64349 eV 1 --> A + e( 20 - 20) = 6.99555 eV 1 --> A + e( 21 - 21) = 7.03082 eV 1 --> A + e( 22 - 22) = 7.03639 eV 1 --> A + e( 23 - 23) = 7.10677 eV 1 --> A + e( 24 - 24) = 8.08144 eV 1 --> A + e( 25 - 25) = 8.73861 eV 1 --> A + e( 26 - 26) = 8.89908 eV 1 --> A + e( 27 - 27) = 9.02413 eV 1 --> A + e( 28 - 28) = 9.38842 eV 1 --> A + e( 29 - 29) = 9.41046 eV 1 --> A + e( 30 - 30) = 9.77249 eV 1 --> A + e( 31 - 31) = 10.29156 eV 1 --> A + e( 32 - 32) = 11.65449 eV 1 --> A + e( 33 - 33) = 19.06149 eV 1 --> A + e( 34 - 34) = 19.17516 eV 1 --> A + e( 35 - 35) = 20.19812 eV 1 --> A + e( 36 - 36) = 21.15981 eV 1 --> A + e( 37 - 37) = 21.27220 eV 1 --> A + e( 38 - 38) = 22.17809 eV 1 --> A + e( 39 - 39) = 22.18689 eV 1 --> A + e( 40 - 40) = 22.20735 eV 1 --> A + e( 41 - 41) = 22.54181 eV 1 --> A + e( 42 - 42) = 22.81575 eV 1 --> A + e( 43 - 43) = 23.27063 eV 1 --> A + e( 44 - 44) = 23.47267 eV 1 --> A + e( 45 - 45) = 23.66629 eV 1 --> A + e( 46 - 46) = 23.99144 eV 1 --> A + e( 47 - 47) = 24.07895 eV 1 --> A + e( 48 - 48) = 24.37670 eV 1 --> A + e( 49 - 49) = 24.40716 eV 1 --> A + e( 50 - 50) = 24.54710 eV 1 --> A + e( 51 - 51) = 25.02230 eV 1 --> A + e( 52 - 52) = 25.04376 eV 1 --> A + e( 53 - 53) = 25.12812 eV 1 --> A + e( 54 - 54) = 25.50679 eV 1 --> A + e( 55 - 55) = 25.66522 eV 1 --> A + e( 56 - 56) = 26.42086 eV 1 --> A + e( 57 - 57) = 26.69669 eV 1 --> A + e( 58 - 58) = 26.93390 eV 1 --> A + e( 59 - 59) = 26.93951 eV 1 --> A + e( 60 - 60) = 27.09168 eV 1 --> A + e( 61 - 61) = 27.54864 eV 1 --> A + e( 62 - 62) = 27.58925 eV 1 --> A + e( 63 - 63) = 27.64528 eV 1 --> A + e( 64 - 64) = 28.05255 eV 1 --> A + e( 65 - 65) = 30.33715 eV 1 --> A + e( 66 - 66) = 32.02828 eV 1 --> A + e( 67 - 67) = 32.12625 eV 1 --> A + e( 68 - 68) = 33.16909 eV 1 --> A + e( 69 - 69) = 33.64647 eV 1 --> A + e( 70 - 70) = 34.00752 eV 1 --> A + e( 71 - 71) = 34.24827 eV 1 --> A + e( 72 - 72) = 34.30134 eV 1 --> A + e( 73 - 73) = 34.54144 eV 1 --> A + e( 74 - 74) = 35.05718 eV 1 --> A + e( 75 - 75) = 35.11951 eV 1 --> A + e( 76 - 76) = 35.32919 eV 1 --> A + e( 77 - 77) = 35.63474 eV 1 --> A + e( 78 - 78) = 36.51591 eV 1 --> A + e( 79 - 79) = 36.57982 eV 1 --> A + e( 80 - 80) = 36.59172 eV 1 --> A + e( 81 - 81) = 37.23181 eV 1 --> A + e( 82 - 82) = 38.45991 eV 1 --> A + e( 83 - 83) = 39.71189 eV 1 --> A + e( 84 - 84) = 39.87284 eV 1 --> A + e( 85 - 85) = 40.41839 eV 1 --> A + e( 86 - 86) = 41.05744 eV 1 --> A + e( 87 - 87) = 41.07006 eV 1 --> A + e( 88 - 88) = 41.22777 eV 1 --> A + e( 89 - 89) = 43.12158 eV 1 --> A + e( 90 - 90) = 43.75548 eV 1 --> A + e( 91 - 91) = 45.14895 eV 1 --> A + e( 92 - 92) = 45.26276 eV 1 --> A + e( 93 - 93) = 45.45267 eV 1 --> A + e( 94 - 94) = 46.43365 eV 1 --> A + e( 95 - 95) = 46.76006 eV 1 --> A + e( 96 - 96) = 46.81431 eV 1 --> A + e( 97 - 97) = 46.91861 eV 1 --> A + e( 98 - 98) = 49.21444 eV 1 --> A + e( 99 - 99) = 49.26085 eV 1 --> A + e(100 -100) = 49.79111 eV 1 --> A + e(101 -101) = 50.69729 eV 1 --> A + e(102 -102) = 52.70675 eV 1 --> A + e(103 -103) = 52.78535 eV 1 --> A + e(104 -104) = 53.12269 eV 1 --> A + e(105 -105) = 53.47244 eV 1 --> A + e(106 -106) = 53.55519 eV 1 --> A + e(107 -107) = 53.56980 eV 1 --> A + e(108 -108) = 53.70785 eV 1 --> A + e(109 -109) = 53.81176 eV 1 --> A + e(110 -110) = 53.85872 eV 1 --> A + e(111 -111) = 54.14571 eV 1 --> A + e(112 -112) = 54.44331 eV 1 --> A + e(113 -113) = 54.57042 eV 1 --> A + e(114 -114) = 55.28370 eV 1 --> A + e(115 -115) = 55.29338 eV 1 --> A + e(116 -116) = 55.30139 eV 1 --> A + e(117 -117) = 55.45387 eV 1 --> A + e(118 -118) = 55.60065 eV 1 --> A + e(119 -119) = 56.26607 eV 1 --> A + e(120 -120) = 57.65692 eV 1 --> A + e(121 -121) = 57.76152 eV 1 --> A + e(122 -122) = 57.78364 eV 1 --> A + e(123 -123) = 57.91315 eV 1 --> A + e(124 -124) = 58.00919 eV 1 --> A + e(125 -125) = 58.09950 eV 1 --> A + e(126 -126) = 58.39563 eV 1 --> A + e(127 -127) = 58.43455 eV 1 --> A + e(128 -128) = 58.46117 eV 1 --> A + e(129 -129) = 59.23289 eV 1 --> A + e(130 -130) = 60.40503 eV 1 --> A + e(131 -131) = 60.50649 eV 1 --> A + e(132 -132) = 61.67689 eV 1 --> A + e(133 -133) = 61.83316 eV 1 --> A + e(134 -134) = 63.40666 eV 1 --> A + e(135 -135) = 63.48616 eV 1 --> A + e(136 -136) = 63.86444 eV 1 --> A + e(137 -137) = 63.97945 eV 1 --> A + e(138 -138) = 65.09805 eV 1 --> A + e(139 -139) = 65.49762 eV 1 --> A + e(140 -140) = 65.64713 eV 1 --> A + e(141 -141) = 65.69168 eV 1 --> A + e(142 -142) = 66.75160 eV 1 --> A + e(143 -143) = 67.05041 eV 1 --> A + e(144 -144) = 67.28824 eV 1 --> A + e(145 -145) = 67.43787 eV 1 --> A + e(146 -146) = 67.49691 eV 1 --> A + e(147 -147) = 67.56044 eV 1 --> A + e(148 -148) = 68.00273 eV 1 --> A + e(149 -149) = 68.16952 eV 1 --> A + e(150 -150) = 68.59849 eV 1 --> A + e(151 -151) = 68.71705 eV 1 --> A + e(152 -152) = 68.97307 eV 1 --> A + e(153 -153) = 69.18292 eV 1 --> A + e(154 -154) = 70.05146 eV 1 --> A + e(155 -155) = 70.62361 eV 1 --> A + e(156 -156) = 70.84141 eV 1 --> A + e(157 -157) = 71.21604 eV 1 --> A + e(158 -158) = 71.35095 eV 1 --> A + e(159 -159) = 71.43759 eV 1 --> A + e(160 -160) = 71.63608 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 0.48333, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.65192 eV 1 --> A + e( 2 - 2) = -5.64868 eV 1 --> A + e( 3 - 3) = -5.34973 eV 1 --> A + e( 4 - 4) = -3.74515 eV 1 --> A + e( 5 - 5) = -2.90144 eV 1 --> A + e( 6 - 6) = -1.25285 eV 1 --> A + e( 7 - 7) = -0.31840 eV 1 --> A + e( 8 - 8) = -0.22662 eV 1 --> A + e( 9 - 9) = 1.91618 eV 1 --> A + e( 10 - 10) = 2.00273 eV 1 --> A + e( 11 - 11) = 2.77654 eV 1 --> A + e( 12 - 12) = 4.26408 eV 1 --> A + e( 13 - 13) = 4.27728 eV 1 --> A + e( 14 - 14) = 4.98615 eV 1 --> A + e( 15 - 15) = 5.05767 eV 1 --> A + e( 16 - 16) = 5.06043 eV 1 --> A + e( 17 - 17) = 5.66228 eV 1 --> A + e( 18 - 18) = 6.35771 eV 1 --> A + e( 19 - 19) = 6.72363 eV 1 --> A + e( 20 - 20) = 6.97510 eV 1 --> A + e( 21 - 21) = 6.98079 eV 1 --> A + e( 22 - 22) = 7.02638 eV 1 --> A + e( 23 - 23) = 7.03907 eV 1 --> A + e( 24 - 24) = 8.01805 eV 1 --> A + e( 25 - 25) = 8.83778 eV 1 --> A + e( 26 - 26) = 8.94907 eV 1 --> A + e( 27 - 27) = 9.13152 eV 1 --> A + e( 28 - 28) = 9.37637 eV 1 --> A + e( 29 - 29) = 9.42039 eV 1 --> A + e( 30 - 30) = 9.76997 eV 1 --> A + e( 31 - 31) = 10.18901 eV 1 --> A + e( 32 - 32) = 11.66719 eV 1 --> A + e( 33 - 33) = 19.01443 eV 1 --> A + e( 34 - 34) = 19.10618 eV 1 --> A + e( 35 - 35) = 20.17407 eV 1 --> A + e( 36 - 36) = 21.30103 eV 1 --> A + e( 37 - 37) = 21.35888 eV 1 --> A + e( 38 - 38) = 22.14580 eV 1 --> A + e( 39 - 39) = 22.15082 eV 1 --> A + e( 40 - 40) = 22.30320 eV 1 --> A + e( 41 - 41) = 22.55554 eV 1 --> A + e( 42 - 42) = 22.81403 eV 1 --> A + e( 43 - 43) = 23.18620 eV 1 --> A + e( 44 - 44) = 23.45486 eV 1 --> A + e( 45 - 45) = 23.70090 eV 1 --> A + e( 46 - 46) = 23.98594 eV 1 --> A + e( 47 - 47) = 24.10733 eV 1 --> A + e( 48 - 48) = 24.41757 eV 1 --> A + e( 49 - 49) = 24.42701 eV 1 --> A + e( 50 - 50) = 24.55737 eV 1 --> A + e( 51 - 51) = 24.93596 eV 1 --> A + e( 52 - 52) = 24.94340 eV 1 --> A + e( 53 - 53) = 25.19546 eV 1 --> A + e( 54 - 54) = 25.49818 eV 1 --> A + e( 55 - 55) = 25.67448 eV 1 --> A + e( 56 - 56) = 26.50256 eV 1 --> A + e( 57 - 57) = 26.77275 eV 1 --> A + e( 58 - 58) = 26.90045 eV 1 --> A + e( 59 - 59) = 26.98588 eV 1 --> A + e( 60 - 60) = 27.06002 eV 1 --> A + e( 61 - 61) = 27.42313 eV 1 --> A + e( 62 - 62) = 27.53800 eV 1 --> A + e( 63 - 63) = 27.60812 eV 1 --> A + e( 64 - 64) = 28.08228 eV 1 --> A + e( 65 - 65) = 30.29339 eV 1 --> A + e( 66 - 66) = 32.09566 eV 1 --> A + e( 67 - 67) = 32.15676 eV 1 --> A + e( 68 - 68) = 33.27619 eV 1 --> A + e( 69 - 69) = 33.62156 eV 1 --> A + e( 70 - 70) = 34.01399 eV 1 --> A + e( 71 - 71) = 34.19184 eV 1 --> A + e( 72 - 72) = 34.20661 eV 1 --> A + e( 73 - 73) = 34.52810 eV 1 --> A + e( 74 - 74) = 35.09267 eV 1 --> A + e( 75 - 75) = 35.15593 eV 1 --> A + e( 76 - 76) = 35.32770 eV 1 --> A + e( 77 - 77) = 35.55837 eV 1 --> A + e( 78 - 78) = 36.51244 eV 1 --> A + e( 79 - 79) = 36.54556 eV 1 --> A + e( 80 - 80) = 36.55401 eV 1 --> A + e( 81 - 81) = 37.19540 eV 1 --> A + e( 82 - 82) = 38.41944 eV 1 --> A + e( 83 - 83) = 39.67332 eV 1 --> A + e( 84 - 84) = 39.80759 eV 1 --> A + e( 85 - 85) = 40.62103 eV 1 --> A + e( 86 - 86) = 41.13953 eV 1 --> A + e( 87 - 87) = 41.17505 eV 1 --> A + e( 88 - 88) = 41.28639 eV 1 --> A + e( 89 - 89) = 43.09822 eV 1 --> A + e( 90 - 90) = 43.61183 eV 1 --> A + e( 91 - 91) = 45.12574 eV 1 --> A + e( 92 - 92) = 45.20175 eV 1 --> A + e( 93 - 93) = 45.61425 eV 1 --> A + e( 94 - 94) = 46.49879 eV 1 --> A + e( 95 - 95) = 46.70485 eV 1 --> A + e( 96 - 96) = 46.77814 eV 1 --> A + e( 97 - 97) = 46.94644 eV 1 --> A + e( 98 - 98) = 49.29986 eV 1 --> A + e( 99 - 99) = 49.34184 eV 1 --> A + e(100 -100) = 49.77277 eV 1 --> A + e(101 -101) = 50.51006 eV 1 --> A + e(102 -102) = 52.63834 eV 1 --> A + e(103 -103) = 52.86839 eV 1 --> A + e(104 -104) = 52.97852 eV 1 --> A + e(105 -105) = 53.34946 eV 1 --> A + e(106 -106) = 53.42817 eV 1 --> A + e(107 -107) = 53.71974 eV 1 --> A + e(108 -108) = 53.78004 eV 1 --> A + e(109 -109) = 53.84698 eV 1 --> A + e(110 -110) = 53.84833 eV 1 --> A + e(111 -111) = 54.15697 eV 1 --> A + e(112 -112) = 54.44065 eV 1 --> A + e(113 -113) = 54.58660 eV 1 --> A + e(114 -114) = 55.15122 eV 1 --> A + e(115 -115) = 55.36183 eV 1 --> A + e(116 -116) = 55.37317 eV 1 --> A + e(117 -117) = 55.40075 eV 1 --> A + e(118 -118) = 55.54975 eV 1 --> A + e(119 -119) = 56.27574 eV 1 --> A + e(120 -120) = 57.68255 eV 1 --> A + e(121 -121) = 57.72816 eV 1 --> A + e(122 -122) = 57.91131 eV 1 --> A + e(123 -123) = 57.92290 eV 1 --> A + e(124 -124) = 58.00219 eV 1 --> A + e(125 -125) = 58.12384 eV 1 --> A + e(126 -126) = 58.43200 eV 1 --> A + e(127 -127) = 58.47073 eV 1 --> A + e(128 -128) = 58.49102 eV 1 --> A + e(129 -129) = 59.11625 eV 1 --> A + e(130 -130) = 60.43732 eV 1 --> A + e(131 -131) = 60.50404 eV 1 --> A + e(132 -132) = 61.83801 eV 1 --> A + e(133 -133) = 62.07209 eV 1 --> A + e(134 -134) = 63.27727 eV 1 --> A + e(135 -135) = 63.32917 eV 1 --> A + e(136 -136) = 63.94356 eV 1 --> A + e(137 -137) = 64.01803 eV 1 --> A + e(138 -138) = 64.81456 eV 1 --> A + e(139 -139) = 65.41803 eV 1 --> A + e(140 -140) = 65.44777 eV 1 --> A + e(141 -141) = 65.54629 eV 1 --> A + e(142 -142) = 66.83373 eV 1 --> A + e(143 -143) = 67.19430 eV 1 --> A + e(144 -144) = 67.37228 eV 1 --> A + e(145 -145) = 67.49394 eV 1 --> A + e(146 -146) = 67.53995 eV 1 --> A + e(147 -147) = 67.54375 eV 1 --> A + e(148 -148) = 68.11225 eV 1 --> A + e(149 -149) = 68.23060 eV 1 --> A + e(150 -150) = 68.43341 eV 1 --> A + e(151 -151) = 68.61024 eV 1 --> A + e(152 -152) = 69.02814 eV 1 --> A + e(153 -153) = 69.16577 eV 1 --> A + e(154 -154) = 70.36577 eV 1 --> A + e(155 -155) = 70.75466 eV 1 --> A + e(156 -156) = 70.86233 eV 1 --> A + e(157 -157) = 71.10989 eV 1 --> A + e(158 -158) = 71.23331 eV 1 --> A + e(159 -159) = 71.57304 eV 1 --> A + e(160 -160) = 71.66424 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.48750, 0.11250 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.63054 eV 1 --> A + e( 2 - 2) = -5.62702 eV 1 --> A + e( 3 - 3) = -5.40284 eV 1 --> A + e( 4 - 4) = -3.65356 eV 1 --> A + e( 5 - 5) = -3.02030 eV 1 --> A + e( 6 - 6) = -1.29470 eV 1 --> A + e( 7 - 7) = -0.24469 eV 1 --> A + e( 8 - 8) = -0.19165 eV 1 --> A + e( 9 - 9) = 1.90902 eV 1 --> A + e( 10 - 10) = 1.95936 eV 1 --> A + e( 11 - 11) = 2.81652 eV 1 --> A + e( 12 - 12) = 4.25832 eV 1 --> A + e( 13 - 13) = 4.38795 eV 1 --> A + e( 14 - 14) = 4.97574 eV 1 --> A + e( 15 - 15) = 4.99679 eV 1 --> A + e( 16 - 16) = 5.03817 eV 1 --> A + e( 17 - 17) = 5.72275 eV 1 --> A + e( 18 - 18) = 6.24504 eV 1 --> A + e( 19 - 19) = 6.80444 eV 1 --> A + e( 20 - 20) = 6.92453 eV 1 --> A + e( 21 - 21) = 6.95422 eV 1 --> A + e( 22 - 22) = 6.96132 eV 1 --> A + e( 23 - 23) = 7.04196 eV 1 --> A + e( 24 - 24) = 7.95912 eV 1 --> A + e( 25 - 25) = 8.93736 eV 1 --> A + e( 26 - 26) = 8.99304 eV 1 --> A + e( 27 - 27) = 9.23064 eV 1 --> A + e( 28 - 28) = 9.34191 eV 1 --> A + e( 29 - 29) = 9.44438 eV 1 --> A + e( 30 - 30) = 9.76928 eV 1 --> A + e( 31 - 31) = 10.08781 eV 1 --> A + e( 32 - 32) = 11.67218 eV 1 --> A + e( 33 - 33) = 18.97429 eV 1 --> A + e( 34 - 34) = 19.04342 eV 1 --> A + e( 35 - 35) = 20.15963 eV 1 --> A + e( 36 - 36) = 21.43489 eV 1 --> A + e( 37 - 37) = 21.44367 eV 1 --> A + e( 38 - 38) = 22.08101 eV 1 --> A + e( 39 - 39) = 22.12112 eV 1 --> A + e( 40 - 40) = 22.41766 eV 1 --> A + e( 41 - 41) = 22.57148 eV 1 --> A + e( 42 - 42) = 22.81714 eV 1 --> A + e( 43 - 43) = 23.10097 eV 1 --> A + e( 44 - 44) = 23.44659 eV 1 --> A + e( 45 - 45) = 23.73259 eV 1 --> A + e( 46 - 46) = 23.90346 eV 1 --> A + e( 47 - 47) = 24.22172 eV 1 --> A + e( 48 - 48) = 24.44487 eV 1 --> A + e( 49 - 49) = 24.45715 eV 1 --> A + e( 50 - 50) = 24.56797 eV 1 --> A + e( 51 - 51) = 24.84637 eV 1 --> A + e( 52 - 52) = 24.84996 eV 1 --> A + e( 53 - 53) = 25.26621 eV 1 --> A + e( 54 - 54) = 25.49335 eV 1 --> A + e( 55 - 55) = 25.67389 eV 1 --> A + e( 56 - 56) = 26.58596 eV 1 --> A + e( 57 - 57) = 26.84817 eV 1 --> A + e( 58 - 58) = 26.86768 eV 1 --> A + e( 59 - 59) = 27.02253 eV 1 --> A + e( 60 - 60) = 27.03011 eV 1 --> A + e( 61 - 61) = 27.29515 eV 1 --> A + e( 62 - 62) = 27.42770 eV 1 --> A + e( 63 - 63) = 27.62507 eV 1 --> A + e( 64 - 64) = 28.10273 eV 1 --> A + e( 65 - 65) = 30.26267 eV 1 --> A + e( 66 - 66) = 32.15675 eV 1 --> A + e( 67 - 67) = 32.19148 eV 1 --> A + e( 68 - 68) = 33.38427 eV 1 --> A + e( 69 - 69) = 33.60054 eV 1 --> A + e( 70 - 70) = 34.02169 eV 1 --> A + e( 71 - 71) = 34.07547 eV 1 --> A + e( 72 - 72) = 34.16515 eV 1 --> A + e( 73 - 73) = 34.51639 eV 1 --> A + e( 74 - 74) = 35.13041 eV 1 --> A + e( 75 - 75) = 35.19169 eV 1 --> A + e( 76 - 76) = 35.32290 eV 1 --> A + e( 77 - 77) = 35.48283 eV 1 --> A + e( 78 - 78) = 36.49787 eV 1 --> A + e( 79 - 79) = 36.50641 eV 1 --> A + e( 80 - 80) = 36.52819 eV 1 --> A + e( 81 - 81) = 37.17139 eV 1 --> A + e( 82 - 82) = 38.39035 eV 1 --> A + e( 83 - 83) = 39.63885 eV 1 --> A + e( 84 - 84) = 39.74292 eV 1 --> A + e( 85 - 85) = 40.80921 eV 1 --> A + e( 86 - 86) = 41.19526 eV 1 --> A + e( 87 - 87) = 41.27676 eV 1 --> A + e( 88 - 88) = 41.34150 eV 1 --> A + e( 89 - 89) = 43.09842 eV 1 --> A + e( 90 - 90) = 43.48828 eV 1 --> A + e( 91 - 91) = 45.11073 eV 1 --> A + e( 92 - 92) = 45.15437 eV 1 --> A + e( 93 - 93) = 45.77819 eV 1 --> A + e( 94 - 94) = 46.56040 eV 1 --> A + e( 95 - 95) = 46.59843 eV 1 --> A + e( 96 - 96) = 46.77943 eV 1 --> A + e( 97 - 97) = 46.96560 eV 1 --> A + e( 98 - 98) = 49.40236 eV 1 --> A + e( 99 - 99) = 49.40479 eV 1 --> A + e(100 -100) = 49.73205 eV 1 --> A + e(101 -101) = 50.32431 eV 1 --> A + e(102 -102) = 52.57380 eV 1 --> A + e(103 -103) = 52.85558 eV 1 --> A + e(104 -104) = 52.95823 eV 1 --> A + e(105 -105) = 53.14879 eV 1 --> A + e(106 -106) = 53.38578 eV 1 --> A + e(107 -107) = 53.83494 eV 1 --> A + e(108 -108) = 53.84305 eV 1 --> A + e(109 -109) = 53.87228 eV 1 --> A + e(110 -110) = 53.88062 eV 1 --> A + e(111 -111) = 54.17211 eV 1 --> A + e(112 -112) = 54.43358 eV 1 --> A + e(113 -113) = 54.61126 eV 1 --> A + e(114 -114) = 55.01833 eV 1 --> A + e(115 -115) = 55.36560 eV 1 --> A + e(116 -116) = 55.43350 eV 1 --> A + e(117 -117) = 55.44048 eV 1 --> A + e(118 -118) = 55.49645 eV 1 --> A + e(119 -119) = 56.27687 eV 1 --> A + e(120 -120) = 57.65982 eV 1 --> A + e(121 -121) = 57.69654 eV 1 --> A + e(122 -122) = 57.82471 eV 1 --> A + e(123 -123) = 58.08291 eV 1 --> A + e(124 -124) = 58.09622 eV 1 --> A + e(125 -125) = 58.15147 eV 1 --> A + e(126 -126) = 58.46767 eV 1 --> A + e(127 -127) = 58.50476 eV 1 --> A + e(128 -128) = 58.51982 eV 1 --> A + e(129 -129) = 58.99431 eV 1 --> A + e(130 -130) = 60.45288 eV 1 --> A + e(131 -131) = 60.49039 eV 1 --> A + e(132 -132) = 61.86376 eV 1 --> A + e(133 -133) = 62.46528 eV 1 --> A + e(134 -134) = 63.16540 eV 1 --> A + e(135 -135) = 63.19615 eV 1 --> A + e(136 -136) = 63.92470 eV 1 --> A + e(137 -137) = 64.17491 eV 1 --> A + e(138 -138) = 64.52399 eV 1 --> A + e(139 -139) = 65.24889 eV 1 --> A + e(140 -140) = 65.34175 eV 1 --> A + e(141 -141) = 65.41631 eV 1 --> A + e(142 -142) = 66.90918 eV 1 --> A + e(143 -143) = 67.32275 eV 1 --> A + e(144 -144) = 67.45697 eV 1 --> A + e(145 -145) = 67.53319 eV 1 --> A + e(146 -146) = 67.55611 eV 1 --> A + e(147 -147) = 67.58404 eV 1 --> A + e(148 -148) = 68.21334 eV 1 --> A + e(149 -149) = 68.26868 eV 1 --> A + e(150 -150) = 68.28591 eV 1 --> A + e(151 -151) = 68.51418 eV 1 --> A + e(152 -152) = 69.06128 eV 1 --> A + e(153 -153) = 69.14159 eV 1 --> A + e(154 -154) = 70.65019 eV 1 --> A + e(155 -155) = 70.87292 eV 1 --> A + e(156 -156) = 70.90621 eV 1 --> A + e(157 -157) = 71.01398 eV 1 --> A + e(158 -158) = 71.12884 eV 1 --> A + e(159 -159) = 71.67502 eV 1 --> A + e(160 -160) = 71.69550 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 0.49167, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.60723 eV 1 --> A + e( 2 - 2) = -5.60364 eV 1 --> A + e( 3 - 3) = -5.45400 eV 1 --> A + e( 4 - 4) = -3.56052 eV 1 --> A + e( 5 - 5) = -3.13824 eV 1 --> A + e( 6 - 6) = -1.33534 eV 1 --> A + e( 7 - 7) = -0.18363 eV 1 --> A + e( 8 - 8) = -0.15953 eV 1 --> A + e( 9 - 9) = 1.90682 eV 1 --> A + e( 10 - 10) = 1.92962 eV 1 --> A + e( 11 - 11) = 2.85287 eV 1 --> A + e( 12 - 12) = 4.25878 eV 1 --> A + e( 13 - 13) = 4.49556 eV 1 --> A + e( 14 - 14) = 4.88787 eV 1 --> A + e( 15 - 15) = 4.99873 eV 1 --> A + e( 16 - 16) = 5.01727 eV 1 --> A + e( 17 - 17) = 5.78864 eV 1 --> A + e( 18 - 18) = 6.13780 eV 1 --> A + e( 19 - 19) = 6.87860 eV 1 --> A + e( 20 - 20) = 6.88599 eV 1 --> A + e( 21 - 21) = 6.89242 eV 1 --> A + e( 22 - 22) = 6.93667 eV 1 --> A + e( 23 - 23) = 7.04469 eV 1 --> A + e( 24 - 24) = 7.90568 eV 1 --> A + e( 25 - 25) = 9.03034 eV 1 --> A + e( 26 - 26) = 9.03691 eV 1 --> A + e( 27 - 27) = 9.30702 eV 1 --> A + e( 28 - 28) = 9.31805 eV 1 --> A + e( 29 - 29) = 9.45674 eV 1 --> A + e( 30 - 30) = 9.77537 eV 1 --> A + e( 31 - 31) = 9.99076 eV 1 --> A + e( 32 - 32) = 11.67039 eV 1 --> A + e( 33 - 33) = 18.94162 eV 1 --> A + e( 34 - 34) = 18.98735 eV 1 --> A + e( 35 - 35) = 20.15492 eV 1 --> A + e( 36 - 36) = 21.49879 eV 1 --> A + e( 37 - 37) = 21.58721 eV 1 --> A + e( 38 - 38) = 22.01357 eV 1 --> A + e( 39 - 39) = 22.09919 eV 1 --> A + e( 40 - 40) = 22.51545 eV 1 --> A + e( 41 - 41) = 22.58860 eV 1 --> A + e( 42 - 42) = 22.82269 eV 1 --> A + e( 43 - 43) = 23.01465 eV 1 --> A + e( 44 - 44) = 23.44995 eV 1 --> A + e( 45 - 45) = 23.75983 eV 1 --> A + e( 46 - 46) = 23.84136 eV 1 --> A + e( 47 - 47) = 24.33143 eV 1 --> A + e( 48 - 48) = 24.46061 eV 1 --> A + e( 49 - 49) = 24.49506 eV 1 --> A + e( 50 - 50) = 24.58048 eV 1 --> A + e( 51 - 51) = 24.75285 eV 1 --> A + e( 52 - 52) = 24.76549 eV 1 --> A + e( 53 - 53) = 25.34034 eV 1 --> A + e( 54 - 54) = 25.49146 eV 1 --> A + e( 55 - 55) = 25.66313 eV 1 --> A + e( 56 - 56) = 26.66939 eV 1 --> A + e( 57 - 57) = 26.83691 eV 1 --> A + e( 58 - 58) = 26.92253 eV 1 --> A + e( 59 - 59) = 27.00215 eV 1 --> A + e( 60 - 60) = 27.04919 eV 1 --> A + e( 61 - 61) = 27.16268 eV 1 --> A + e( 62 - 62) = 27.31118 eV 1 --> A + e( 63 - 63) = 27.63932 eV 1 --> A + e( 64 - 64) = 28.11297 eV 1 --> A + e( 65 - 65) = 30.24579 eV 1 --> A + e( 66 - 66) = 32.21350 eV 1 --> A + e( 67 - 67) = 32.22847 eV 1 --> A + e( 68 - 68) = 33.48959 eV 1 --> A + e( 69 - 69) = 33.58452 eV 1 --> A + e( 70 - 70) = 33.95353 eV 1 --> A + e( 71 - 71) = 34.02868 eV 1 --> A + e( 72 - 72) = 34.12466 eV 1 --> A + e( 73 - 73) = 34.50718 eV 1 --> A + e( 74 - 74) = 35.17017 eV 1 --> A + e( 75 - 75) = 35.22612 eV 1 --> A + e( 76 - 76) = 35.31610 eV 1 --> A + e( 77 - 77) = 35.40666 eV 1 --> A + e( 78 - 78) = 36.44987 eV 1 --> A + e( 79 - 79) = 36.49440 eV 1 --> A + e( 80 - 80) = 36.50427 eV 1 --> A + e( 81 - 81) = 37.16073 eV 1 --> A + e( 82 - 82) = 38.37181 eV 1 --> A + e( 83 - 83) = 39.60646 eV 1 --> A + e( 84 - 84) = 39.67777 eV 1 --> A + e( 85 - 85) = 40.97681 eV 1 --> A + e( 86 - 86) = 41.23311 eV 1 --> A + e( 87 - 87) = 41.36255 eV 1 --> A + e( 88 - 88) = 41.39111 eV 1 --> A + e( 89 - 89) = 43.12769 eV 1 --> A + e( 90 - 90) = 43.39044 eV 1 --> A + e( 91 - 91) = 45.10387 eV 1 --> A + e( 92 - 92) = 45.12362 eV 1 --> A + e( 93 - 93) = 45.94370 eV 1 --> A + e( 94 - 94) = 46.49588 eV 1 --> A + e( 95 - 95) = 46.61702 eV 1 --> A + e( 96 - 96) = 46.76699 eV 1 --> A + e( 97 - 97) = 46.97581 eV 1 --> A + e( 98 - 98) = 49.44558 eV 1 --> A + e( 99 - 99) = 49.51942 eV 1 --> A + e(100 -100) = 49.66671 eV 1 --> A + e(101 -101) = 50.14099 eV 1 --> A + e(102 -102) = 52.51374 eV 1 --> A + e(103 -103) = 52.75833 eV 1 --> A + e(104 -104) = 52.96171 eV 1 --> A + e(105 -105) = 53.05712 eV 1 --> A + e(106 -106) = 53.34317 eV 1 --> A + e(107 -107) = 53.81854 eV 1 --> A + e(108 -108) = 53.89579 eV 1 --> A + e(109 -109) = 53.91276 eV 1 --> A + e(110 -110) = 54.02303 eV 1 --> A + e(111 -111) = 54.19050 eV 1 --> A + e(112 -112) = 54.41311 eV 1 --> A + e(113 -113) = 54.64704 eV 1 --> A + e(114 -114) = 54.90350 eV 1 --> A + e(115 -115) = 55.34397 eV 1 --> A + e(116 -116) = 55.44116 eV 1 --> A + e(117 -117) = 55.49796 eV 1 --> A + e(118 -118) = 55.50135 eV 1 --> A + e(119 -119) = 56.27257 eV 1 --> A + e(120 -120) = 57.63239 eV 1 --> A + e(121 -121) = 57.66719 eV 1 --> A + e(122 -122) = 57.74572 eV 1 --> A + e(123 -123) = 58.15349 eV 1 --> A + e(124 -124) = 58.18475 eV 1 --> A + e(125 -125) = 58.25870 eV 1 --> A + e(126 -126) = 58.50171 eV 1 --> A + e(127 -127) = 58.53771 eV 1 --> A + e(128 -128) = 58.54878 eV 1 --> A + e(129 -129) = 58.86789 eV 1 --> A + e(130 -130) = 60.44875 eV 1 --> A + e(131 -131) = 60.46586 eV 1 --> A + e(132 -132) = 61.91272 eV 1 --> A + e(133 -133) = 62.85524 eV 1 --> A + e(134 -134) = 63.07324 eV 1 --> A + e(135 -135) = 63.08731 eV 1 --> A + e(136 -136) = 63.92339 eV 1 --> A + e(137 -137) = 64.22680 eV 1 --> A + e(138 -138) = 64.33354 eV 1 --> A + e(139 -139) = 65.05122 eV 1 --> A + e(140 -140) = 65.26951 eV 1 --> A + e(141 -141) = 65.30299 eV 1 --> A + e(142 -142) = 66.97761 eV 1 --> A + e(143 -143) = 67.42838 eV 1 --> A + e(144 -144) = 67.52648 eV 1 --> A + e(145 -145) = 67.54153 eV 1 --> A + e(146 -146) = 67.62582 eV 1 --> A + e(147 -147) = 67.62861 eV 1 --> A + e(148 -148) = 68.10428 eV 1 --> A + e(149 -149) = 68.30414 eV 1 --> A + e(150 -150) = 68.33191 eV 1 --> A + e(151 -151) = 68.44000 eV 1 --> A + e(152 -152) = 69.07278 eV 1 --> A + e(153 -153) = 69.11312 eV 1 --> A + e(154 -154) = 70.80614 eV 1 --> A + e(155 -155) = 70.87349 eV 1 --> A + e(156 -156) = 70.92892 eV 1 --> A + e(157 -157) = 71.03765 eV 1 --> A + e(158 -158) = 71.16717 eV 1 --> A + e(159 -159) = 71.67027 eV 1 --> A + e(160 -160) = 71.69599 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.49583, 0.12083 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -5.58211 eV 1 --> A + e( 2 - 2) = -5.57825 eV 1 --> A + e( 3 - 3) = -5.50342 eV 1 --> A + e( 4 - 4) = -3.46606 eV 1 --> A + e( 5 - 5) = -3.25498 eV 1 --> A + e( 6 - 6) = -1.37473 eV 1 --> A + e( 7 - 7) = -0.13680 eV 1 --> A + e( 8 - 8) = -0.13068 eV 1 --> A + e( 9 - 9) = 1.90935 eV 1 --> A + e( 10 - 10) = 1.91512 eV 1 --> A + e( 11 - 11) = 2.88505 eV 1 --> A + e( 12 - 12) = 4.26574 eV 1 --> A + e( 13 - 13) = 4.59967 eV 1 --> A + e( 14 - 14) = 4.79588 eV 1 --> A + e( 15 - 15) = 4.99042 eV 1 --> A + e( 16 - 16) = 4.99521 eV 1 --> A + e( 17 - 17) = 5.86076 eV 1 --> A + e( 18 - 18) = 6.03561 eV 1 --> A + e( 19 - 19) = 6.83769 eV 1 --> A + e( 20 - 20) = 6.84131 eV 1 --> A + e( 21 - 21) = 6.90622 eV 1 --> A + e( 22 - 22) = 6.96823 eV 1 --> A + e( 23 - 23) = 7.04780 eV 1 --> A + e( 24 - 24) = 7.85838 eV 1 --> A + e( 25 - 25) = 9.06036 eV 1 --> A + e( 26 - 26) = 9.13648 eV 1 --> A + e( 27 - 27) = 9.27098 eV 1 --> A + e( 28 - 28) = 9.38647 eV 1 --> A + e( 29 - 29) = 9.45414 eV 1 --> A + e( 30 - 30) = 9.79325 eV 1 --> A + e( 31 - 31) = 9.90303 eV 1 --> A + e( 32 - 32) = 11.66143 eV 1 --> A + e( 33 - 33) = 18.91540 eV 1 --> A + e( 34 - 34) = 18.93830 eV 1 --> A + e( 35 - 35) = 20.15998 eV 1 --> A + e( 36 - 36) = 21.54860 eV 1 --> A + e( 37 - 37) = 21.73125 eV 1 --> A + e( 38 - 38) = 21.94448 eV 1 --> A + e( 39 - 39) = 22.08466 eV 1 --> A + e( 40 - 40) = 22.58812 eV 1 --> A + e( 41 - 41) = 22.60704 eV 1 --> A + e( 42 - 42) = 22.83011 eV 1 --> A + e( 43 - 43) = 22.92703 eV 1 --> A + e( 44 - 44) = 23.46566 eV 1 --> A + e( 45 - 45) = 23.78297 eV 1 --> A + e( 46 - 46) = 23.80485 eV 1 --> A + e( 47 - 47) = 24.42996 eV 1 --> A + e( 48 - 48) = 24.47251 eV 1 --> A + e( 49 - 49) = 24.53748 eV 1 --> A + e( 50 - 50) = 24.59457 eV 1 --> A + e( 51 - 51) = 24.66856 eV 1 --> A + e( 52 - 52) = 24.68316 eV 1 --> A + e( 53 - 53) = 25.41739 eV 1 --> A + e( 54 - 54) = 25.49284 eV 1 --> A + e( 55 - 55) = 25.64191 eV 1 --> A + e( 56 - 56) = 26.74669 eV 1 --> A + e( 57 - 57) = 26.80781 eV 1 --> A + e( 58 - 58) = 26.97549 eV 1 --> A + e( 59 - 59) = 26.99543 eV 1 --> A + e( 60 - 60) = 27.03459 eV 1 --> A + e( 61 - 61) = 27.06484 eV 1 --> A + e( 62 - 62) = 27.19032 eV 1 --> A + e( 63 - 63) = 27.64993 eV 1 --> A + e( 64 - 64) = 28.11265 eV 1 --> A + e( 65 - 65) = 30.24313 eV 1 --> A + e( 66 - 66) = 32.26350 eV 1 --> A + e( 67 - 67) = 32.26676 eV 1 --> A + e( 68 - 68) = 33.57438 eV 1 --> A + e( 69 - 69) = 33.59250 eV 1 --> A + e( 70 - 70) = 33.82507 eV 1 --> A + e( 71 - 71) = 34.03673 eV 1 --> A + e( 72 - 72) = 34.08530 eV 1 --> A + e( 73 - 73) = 34.49930 eV 1 --> A + e( 74 - 74) = 35.21146 eV 1 --> A + e( 75 - 75) = 35.26028 eV 1 --> A + e( 76 - 76) = 35.30592 eV 1 --> A + e( 77 - 77) = 35.33067 eV 1 --> A + e( 78 - 78) = 36.40272 eV 1 --> A + e( 79 - 79) = 36.47857 eV 1 --> A + e( 80 - 80) = 36.48104 eV 1 --> A + e( 81 - 81) = 37.16147 eV 1 --> A + e( 82 - 82) = 38.36299 eV 1 --> A + e( 83 - 83) = 39.57588 eV 1 --> A + e( 84 - 84) = 39.61224 eV 1 --> A + e( 85 - 85) = 41.11948 eV 1 --> A + e( 86 - 86) = 41.24688 eV 1 --> A + e( 87 - 87) = 41.42851 eV 1 --> A + e( 88 - 88) = 41.43543 eV 1 --> A + e( 89 - 89) = 43.19140 eV 1 --> A + e( 90 - 90) = 43.32387 eV 1 --> A + e( 91 - 91) = 45.10523 eV 1 --> A + e( 92 - 92) = 45.11033 eV 1 --> A + e( 93 - 93) = 46.10749 eV 1 --> A + e( 94 - 94) = 46.40040 eV 1 --> A + e( 95 - 95) = 46.66751 eV 1 --> A + e( 96 - 96) = 46.74313 eV 1 --> A + e( 97 - 97) = 46.97683 eV 1 --> A + e( 98 - 98) = 49.46172 eV 1 --> A + e( 99 - 99) = 49.57315 eV 1 --> A + e(100 -100) = 49.64848 eV 1 --> A + e(101 -101) = 49.96147 eV 1 --> A + e(102 -102) = 52.45868 eV 1 --> A + e(103 -103) = 52.69088 eV 1 --> A + e(104 -104) = 52.79588 eV 1 --> A + e(105 -105) = 53.16020 eV 1 --> A + e(106 -106) = 53.30459 eV 1 --> A + e(107 -107) = 53.79907 eV 1 --> A + e(108 -108) = 53.93806 eV 1 --> A + e(109 -109) = 53.94239 eV 1 --> A + e(110 -110) = 54.16406 eV 1 --> A + e(111 -111) = 54.21156 eV 1 --> A + e(112 -112) = 54.36641 eV 1 --> A + e(113 -113) = 54.69955 eV 1 --> A + e(114 -114) = 54.82050 eV 1 --> A + e(115 -115) = 55.33172 eV 1 --> A + e(116 -116) = 55.38475 eV 1 --> A + e(117 -117) = 55.55420 eV 1 --> A + e(118 -118) = 55.55516 eV 1 --> A + e(119 -119) = 56.26208 eV 1 --> A + e(120 -120) = 57.60349 eV 1 --> A + e(121 -121) = 57.64083 eV 1 --> A + e(122 -122) = 57.67544 eV 1 --> A + e(123 -123) = 58.21361 eV 1 --> A + e(124 -124) = 58.22244 eV 1 --> A + e(125 -125) = 58.40408 eV 1 --> A + e(126 -126) = 58.53128 eV 1 --> A + e(127 -127) = 58.57013 eV 1 --> A + e(128 -128) = 58.57538 eV 1 --> A + e(129 -129) = 58.73990 eV 1 --> A + e(130 -130) = 60.42573 eV 1 --> A + e(131 -131) = 60.43010 eV 1 --> A + e(132 -132) = 61.98636 eV 1 --> A + e(133 -133) = 63.00131 eV 1 --> A + e(134 -134) = 63.00494 eV 1 --> A + e(135 -135) = 63.23957 eV 1 --> A + e(136 -136) = 63.92459 eV 1 --> A + e(137 -137) = 63.93984 eV 1 --> A + e(138 -138) = 64.49498 eV 1 --> A + e(139 -139) = 64.85461 eV 1 --> A + e(140 -140) = 65.19983 eV 1 --> A + e(141 -141) = 65.20831 eV 1 --> A + e(142 -142) = 67.03851 eV 1 --> A + e(143 -143) = 67.49834 eV 1 --> A + e(144 -144) = 67.52295 eV 1 --> A + e(145 -145) = 67.62712 eV 1 --> A + e(146 -146) = 67.67252 eV 1 --> A + e(147 -147) = 67.70167 eV 1 --> A + e(148 -148) = 67.94286 eV 1 --> A + e(149 -149) = 68.36743 eV 1 --> A + e(150 -150) = 68.38319 eV 1 --> A + e(151 -151) = 68.39534 eV 1 --> A + e(152 -152) = 69.06326 eV 1 --> A + e(153 -153) = 69.07927 eV 1 --> A + e(154 -154) = 70.85498 eV 1 --> A + e(155 -155) = 70.86360 eV 1 --> A + e(156 -156) = 70.86636 eV 1 --> A + e(157 -157) = 70.95697 eV 1 --> A + e(158 -158) = 71.50196 eV 1 --> A + e(159 -159) = 71.65254 eV 1 --> A + e(160 -160) = 71.65915 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.50000, 0.12500 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -5.55514 eV 1 --> A' + e( 2 - 3) = -5.55102 eV 2 --> 2 A' + e( 4 - 5) = -3.37049 eV 2 --> A' + e( 4 - 5) = -3.37049 eV 2 --> A'' + e( 6 - 6) = -1.41282 eV 1 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A' + e( 7 - 8) = -0.10547 eV 2 --> A'' + e( 9 - 10) = 1.91671 eV 2 --> A' + e( 9 - 10) = 1.91671 eV 2 --> A'' + e( 11 - 11) = 2.91280 eV 1 --> A' + e( 12 - 12) = 4.27984 eV 1 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A' + e( 13 - 14) = 4.69969 eV 2 --> A'' + e( 15 - 16) = 4.97149 eV 2 --> A' + e( 15 - 16) = 4.97149 eV 2 --> A'' + e( 17 - 18) = 5.93916 eV 2 --> A' + e( 17 - 18) = 5.93916 eV 2 --> A'' + e( 19 - 20) = 6.80171 eV 2 --> A' + e( 19 - 20) = 6.80171 eV 2 --> A'' + e( 21 - 21) = 6.86956 eV 1 --> A' + e( 22 - 23) = 7.05091 eV 2 --> 2 A' + e( 24 - 24) = 7.81775 eV 1 --> A' + e( 25 - 25) = 9.08402 eV 1 --> A'' + e( 26 - 27) = 9.23422 eV 2 --> A' + e( 26 - 27) = 9.23422 eV 2 --> A'' + e( 28 - 29) = 9.42870 eV 2 --> 2 A'' + e( 30 - 31) = 9.83054 eV 2 --> 2 A' + e( 32 - 32) = 11.64543 eV 1 --> A'' + e( 33 - 34) = 18.89612 eV 2 --> 2 A' + e( 35 - 35) = 20.17490 eV 1 --> A' + e( 36 - 36) = 21.58366 eV 1 --> A'' + e( 37 - 38) = 21.87288 eV 2 --> A' + e( 37 - 38) = 21.87288 eV 2 --> A'' + e( 39 - 39) = 22.07785 eV 1 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A' + e( 40 - 41) = 22.62667 eV 2 --> A'' + e( 42 - 43) = 22.83756 eV 2 --> A' + e( 42 - 43) = 22.83756 eV 2 --> A'' + e( 44 - 44) = 23.49480 eV 1 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A' + e( 45 - 46) = 23.80135 eV 2 --> A'' + e( 47 - 48) = 24.47419 eV 2 --> 2 A' + e( 49 - 50) = 24.60456 eV 2 --> 2 A'' + e( 51 - 52) = 24.61388 eV 2 --> 2 A' + e( 53 - 54) = 25.49722 eV 2 --> A' + e( 53 - 54) = 25.49722 eV 2 --> A'' + e( 55 - 55) = 25.60998 eV 1 --> A'' + e( 56 - 57) = 26.77916 eV 2 --> A' + e( 56 - 57) = 26.77916 eV 2 --> A'' + e( 58 - 59) = 26.94940 eV 2 --> A' + e( 58 - 59) = 26.94940 eV 2 --> A'' + e( 60 - 61) = 27.06377 eV 2 --> A' + e( 60 - 61) = 27.06377 eV 2 --> A'' + e( 62 - 62) = 27.06944 eV 1 --> A' + e( 63 - 63) = 27.65803 eV 1 --> A' + e( 64 - 64) = 28.10214 eV 1 --> A' + e( 65 - 65) = 30.25506 eV 1 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A' + e( 66 - 67) = 32.30433 eV 2 --> A'' + e( 68 - 68) = 33.57095 eV 1 --> A'' + e( 69 - 70) = 33.69061 eV 2 --> A' + e( 69 - 70) = 33.69061 eV 2 --> A'' + e( 71 - 72) = 34.04575 eV 2 --> 2 A' + e( 73 - 73) = 34.49338 eV 1 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A' + e( 74 - 75) = 35.25381 eV 2 --> A'' + e( 76 - 77) = 35.29330 eV 2 --> 2 A' + e( 78 - 78) = 36.35788 eV 1 --> A'' + e( 79 - 80) = 36.45912 eV 2 --> A' + e( 79 - 80) = 36.45912 eV 2 --> A'' + e( 81 - 81) = 37.17386 eV 1 --> A' + e( 82 - 82) = 38.36311 eV 1 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A' + e( 83 - 84) = 39.54489 eV 2 --> A'' + e( 85 - 86) = 41.23265 eV 2 --> 2 A'' + e( 87 - 88) = 41.47390 eV 2 --> A' + e( 87 - 88) = 41.47390 eV 2 --> A'' + e( 89 - 90) = 43.29295 eV 2 --> 2 A' + e( 91 - 92) = 45.11429 eV 2 --> A' + e( 91 - 92) = 45.11429 eV 2 --> A'' + e( 93 - 93) = 46.22897 eV 1 --> A' + e( 94 - 94) = 46.35249 eV 1 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A' + e( 95 - 96) = 46.70983 eV 2 --> A'' + e( 97 - 97) = 46.96912 eV 1 --> A' + e( 98 - 99) = 49.44991 eV 2 --> 2 A'' + e(100 -101) = 49.78722 eV 2 --> A' + e(100 -101) = 49.78722 eV 2 --> A'' + e(102 -102) = 52.40902 eV 1 --> A' + e(103 -104) = 52.65517 eV 2 --> 2 A' + e(105 -106) = 53.26772 eV 2 --> 2 A'' + e(107 -107) = 53.77641 eV 1 --> A' + e(108 -109) = 53.96890 eV 2 --> A' + e(108 -109) = 53.96890 eV 2 --> A'' + e(110 -110) = 54.23478 eV 1 --> A'' + e(111 -112) = 54.28412 eV 2 --> A' + e(111 -112) = 54.28412 eV 2 --> A'' + e(113 -114) = 54.77801 eV 2 --> A' + e(113 -114) = 54.77801 eV 2 --> A'' + e(115 -116) = 55.32655 eV 2 --> 2 A' + e(117 -118) = 55.60143 eV 2 --> A' + e(117 -118) = 55.60143 eV 2 --> A'' + e(119 -119) = 56.24597 eV 1 --> A' + e(120 -120) = 57.57455 eV 1 --> A'' + e(121 -122) = 57.61239 eV 2 --> A' + e(121 -122) = 57.61239 eV 2 --> A'' + e(123 -124) = 58.26261 eV 2 --> A' + e(123 -124) = 58.26261 eV 2 --> A'' + e(125 -125) = 58.53031 eV 1 --> A'' + e(126 -126) = 58.53329 eV 1 --> A' + e(127 -128) = 58.60073 eV 2 --> 2 A' + e(129 -129) = 58.63380 eV 1 --> A' + e(130 -131) = 60.38405 eV 2 --> A' + e(130 -131) = 60.38405 eV 2 --> A'' + e(132 -132) = 62.08587 eV 1 --> A' + e(133 -134) = 62.95023 eV 2 --> A' + e(133 -134) = 62.95023 eV 2 --> A'' + e(135 -136) = 63.61658 eV 2 --> A' + e(135 -136) = 63.61658 eV 2 --> A'' + e(137 -137) = 63.97409 eV 1 --> A'' + e(138 -139) = 64.65855 eV 2 --> 2 A' + e(140 -141) = 65.13248 eV 2 --> A' + e(140 -141) = 65.13248 eV 2 --> A'' + e(142 -142) = 67.09316 eV 1 --> A' + e(143 -144) = 67.52134 eV 2 --> A' + e(143 -144) = 67.52134 eV 2 --> A'' + e(145 -146) = 67.71316 eV 2 --> A' + e(145 -146) = 67.71316 eV 2 --> A'' + e(147 -148) = 67.78395 eV 2 --> 2 A'' + e(149 -150) = 68.39042 eV 2 --> A' + e(149 -150) = 68.39042 eV 2 --> A'' + e(151 -151) = 68.45336 eV 1 --> A'' + e(152 -153) = 69.03581 eV 2 --> A' + e(152 -153) = 69.03581 eV 2 --> A'' + e(154 -154) = 70.79286 eV 1 --> A'' + e(155 -155) = 70.84317 eV 1 --> A' + e(156 -157) = 70.88406 eV 2 --> A' + e(156 -157) = 70.88406 eV 2 --> A'' + e(158 -159) = 71.62306 eV 2 --> A' + e(158 -159) = 71.62306 eV 2 --> A'' + e(160 -160) = 71.85490 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12083, 0.50000, 0.12083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.56924 eV 2 --> 2 A' + e( 3 - 3) = -5.49904 eV 1 --> A' + e( 4 - 5) = -3.38852 eV 2 --> A' + e( 4 - 5) = -3.38852 eV 2 --> A'' + e( 6 - 6) = -1.48783 eV 1 --> A' + e( 7 - 8) = -0.05792 eV 2 --> A' + e( 7 - 8) = -0.05792 eV 2 --> A'' + e( 9 - 10) = 1.93575 eV 2 --> A' + e( 9 - 10) = 1.93575 eV 2 --> A'' + e( 11 - 11) = 2.96389 eV 1 --> A' + e( 12 - 12) = 4.31581 eV 1 --> A' + e( 13 - 14) = 4.69958 eV 2 --> A' + e( 13 - 14) = 4.69958 eV 2 --> A'' + e( 15 - 16) = 4.92679 eV 2 --> A' + e( 15 - 16) = 4.92679 eV 2 --> A'' + e( 17 - 18) = 5.92834 eV 2 --> A' + e( 17 - 18) = 5.92834 eV 2 --> A'' + e( 19 - 20) = 6.73772 eV 2 --> A' + e( 19 - 20) = 6.73772 eV 2 --> A'' + e( 21 - 21) = 6.79007 eV 1 --> A' + e( 22 - 23) = 7.13644 eV 2 --> 2 A' + e( 24 - 24) = 7.74353 eV 1 --> A' + e( 25 - 25) = 9.12460 eV 1 --> A'' + e( 26 - 27) = 9.29798 eV 2 --> A' + e( 26 - 27) = 9.29798 eV 2 --> A'' + e( 28 - 29) = 9.41815 eV 2 --> 2 A'' + e( 30 - 31) = 9.81618 eV 2 --> 2 A' + e( 32 - 32) = 11.60625 eV 1 --> A'' + e( 33 - 34) = 18.84182 eV 2 --> 2 A' + e( 35 - 35) = 20.21466 eV 1 --> A' + e( 36 - 36) = 21.63894 eV 1 --> A'' + e( 37 - 38) = 21.94670 eV 2 --> A' + e( 37 - 38) = 21.94670 eV 2 --> A'' + e( 39 - 39) = 22.07132 eV 1 --> A' + e( 40 - 41) = 22.67094 eV 2 --> A' + e( 40 - 41) = 22.67094 eV 2 --> A'' + e( 42 - 43) = 22.75915 eV 2 --> A' + e( 42 - 43) = 22.75915 eV 2 --> A'' + e( 44 - 44) = 23.56691 eV 1 --> A' + e( 45 - 46) = 23.83414 eV 2 --> A' + e( 45 - 46) = 23.83414 eV 2 --> A'' + e( 47 - 48) = 24.45031 eV 2 --> 2 A' + e( 49 - 50) = 24.61016 eV 2 --> 2 A' + e( 51 - 52) = 24.63129 eV 2 --> 2 A'' + e( 53 - 53) = 25.53530 eV 1 --> A'' + e( 54 - 55) = 25.58554 eV 2 --> A' + e( 54 - 55) = 25.58554 eV 2 --> A'' + e( 56 - 57) = 26.72651 eV 2 --> A' + e( 56 - 57) = 26.72651 eV 2 --> A'' + e( 58 - 59) = 26.90305 eV 2 --> A' + e( 58 - 59) = 26.90305 eV 2 --> A'' + e( 60 - 61) = 27.01054 eV 2 --> A' + e( 60 - 61) = 27.01054 eV 2 --> A'' + e( 62 - 62) = 27.06775 eV 1 --> A' + e( 63 - 63) = 27.66476 eV 1 --> A' + e( 64 - 64) = 28.07161 eV 1 --> A' + e( 65 - 65) = 30.29864 eV 1 --> A' + e( 66 - 67) = 32.38749 eV 2 --> A' + e( 66 - 67) = 32.38749 eV 2 --> A'' + e( 68 - 68) = 33.57209 eV 1 --> A'' + e( 69 - 70) = 33.65290 eV 2 --> A' + e( 69 - 70) = 33.65290 eV 2 --> A'' + e( 71 - 72) = 34.01663 eV 2 --> 2 A' + e( 73 - 73) = 34.48248 eV 1 --> A' + e( 74 - 75) = 35.22218 eV 2 --> A' + e( 74 - 75) = 35.22218 eV 2 --> A'' + e( 76 - 77) = 35.31169 eV 2 --> 2 A' + e( 78 - 78) = 36.27165 eV 1 --> A'' + e( 79 - 80) = 36.41765 eV 2 --> A' + e( 79 - 80) = 36.41765 eV 2 --> A'' + e( 81 - 81) = 37.21018 eV 1 --> A' + e( 82 - 82) = 38.37136 eV 1 --> A' + e( 83 - 84) = 39.45243 eV 2 --> A' + e( 83 - 84) = 39.45243 eV 2 --> A'' + e( 85 - 86) = 41.30221 eV 2 --> 2 A'' + e( 87 - 88) = 41.54614 eV 2 --> A' + e( 87 - 88) = 41.54614 eV 2 --> A'' + e( 89 - 90) = 43.40207 eV 2 --> 2 A' + e( 91 - 92) = 45.14131 eV 2 --> A' + e( 91 - 92) = 45.14131 eV 2 --> A'' + e( 93 - 93) = 46.28901 eV 1 --> A' + e( 94 - 94) = 46.44369 eV 1 --> A' + e( 95 - 96) = 46.71200 eV 2 --> A' + e( 95 - 96) = 46.71200 eV 2 --> A'' + e( 97 - 97) = 46.94517 eV 1 --> A' + e( 98 - 99) = 49.28647 eV 2 --> 2 A'' + e(100 -101) = 49.76049 eV 2 --> A' + e(100 -101) = 49.76049 eV 2 --> A'' + e(102 -102) = 52.31529 eV 1 --> A' + e(103 -104) = 52.50803 eV 2 --> 2 A' + e(105 -106) = 53.34079 eV 2 --> 2 A'' + e(107 -107) = 53.73075 eV 1 --> A' + e(108 -109) = 54.02015 eV 2 --> A' + e(108 -109) = 54.02015 eV 2 --> A'' + e(110 -110) = 54.28319 eV 1 --> A'' + e(111 -112) = 54.29480 eV 2 --> A' + e(111 -112) = 54.29480 eV 2 --> A'' + e(113 -114) = 54.85031 eV 2 --> A' + e(113 -114) = 54.85031 eV 2 --> A'' + e(115 -116) = 55.26708 eV 2 --> 2 A' + e(117 -118) = 55.69041 eV 2 --> A' + e(117 -118) = 55.69041 eV 2 --> A'' + e(119 -119) = 56.20905 eV 1 --> A' + e(120 -120) = 57.51690 eV 1 --> A'' + e(121 -122) = 57.53593 eV 2 --> A' + e(121 -122) = 57.53593 eV 2 --> A'' + e(123 -124) = 58.34965 eV 2 --> A' + e(123 -124) = 58.34965 eV 2 --> A'' + e(125 -125) = 58.44252 eV 1 --> A' + e(126 -126) = 58.50999 eV 1 --> A' + e(127 -128) = 58.65400 eV 2 --> 2 A' + e(129 -129) = 58.76302 eV 1 --> A'' + e(130 -131) = 60.28281 eV 2 --> A' + e(130 -131) = 60.28281 eV 2 --> A'' + e(132 -132) = 62.31122 eV 1 --> A' + e(133 -134) = 62.87256 eV 2 --> A' + e(133 -134) = 62.87256 eV 2 --> A'' + e(135 -136) = 63.68379 eV 2 --> A' + e(135 -136) = 63.68379 eV 2 --> A'' + e(137 -137) = 64.05952 eV 1 --> A'' + e(138 -139) = 64.62838 eV 2 --> 2 A' + e(140 -141) = 65.00243 eV 2 --> A' + e(140 -141) = 65.00243 eV 2 --> A'' + e(142 -142) = 67.19672 eV 1 --> A' + e(143 -144) = 67.52542 eV 2 --> A' + e(143 -144) = 67.52542 eV 2 --> A'' + e(145 -146) = 67.71258 eV 2 --> 2 A'' + e(147 -148) = 67.84211 eV 2 --> A' + e(147 -148) = 67.84211 eV 2 --> A'' + e(149 -150) = 68.42930 eV 2 --> A' + e(149 -150) = 68.42930 eV 2 --> A'' + e(151 -151) = 68.58068 eV 1 --> A'' + e(152 -153) = 68.95402 eV 2 --> A' + e(152 -153) = 68.95402 eV 2 --> A'' + e(154 -154) = 70.68076 eV 1 --> A'' + e(155 -155) = 70.79288 eV 1 --> A' + e(156 -157) = 70.81983 eV 2 --> A' + e(156 -157) = 70.81983 eV 2 --> A'' + e(158 -159) = 71.55812 eV 2 --> A' + e(158 -159) = 71.55812 eV 2 --> A'' + e(160 -160) = 71.91397 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.50000, 0.11667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.58685 eV 2 --> 2 A' + e( 3 - 3) = -5.44238 eV 1 --> A' + e( 4 - 5) = -3.40596 eV 2 --> A' + e( 4 - 5) = -3.40596 eV 2 --> A'' + e( 6 - 6) = -1.56309 eV 1 --> A' + e( 7 - 8) = -0.01003 eV 2 --> A' + e( 7 - 8) = -0.01003 eV 2 --> A'' + e( 9 - 10) = 1.95274 eV 2 --> A' + e( 9 - 10) = 1.95274 eV 2 --> A'' + e( 11 - 11) = 3.01552 eV 1 --> A' + e( 12 - 12) = 4.35300 eV 1 --> A' + e( 13 - 14) = 4.69920 eV 2 --> A' + e( 13 - 14) = 4.69920 eV 2 --> A'' + e( 15 - 16) = 4.88349 eV 2 --> A' + e( 15 - 16) = 4.88349 eV 2 --> A'' + e( 17 - 18) = 5.91782 eV 2 --> A' + e( 17 - 18) = 5.91782 eV 2 --> A'' + e( 19 - 20) = 6.67305 eV 2 --> A' + e( 19 - 20) = 6.67305 eV 2 --> A'' + e( 21 - 21) = 6.71097 eV 1 --> A' + e( 22 - 23) = 7.22101 eV 2 --> 2 A' + e( 24 - 24) = 7.66964 eV 1 --> A' + e( 25 - 25) = 9.16542 eV 1 --> A'' + e( 26 - 27) = 9.36047 eV 2 --> A' + e( 26 - 27) = 9.36047 eV 2 --> A'' + e( 28 - 29) = 9.40791 eV 2 --> 2 A'' + e( 30 - 31) = 9.80152 eV 2 --> 2 A' + e( 32 - 32) = 11.56676 eV 1 --> A'' + e( 33 - 34) = 18.78795 eV 2 --> 2 A' + e( 35 - 35) = 20.25460 eV 1 --> A' + e( 36 - 36) = 21.69474 eV 1 --> A'' + e( 37 - 38) = 22.01992 eV 2 --> A' + e( 37 - 38) = 22.01992 eV 2 --> A'' + e( 39 - 39) = 22.06336 eV 1 --> A' + e( 40 - 41) = 22.67975 eV 2 --> A' + e( 40 - 41) = 22.67975 eV 2 --> A'' + e( 42 - 43) = 22.71520 eV 2 --> A' + e( 42 - 43) = 22.71520 eV 2 --> A'' + e( 44 - 44) = 23.63937 eV 1 --> A' + e( 45 - 46) = 23.86650 eV 2 --> A' + e( 45 - 46) = 23.86650 eV 2 --> A'' + e( 47 - 48) = 24.41050 eV 2 --> 2 A' + e( 49 - 50) = 24.62365 eV 2 --> 2 A' + e( 51 - 52) = 24.65725 eV 2 --> 2 A'' + e( 53 - 53) = 25.46069 eV 1 --> A'' + e( 54 - 55) = 25.67459 eV 2 --> A' + e( 54 - 55) = 25.67459 eV 2 --> A'' + e( 56 - 57) = 26.67223 eV 2 --> A' + e( 56 - 57) = 26.67223 eV 2 --> A'' + e( 58 - 59) = 26.85534 eV 2 --> A' + e( 58 - 59) = 26.85534 eV 2 --> A'' + e( 60 - 61) = 26.95522 eV 2 --> A' + e( 60 - 61) = 26.95522 eV 2 --> A'' + e( 62 - 62) = 27.06666 eV 1 --> A' + e( 63 - 63) = 27.66011 eV 1 --> A' + e( 64 - 64) = 28.04130 eV 1 --> A' + e( 65 - 65) = 30.35298 eV 1 --> A' + e( 66 - 67) = 32.47005 eV 2 --> A' + e( 66 - 67) = 32.47005 eV 2 --> A'' + e( 68 - 68) = 33.57494 eV 1 --> A'' + e( 69 - 70) = 33.61616 eV 2 --> A' + e( 69 - 70) = 33.61616 eV 2 --> A'' + e( 71 - 72) = 33.98827 eV 2 --> 2 A' + e( 73 - 73) = 34.46945 eV 1 --> A' + e( 74 - 75) = 35.18919 eV 2 --> A' + e( 74 - 75) = 35.18919 eV 2 --> A'' + e( 76 - 77) = 35.32957 eV 2 --> 2 A' + e( 78 - 78) = 36.18657 eV 1 --> A'' + e( 79 - 80) = 36.37524 eV 2 --> A' + e( 79 - 80) = 36.37524 eV 2 --> A'' + e( 81 - 81) = 37.24687 eV 1 --> A' + e( 82 - 82) = 38.37868 eV 1 --> A' + e( 83 - 84) = 39.36222 eV 2 --> A' + e( 83 - 84) = 39.36222 eV 2 --> A'' + e( 85 - 86) = 41.37300 eV 2 --> 2 A'' + e( 87 - 88) = 41.61910 eV 2 --> A' + e( 87 - 88) = 41.61910 eV 2 --> A'' + e( 89 - 90) = 43.51201 eV 2 --> 2 A' + e( 91 - 92) = 45.16209 eV 2 --> A' + e( 91 - 92) = 45.16209 eV 2 --> A'' + e( 93 - 93) = 46.34569 eV 1 --> A' + e( 94 - 94) = 46.53593 eV 1 --> A' + e( 95 - 96) = 46.71352 eV 2 --> A' + e( 95 - 96) = 46.71352 eV 2 --> A'' + e( 97 - 97) = 46.92193 eV 1 --> A' + e( 98 - 99) = 49.12469 eV 2 --> 2 A'' + e(100 -101) = 49.73488 eV 2 --> A' + e(100 -101) = 49.73488 eV 2 --> A'' + e(102 -102) = 52.22145 eV 1 --> A' + e(103 -104) = 52.35982 eV 2 --> 2 A' + e(105 -106) = 53.41272 eV 2 --> 2 A'' + e(107 -107) = 53.69118 eV 1 --> A' + e(108 -109) = 54.07203 eV 2 --> A' + e(108 -109) = 54.07203 eV 2 --> A'' + e(110 -111) = 54.30732 eV 2 --> A' + e(110 -111) = 54.30732 eV 2 --> A'' + e(112 -112) = 54.33199 eV 1 --> A'' + e(113 -114) = 54.92160 eV 2 --> A' + e(113 -114) = 54.92160 eV 2 --> A'' + e(115 -116) = 55.21107 eV 2 --> 2 A' + e(117 -118) = 55.78467 eV 2 --> A' + e(117 -118) = 55.78467 eV 2 --> A'' + e(119 -119) = 56.17382 eV 1 --> A' + e(120 -121) = 57.45857 eV 2 --> A' + e(120 -121) = 57.45857 eV 2 --> A'' + e(122 -122) = 57.45912 eV 1 --> A'' + e(123 -123) = 58.34822 eV 1 --> A' + e(124 -124) = 58.38797 eV 1 --> A' + e(125 -126) = 58.43194 eV 2 --> A' + e(125 -126) = 58.43194 eV 2 --> A'' + e(127 -128) = 58.70471 eV 2 --> 2 A' + e(129 -129) = 58.99575 eV 1 --> A'' + e(130 -131) = 60.18063 eV 2 --> A' + e(130 -131) = 60.18063 eV 2 --> A'' + e(132 -132) = 62.53691 eV 1 --> A' + e(133 -134) = 62.79534 eV 2 --> A' + e(133 -134) = 62.79534 eV 2 --> A'' + e(135 -136) = 63.74992 eV 2 --> A' + e(135 -136) = 63.74992 eV 2 --> A'' + e(137 -137) = 64.14352 eV 1 --> A'' + e(138 -139) = 64.59936 eV 2 --> 2 A' + e(140 -141) = 64.86599 eV 2 --> A' + e(140 -141) = 64.86599 eV 2 --> A'' + e(142 -142) = 67.30219 eV 1 --> A' + e(143 -144) = 67.53720 eV 2 --> A' + e(143 -144) = 67.53720 eV 2 --> A'' + e(145 -146) = 67.64219 eV 2 --> 2 A'' + e(147 -148) = 67.96559 eV 2 --> A' + e(147 -148) = 67.96559 eV 2 --> A'' + e(149 -150) = 68.46700 eV 2 --> A' + e(149 -150) = 68.46700 eV 2 --> A'' + e(151 -151) = 68.70145 eV 1 --> A'' + e(152 -153) = 68.87336 eV 2 --> A' + e(152 -153) = 68.87336 eV 2 --> A'' + e(154 -154) = 70.56974 eV 1 --> A'' + e(155 -155) = 70.74397 eV 1 --> A' + e(156 -157) = 70.75415 eV 2 --> A' + e(156 -157) = 70.75415 eV 2 --> A'' + e(158 -159) = 71.49488 eV 2 --> A' + e(158 -159) = 71.49488 eV 2 --> A'' + e(160 -160) = 71.91768 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11250, 0.50000, 0.11250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.60385 eV 2 --> 2 A' + e( 3 - 3) = -5.38517 eV 1 --> A' + e( 4 - 5) = -3.42279 eV 2 --> A' + e( 4 - 5) = -3.42279 eV 2 --> A'' + e( 6 - 6) = -1.63863 eV 1 --> A' + e( 7 - 8) = 0.03822 eV 2 --> A' + e( 7 - 8) = 0.03822 eV 2 --> A'' + e( 9 - 10) = 1.96765 eV 2 --> A' + e( 9 - 10) = 1.96765 eV 2 --> A'' + e( 11 - 11) = 3.06764 eV 1 --> A' + e( 12 - 12) = 4.39003 eV 1 --> A' + e( 13 - 14) = 4.69861 eV 2 --> A' + e( 13 - 14) = 4.69861 eV 2 --> A'' + e( 15 - 16) = 4.84313 eV 2 --> A' + e( 15 - 16) = 4.84313 eV 2 --> A'' + e( 17 - 18) = 5.90762 eV 2 --> A' + e( 17 - 18) = 5.90762 eV 2 --> A'' + e( 19 - 20) = 6.60855 eV 2 --> A' + e( 19 - 20) = 6.60855 eV 2 --> A'' + e( 21 - 21) = 6.63226 eV 1 --> A' + e( 22 - 23) = 7.30456 eV 2 --> 2 A' + e( 24 - 24) = 7.59607 eV 1 --> A' + e( 25 - 25) = 9.20647 eV 1 --> A'' + e( 26 - 27) = 9.39799 eV 2 --> 2 A'' + e( 28 - 29) = 9.42201 eV 2 --> A' + e( 28 - 29) = 9.42201 eV 2 --> A'' + e( 30 - 31) = 9.78654 eV 2 --> 2 A' + e( 32 - 32) = 11.52697 eV 1 --> A'' + e( 33 - 34) = 18.73461 eV 2 --> 2 A' + e( 35 - 35) = 20.29460 eV 1 --> A' + e( 36 - 36) = 21.75104 eV 1 --> A'' + e( 37 - 37) = 22.05400 eV 1 --> A' + e( 38 - 39) = 22.09281 eV 2 --> A' + e( 38 - 39) = 22.09281 eV 2 --> A'' + e( 40 - 41) = 22.60088 eV 2 --> A' + e( 40 - 41) = 22.60088 eV 2 --> A'' + e( 42 - 43) = 22.76020 eV 2 --> A' + e( 42 - 43) = 22.76020 eV 2 --> A'' + e( 44 - 44) = 23.71219 eV 1 --> A' + e( 45 - 46) = 23.89859 eV 2 --> A' + e( 45 - 46) = 23.89859 eV 2 --> A'' + e( 47 - 48) = 24.36502 eV 2 --> 2 A' + e( 49 - 50) = 24.64404 eV 2 --> 2 A' + e( 51 - 52) = 24.68242 eV 2 --> 2 A'' + e( 53 - 53) = 25.38591 eV 1 --> A'' + e( 54 - 55) = 25.76398 eV 2 --> A' + e( 54 - 55) = 25.76398 eV 2 --> A'' + e( 56 - 57) = 26.61692 eV 2 --> A' + e( 56 - 57) = 26.61692 eV 2 --> A'' + e( 58 - 59) = 26.80773 eV 2 --> A' + e( 58 - 59) = 26.80773 eV 2 --> A'' + e( 60 - 61) = 26.89979 eV 2 --> A' + e( 60 - 61) = 26.89979 eV 2 --> A'' + e( 62 - 62) = 27.06619 eV 1 --> A' + e( 63 - 63) = 27.64174 eV 1 --> A' + e( 64 - 64) = 28.01113 eV 1 --> A' + e( 65 - 65) = 30.41417 eV 1 --> A' + e( 66 - 67) = 32.55379 eV 2 --> A' + e( 66 - 67) = 32.55379 eV 2 --> A'' + e( 68 - 68) = 33.57950 eV 1 --> A'' + e( 69 - 70) = 33.58048 eV 2 --> A' + e( 69 - 70) = 33.58048 eV 2 --> A'' + e( 71 - 72) = 33.96069 eV 2 --> 2 A' + e( 73 - 73) = 34.45426 eV 1 --> A' + e( 74 - 75) = 35.15488 eV 2 --> A' + e( 74 - 75) = 35.15488 eV 2 --> A'' + e( 76 - 77) = 35.34694 eV 2 --> 2 A' + e( 78 - 78) = 36.10266 eV 1 --> A'' + e( 79 - 80) = 36.33193 eV 2 --> A' + e( 79 - 80) = 36.33193 eV 2 --> A'' + e( 81 - 81) = 37.28384 eV 1 --> A' + e( 82 - 82) = 38.38459 eV 1 --> A' + e( 83 - 84) = 39.27498 eV 2 --> A' + e( 83 - 84) = 39.27498 eV 2 --> A'' + e( 85 - 86) = 41.44496 eV 2 --> 2 A'' + e( 87 - 88) = 41.69309 eV 2 --> A' + e( 87 - 88) = 41.69309 eV 2 --> A'' + e( 89 - 90) = 43.62271 eV 2 --> 2 A' + e( 91 - 92) = 45.17737 eV 2 --> A' + e( 91 - 92) = 45.17737 eV 2 --> A'' + e( 93 - 93) = 46.39888 eV 1 --> A' + e( 94 - 94) = 46.62920 eV 1 --> A' + e( 95 - 96) = 46.71474 eV 2 --> A' + e( 95 - 96) = 46.71474 eV 2 --> A'' + e( 97 - 97) = 46.89926 eV 1 --> A' + e( 98 - 99) = 48.96467 eV 2 --> 2 A'' + e(100 -101) = 49.71049 eV 2 --> A' + e(100 -101) = 49.71049 eV 2 --> A'' + e(102 -102) = 52.12738 eV 1 --> A' + e(103 -104) = 52.21082 eV 2 --> 2 A' + e(105 -106) = 53.48339 eV 2 --> 2 A'' + e(107 -107) = 53.65787 eV 1 --> A' + e(108 -109) = 54.12555 eV 2 --> A' + e(108 -109) = 54.12555 eV 2 --> A'' + e(110 -111) = 54.32179 eV 2 --> A' + e(110 -111) = 54.32179 eV 2 --> A'' + e(112 -112) = 54.38094 eV 1 --> A'' + e(113 -114) = 54.99183 eV 2 --> A' + e(113 -114) = 54.99183 eV 2 --> A'' + e(115 -116) = 55.15833 eV 2 --> 2 A' + e(117 -118) = 55.88363 eV 2 --> A' + e(117 -118) = 55.88363 eV 2 --> A'' + e(119 -119) = 56.14033 eV 1 --> A' + e(120 -121) = 57.38171 eV 2 --> A' + e(120 -121) = 57.38171 eV 2 --> A'' + e(122 -122) = 57.40120 eV 1 --> A'' + e(123 -123) = 58.24411 eV 1 --> A' + e(124 -124) = 58.26775 eV 1 --> A' + e(125 -126) = 58.50986 eV 2 --> A' + e(125 -126) = 58.50986 eV 2 --> A'' + e(127 -128) = 58.75290 eV 2 --> 2 A' + e(129 -129) = 59.22841 eV 1 --> A'' + e(130 -131) = 60.07802 eV 2 --> A' + e(130 -131) = 60.07802 eV 2 --> A'' + e(132 -133) = 62.71952 eV 2 --> A' + e(132 -133) = 62.71952 eV 2 --> A'' + e(134 -134) = 62.76289 eV 1 --> A' + e(135 -136) = 63.81553 eV 2 --> A' + e(135 -136) = 63.81553 eV 2 --> A'' + e(137 -137) = 64.22610 eV 1 --> A'' + e(138 -139) = 64.57147 eV 2 --> 2 A' + e(140 -141) = 64.72574 eV 2 --> A' + e(140 -141) = 64.72574 eV 2 --> A'' + e(142 -142) = 67.40920 eV 1 --> A' + e(143 -144) = 67.55663 eV 2 --> A' + e(143 -144) = 67.55663 eV 2 --> A'' + e(145 -146) = 67.57288 eV 2 --> 2 A'' + e(147 -148) = 68.08495 eV 2 --> A' + e(147 -148) = 68.08495 eV 2 --> A'' + e(149 -150) = 68.50520 eV 2 --> A' + e(149 -150) = 68.50520 eV 2 --> A'' + e(151 -152) = 68.79441 eV 2 --> A' + e(151 -152) = 68.79441 eV 2 --> A'' + e(153 -153) = 68.81466 eV 1 --> A'' + e(154 -154) = 70.45983 eV 1 --> A'' + e(155 -156) = 70.68712 eV 2 --> A' + e(155 -156) = 70.68712 eV 2 --> A'' + e(157 -157) = 70.69640 eV 1 --> A' + e(158 -159) = 71.43373 eV 2 --> A' + e(158 -159) = 71.43373 eV 2 --> A'' + e(160 -160) = 71.92400 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 0.50000, 0.10833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.62024 eV 2 --> 2 A' + e( 3 - 3) = -5.32767 eV 1 --> A' + e( 4 - 5) = -3.43901 eV 2 --> A' + e( 4 - 5) = -3.43901 eV 2 --> A'' + e( 6 - 6) = -1.71383 eV 1 --> A' + e( 7 - 8) = 0.08686 eV 2 --> A' + e( 7 - 8) = 0.08686 eV 2 --> A'' + e( 9 - 10) = 1.98032 eV 2 --> A' + e( 9 - 10) = 1.98032 eV 2 --> A'' + e( 11 - 11) = 3.12056 eV 1 --> A' + e( 12 - 12) = 4.43026 eV 1 --> A' + e( 13 - 14) = 4.69784 eV 2 --> A' + e( 13 - 14) = 4.69784 eV 2 --> A'' + e( 15 - 16) = 4.80598 eV 2 --> A' + e( 15 - 16) = 4.80598 eV 2 --> A'' + e( 17 - 18) = 5.89776 eV 2 --> A' + e( 17 - 18) = 5.89776 eV 2 --> A'' + e( 19 - 20) = 6.54436 eV 2 --> A' + e( 19 - 20) = 6.54436 eV 2 --> A'' + e( 21 - 21) = 6.55395 eV 1 --> A' + e( 22 - 23) = 7.38705 eV 2 --> 2 A' + e( 24 - 24) = 7.52278 eV 1 --> A' + e( 25 - 25) = 9.24782 eV 1 --> A'' + e( 26 - 27) = 9.38840 eV 2 --> 2 A'' + e( 28 - 29) = 9.48249 eV 2 --> A' + e( 28 - 29) = 9.48249 eV 2 --> A'' + e( 30 - 31) = 9.77121 eV 2 --> 2 A' + e( 32 - 32) = 11.48625 eV 1 --> A'' + e( 33 - 34) = 18.68189 eV 2 --> 2 A' + e( 35 - 35) = 20.33484 eV 1 --> A' + e( 36 - 36) = 21.80697 eV 1 --> A'' + e( 37 - 37) = 22.04215 eV 1 --> A' + e( 38 - 39) = 22.16530 eV 2 --> A' + e( 38 - 39) = 22.16530 eV 2 --> A'' + e( 40 - 41) = 22.52286 eV 2 --> A' + e( 40 - 41) = 22.52286 eV 2 --> A'' + e( 42 - 43) = 22.80625 eV 2 --> A' + e( 42 - 43) = 22.80625 eV 2 --> A'' + e( 44 - 44) = 23.78385 eV 1 --> A' + e( 45 - 46) = 23.93223 eV 2 --> A' + e( 45 - 46) = 23.93223 eV 2 --> A'' + e( 47 - 48) = 24.31830 eV 2 --> 2 A' + e( 49 - 50) = 24.66691 eV 2 --> 2 A' + e( 51 - 52) = 24.70679 eV 2 --> 2 A'' + e( 53 - 53) = 25.31158 eV 1 --> A'' + e( 54 - 55) = 25.85335 eV 2 --> A' + e( 54 - 55) = 25.85335 eV 2 --> A'' + e( 56 - 57) = 26.56146 eV 2 --> A' + e( 56 - 57) = 26.56146 eV 2 --> A'' + e( 58 - 59) = 26.76033 eV 2 --> A' + e( 58 - 59) = 26.76033 eV 2 --> A'' + e( 60 - 61) = 26.84430 eV 2 --> A' + e( 60 - 61) = 26.84430 eV 2 --> A'' + e( 62 - 62) = 27.06550 eV 1 --> A' + e( 63 - 63) = 27.61725 eV 1 --> A' + e( 64 - 64) = 27.98536 eV 1 --> A' + e( 65 - 65) = 30.48885 eV 1 --> A' + e( 66 - 67) = 32.63964 eV 2 --> A' + e( 66 - 67) = 32.63964 eV 2 --> A'' + e( 68 - 69) = 33.54587 eV 2 --> A' + e( 68 - 69) = 33.54587 eV 2 --> A'' + e( 70 - 70) = 33.58572 eV 1 --> A'' + e( 71 - 72) = 33.93391 eV 2 --> 2 A' + e( 73 - 73) = 34.43455 eV 1 --> A' + e( 74 - 75) = 35.11932 eV 2 --> A' + e( 74 - 75) = 35.11932 eV 2 --> A'' + e( 76 - 77) = 35.36378 eV 2 --> 2 A' + e( 78 - 78) = 36.01995 eV 1 --> A'' + e( 79 - 80) = 36.28772 eV 2 --> A' + e( 79 - 80) = 36.28772 eV 2 --> A'' + e( 81 - 81) = 37.31786 eV 1 --> A' + e( 82 - 82) = 38.39070 eV 1 --> A' + e( 83 - 84) = 39.19082 eV 2 --> A' + e( 83 - 84) = 39.19082 eV 2 --> A'' + e( 85 - 86) = 41.51803 eV 2 --> 2 A'' + e( 87 - 88) = 41.76880 eV 2 --> A' + e( 87 - 88) = 41.76880 eV 2 --> A'' + e( 89 - 90) = 43.73412 eV 2 --> 2 A' + e( 91 - 92) = 45.18720 eV 2 --> A' + e( 91 - 92) = 45.18720 eV 2 --> A'' + e( 93 - 93) = 46.44838 eV 1 --> A' + e( 94 - 95) = 46.71568 eV 2 --> A' + e( 94 - 95) = 46.71568 eV 2 --> A'' + e( 96 - 96) = 46.72345 eV 1 --> A' + e( 97 - 97) = 46.87770 eV 1 --> A' + e( 98 - 99) = 48.80651 eV 2 --> 2 A'' + e(100 -101) = 49.68727 eV 2 --> A' + e(100 -101) = 49.68727 eV 2 --> A'' + e(102 -102) = 52.03328 eV 1 --> A' + e(103 -104) = 52.06131 eV 2 --> 2 A' + e(105 -106) = 53.55269 eV 2 --> 2 A'' + e(107 -107) = 53.63101 eV 1 --> A' + e(108 -109) = 54.18131 eV 2 --> A' + e(108 -109) = 54.18131 eV 2 --> A'' + e(110 -111) = 54.33819 eV 2 --> A' + e(110 -111) = 54.33819 eV 2 --> A'' + e(112 -112) = 54.43062 eV 1 --> A'' + e(113 -114) = 55.06090 eV 2 --> A' + e(113 -114) = 55.06090 eV 2 --> A'' + e(115 -116) = 55.10865 eV 2 --> 2 A' + e(117 -118) = 55.98686 eV 2 --> A' + e(117 -118) = 55.98686 eV 2 --> A'' + e(119 -119) = 56.10711 eV 1 --> A' + e(120 -121) = 57.30539 eV 2 --> A' + e(120 -121) = 57.30539 eV 2 --> A'' + e(122 -122) = 57.34120 eV 1 --> A'' + e(123 -123) = 58.14524 eV 1 --> A' + e(124 -124) = 58.15212 eV 1 --> A' + e(125 -126) = 58.58523 eV 2 --> A' + e(125 -126) = 58.58523 eV 2 --> A'' + e(127 -128) = 58.79864 eV 2 --> 2 A' + e(129 -129) = 59.46048 eV 1 --> A'' + e(130 -131) = 59.97563 eV 2 --> A' + e(130 -131) = 59.97563 eV 2 --> A'' + e(132 -133) = 62.64528 eV 2 --> A' + e(132 -133) = 62.64528 eV 2 --> A'' + e(134 -134) = 62.98880 eV 1 --> A' + e(135 -136) = 63.88045 eV 2 --> A' + e(135 -136) = 63.88045 eV 2 --> A'' + e(137 -137) = 64.30722 eV 1 --> A'' + e(138 -139) = 64.54470 eV 2 --> 2 A' + e(140 -141) = 64.58309 eV 2 --> A' + e(140 -141) = 64.58309 eV 2 --> A'' + e(142 -143) = 67.50476 eV 2 --> 2 A'' + e(144 -144) = 67.51794 eV 1 --> A' + e(145 -146) = 67.58384 eV 2 --> A' + e(145 -146) = 67.58384 eV 2 --> A'' + e(147 -148) = 68.20013 eV 2 --> A' + e(147 -148) = 68.20013 eV 2 --> A'' + e(149 -150) = 68.54432 eV 2 --> A' + e(149 -150) = 68.54432 eV 2 --> A'' + e(151 -152) = 68.71770 eV 2 --> A' + e(151 -152) = 68.71770 eV 2 --> A'' + e(153 -153) = 68.91941 eV 1 --> A'' + e(154 -154) = 70.35109 eV 1 --> A'' + e(155 -156) = 70.61857 eV 2 --> A' + e(155 -156) = 70.61857 eV 2 --> A'' + e(157 -157) = 70.64868 eV 1 --> A' + e(158 -159) = 71.37513 eV 2 --> A' + e(158 -159) = 71.37513 eV 2 --> A'' + e(160 -160) = 71.93343 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10417, 0.50000, 0.10417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.63602 eV 2 --> 2 A' + e( 3 - 3) = -5.26936 eV 1 --> A' + e( 4 - 5) = -3.45462 eV 2 --> A' + e( 4 - 5) = -3.45462 eV 2 --> A'' + e( 6 - 6) = -1.78963 eV 1 --> A' + e( 7 - 8) = 0.13577 eV 2 --> A' + e( 7 - 8) = 0.13577 eV 2 --> A'' + e( 9 - 10) = 1.99057 eV 2 --> A' + e( 9 - 10) = 1.99057 eV 2 --> A'' + e( 11 - 11) = 3.17380 eV 1 --> A' + e( 12 - 12) = 4.47085 eV 1 --> A' + e( 13 - 14) = 4.69692 eV 2 --> A' + e( 13 - 14) = 4.69692 eV 2 --> A'' + e( 15 - 16) = 4.77199 eV 2 --> A' + e( 15 - 16) = 4.77199 eV 2 --> A'' + e( 17 - 18) = 5.88823 eV 2 --> A' + e( 17 - 18) = 5.88823 eV 2 --> A'' + e( 19 - 19) = 6.47606 eV 1 --> A' + e( 20 - 21) = 6.48026 eV 2 --> A' + e( 20 - 21) = 6.48026 eV 2 --> A'' + e( 22 - 22) = 7.44991 eV 1 --> A' + e( 23 - 24) = 7.46841 eV 2 --> 2 A' + e( 25 - 25) = 9.28932 eV 1 --> A'' + e( 26 - 27) = 9.37914 eV 2 --> 2 A'' + e( 28 - 29) = 9.54182 eV 2 --> A' + e( 28 - 29) = 9.54182 eV 2 --> A'' + e( 30 - 31) = 9.75551 eV 2 --> 2 A' + e( 32 - 32) = 11.44589 eV 1 --> A'' + e( 33 - 34) = 18.62988 eV 2 --> 2 A' + e( 35 - 35) = 20.37521 eV 1 --> A' + e( 36 - 36) = 21.86426 eV 1 --> A'' + e( 37 - 37) = 22.03005 eV 1 --> A' + e( 38 - 39) = 22.23732 eV 2 --> A' + e( 38 - 39) = 22.23732 eV 2 --> A'' + e( 40 - 41) = 22.44600 eV 2 --> A' + e( 40 - 41) = 22.44600 eV 2 --> A'' + e( 42 - 43) = 22.85265 eV 2 --> A' + e( 42 - 43) = 22.85265 eV 2 --> A'' + e( 44 - 44) = 23.85738 eV 1 --> A' + e( 45 - 46) = 23.96356 eV 2 --> A' + e( 45 - 46) = 23.96356 eV 2 --> A'' + e( 47 - 48) = 24.27202 eV 2 --> 2 A' + e( 49 - 50) = 24.69056 eV 2 --> 2 A' + e( 51 - 52) = 24.73035 eV 2 --> 2 A'' + e( 53 - 53) = 25.23723 eV 1 --> A'' + e( 54 - 55) = 25.94238 eV 2 --> A' + e( 54 - 55) = 25.94238 eV 2 --> A'' + e( 56 - 57) = 26.50487 eV 2 --> A' + e( 56 - 57) = 26.50487 eV 2 --> A'' + e( 58 - 59) = 26.71302 eV 2 --> A' + e( 58 - 59) = 26.71302 eV 2 --> A'' + e( 60 - 61) = 26.78880 eV 2 --> A' + e( 60 - 61) = 26.78880 eV 2 --> A'' + e( 62 - 62) = 27.06636 eV 1 --> A' + e( 63 - 63) = 27.58431 eV 1 --> A' + e( 64 - 64) = 27.95564 eV 1 --> A' + e( 65 - 65) = 30.56907 eV 1 --> A' + e( 66 - 67) = 32.72520 eV 2 --> A' + e( 66 - 67) = 32.72520 eV 2 --> A'' + e( 68 - 69) = 33.51237 eV 2 --> A' + e( 68 - 69) = 33.51237 eV 2 --> A'' + e( 70 - 70) = 33.59366 eV 1 --> A'' + e( 71 - 72) = 33.90795 eV 2 --> 2 A' + e( 73 - 73) = 34.41483 eV 1 --> A' + e( 74 - 75) = 35.08257 eV 2 --> A' + e( 74 - 75) = 35.08257 eV 2 --> A'' + e( 76 - 77) = 35.38006 eV 2 --> 2 A' + e( 78 - 78) = 35.93841 eV 1 --> A'' + e( 79 - 80) = 36.24256 eV 2 --> A' + e( 79 - 80) = 36.24256 eV 2 --> A'' + e( 81 - 81) = 37.35510 eV 1 --> A' + e( 82 - 82) = 38.39514 eV 1 --> A' + e( 83 - 84) = 39.10984 eV 2 --> A' + e( 83 - 84) = 39.10984 eV 2 --> A'' + e( 85 - 86) = 41.59217 eV 2 --> 2 A'' + e( 87 - 88) = 41.84478 eV 2 --> A' + e( 87 - 88) = 41.84478 eV 2 --> A'' + e( 89 - 90) = 43.84615 eV 2 --> 2 A' + e( 91 - 92) = 45.19146 eV 2 --> A' + e( 91 - 92) = 45.19146 eV 2 --> A'' + e( 93 - 93) = 46.49427 eV 1 --> A' + e( 94 - 95) = 46.71637 eV 2 --> A' + e( 94 - 95) = 46.71637 eV 2 --> A'' + e( 96 - 96) = 46.81872 eV 1 --> A' + e( 97 - 97) = 46.85693 eV 1 --> A' + e( 98 - 99) = 48.65030 eV 2 --> 2 A'' + e(100 -101) = 49.66520 eV 2 --> A' + e(100 -101) = 49.66520 eV 2 --> A'' + e(102 -103) = 51.91155 eV 2 --> 2 A' + e(104 -104) = 51.93881 eV 1 --> A' + e(105 -105) = 53.61075 eV 1 --> A' + e(106 -107) = 53.62051 eV 2 --> 2 A'' + e(108 -109) = 54.23973 eV 2 --> A' + e(108 -109) = 54.23973 eV 2 --> A'' + e(110 -111) = 54.35645 eV 2 --> A' + e(110 -111) = 54.35645 eV 2 --> A'' + e(112 -112) = 54.48053 eV 1 --> A'' + e(113 -114) = 55.06188 eV 2 --> 2 A' + e(115 -116) = 55.12870 eV 2 --> A' + e(115 -116) = 55.12870 eV 2 --> A'' + e(117 -117) = 56.07730 eV 1 --> A' + e(118 -119) = 56.09353 eV 2 --> A' + e(118 -119) = 56.09353 eV 2 --> A'' + e(120 -121) = 57.22964 eV 2 --> A' + e(120 -121) = 57.22964 eV 2 --> A'' + e(122 -122) = 57.28307 eV 1 --> A'' + e(123 -123) = 58.03617 eV 1 --> A' + e(124 -124) = 58.04158 eV 1 --> A' + e(125 -126) = 58.65317 eV 2 --> A' + e(125 -126) = 58.65317 eV 2 --> A'' + e(127 -128) = 58.84197 eV 2 --> 2 A' + e(129 -129) = 59.69279 eV 1 --> A'' + e(130 -131) = 59.87334 eV 2 --> A' + e(130 -131) = 59.87334 eV 2 --> A'' + e(132 -133) = 62.57247 eV 2 --> A' + e(132 -133) = 62.57247 eV 2 --> A'' + e(134 -134) = 63.21522 eV 1 --> A' + e(135 -136) = 63.94449 eV 2 --> A' + e(135 -136) = 63.94449 eV 2 --> A'' + e(137 -137) = 64.38683 eV 1 --> A'' + e(138 -139) = 64.43700 eV 2 --> A' + e(138 -139) = 64.43700 eV 2 --> A'' + e(140 -141) = 64.51905 eV 2 --> 2 A' + e(142 -143) = 67.43793 eV 2 --> 2 A'' + e(144 -145) = 67.61728 eV 2 --> A' + e(144 -145) = 67.61728 eV 2 --> A'' + e(146 -146) = 67.62687 eV 1 --> A' + e(147 -148) = 68.31106 eV 2 --> A' + e(147 -148) = 68.31106 eV 2 --> A'' + e(149 -150) = 68.58325 eV 2 --> A' + e(149 -150) = 68.58325 eV 2 --> A'' + e(151 -152) = 68.64370 eV 2 --> A' + e(151 -152) = 68.64370 eV 2 --> A'' + e(153 -153) = 69.01425 eV 1 --> A'' + e(154 -154) = 70.24355 eV 1 --> A'' + e(155 -156) = 70.54839 eV 2 --> A' + e(155 -156) = 70.54839 eV 2 --> A'' + e(157 -157) = 70.60362 eV 1 --> A' + e(158 -159) = 71.31792 eV 2 --> A' + e(158 -159) = 71.31792 eV 2 --> A'' + e(160 -160) = 71.93120 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.50000, 0.10000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.65091 eV 2 --> 2 A' + e( 3 - 3) = -5.21050 eV 1 --> A' + e( 4 - 5) = -3.46962 eV 2 --> A' + e( 4 - 5) = -3.46962 eV 2 --> A'' + e( 6 - 6) = -1.86552 eV 1 --> A' + e( 7 - 8) = 0.18500 eV 2 --> A' + e( 7 - 8) = 0.18500 eV 2 --> A'' + e( 9 - 10) = 1.99828 eV 2 --> A' + e( 9 - 10) = 1.99828 eV 2 --> A'' + e( 11 - 11) = 3.22758 eV 1 --> A' + e( 12 - 12) = 4.51251 eV 1 --> A' + e( 13 - 14) = 4.69587 eV 2 --> A' + e( 13 - 14) = 4.69587 eV 2 --> A'' + e( 15 - 16) = 4.74175 eV 2 --> A' + e( 15 - 16) = 4.74175 eV 2 --> A'' + e( 17 - 18) = 5.87905 eV 2 --> A' + e( 17 - 18) = 5.87905 eV 2 --> A'' + e( 19 - 19) = 6.39857 eV 1 --> A' + e( 20 - 21) = 6.41667 eV 2 --> A' + e( 20 - 21) = 6.41667 eV 2 --> A'' + e( 22 - 22) = 7.37739 eV 1 --> A' + e( 23 - 24) = 7.54910 eV 2 --> 2 A' + e( 25 - 25) = 9.33104 eV 1 --> A'' + e( 26 - 27) = 9.37074 eV 2 --> 2 A'' + e( 28 - 29) = 9.59989 eV 2 --> A' + e( 28 - 29) = 9.59989 eV 2 --> A'' + e( 30 - 31) = 9.73948 eV 2 --> 2 A' + e( 32 - 32) = 11.40525 eV 1 --> A'' + e( 33 - 34) = 18.57874 eV 2 --> 2 A' + e( 35 - 35) = 20.41570 eV 1 --> A' + e( 36 - 36) = 21.92204 eV 1 --> A'' + e( 37 - 37) = 22.01659 eV 1 --> A' + e( 38 - 39) = 22.30878 eV 2 --> A' + e( 38 - 39) = 22.30878 eV 2 --> A'' + e( 40 - 41) = 22.37053 eV 2 --> A' + e( 40 - 41) = 22.37053 eV 2 --> A'' + e( 42 - 43) = 22.90001 eV 2 --> A' + e( 42 - 43) = 22.90001 eV 2 --> A'' + e( 44 - 44) = 23.93127 eV 1 --> A' + e( 45 - 46) = 23.99440 eV 2 --> A' + e( 45 - 46) = 23.99440 eV 2 --> A'' + e( 47 - 48) = 24.22732 eV 2 --> 2 A' + e( 49 - 50) = 24.71464 eV 2 --> 2 A' + e( 51 - 52) = 24.75661 eV 2 --> 2 A'' + e( 53 - 53) = 25.16300 eV 1 --> A'' + e( 54 - 55) = 26.03076 eV 2 --> A' + e( 54 - 55) = 26.03076 eV 2 --> A'' + e( 56 - 57) = 26.44806 eV 2 --> A' + e( 56 - 57) = 26.44806 eV 2 --> A'' + e( 58 - 59) = 26.66785 eV 2 --> A' + e( 58 - 59) = 26.66785 eV 2 --> A'' + e( 60 - 61) = 26.73335 eV 2 --> A' + e( 60 - 61) = 26.73335 eV 2 --> A'' + e( 62 - 62) = 27.06792 eV 1 --> A' + e( 63 - 63) = 27.54399 eV 1 --> A' + e( 64 - 64) = 27.92617 eV 1 --> A' + e( 65 - 65) = 30.65579 eV 1 --> A' + e( 66 - 67) = 32.81175 eV 2 --> A' + e( 66 - 67) = 32.81175 eV 2 --> A'' + e( 68 - 69) = 33.47999 eV 2 --> A' + e( 68 - 69) = 33.47999 eV 2 --> A'' + e( 70 - 70) = 33.60327 eV 1 --> A'' + e( 71 - 72) = 33.88347 eV 2 --> 2 A' + e( 73 - 73) = 34.39278 eV 1 --> A' + e( 74 - 75) = 35.04471 eV 2 --> A' + e( 74 - 75) = 35.04471 eV 2 --> A'' + e( 76 - 77) = 35.39713 eV 2 --> 2 A' + e( 78 - 78) = 35.85807 eV 1 --> A'' + e( 79 - 80) = 36.19743 eV 2 --> A' + e( 79 - 80) = 36.19743 eV 2 --> A'' + e( 81 - 81) = 37.39242 eV 1 --> A' + e( 82 - 82) = 38.39859 eV 1 --> A' + e( 83 - 84) = 39.03211 eV 2 --> A' + e( 83 - 84) = 39.03211 eV 2 --> A'' + e( 85 - 86) = 41.66787 eV 2 --> 2 A'' + e( 87 - 88) = 41.92174 eV 2 --> A' + e( 87 - 88) = 41.92174 eV 2 --> A'' + e( 89 - 90) = 43.95918 eV 2 --> 2 A' + e( 91 - 92) = 45.19149 eV 2 --> A' + e( 91 - 92) = 45.19149 eV 2 --> A'' + e( 93 - 93) = 46.53639 eV 1 --> A' + e( 94 - 95) = 46.71682 eV 2 --> A' + e( 94 - 95) = 46.71682 eV 2 --> A'' + e( 96 - 96) = 46.83709 eV 1 --> A' + e( 97 - 97) = 46.91495 eV 1 --> A' + e( 98 - 99) = 48.49670 eV 2 --> 2 A'' + e(100 -101) = 49.64424 eV 2 --> A' + e(100 -101) = 49.64424 eV 2 --> A'' + e(102 -103) = 51.76216 eV 2 --> 2 A' + e(104 -104) = 51.84404 eV 1 --> A' + e(105 -105) = 53.59720 eV 1 --> A' + e(106 -107) = 53.69045 eV 2 --> 2 A'' + e(108 -109) = 54.30170 eV 2 --> A' + e(108 -109) = 54.30170 eV 2 --> A'' + e(110 -111) = 54.37653 eV 2 --> A' + e(110 -111) = 54.37653 eV 2 --> A'' + e(112 -112) = 54.53081 eV 1 --> A'' + e(113 -114) = 55.01866 eV 2 --> 2 A' + e(115 -116) = 55.19514 eV 2 --> A' + e(115 -116) = 55.19514 eV 2 --> A'' + e(117 -117) = 56.04938 eV 1 --> A' + e(118 -119) = 56.20342 eV 2 --> A' + e(118 -119) = 56.20342 eV 2 --> A'' + e(120 -121) = 57.15449 eV 2 --> A' + e(120 -121) = 57.15449 eV 2 --> A'' + e(122 -122) = 57.22485 eV 1 --> A'' + e(123 -123) = 57.92251 eV 1 --> A' + e(124 -124) = 57.93521 eV 1 --> A' + e(125 -126) = 58.71505 eV 2 --> A' + e(125 -126) = 58.71505 eV 2 --> A'' + e(127 -128) = 58.88319 eV 2 --> 2 A' + e(129 -130) = 59.77236 eV 2 --> A' + e(129 -130) = 59.77236 eV 2 --> A'' + e(131 -131) = 59.92481 eV 1 --> A'' + e(132 -133) = 62.50135 eV 2 --> A' + e(132 -133) = 62.50135 eV 2 --> A'' + e(134 -134) = 63.44177 eV 1 --> A' + e(135 -136) = 64.00746 eV 2 --> A' + e(135 -136) = 64.00746 eV 2 --> A'' + e(137 -138) = 64.28922 eV 2 --> A' + e(137 -138) = 64.28922 eV 2 --> A'' + e(139 -139) = 64.46486 eV 1 --> A'' + e(140 -141) = 64.49495 eV 2 --> 2 A' + e(142 -143) = 67.37356 eV 2 --> 2 A'' + e(144 -145) = 67.65752 eV 2 --> A' + e(144 -145) = 67.65752 eV 2 --> A'' + e(146 -146) = 67.73620 eV 1 --> A' + e(147 -148) = 68.41769 eV 2 --> A' + e(147 -148) = 68.41769 eV 2 --> A'' + e(149 -150) = 68.57290 eV 2 --> A' + e(149 -150) = 68.57290 eV 2 --> A'' + e(151 -152) = 68.62358 eV 2 --> A' + e(151 -152) = 68.62358 eV 2 --> A'' + e(153 -153) = 69.09824 eV 1 --> A'' + e(154 -154) = 70.13728 eV 1 --> A'' + e(155 -156) = 70.47653 eV 2 --> A' + e(155 -156) = 70.47653 eV 2 --> A'' + e(157 -157) = 70.55973 eV 1 --> A' + e(158 -159) = 71.26289 eV 2 --> A' + e(158 -159) = 71.26289 eV 2 --> A'' + e(160 -160) = 71.88523 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09583, 0.50000, 0.09583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.66559 eV 2 --> 2 A' + e( 3 - 3) = -5.15110 eV 1 --> A' + e( 4 - 5) = -3.48401 eV 2 --> A' + e( 4 - 5) = -3.48401 eV 2 --> A'' + e( 6 - 6) = -1.94147 eV 1 --> A' + e( 7 - 8) = 0.23424 eV 2 --> A' + e( 7 - 8) = 0.23424 eV 2 --> A'' + e( 9 - 10) = 2.00322 eV 2 --> A' + e( 9 - 10) = 2.00322 eV 2 --> A'' + e( 11 - 11) = 3.28188 eV 1 --> A' + e( 12 - 12) = 4.55521 eV 1 --> A' + e( 13 - 14) = 4.69471 eV 2 --> A' + e( 13 - 14) = 4.69471 eV 2 --> A'' + e( 15 - 16) = 4.71467 eV 2 --> A' + e( 15 - 16) = 4.71467 eV 2 --> A'' + e( 17 - 18) = 5.87020 eV 2 --> A' + e( 17 - 18) = 5.87020 eV 2 --> A'' + e( 19 - 19) = 6.32150 eV 1 --> A' + e( 20 - 21) = 6.35275 eV 2 --> A' + e( 20 - 21) = 6.35275 eV 2 --> A'' + e( 22 - 22) = 7.30525 eV 1 --> A' + e( 23 - 24) = 7.62804 eV 2 --> 2 A' + e( 25 - 26) = 9.36213 eV 2 --> 2 A'' + e( 27 - 27) = 9.37296 eV 1 --> A'' + e( 28 - 29) = 9.65660 eV 2 --> A' + e( 28 - 29) = 9.65660 eV 2 --> A'' + e( 30 - 31) = 9.72247 eV 2 --> 2 A' + e( 32 - 32) = 11.36435 eV 1 --> A'' + e( 33 - 34) = 18.52789 eV 2 --> 2 A' + e( 35 - 35) = 20.45628 eV 1 --> A' + e( 36 - 36) = 21.98032 eV 1 --> A'' + e( 37 - 37) = 22.00181 eV 1 --> A' + e( 38 - 39) = 22.29669 eV 2 --> A' + e( 38 - 39) = 22.29669 eV 2 --> A'' + e( 40 - 41) = 22.37959 eV 2 --> A' + e( 40 - 41) = 22.37959 eV 2 --> A'' + e( 42 - 43) = 22.94759 eV 2 --> A' + e( 42 - 43) = 22.94759 eV 2 --> A'' + e( 44 - 44) = 24.00551 eV 1 --> A' + e( 45 - 46) = 24.02378 eV 2 --> A' + e( 45 - 46) = 24.02378 eV 2 --> A'' + e( 47 - 48) = 24.18345 eV 2 --> 2 A' + e( 49 - 50) = 24.73805 eV 2 --> 2 A' + e( 51 - 52) = 24.77741 eV 2 --> 2 A'' + e( 53 - 53) = 25.08889 eV 1 --> A'' + e( 54 - 55) = 26.11821 eV 2 --> A' + e( 54 - 55) = 26.11821 eV 2 --> A'' + e( 56 - 57) = 26.39089 eV 2 --> A' + e( 56 - 57) = 26.39089 eV 2 --> A'' + e( 58 - 59) = 26.62079 eV 2 --> A' + e( 58 - 59) = 26.62079 eV 2 --> A'' + e( 60 - 61) = 26.67802 eV 2 --> A' + e( 60 - 61) = 26.67802 eV 2 --> A'' + e( 62 - 62) = 27.07020 eV 1 --> A' + e( 63 - 63) = 27.49729 eV 1 --> A' + e( 64 - 64) = 27.89697 eV 1 --> A' + e( 65 - 65) = 30.74795 eV 1 --> A' + e( 66 - 67) = 32.89815 eV 2 --> A' + e( 66 - 67) = 32.89815 eV 2 --> A'' + e( 68 - 69) = 33.44876 eV 2 --> A' + e( 68 - 69) = 33.44876 eV 2 --> A'' + e( 70 - 70) = 33.61456 eV 1 --> A'' + e( 71 - 72) = 33.85830 eV 2 --> 2 A' + e( 73 - 73) = 34.36837 eV 1 --> A' + e( 74 - 75) = 35.00585 eV 2 --> A' + e( 74 - 75) = 35.00585 eV 2 --> A'' + e( 76 - 77) = 35.41101 eV 2 --> 2 A' + e( 78 - 78) = 35.77894 eV 1 --> A'' + e( 79 - 80) = 36.14823 eV 2 --> A' + e( 79 - 80) = 36.14823 eV 2 --> A'' + e( 81 - 81) = 37.42974 eV 1 --> A' + e( 82 - 82) = 38.40102 eV 1 --> A' + e( 83 - 84) = 38.95771 eV 2 --> A' + e( 83 - 84) = 38.95771 eV 2 --> A'' + e( 85 - 86) = 41.74377 eV 2 --> 2 A'' + e( 87 - 88) = 41.99843 eV 2 --> A' + e( 87 - 88) = 41.99843 eV 2 --> A'' + e( 89 - 90) = 44.07214 eV 2 --> 2 A' + e( 91 - 92) = 45.18429 eV 2 --> A' + e( 91 - 92) = 45.18429 eV 2 --> A'' + e( 93 - 93) = 46.57472 eV 1 --> A' + e( 94 - 95) = 46.71705 eV 2 --> A' + e( 94 - 95) = 46.71705 eV 2 --> A'' + e( 96 - 96) = 46.81823 eV 1 --> A' + e( 97 - 97) = 47.01213 eV 1 --> A' + e( 98 - 99) = 48.34473 eV 2 --> 2 A'' + e(100 -101) = 49.62436 eV 2 --> A' + e(100 -101) = 49.62436 eV 2 --> A'' + e(102 -103) = 51.61251 eV 2 --> 2 A' + e(104 -104) = 51.74893 eV 1 --> A' + e(105 -105) = 53.59044 eV 1 --> A' + e(106 -107) = 53.75439 eV 2 --> 2 A'' + e(108 -109) = 54.36635 eV 2 --> A' + e(108 -109) = 54.36635 eV 2 --> A'' + e(110 -111) = 54.39837 eV 2 --> A' + e(110 -111) = 54.39837 eV 2 --> A'' + e(112 -112) = 54.58144 eV 1 --> A'' + e(113 -114) = 54.97706 eV 2 --> 2 A' + e(115 -116) = 55.26009 eV 2 --> A' + e(115 -116) = 55.26009 eV 2 --> A'' + e(117 -117) = 56.02342 eV 1 --> A' + e(118 -119) = 56.31596 eV 2 --> A' + e(118 -119) = 56.31596 eV 2 --> A'' + e(120 -121) = 57.07999 eV 2 --> A' + e(120 -121) = 57.07999 eV 2 --> A'' + e(122 -122) = 57.16656 eV 1 --> A'' + e(123 -123) = 57.81125 eV 1 --> A' + e(124 -124) = 57.82631 eV 1 --> A' + e(125 -126) = 58.76944 eV 2 --> A' + e(125 -126) = 58.76944 eV 2 --> A'' + e(127 -128) = 58.92060 eV 2 --> 2 A' + e(129 -130) = 59.67388 eV 2 --> A' + e(129 -130) = 59.67388 eV 2 --> A'' + e(131 -131) = 60.15642 eV 1 --> A'' + e(132 -133) = 62.43177 eV 2 --> A' + e(132 -133) = 62.43177 eV 2 --> A'' + e(134 -134) = 63.66840 eV 1 --> A' + e(135 -136) = 64.06916 eV 2 --> A' + e(135 -136) = 64.06916 eV 2 --> A'' + e(137 -138) = 64.13905 eV 2 --> A' + e(137 -138) = 64.13905 eV 2 --> A'' + e(139 -140) = 64.47084 eV 2 --> 2 A' + e(141 -141) = 64.54121 eV 1 --> A'' + e(142 -143) = 67.30930 eV 2 --> 2 A'' + e(144 -145) = 67.70298 eV 2 --> A' + e(144 -145) = 67.70298 eV 2 --> A'' + e(146 -146) = 67.84553 eV 1 --> A' + e(147 -148) = 68.50572 eV 2 --> A' + e(147 -148) = 68.50572 eV 2 --> A'' + e(149 -150) = 68.51997 eV 2 --> A' + e(149 -150) = 68.51997 eV 2 --> A'' + e(151 -152) = 68.66155 eV 2 --> A' + e(151 -152) = 68.66155 eV 2 --> A'' + e(153 -153) = 69.17030 eV 1 --> A'' + e(154 -154) = 70.03233 eV 1 --> A'' + e(155 -156) = 70.40297 eV 2 --> A' + e(155 -156) = 70.40297 eV 2 --> A'' + e(157 -157) = 70.51697 eV 1 --> A' + e(158 -159) = 71.20916 eV 2 --> A' + e(158 -159) = 71.20916 eV 2 --> A'' + e(160 -160) = 71.83261 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 0.50000, 0.09167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.67953 eV 2 --> 2 A' + e( 3 - 3) = -5.09116 eV 1 --> A' + e( 4 - 5) = -3.49779 eV 2 --> A' + e( 4 - 5) = -3.49779 eV 2 --> A'' + e( 6 - 6) = -2.01745 eV 1 --> A' + e( 7 - 8) = 0.28403 eV 2 --> A' + e( 7 - 8) = 0.28403 eV 2 --> A'' + e( 9 - 10) = 2.00545 eV 2 --> A' + e( 9 - 10) = 2.00545 eV 2 --> A'' + e( 11 - 11) = 3.33671 eV 1 --> A' + e( 12 - 12) = 4.59892 eV 1 --> A' + e( 13 - 14) = 4.69126 eV 2 --> A' + e( 13 - 14) = 4.69126 eV 2 --> A'' + e( 15 - 16) = 4.69346 eV 2 --> A' + e( 15 - 16) = 4.69346 eV 2 --> A'' + e( 17 - 18) = 5.86171 eV 2 --> A' + e( 17 - 18) = 5.86171 eV 2 --> A'' + e( 19 - 19) = 6.24485 eV 1 --> A' + e( 20 - 21) = 6.28947 eV 2 --> A' + e( 20 - 21) = 6.28947 eV 2 --> A'' + e( 22 - 22) = 7.23348 eV 1 --> A' + e( 23 - 24) = 7.70569 eV 2 --> 2 A' + e( 25 - 26) = 9.35388 eV 2 --> 2 A'' + e( 27 - 27) = 9.41508 eV 1 --> A'' + e( 28 - 29) = 9.70549 eV 2 --> 2 A' + e( 30 - 31) = 9.71186 eV 2 --> A' + e( 30 - 31) = 9.71186 eV 2 --> A'' + e( 32 - 32) = 11.32320 eV 1 --> A'' + e( 33 - 34) = 18.47867 eV 2 --> 2 A' + e( 35 - 35) = 20.49694 eV 1 --> A' + e( 36 - 36) = 21.98574 eV 1 --> A' + e( 37 - 37) = 22.03908 eV 1 --> A'' + e( 38 - 39) = 22.22466 eV 2 --> A' + e( 38 - 39) = 22.22466 eV 2 --> A'' + e( 40 - 41) = 22.44967 eV 2 --> A' + e( 40 - 41) = 22.44967 eV 2 --> A'' + e( 42 - 43) = 22.99586 eV 2 --> A' + e( 42 - 43) = 22.99586 eV 2 --> A'' + e( 44 - 45) = 24.05320 eV 2 --> A' + e( 44 - 45) = 24.05320 eV 2 --> A'' + e( 46 - 46) = 24.08010 eV 1 --> A' + e( 47 - 48) = 24.14140 eV 2 --> 2 A' + e( 49 - 50) = 24.76096 eV 2 --> 2 A' + e( 51 - 52) = 24.79843 eV 2 --> 2 A'' + e( 53 - 53) = 25.01492 eV 1 --> A'' + e( 54 - 55) = 26.20448 eV 2 --> A' + e( 54 - 55) = 26.20448 eV 2 --> A'' + e( 56 - 57) = 26.33427 eV 2 --> A' + e( 56 - 57) = 26.33427 eV 2 --> A'' + e( 58 - 59) = 26.57413 eV 2 --> A' + e( 58 - 59) = 26.57413 eV 2 --> A'' + e( 60 - 61) = 26.62289 eV 2 --> A' + e( 60 - 61) = 26.62289 eV 2 --> A'' + e( 62 - 62) = 27.07320 eV 1 --> A' + e( 63 - 63) = 27.44510 eV 1 --> A' + e( 64 - 64) = 27.86803 eV 1 --> A' + e( 65 - 65) = 30.84459 eV 1 --> A' + e( 66 - 67) = 32.98506 eV 2 --> A' + e( 66 - 67) = 32.98506 eV 2 --> A'' + e( 68 - 69) = 33.41870 eV 2 --> A' + e( 68 - 69) = 33.41870 eV 2 --> A'' + e( 70 - 70) = 33.62750 eV 1 --> A'' + e( 71 - 72) = 33.83490 eV 2 --> 2 A' + e( 73 - 73) = 34.34153 eV 1 --> A' + e( 74 - 75) = 34.96611 eV 2 --> A' + e( 74 - 75) = 34.96611 eV 2 --> A'' + e( 76 - 77) = 35.42552 eV 2 --> 2 A' + e( 78 - 78) = 35.70103 eV 1 --> A'' + e( 79 - 80) = 36.10020 eV 2 --> A' + e( 79 - 80) = 36.10020 eV 2 --> A'' + e( 81 - 81) = 37.46700 eV 1 --> A' + e( 82 - 82) = 38.40243 eV 1 --> A' + e( 83 - 84) = 38.88668 eV 2 --> A' + e( 83 - 84) = 38.88668 eV 2 --> A'' + e( 85 - 86) = 41.82056 eV 2 --> 2 A'' + e( 87 - 88) = 42.07722 eV 2 --> A' + e( 87 - 88) = 42.07722 eV 2 --> A'' + e( 89 - 90) = 44.18547 eV 2 --> 2 A' + e( 91 - 92) = 45.17241 eV 2 --> A' + e( 91 - 92) = 45.17241 eV 2 --> A'' + e( 93 - 93) = 46.60925 eV 1 --> A' + e( 94 - 95) = 46.71709 eV 2 --> A' + e( 94 - 95) = 46.71709 eV 2 --> A'' + e( 96 - 96) = 46.80039 eV 1 --> A' + e( 97 - 97) = 47.11022 eV 1 --> A' + e( 98 - 99) = 48.19507 eV 2 --> 2 A'' + e(100 -101) = 49.60554 eV 2 --> A' + e(100 -101) = 49.60554 eV 2 --> A'' + e(102 -103) = 51.46349 eV 2 --> 2 A' + e(104 -104) = 51.65343 eV 1 --> A' + e(105 -105) = 53.59054 eV 1 --> A' + e(106 -107) = 53.81715 eV 2 --> 2 A'' + e(108 -109) = 54.42193 eV 2 --> A' + e(108 -109) = 54.42193 eV 2 --> A'' + e(110 -111) = 54.43471 eV 2 --> A' + e(110 -111) = 54.43471 eV 2 --> A'' + e(112 -112) = 54.63242 eV 1 --> A'' + e(113 -114) = 54.93811 eV 2 --> 2 A' + e(115 -116) = 55.32346 eV 2 --> A' + e(115 -116) = 55.32346 eV 2 --> A'' + e(117 -117) = 55.99947 eV 1 --> A' + e(118 -119) = 56.43088 eV 2 --> A' + e(118 -119) = 56.43088 eV 2 --> A'' + e(120 -121) = 57.00616 eV 2 --> A' + e(120 -121) = 57.00616 eV 2 --> A'' + e(122 -122) = 57.10820 eV 1 --> A'' + e(123 -123) = 57.70251 eV 1 --> A' + e(124 -124) = 57.71510 eV 1 --> A' + e(125 -126) = 58.81416 eV 2 --> A' + e(125 -126) = 58.81416 eV 2 --> A'' + e(127 -128) = 58.95713 eV 2 --> 2 A' + e(129 -130) = 59.58019 eV 2 --> A' + e(129 -130) = 59.58019 eV 2 --> A'' + e(131 -131) = 60.38753 eV 1 --> A'' + e(132 -133) = 62.36391 eV 2 --> A' + e(132 -133) = 62.36391 eV 2 --> A'' + e(134 -134) = 63.89505 eV 1 --> A' + e(135 -136) = 63.98814 eV 2 --> A' + e(135 -136) = 63.98814 eV 2 --> A'' + e(137 -138) = 64.12937 eV 2 --> A' + e(137 -138) = 64.12937 eV 2 --> A'' + e(139 -140) = 64.44846 eV 2 --> 2 A' + e(141 -141) = 64.61576 eV 1 --> A'' + e(142 -143) = 67.24698 eV 2 --> 2 A'' + e(144 -145) = 67.75458 eV 2 --> A' + e(144 -145) = 67.75458 eV 2 --> A'' + e(146 -146) = 67.95445 eV 1 --> A' + e(147 -148) = 68.44259 eV 2 --> A' + e(147 -148) = 68.44259 eV 2 --> A'' + e(149 -150) = 68.61787 eV 2 --> A' + e(149 -150) = 68.61787 eV 2 --> A'' + e(151 -152) = 68.70098 eV 2 --> A' + e(151 -152) = 68.70098 eV 2 --> A'' + e(153 -153) = 69.22942 eV 1 --> A'' + e(154 -154) = 69.92877 eV 1 --> A'' + e(155 -156) = 70.32774 eV 2 --> A' + e(155 -156) = 70.32774 eV 2 --> A'' + e(157 -157) = 70.47527 eV 1 --> A' + e(158 -159) = 71.15737 eV 2 --> A' + e(158 -159) = 71.15737 eV 2 --> A'' + e(160 -160) = 71.77306 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08750, 0.50000, 0.08750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.69285 eV 2 --> 2 A' + e( 3 - 3) = -5.03084 eV 1 --> A' + e( 4 - 5) = -3.51097 eV 2 --> A' + e( 4 - 5) = -3.51097 eV 2 --> A'' + e( 6 - 6) = -2.09342 eV 1 --> A' + e( 7 - 8) = 0.33408 eV 2 --> A' + e( 7 - 8) = 0.33408 eV 2 --> A'' + e( 9 - 10) = 2.00480 eV 2 --> A' + e( 9 - 10) = 2.00480 eV 2 --> A'' + e( 11 - 11) = 3.39208 eV 1 --> A' + e( 12 - 12) = 4.64361 eV 1 --> A' + e( 13 - 14) = 4.67160 eV 2 --> A' + e( 13 - 14) = 4.67160 eV 2 --> A'' + e( 15 - 16) = 4.69214 eV 2 --> A' + e( 15 - 16) = 4.69214 eV 2 --> A'' + e( 17 - 18) = 5.85357 eV 2 --> A' + e( 17 - 18) = 5.85357 eV 2 --> A'' + e( 19 - 19) = 6.16817 eV 1 --> A' + e( 20 - 21) = 6.22652 eV 2 --> A' + e( 20 - 21) = 6.22652 eV 2 --> A'' + e( 22 - 22) = 7.16209 eV 1 --> A' + e( 23 - 24) = 7.78198 eV 2 --> 2 A' + e( 25 - 26) = 9.34597 eV 2 --> 2 A'' + e( 27 - 27) = 9.45739 eV 1 --> A'' + e( 28 - 29) = 9.68801 eV 2 --> 2 A' + e( 30 - 31) = 9.76556 eV 2 --> A' + e( 30 - 31) = 9.76556 eV 2 --> A'' + e( 32 - 32) = 11.28181 eV 1 --> A'' + e( 33 - 34) = 18.43059 eV 2 --> 2 A' + e( 35 - 35) = 20.53767 eV 1 --> A' + e( 36 - 36) = 21.96693 eV 1 --> A' + e( 37 - 37) = 22.09832 eV 1 --> A'' + e( 38 - 39) = 22.15464 eV 2 --> A' + e( 38 - 39) = 22.15464 eV 2 --> A'' + e( 40 - 41) = 22.51890 eV 2 --> A' + e( 40 - 41) = 22.51890 eV 2 --> A'' + e( 42 - 43) = 23.04470 eV 2 --> A' + e( 42 - 43) = 23.04470 eV 2 --> A'' + e( 44 - 45) = 24.08173 eV 2 --> A' + e( 44 - 45) = 24.08173 eV 2 --> A'' + e( 46 - 47) = 24.10112 eV 2 --> 2 A' + e( 48 - 48) = 24.15504 eV 1 --> A' + e( 49 - 50) = 24.78324 eV 2 --> 2 A' + e( 51 - 52) = 24.81859 eV 2 --> 2 A'' + e( 53 - 53) = 24.94109 eV 1 --> A'' + e( 54 - 55) = 26.27817 eV 2 --> A' + e( 54 - 55) = 26.27817 eV 2 --> A'' + e( 56 - 57) = 26.28932 eV 2 --> A' + e( 56 - 57) = 26.28932 eV 2 --> A'' + e( 58 - 59) = 26.52776 eV 2 --> A' + e( 58 - 59) = 26.52776 eV 2 --> A'' + e( 60 - 61) = 26.56806 eV 2 --> A' + e( 60 - 61) = 26.56806 eV 2 --> A'' + e( 62 - 62) = 27.07678 eV 1 --> A' + e( 63 - 63) = 27.38824 eV 1 --> A' + e( 64 - 64) = 27.83938 eV 1 --> A' + e( 65 - 65) = 30.94485 eV 1 --> A' + e( 66 - 67) = 33.07212 eV 2 --> A' + e( 66 - 67) = 33.07212 eV 2 --> A'' + e( 68 - 69) = 33.38983 eV 2 --> A' + e( 68 - 69) = 33.38983 eV 2 --> A'' + e( 70 - 70) = 33.64211 eV 1 --> A'' + e( 71 - 72) = 33.81239 eV 2 --> 2 A' + e( 73 - 73) = 34.31187 eV 1 --> A' + e( 74 - 75) = 34.92564 eV 2 --> A' + e( 74 - 75) = 34.92564 eV 2 --> A'' + e( 76 - 77) = 35.43944 eV 2 --> 2 A' + e( 78 - 78) = 35.62434 eV 1 --> A'' + e( 79 - 80) = 36.05119 eV 2 --> A' + e( 79 - 80) = 36.05119 eV 2 --> A'' + e( 81 - 81) = 37.50235 eV 1 --> A' + e( 82 - 82) = 38.40281 eV 1 --> A' + e( 83 - 84) = 38.81909 eV 2 --> A' + e( 83 - 84) = 38.81909 eV 2 --> A'' + e( 85 - 86) = 41.89804 eV 2 --> 2 A'' + e( 87 - 88) = 42.15689 eV 2 --> A' + e( 87 - 88) = 42.15689 eV 2 --> A'' + e( 89 - 90) = 44.29901 eV 2 --> 2 A' + e( 91 - 92) = 45.15533 eV 2 --> A' + e( 91 - 92) = 45.15533 eV 2 --> A'' + e( 93 - 93) = 46.63999 eV 1 --> A' + e( 94 - 95) = 46.71696 eV 2 --> A' + e( 94 - 95) = 46.71696 eV 2 --> A'' + e( 96 - 96) = 46.78363 eV 1 --> A' + e( 97 - 97) = 47.20913 eV 1 --> A' + e( 98 - 99) = 48.04783 eV 2 --> 2 A'' + e(100 -101) = 49.58773 eV 2 --> A' + e(100 -101) = 49.58773 eV 2 --> A'' + e(102 -103) = 51.31522 eV 2 --> 2 A' + e(104 -104) = 51.55750 eV 1 --> A' + e(105 -105) = 53.59745 eV 1 --> A' + e(106 -107) = 53.87801 eV 2 --> 2 A'' + e(108 -109) = 54.44713 eV 2 --> A' + e(108 -109) = 54.44713 eV 2 --> A'' + e(110 -111) = 54.50677 eV 2 --> A' + e(110 -111) = 54.50677 eV 2 --> A'' + e(112 -112) = 54.68375 eV 1 --> A'' + e(113 -114) = 54.90152 eV 2 --> 2 A' + e(115 -116) = 55.38513 eV 2 --> A' + e(115 -116) = 55.38513 eV 2 --> A'' + e(117 -117) = 55.97301 eV 1 --> A' + e(118 -119) = 56.54787 eV 2 --> A' + e(118 -119) = 56.54787 eV 2 --> A'' + e(120 -121) = 56.93307 eV 2 --> A' + e(120 -121) = 56.93307 eV 2 --> A'' + e(122 -122) = 57.04978 eV 1 --> A'' + e(123 -123) = 57.59639 eV 1 --> A' + e(124 -124) = 57.60177 eV 1 --> A' + e(125 -126) = 58.84553 eV 2 --> A' + e(125 -126) = 58.84553 eV 2 --> A'' + e(127 -128) = 58.99150 eV 2 --> 2 A' + e(129 -130) = 59.49494 eV 2 --> A' + e(129 -130) = 59.49494 eV 2 --> A'' + e(131 -131) = 60.61801 eV 1 --> A'' + e(132 -133) = 62.29782 eV 2 --> A' + e(132 -133) = 62.29782 eV 2 --> A'' + e(134 -135) = 63.83668 eV 2 --> A' + e(134 -135) = 63.83668 eV 2 --> A'' + e(136 -136) = 64.12148 eV 1 --> A' + e(137 -138) = 64.18788 eV 2 --> A' + e(137 -138) = 64.18788 eV 2 --> A'' + e(139 -140) = 64.42716 eV 2 --> 2 A' + e(141 -141) = 64.68834 eV 1 --> A'' + e(142 -143) = 67.18642 eV 2 --> 2 A'' + e(144 -145) = 67.81140 eV 2 --> A' + e(144 -145) = 67.81140 eV 2 --> A'' + e(146 -146) = 68.06253 eV 1 --> A' + e(147 -148) = 68.38391 eV 2 --> A' + e(147 -148) = 68.38391 eV 2 --> A'' + e(149 -150) = 68.71136 eV 2 --> A' + e(149 -150) = 68.71136 eV 2 --> A'' + e(151 -152) = 68.74042 eV 2 --> A' + e(151 -152) = 68.74042 eV 2 --> A'' + e(153 -153) = 69.27475 eV 1 --> A'' + e(154 -154) = 69.82667 eV 1 --> A'' + e(155 -156) = 70.25091 eV 2 --> A' + e(155 -156) = 70.25091 eV 2 --> A'' + e(157 -157) = 70.43450 eV 1 --> A' + e(158 -159) = 71.10732 eV 2 --> A' + e(158 -159) = 71.10732 eV 2 --> A'' + e(160 -160) = 71.70634 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.50000, 0.08333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.70555 eV 2 --> 2 A' + e( 3 - 3) = -4.96983 eV 1 --> A' + e( 4 - 5) = -3.52353 eV 2 --> A' + e( 4 - 5) = -3.52353 eV 2 --> A'' + e( 6 - 6) = -2.16938 eV 1 --> A' + e( 7 - 8) = 0.38437 eV 2 --> A' + e( 7 - 8) = 0.38437 eV 2 --> A'' + e( 9 - 10) = 2.00119 eV 2 --> A' + e( 9 - 10) = 2.00119 eV 2 --> A'' + e( 11 - 11) = 3.44656 eV 1 --> A' + e( 12 - 13) = 4.65576 eV 2 --> A' + e( 12 - 13) = 4.65576 eV 2 --> A'' + e( 14 - 14) = 4.68768 eV 1 --> A' + e( 15 - 16) = 4.69078 eV 2 --> A' + e( 15 - 16) = 4.69078 eV 2 --> A'' + e( 17 - 18) = 5.84579 eV 2 --> A' + e( 17 - 18) = 5.84579 eV 2 --> A'' + e( 19 - 19) = 6.09237 eV 1 --> A' + e( 20 - 21) = 6.16394 eV 2 --> A' + e( 20 - 21) = 6.16394 eV 2 --> A'' + e( 22 - 22) = 7.09110 eV 1 --> A' + e( 23 - 24) = 7.85686 eV 2 --> 2 A' + e( 25 - 26) = 9.33841 eV 2 --> 2 A'' + e( 27 - 27) = 9.49926 eV 1 --> A'' + e( 28 - 29) = 9.67003 eV 2 --> 2 A' + e( 30 - 31) = 9.81759 eV 2 --> A' + e( 30 - 31) = 9.81759 eV 2 --> A'' + e( 32 - 32) = 11.24018 eV 1 --> A'' + e( 33 - 34) = 18.38376 eV 2 --> 2 A' + e( 35 - 35) = 20.57728 eV 1 --> A' + e( 36 - 36) = 21.94836 eV 1 --> A' + e( 37 - 38) = 22.08678 eV 2 --> A' + e( 37 - 38) = 22.08678 eV 2 --> A'' + e( 39 - 39) = 22.15804 eV 1 --> A'' + e( 40 - 41) = 22.58717 eV 2 --> A' + e( 40 - 41) = 22.58717 eV 2 --> A'' + e( 42 - 43) = 23.09407 eV 2 --> A' + e( 42 - 43) = 23.09407 eV 2 --> A'' + e( 44 - 45) = 24.06265 eV 2 --> 2 A' + e( 46 - 47) = 24.10920 eV 2 --> A' + e( 46 - 47) = 24.10920 eV 2 --> A'' + e( 48 - 48) = 24.23033 eV 1 --> A' + e( 49 - 50) = 24.80478 eV 2 --> 2 A' + e( 51 - 52) = 24.83787 eV 2 --> 2 A'' + e( 53 - 53) = 24.86623 eV 1 --> A'' + e( 54 - 55) = 26.22284 eV 2 --> A' + e( 54 - 55) = 26.22284 eV 2 --> A'' + e( 56 - 57) = 26.37249 eV 2 --> A' + e( 56 - 57) = 26.37249 eV 2 --> A'' + e( 58 - 59) = 26.48173 eV 2 --> A' + e( 58 - 59) = 26.48173 eV 2 --> A'' + e( 60 - 61) = 26.51361 eV 2 --> A' + e( 60 - 61) = 26.51361 eV 2 --> A'' + e( 62 - 62) = 27.08127 eV 1 --> A' + e( 63 - 63) = 27.32495 eV 1 --> A' + e( 64 - 64) = 27.80865 eV 1 --> A' + e( 65 - 65) = 31.04481 eV 1 --> A' + e( 66 - 67) = 33.15922 eV 2 --> A' + e( 66 - 67) = 33.15922 eV 2 --> A'' + e( 68 - 69) = 33.36218 eV 2 --> A' + e( 68 - 69) = 33.36218 eV 2 --> A'' + e( 70 - 70) = 33.65835 eV 1 --> A'' + e( 71 - 72) = 33.79080 eV 2 --> 2 A' + e( 73 - 73) = 34.28008 eV 1 --> A' + e( 74 - 75) = 34.88460 eV 2 --> A' + e( 74 - 75) = 34.88460 eV 2 --> A'' + e( 76 - 77) = 35.45275 eV 2 --> 2 A' + e( 78 - 78) = 35.54874 eV 1 --> A'' + e( 79 - 80) = 36.00119 eV 2 --> A' + e( 79 - 80) = 36.00119 eV 2 --> A'' + e( 81 - 81) = 37.53926 eV 1 --> A' + e( 82 - 82) = 38.39845 eV 1 --> A' + e( 83 - 84) = 38.75494 eV 2 --> A' + e( 83 - 84) = 38.75494 eV 2 --> A'' + e( 85 - 86) = 41.97608 eV 2 --> 2 A'' + e( 87 - 88) = 42.23740 eV 2 --> A' + e( 87 - 88) = 42.23740 eV 2 --> A'' + e( 89 - 90) = 44.41261 eV 2 --> 2 A' + e( 91 - 92) = 45.13320 eV 2 --> A' + e( 91 - 92) = 45.13320 eV 2 --> A'' + e( 93 - 93) = 46.66703 eV 1 --> A' + e( 94 - 95) = 46.71667 eV 2 --> A' + e( 94 - 95) = 46.71667 eV 2 --> A'' + e( 96 - 96) = 46.76763 eV 1 --> A' + e( 97 - 97) = 47.30894 eV 1 --> A' + e( 98 - 99) = 47.90317 eV 2 --> 2 A'' + e(100 -101) = 49.57093 eV 2 --> A' + e(100 -101) = 49.57093 eV 2 --> A'' + e(102 -103) = 51.16796 eV 2 --> 2 A' + e(104 -104) = 51.46070 eV 1 --> A' + e(105 -105) = 53.61127 eV 1 --> A' + e(106 -107) = 53.93687 eV 2 --> 2 A'' + e(108 -109) = 54.47392 eV 2 --> A' + e(108 -109) = 54.47392 eV 2 --> A'' + e(110 -111) = 54.58260 eV 2 --> A' + e(110 -111) = 54.58260 eV 2 --> A'' + e(112 -112) = 54.73408 eV 1 --> A'' + e(113 -114) = 54.86717 eV 2 --> 2 A' + e(115 -116) = 55.44499 eV 2 --> A' + e(115 -116) = 55.44499 eV 2 --> A'' + e(117 -117) = 55.95330 eV 1 --> A' + e(118 -119) = 56.66664 eV 2 --> A' + e(118 -119) = 56.66664 eV 2 --> A'' + e(120 -121) = 56.86075 eV 2 --> A' + e(120 -121) = 56.86075 eV 2 --> A'' + e(122 -122) = 56.99132 eV 1 --> A'' + e(123 -123) = 57.48274 eV 1 --> A' + e(124 -124) = 57.49008 eV 1 --> A' + e(125 -126) = 58.85786 eV 2 --> A' + e(125 -126) = 58.85786 eV 2 --> A'' + e(127 -128) = 59.02379 eV 2 --> 2 A' + e(129 -130) = 59.42379 eV 2 --> A' + e(129 -130) = 59.42379 eV 2 --> A'' + e(131 -131) = 60.84772 eV 1 --> A'' + e(132 -133) = 62.23358 eV 2 --> A' + e(132 -133) = 62.23358 eV 2 --> A'' + e(134 -135) = 63.68517 eV 2 --> A' + e(134 -135) = 63.68517 eV 2 --> A'' + e(136 -137) = 64.24446 eV 2 --> A' + e(136 -137) = 64.24446 eV 2 --> A'' + e(138 -138) = 64.34798 eV 1 --> A' + e(139 -140) = 64.40693 eV 2 --> 2 A' + e(141 -141) = 64.75858 eV 1 --> A'' + e(142 -143) = 67.12773 eV 2 --> 2 A'' + e(144 -145) = 67.87304 eV 2 --> A' + e(144 -145) = 67.87304 eV 2 --> A'' + e(146 -146) = 68.16826 eV 1 --> A' + e(147 -148) = 68.33004 eV 2 --> A' + e(147 -148) = 68.33004 eV 2 --> A'' + e(149 -150) = 68.77977 eV 2 --> A' + e(149 -150) = 68.77977 eV 2 --> A'' + e(151 -152) = 68.80042 eV 2 --> A' + e(151 -152) = 68.80042 eV 2 --> A'' + e(153 -153) = 69.30365 eV 1 --> A'' + e(154 -154) = 69.72613 eV 1 --> A'' + e(155 -156) = 70.17258 eV 2 --> A' + e(155 -156) = 70.17258 eV 2 --> A'' + e(157 -157) = 70.39474 eV 1 --> A' + e(158 -159) = 71.05900 eV 2 --> A' + e(158 -159) = 71.05900 eV 2 --> A'' + e(160 -160) = 71.62841 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07917, 0.50000, 0.07917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.71764 eV 2 --> 2 A' + e( 3 - 3) = -4.90830 eV 1 --> A' + e( 4 - 5) = -3.53547 eV 2 --> A' + e( 4 - 5) = -3.53547 eV 2 --> A'' + e( 6 - 6) = -2.24526 eV 1 --> A' + e( 7 - 8) = 0.43474 eV 2 --> A' + e( 7 - 8) = 0.43474 eV 2 --> A'' + e( 9 - 10) = 1.99455 eV 2 --> A' + e( 9 - 10) = 1.99455 eV 2 --> A'' + e( 11 - 11) = 3.50295 eV 1 --> A' + e( 12 - 13) = 4.64296 eV 2 --> A' + e( 12 - 13) = 4.64296 eV 2 --> A'' + e( 14 - 15) = 4.68938 eV 2 --> A' + e( 14 - 15) = 4.68938 eV 2 --> A'' + e( 16 - 16) = 4.73422 eV 1 --> A' + e( 17 - 18) = 5.83837 eV 2 --> A' + e( 17 - 18) = 5.83837 eV 2 --> A'' + e( 19 - 19) = 6.01701 eV 1 --> A' + e( 20 - 21) = 6.10157 eV 2 --> A' + e( 20 - 21) = 6.10157 eV 2 --> A'' + e( 22 - 22) = 7.02053 eV 1 --> A' + e( 23 - 24) = 7.93026 eV 2 --> 2 A' + e( 25 - 26) = 9.33120 eV 2 --> 2 A'' + e( 27 - 27) = 9.54191 eV 1 --> A'' + e( 28 - 29) = 9.65150 eV 2 --> 2 A' + e( 30 - 31) = 9.86787 eV 2 --> A' + e( 30 - 31) = 9.86787 eV 2 --> A'' + e( 32 - 32) = 11.19833 eV 1 --> A'' + e( 33 - 34) = 18.33829 eV 2 --> 2 A' + e( 35 - 35) = 20.61806 eV 1 --> A' + e( 36 - 36) = 21.92858 eV 1 --> A' + e( 37 - 38) = 22.02125 eV 2 --> A' + e( 37 - 38) = 22.02125 eV 2 --> A'' + e( 39 - 39) = 22.21822 eV 1 --> A'' + e( 40 - 41) = 22.65436 eV 2 --> A' + e( 40 - 41) = 22.65436 eV 2 --> A'' + e( 42 - 43) = 23.14371 eV 2 --> A' + e( 42 - 43) = 23.14371 eV 2 --> A'' + e( 44 - 45) = 24.02603 eV 2 --> 2 A' + e( 46 - 47) = 24.13479 eV 2 --> A' + e( 46 - 47) = 24.13479 eV 2 --> A'' + e( 48 - 48) = 24.30597 eV 1 --> A' + e( 49 - 49) = 24.79273 eV 1 --> A'' + e( 50 - 51) = 24.82554 eV 2 --> 2 A' + e( 52 - 53) = 24.85628 eV 2 --> 2 A'' + e( 54 - 55) = 26.16578 eV 2 --> A' + e( 54 - 55) = 26.16578 eV 2 --> A'' + e( 56 - 57) = 26.43575 eV 2 --> A' + e( 56 - 57) = 26.43575 eV 2 --> A'' + e( 58 - 59) = 26.45374 eV 2 --> A' + e( 58 - 59) = 26.45374 eV 2 --> A'' + e( 60 - 61) = 26.45966 eV 2 --> A' + e( 60 - 61) = 26.45966 eV 2 --> A'' + e( 62 - 62) = 27.08652 eV 1 --> A' + e( 63 - 63) = 27.26076 eV 1 --> A' + e( 64 - 64) = 27.78063 eV 1 --> A' + e( 65 - 65) = 31.15000 eV 1 --> A' + e( 66 - 67) = 33.24327 eV 2 --> A' + e( 66 - 67) = 33.24327 eV 2 --> A'' + e( 68 - 69) = 33.33575 eV 2 --> A' + e( 68 - 69) = 33.33575 eV 2 --> A'' + e( 70 - 70) = 33.67624 eV 1 --> A'' + e( 71 - 72) = 33.77014 eV 2 --> 2 A' + e( 73 - 73) = 34.24574 eV 1 --> A' + e( 74 - 75) = 34.84319 eV 2 --> A' + e( 74 - 75) = 34.84319 eV 2 --> A'' + e( 76 - 77) = 35.46545 eV 2 --> 2 A' + e( 78 - 78) = 35.47454 eV 1 --> A'' + e( 79 - 80) = 35.94885 eV 2 --> A' + e( 79 - 80) = 35.94885 eV 2 --> A'' + e( 81 - 81) = 37.57592 eV 1 --> A' + e( 82 - 82) = 38.39672 eV 1 --> A' + e( 83 - 84) = 38.69426 eV 2 --> A' + e( 83 - 84) = 38.69426 eV 2 --> A'' + e( 85 - 86) = 42.05454 eV 2 --> 2 A'' + e( 87 - 88) = 42.31712 eV 2 --> A' + e( 87 - 88) = 42.31712 eV 2 --> A'' + e( 89 - 90) = 44.52611 eV 2 --> 2 A' + e( 91 - 92) = 45.10581 eV 2 --> A' + e( 91 - 92) = 45.10581 eV 2 --> A'' + e( 93 - 93) = 46.69045 eV 1 --> A' + e( 94 - 95) = 46.71625 eV 2 --> A' + e( 94 - 95) = 46.71625 eV 2 --> A'' + e( 96 - 96) = 46.75312 eV 1 --> A' + e( 97 - 97) = 47.40957 eV 1 --> A' + e( 98 - 99) = 47.76124 eV 2 --> 2 A'' + e(100 -101) = 49.55510 eV 2 --> A' + e(100 -101) = 49.55510 eV 2 --> A'' + e(102 -103) = 51.02197 eV 2 --> 2 A' + e(104 -104) = 51.36380 eV 1 --> A' + e(105 -105) = 53.63189 eV 1 --> A' + e(106 -107) = 53.99363 eV 2 --> 2 A'' + e(108 -109) = 54.50222 eV 2 --> A' + e(108 -109) = 54.50222 eV 2 --> A'' + e(110 -111) = 54.66214 eV 2 --> A' + e(110 -111) = 54.66214 eV 2 --> A'' + e(112 -112) = 54.78604 eV 1 --> A'' + e(113 -114) = 54.83496 eV 2 --> 2 A' + e(115 -116) = 55.50292 eV 2 --> A' + e(115 -116) = 55.50292 eV 2 --> A'' + e(117 -117) = 55.93576 eV 1 --> A' + e(118 -119) = 56.78685 eV 2 --> A' + e(118 -119) = 56.78685 eV 2 --> A'' + e(120 -121) = 56.78926 eV 2 --> A' + e(120 -121) = 56.78926 eV 2 --> A'' + e(122 -122) = 56.93284 eV 1 --> A'' + e(123 -123) = 57.36581 eV 1 --> A' + e(124 -124) = 57.38952 eV 1 --> A' + e(125 -126) = 58.84357 eV 2 --> A' + e(125 -126) = 58.84357 eV 2 --> A'' + e(127 -128) = 59.05406 eV 2 --> 2 A' + e(129 -130) = 59.37326 eV 2 --> A' + e(129 -130) = 59.37326 eV 2 --> A'' + e(131 -131) = 61.07651 eV 1 --> A'' + e(132 -133) = 62.17108 eV 2 --> A' + e(132 -133) = 62.17108 eV 2 --> A'' + e(134 -135) = 63.53356 eV 2 --> A' + e(134 -135) = 63.53356 eV 2 --> A'' + e(136 -137) = 64.29892 eV 2 --> A' + e(136 -137) = 64.29892 eV 2 --> A'' + e(138 -139) = 64.38775 eV 2 --> 2 A' + e(140 -140) = 64.57429 eV 1 --> A' + e(141 -141) = 64.82657 eV 1 --> A'' + e(142 -143) = 67.07101 eV 2 --> 2 A'' + e(144 -145) = 67.93856 eV 2 --> A' + e(144 -145) = 67.93856 eV 2 --> A'' + e(146 -146) = 68.27341 eV 1 --> A' + e(147 -148) = 68.28134 eV 2 --> A' + e(147 -148) = 68.28134 eV 2 --> A'' + e(149 -150) = 68.81812 eV 2 --> A' + e(149 -150) = 68.81812 eV 2 --> A'' + e(151 -152) = 68.88503 eV 2 --> A' + e(151 -152) = 68.88503 eV 2 --> A'' + e(153 -153) = 69.31969 eV 1 --> A'' + e(154 -154) = 69.62723 eV 1 --> A'' + e(155 -156) = 70.09285 eV 2 --> A' + e(155 -156) = 70.09285 eV 2 --> A'' + e(157 -157) = 70.35586 eV 1 --> A' + e(158 -159) = 71.00945 eV 2 --> A' + e(158 -159) = 71.00945 eV 2 --> A'' + e(160 -160) = 71.54668 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.50000, 0.07500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.72898 eV 2 --> 2 A' + e( 3 - 3) = -4.84624 eV 1 --> A' + e( 4 - 5) = -3.54681 eV 2 --> A' + e( 4 - 5) = -3.54681 eV 2 --> A'' + e( 6 - 6) = -2.32104 eV 1 --> A' + e( 7 - 8) = 0.48545 eV 2 --> A' + e( 7 - 8) = 0.48545 eV 2 --> A'' + e( 9 - 10) = 1.98489 eV 2 --> A' + e( 9 - 10) = 1.98489 eV 2 --> A'' + e( 11 - 11) = 3.55986 eV 1 --> A' + e( 12 - 13) = 4.63488 eV 2 --> A' + e( 12 - 13) = 4.63488 eV 2 --> A'' + e( 14 - 15) = 4.68797 eV 2 --> A' + e( 14 - 15) = 4.68797 eV 2 --> A'' + e( 16 - 16) = 4.78167 eV 1 --> A' + e( 17 - 18) = 5.83131 eV 2 --> A' + e( 17 - 18) = 5.83131 eV 2 --> A'' + e( 19 - 19) = 5.94207 eV 1 --> A' + e( 20 - 21) = 6.03981 eV 2 --> A' + e( 20 - 21) = 6.03981 eV 2 --> A'' + e( 22 - 22) = 6.95036 eV 1 --> A' + e( 23 - 24) = 8.00279 eV 2 --> 2 A' + e( 25 - 26) = 9.32564 eV 2 --> 2 A'' + e( 27 - 27) = 9.58472 eV 1 --> A'' + e( 28 - 29) = 9.63341 eV 2 --> 2 A' + e( 30 - 31) = 9.91630 eV 2 --> A' + e( 30 - 31) = 9.91630 eV 2 --> A'' + e( 32 - 32) = 11.15627 eV 1 --> A'' + e( 33 - 34) = 18.29441 eV 2 --> 2 A' + e( 35 - 35) = 20.65884 eV 1 --> A' + e( 36 - 36) = 21.90761 eV 1 --> A' + e( 37 - 38) = 21.95819 eV 2 --> A' + e( 37 - 38) = 21.95819 eV 2 --> A'' + e( 39 - 39) = 22.27888 eV 1 --> A'' + e( 40 - 41) = 22.72033 eV 2 --> A' + e( 40 - 41) = 22.72033 eV 2 --> A'' + e( 42 - 43) = 23.19400 eV 2 --> A' + e( 42 - 43) = 23.19400 eV 2 --> A'' + e( 44 - 45) = 23.99261 eV 2 --> 2 A' + e( 46 - 47) = 24.15961 eV 2 --> A' + e( 46 - 47) = 24.15961 eV 2 --> A'' + e( 48 - 48) = 24.38194 eV 1 --> A' + e( 49 - 49) = 24.71942 eV 1 --> A'' + e( 50 - 51) = 24.84833 eV 2 --> 2 A' + e( 52 - 53) = 24.87502 eV 2 --> 2 A'' + e( 54 - 55) = 26.11280 eV 2 --> A' + e( 54 - 55) = 26.11280 eV 2 --> A'' + e( 56 - 57) = 26.39052 eV 2 --> A' + e( 56 - 57) = 26.39052 eV 2 --> A'' + e( 58 - 59) = 26.40634 eV 2 --> A' + e( 58 - 59) = 26.40634 eV 2 --> A'' + e( 60 - 61) = 26.53285 eV 2 --> A' + e( 60 - 61) = 26.53285 eV 2 --> A'' + e( 62 - 62) = 27.09254 eV 1 --> A' + e( 63 - 63) = 27.19371 eV 1 --> A' + e( 64 - 64) = 27.75293 eV 1 --> A' + e( 65 - 65) = 31.25678 eV 1 --> A' + e( 66 - 67) = 33.31058 eV 2 --> A' + e( 66 - 67) = 33.31058 eV 2 --> A'' + e( 68 - 69) = 33.33002 eV 2 --> A' + e( 68 - 69) = 33.33002 eV 2 --> A'' + e( 70 - 70) = 33.69575 eV 1 --> A'' + e( 71 - 72) = 33.75378 eV 2 --> 2 A' + e( 73 - 73) = 34.20883 eV 1 --> A' + e( 74 - 75) = 34.80160 eV 2 --> A' + e( 74 - 75) = 34.80160 eV 2 --> A'' + e( 76 - 76) = 35.40160 eV 1 --> A'' + e( 77 - 78) = 35.47864 eV 2 --> 2 A' + e( 79 - 80) = 35.89682 eV 2 --> A' + e( 79 - 80) = 35.89682 eV 2 --> A'' + e( 81 - 81) = 37.61228 eV 1 --> A' + e( 82 - 82) = 38.39391 eV 1 --> A' + e( 83 - 84) = 38.63705 eV 2 --> A' + e( 83 - 84) = 38.63705 eV 2 --> A'' + e( 85 - 86) = 42.13332 eV 2 --> 2 A'' + e( 87 - 88) = 42.39911 eV 2 --> A' + e( 87 - 88) = 42.39911 eV 2 --> A'' + e( 89 - 90) = 44.63956 eV 2 --> 2 A' + e( 91 - 92) = 45.07405 eV 2 --> A' + e( 91 - 92) = 45.07405 eV 2 --> A'' + e( 93 - 93) = 46.71036 eV 1 --> A' + e( 94 - 95) = 46.71571 eV 2 --> A' + e( 94 - 95) = 46.71571 eV 2 --> A'' + e( 96 - 96) = 46.73979 eV 1 --> A' + e( 97 - 97) = 47.51097 eV 1 --> A' + e( 98 - 99) = 47.62278 eV 2 --> 2 A'' + e(100 -101) = 49.54022 eV 2 --> A' + e(100 -101) = 49.54022 eV 2 --> A'' + e(102 -103) = 50.87786 eV 2 --> 2 A' + e(104 -104) = 51.26637 eV 1 --> A' + e(105 -105) = 53.65924 eV 1 --> A' + e(106 -107) = 54.04865 eV 2 --> 2 A'' + e(108 -109) = 54.53196 eV 2 --> A' + e(108 -109) = 54.53196 eV 2 --> A'' + e(110 -111) = 54.74553 eV 2 --> A' + e(110 -111) = 54.74553 eV 2 --> A'' + e(112 -113) = 54.80569 eV 2 --> 2 A' + e(114 -114) = 54.83833 eV 1 --> A'' + e(115 -116) = 55.55880 eV 2 --> A' + e(115 -116) = 55.55880 eV 2 --> A'' + e(117 -117) = 55.92046 eV 1 --> A' + e(118 -119) = 56.71866 eV 2 --> A' + e(118 -119) = 56.71866 eV 2 --> A'' + e(120 -120) = 56.87433 eV 1 --> A'' + e(121 -122) = 56.90848 eV 2 --> A' + e(121 -122) = 56.90848 eV 2 --> A'' + e(123 -123) = 57.24734 eV 1 --> A' + e(124 -124) = 57.29188 eV 1 --> A' + e(125 -126) = 58.80108 eV 2 --> A' + e(125 -126) = 58.80108 eV 2 --> A'' + e(127 -128) = 59.08240 eV 2 --> 2 A' + e(129 -130) = 59.34685 eV 2 --> A' + e(129 -130) = 59.34685 eV 2 --> A'' + e(131 -131) = 61.30421 eV 1 --> A'' + e(132 -133) = 62.11076 eV 2 --> A' + e(132 -133) = 62.11076 eV 2 --> A'' + e(134 -135) = 63.38355 eV 2 --> A' + e(134 -135) = 63.38355 eV 2 --> A'' + e(136 -137) = 64.35102 eV 2 --> A' + e(136 -137) = 64.35102 eV 2 --> A'' + e(138 -139) = 64.37143 eV 2 --> 2 A' + e(140 -140) = 64.80034 eV 1 --> A' + e(141 -141) = 64.89184 eV 1 --> A'' + e(142 -143) = 67.01643 eV 2 --> 2 A'' + e(144 -145) = 68.00857 eV 2 --> A' + e(144 -145) = 68.00857 eV 2 --> A'' + e(146 -147) = 68.23813 eV 2 --> A' + e(146 -147) = 68.23813 eV 2 --> A'' + e(148 -148) = 68.37649 eV 1 --> A' + e(149 -150) = 68.85699 eV 2 --> A' + e(149 -150) = 68.85699 eV 2 --> A'' + e(151 -152) = 68.96519 eV 2 --> A' + e(151 -152) = 68.96519 eV 2 --> A'' + e(153 -153) = 69.32083 eV 1 --> A'' + e(154 -154) = 69.53011 eV 1 --> A'' + e(155 -156) = 70.01188 eV 2 --> A' + e(155 -156) = 70.01188 eV 2 --> A'' + e(157 -157) = 70.31779 eV 1 --> A' + e(158 -159) = 70.96458 eV 2 --> A' + e(158 -159) = 70.96458 eV 2 --> A'' + e(160 -160) = 71.45735 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07083, 0.50000, 0.07083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.73984 eV 2 --> 2 A' + e( 3 - 3) = -4.78366 eV 1 --> A' + e( 4 - 5) = -3.55754 eV 2 --> A' + e( 4 - 5) = -3.55754 eV 2 --> A'' + e( 6 - 6) = -2.39672 eV 1 --> A' + e( 7 - 8) = 0.53635 eV 2 --> A' + e( 7 - 8) = 0.53635 eV 2 --> A'' + e( 9 - 10) = 1.97220 eV 2 --> A' + e( 9 - 10) = 1.97220 eV 2 --> A'' + e( 11 - 11) = 3.61730 eV 1 --> A' + e( 12 - 13) = 4.63069 eV 2 --> A' + e( 12 - 13) = 4.63069 eV 2 --> A'' + e( 14 - 15) = 4.68671 eV 2 --> A' + e( 14 - 15) = 4.68671 eV 2 --> A'' + e( 16 - 16) = 4.82999 eV 1 --> A' + e( 17 - 18) = 5.82480 eV 2 --> A' + e( 17 - 18) = 5.82480 eV 2 --> A'' + e( 19 - 19) = 5.86758 eV 1 --> A' + e( 20 - 21) = 5.97851 eV 2 --> A' + e( 20 - 21) = 5.97851 eV 2 --> A'' + e( 22 - 22) = 6.88062 eV 1 --> A' + e( 23 - 24) = 8.07306 eV 2 --> 2 A' + e( 25 - 26) = 9.31913 eV 2 --> 2 A'' + e( 27 - 28) = 9.61370 eV 2 --> 2 A' + e( 29 - 29) = 9.62769 eV 1 --> A'' + e( 30 - 31) = 9.96410 eV 2 --> A' + e( 30 - 31) = 9.96410 eV 2 --> A'' + e( 32 - 32) = 11.11400 eV 1 --> A'' + e( 33 - 34) = 18.25200 eV 2 --> 2 A' + e( 35 - 35) = 20.69961 eV 1 --> A' + e( 36 - 36) = 21.88549 eV 1 --> A' + e( 37 - 38) = 21.89830 eV 2 --> A' + e( 37 - 38) = 21.89830 eV 2 --> A'' + e( 39 - 39) = 22.33999 eV 1 --> A'' + e( 40 - 41) = 22.78499 eV 2 --> A' + e( 40 - 41) = 22.78499 eV 2 --> A'' + e( 42 - 43) = 23.24467 eV 2 --> A' + e( 42 - 43) = 23.24467 eV 2 --> A'' + e( 44 - 45) = 23.95973 eV 2 --> 2 A' + e( 46 - 47) = 24.18275 eV 2 --> A' + e( 46 - 47) = 24.18275 eV 2 --> A'' + e( 48 - 48) = 24.45825 eV 1 --> A' + e( 49 - 49) = 24.64630 eV 1 --> A'' + e( 50 - 51) = 24.86739 eV 2 --> 2 A' + e( 52 - 53) = 24.89163 eV 2 --> 2 A'' + e( 54 - 55) = 26.06149 eV 2 --> A' + e( 54 - 55) = 26.06149 eV 2 --> A'' + e( 56 - 57) = 26.34576 eV 2 --> A' + e( 56 - 57) = 26.34576 eV 2 --> A'' + e( 58 - 59) = 26.35438 eV 2 --> A' + e( 58 - 59) = 26.35438 eV 2 --> A'' + e( 60 - 61) = 26.60956 eV 2 --> A' + e( 60 - 61) = 26.60956 eV 2 --> A'' + e( 62 - 62) = 27.09934 eV 1 --> A' + e( 63 - 63) = 27.12424 eV 1 --> A' + e( 64 - 64) = 27.72556 eV 1 --> A' + e( 65 - 65) = 31.36467 eV 1 --> A' + e( 66 - 67) = 33.28670 eV 2 --> A' + e( 66 - 67) = 33.28670 eV 2 --> A'' + e( 68 - 69) = 33.41648 eV 2 --> A' + e( 68 - 69) = 33.41648 eV 2 --> A'' + e( 70 - 70) = 33.71689 eV 1 --> A'' + e( 71 - 72) = 33.73494 eV 2 --> 2 A' + e( 73 - 73) = 34.16931 eV 1 --> A' + e( 74 - 75) = 34.76018 eV 2 --> A' + e( 74 - 75) = 34.76018 eV 2 --> A'' + e( 76 - 76) = 35.32992 eV 1 --> A'' + e( 77 - 78) = 35.49006 eV 2 --> 2 A' + e( 79 - 80) = 35.84377 eV 2 --> A' + e( 79 - 80) = 35.84377 eV 2 --> A'' + e( 81 - 81) = 37.64829 eV 1 --> A' + e( 82 - 82) = 38.39002 eV 1 --> A' + e( 83 - 84) = 38.58340 eV 2 --> A' + e( 83 - 84) = 38.58340 eV 2 --> A'' + e( 85 - 86) = 42.21208 eV 2 --> 2 A'' + e( 87 - 88) = 42.48180 eV 2 --> A' + e( 87 - 88) = 42.48180 eV 2 --> A'' + e( 89 - 90) = 44.75224 eV 2 --> 2 A' + e( 91 - 92) = 45.03775 eV 2 --> A' + e( 91 - 92) = 45.03775 eV 2 --> A'' + e( 93 - 94) = 46.71517 eV 2 --> A' + e( 93 - 94) = 46.71517 eV 2 --> A'' + e( 95 - 95) = 46.72691 eV 1 --> A' + e( 96 - 96) = 46.72767 eV 1 --> A' + e( 97 - 98) = 47.48691 eV 2 --> 2 A'' + e( 99 - 99) = 47.61312 eV 1 --> A' + e(100 -101) = 49.52633 eV 2 --> A' + e(100 -101) = 49.52633 eV 2 --> A'' + e(102 -103) = 50.73526 eV 2 --> 2 A' + e(104 -104) = 51.16838 eV 1 --> A' + e(105 -105) = 53.69318 eV 1 --> A' + e(106 -107) = 54.10093 eV 2 --> 2 A'' + e(108 -109) = 54.56306 eV 2 --> A' + e(108 -109) = 54.56306 eV 2 --> A'' + e(110 -111) = 54.77755 eV 2 --> 2 A' + e(112 -113) = 54.83263 eV 2 --> A' + e(112 -113) = 54.83263 eV 2 --> A'' + e(114 -114) = 54.89094 eV 1 --> A'' + e(115 -116) = 55.61254 eV 2 --> A' + e(115 -116) = 55.61254 eV 2 --> A'' + e(117 -117) = 55.90745 eV 1 --> A' + e(118 -119) = 56.64903 eV 2 --> A' + e(118 -119) = 56.64903 eV 2 --> A'' + e(120 -120) = 56.81581 eV 1 --> A'' + e(121 -122) = 57.03120 eV 2 --> A' + e(121 -122) = 57.03120 eV 2 --> A'' + e(123 -123) = 57.12753 eV 1 --> A' + e(124 -124) = 57.19723 eV 1 --> A' + e(125 -126) = 58.73270 eV 2 --> A' + e(125 -126) = 58.73270 eV 2 --> A'' + e(127 -128) = 59.10880 eV 2 --> 2 A' + e(129 -130) = 59.34114 eV 2 --> A' + e(129 -130) = 59.34114 eV 2 --> A'' + e(131 -131) = 61.53063 eV 1 --> A'' + e(132 -133) = 62.05252 eV 2 --> A' + e(132 -133) = 62.05252 eV 2 --> A'' + e(134 -135) = 63.23502 eV 2 --> A' + e(134 -135) = 63.23502 eV 2 --> A'' + e(136 -137) = 64.35434 eV 2 --> 2 A' + e(138 -139) = 64.40260 eV 2 --> A' + e(138 -139) = 64.40260 eV 2 --> A'' + e(140 -140) = 64.95404 eV 1 --> A'' + e(141 -141) = 65.02606 eV 1 --> A' + e(142 -143) = 66.96401 eV 2 --> 2 A'' + e(144 -145) = 68.08214 eV 2 --> A' + e(144 -145) = 68.08214 eV 2 --> A'' + e(146 -147) = 68.20078 eV 2 --> A' + e(146 -147) = 68.20078 eV 2 --> A'' + e(148 -148) = 68.47712 eV 1 --> A' + e(149 -150) = 68.89546 eV 2 --> A' + e(149 -150) = 68.89546 eV 2 --> A'' + e(151 -152) = 69.04116 eV 2 --> A' + e(151 -152) = 69.04116 eV 2 --> A'' + e(153 -153) = 69.30736 eV 1 --> A'' + e(154 -154) = 69.43487 eV 1 --> A'' + e(155 -156) = 69.93010 eV 2 --> A' + e(155 -156) = 69.93010 eV 2 --> A'' + e(157 -157) = 70.28046 eV 1 --> A' + e(158 -159) = 70.92156 eV 2 --> A' + e(158 -159) = 70.92156 eV 2 --> A'' + e(160 -160) = 71.36035 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.50000, 0.06667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.75007 eV 2 --> 2 A' + e( 3 - 3) = -4.72057 eV 1 --> A' + e( 4 - 5) = -3.56787 eV 2 --> A' + e( 4 - 5) = -3.56787 eV 2 --> A'' + e( 6 - 6) = -2.47225 eV 1 --> A' + e( 7 - 8) = 0.58739 eV 2 --> A' + e( 7 - 8) = 0.58739 eV 2 --> A'' + e( 9 - 10) = 1.95653 eV 2 --> A' + e( 9 - 10) = 1.95653 eV 2 --> A'' + e( 11 - 11) = 3.67526 eV 1 --> A' + e( 12 - 13) = 4.63034 eV 2 --> A' + e( 12 - 13) = 4.63034 eV 2 --> A'' + e( 14 - 15) = 4.68528 eV 2 --> A' + e( 14 - 15) = 4.68528 eV 2 --> A'' + e( 16 - 16) = 4.87917 eV 1 --> A' + e( 17 - 17) = 5.79354 eV 1 --> A' + e( 18 - 19) = 5.81788 eV 2 --> A' + e( 18 - 19) = 5.81788 eV 2 --> A'' + e( 20 - 21) = 5.91771 eV 2 --> A' + e( 20 - 21) = 5.91771 eV 2 --> A'' + e( 22 - 22) = 6.81132 eV 1 --> A' + e( 23 - 24) = 8.14165 eV 2 --> 2 A' + e( 25 - 26) = 9.31297 eV 2 --> 2 A'' + e( 27 - 28) = 9.59338 eV 2 --> 2 A' + e( 29 - 29) = 9.67080 eV 1 --> A'' + e( 30 - 31) = 10.00823 eV 2 --> A' + e( 30 - 31) = 10.00823 eV 2 --> A'' + e( 32 - 32) = 11.07154 eV 1 --> A'' + e( 33 - 34) = 18.21128 eV 2 --> 2 A' + e( 35 - 35) = 20.74035 eV 1 --> A' + e( 36 - 37) = 21.84037 eV 2 --> A' + e( 36 - 37) = 21.84037 eV 2 --> A'' + e( 38 - 38) = 21.86225 eV 1 --> A' + e( 39 - 39) = 22.40156 eV 1 --> A'' + e( 40 - 41) = 22.84776 eV 2 --> A' + e( 40 - 41) = 22.84776 eV 2 --> A'' + e( 42 - 43) = 23.29568 eV 2 --> A' + e( 42 - 43) = 23.29568 eV 2 --> A'' + e( 44 - 45) = 23.92875 eV 2 --> 2 A' + e( 46 - 47) = 24.20397 eV 2 --> A' + e( 46 - 47) = 24.20397 eV 2 --> A'' + e( 48 - 48) = 24.53490 eV 1 --> A' + e( 49 - 49) = 24.57338 eV 1 --> A'' + e( 50 - 51) = 24.88554 eV 2 --> 2 A' + e( 52 - 53) = 24.90734 eV 2 --> 2 A'' + e( 54 - 55) = 26.01217 eV 2 --> A' + e( 54 - 55) = 26.01217 eV 2 --> A'' + e( 56 - 57) = 26.30102 eV 2 --> A' + e( 56 - 57) = 26.30102 eV 2 --> A'' + e( 58 - 59) = 26.30154 eV 2 --> A' + e( 58 - 59) = 26.30154 eV 2 --> A'' + e( 60 - 61) = 26.68251 eV 2 --> A' + e( 60 - 61) = 26.68251 eV 2 --> A'' + e( 62 - 62) = 27.05273 eV 1 --> A' + e( 63 - 63) = 27.10690 eV 1 --> A' + e( 64 - 64) = 27.69855 eV 1 --> A' + e( 65 - 65) = 31.47321 eV 1 --> A' + e( 66 - 67) = 33.26259 eV 2 --> A' + e( 66 - 67) = 33.26259 eV 2 --> A'' + e( 68 - 69) = 33.50256 eV 2 --> A' + e( 68 - 69) = 33.50256 eV 2 --> A'' + e( 70 - 71) = 33.71708 eV 2 --> 2 A' + e( 72 - 72) = 33.73963 eV 1 --> A'' + e( 73 - 73) = 34.12715 eV 1 --> A' + e( 74 - 75) = 34.71867 eV 2 --> A' + e( 74 - 75) = 34.71867 eV 2 --> A'' + e( 76 - 76) = 35.25951 eV 1 --> A'' + e( 77 - 78) = 35.50085 eV 2 --> 2 A' + e( 79 - 80) = 35.78968 eV 2 --> A' + e( 79 - 80) = 35.78968 eV 2 --> A'' + e( 81 - 81) = 37.68388 eV 1 --> A' + e( 82 - 82) = 38.38506 eV 1 --> A' + e( 83 - 84) = 38.53213 eV 2 --> A' + e( 83 - 84) = 38.53213 eV 2 --> A'' + e( 85 - 86) = 42.29066 eV 2 --> 2 A'' + e( 87 - 88) = 42.56515 eV 2 --> A' + e( 87 - 88) = 42.56515 eV 2 --> A'' + e( 89 - 90) = 44.86416 eV 2 --> 2 A' + e( 91 - 92) = 44.99711 eV 2 --> A' + e( 91 - 92) = 44.99711 eV 2 --> A'' + e( 93 - 94) = 46.71419 eV 2 --> A' + e( 93 - 94) = 46.71419 eV 2 --> A'' + e( 95 - 95) = 46.71679 eV 1 --> A' + e( 96 - 96) = 46.74027 eV 1 --> A' + e( 97 - 98) = 47.35442 eV 2 --> 2 A'' + e( 99 - 99) = 47.71596 eV 1 --> A' + e(100 -101) = 49.51325 eV 2 --> A' + e(100 -101) = 49.51325 eV 2 --> A'' + e(102 -103) = 50.59483 eV 2 --> 2 A' + e(104 -104) = 51.06982 eV 1 --> A' + e(105 -105) = 53.73358 eV 1 --> A' + e(106 -107) = 54.15081 eV 2 --> 2 A'' + e(108 -109) = 54.59531 eV 2 --> A' + e(108 -109) = 54.59531 eV 2 --> A'' + e(110 -111) = 54.75133 eV 2 --> 2 A' + e(112 -113) = 54.92333 eV 2 --> A' + e(112 -113) = 54.92333 eV 2 --> A'' + e(114 -114) = 54.94385 eV 1 --> A'' + e(115 -116) = 55.66378 eV 2 --> A' + e(115 -116) = 55.66378 eV 2 --> A'' + e(117 -117) = 55.89680 eV 1 --> A' + e(118 -119) = 56.57945 eV 2 --> A' + e(118 -119) = 56.57945 eV 2 --> A'' + e(120 -120) = 56.75730 eV 1 --> A'' + e(121 -121) = 57.00657 eV 1 --> A' + e(122 -122) = 57.10564 eV 1 --> A' + e(123 -124) = 57.15479 eV 2 --> A' + e(123 -124) = 57.15479 eV 2 --> A'' + e(125 -126) = 58.64570 eV 2 --> A' + e(125 -126) = 58.64570 eV 2 --> A'' + e(127 -128) = 59.13336 eV 2 --> 2 A' + e(129 -130) = 59.34872 eV 2 --> A' + e(129 -130) = 59.34872 eV 2 --> A'' + e(131 -131) = 61.75556 eV 1 --> A'' + e(132 -133) = 61.99646 eV 2 --> A' + e(132 -133) = 61.99646 eV 2 --> A'' + e(134 -135) = 63.08852 eV 2 --> A' + e(134 -135) = 63.08852 eV 2 --> A'' + e(136 -137) = 64.33827 eV 2 --> 2 A' + e(138 -139) = 64.44883 eV 2 --> A' + e(138 -139) = 64.44883 eV 2 --> A'' + e(140 -140) = 65.01274 eV 1 --> A'' + e(141 -141) = 65.25134 eV 1 --> A' + e(142 -143) = 66.91390 eV 2 --> 2 A'' + e(144 -145) = 68.15884 eV 2 --> A' + e(144 -145) = 68.15884 eV 2 --> A'' + e(146 -147) = 68.16923 eV 2 --> A' + e(146 -147) = 68.16923 eV 2 --> A'' + e(148 -148) = 68.57495 eV 1 --> A' + e(149 -150) = 68.93343 eV 2 --> A' + e(149 -150) = 68.93343 eV 2 --> A'' + e(151 -152) = 69.11133 eV 2 --> A' + e(151 -152) = 69.11133 eV 2 --> A'' + e(153 -153) = 69.27996 eV 1 --> A'' + e(154 -154) = 69.34167 eV 1 --> A'' + e(155 -156) = 69.84708 eV 2 --> A' + e(155 -156) = 69.84708 eV 2 --> A'' + e(157 -157) = 70.24378 eV 1 --> A' + e(158 -159) = 70.88050 eV 2 --> A' + e(158 -159) = 70.88050 eV 2 --> A'' + e(160 -160) = 71.25570 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06250, 0.50000, 0.06250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.75982 eV 2 --> 2 A' + e( 3 - 3) = -4.65697 eV 1 --> A' + e( 4 - 5) = -3.57738 eV 2 --> A' + e( 4 - 5) = -3.57738 eV 2 --> A'' + e( 6 - 6) = -2.54762 eV 1 --> A' + e( 7 - 8) = 0.63856 eV 2 --> A' + e( 7 - 8) = 0.63856 eV 2 --> A'' + e( 9 - 10) = 1.93792 eV 2 --> A' + e( 9 - 10) = 1.93792 eV 2 --> A'' + e( 11 - 11) = 3.73374 eV 1 --> A' + e( 12 - 13) = 4.63378 eV 2 --> A' + e( 12 - 13) = 4.63378 eV 2 --> A'' + e( 14 - 15) = 4.68391 eV 2 --> A' + e( 14 - 15) = 4.68391 eV 2 --> A'' + e( 16 - 16) = 4.92918 eV 1 --> A' + e( 17 - 17) = 5.71994 eV 1 --> A' + e( 18 - 19) = 5.81192 eV 2 --> A' + e( 18 - 19) = 5.81192 eV 2 --> A'' + e( 20 - 21) = 5.85745 eV 2 --> A' + e( 20 - 21) = 5.85745 eV 2 --> A'' + e( 22 - 22) = 6.74245 eV 1 --> A' + e( 23 - 24) = 8.20808 eV 2 --> 2 A' + e( 25 - 26) = 9.30597 eV 2 --> 2 A'' + e( 27 - 28) = 9.57202 eV 2 --> 2 A' + e( 29 - 29) = 9.71405 eV 1 --> A'' + e( 30 - 31) = 10.05050 eV 2 --> A' + e( 30 - 31) = 10.05050 eV 2 --> A'' + e( 32 - 32) = 11.02890 eV 1 --> A'' + e( 33 - 34) = 18.17208 eV 2 --> 2 A' + e( 35 - 35) = 20.78103 eV 1 --> A' + e( 36 - 37) = 21.78547 eV 2 --> A' + e( 36 - 37) = 21.78547 eV 2 --> A'' + e( 38 - 38) = 21.83793 eV 1 --> A' + e( 39 - 39) = 22.46358 eV 1 --> A'' + e( 40 - 41) = 22.90908 eV 2 --> A' + e( 40 - 41) = 22.90908 eV 2 --> A'' + e( 42 - 43) = 23.34695 eV 2 --> A' + e( 42 - 43) = 23.34695 eV 2 --> A'' + e( 44 - 45) = 23.89930 eV 2 --> 2 A' + e( 46 - 47) = 24.22297 eV 2 --> A' + e( 46 - 47) = 24.22297 eV 2 --> A'' + e( 48 - 48) = 24.50068 eV 1 --> A'' + e( 49 - 49) = 24.61187 eV 1 --> A' + e( 50 - 51) = 24.90065 eV 2 --> 2 A' + e( 52 - 53) = 24.92062 eV 2 --> 2 A'' + e( 54 - 55) = 25.96521 eV 2 --> A' + e( 54 - 55) = 25.96521 eV 2 --> A'' + e( 56 - 57) = 26.25048 eV 2 --> A' + e( 56 - 57) = 26.25048 eV 2 --> A'' + e( 58 - 59) = 26.25790 eV 2 --> A' + e( 58 - 59) = 26.25790 eV 2 --> A'' + e( 60 - 61) = 26.75370 eV 2 --> A' + e( 60 - 61) = 26.75370 eV 2 --> A'' + e( 62 - 62) = 26.97950 eV 1 --> A' + e( 63 - 63) = 27.11524 eV 1 --> A' + e( 64 - 64) = 27.67189 eV 1 --> A' + e( 65 - 65) = 31.58202 eV 1 --> A' + e( 66 - 67) = 33.24125 eV 2 --> A' + e( 66 - 67) = 33.24125 eV 2 --> A'' + e( 68 - 69) = 33.58818 eV 2 --> A' + e( 68 - 69) = 33.58818 eV 2 --> A'' + e( 70 - 71) = 33.69965 eV 2 --> 2 A' + e( 72 - 72) = 33.76398 eV 1 --> A'' + e( 73 - 73) = 34.08232 eV 1 --> A' + e( 74 - 75) = 34.67801 eV 2 --> A' + e( 74 - 75) = 34.67801 eV 2 --> A'' + e( 76 - 76) = 35.19040 eV 1 --> A'' + e( 77 - 78) = 35.51001 eV 2 --> 2 A' + e( 79 - 80) = 35.73454 eV 2 --> A' + e( 79 - 80) = 35.73454 eV 2 --> A'' + e( 81 - 81) = 37.71901 eV 1 --> A' + e( 82 - 82) = 38.37900 eV 1 --> A' + e( 83 - 84) = 38.48519 eV 2 --> A' + e( 83 - 84) = 38.48519 eV 2 --> A'' + e( 85 - 86) = 42.36878 eV 2 --> 2 A'' + e( 87 - 88) = 42.64910 eV 2 --> A' + e( 87 - 88) = 42.64910 eV 2 --> A'' + e( 89 - 90) = 44.95233 eV 2 --> A' + e( 89 - 90) = 44.95233 eV 2 --> A'' + e( 91 - 92) = 44.97489 eV 2 --> 2 A' + e( 93 - 93) = 46.70715 eV 1 --> A' + e( 94 - 95) = 46.71343 eV 2 --> A' + e( 94 - 95) = 46.71343 eV 2 --> A'' + e( 96 - 96) = 46.75064 eV 1 --> A' + e( 97 - 98) = 47.22508 eV 2 --> 2 A'' + e( 99 - 99) = 47.81945 eV 1 --> A' + e(100 -101) = 49.50109 eV 2 --> A' + e(100 -101) = 49.50109 eV 2 --> A'' + e(102 -103) = 50.45693 eV 2 --> 2 A' + e(104 -104) = 50.97066 eV 1 --> A' + e(105 -105) = 53.78026 eV 1 --> A' + e(106 -107) = 54.19798 eV 2 --> 2 A'' + e(108 -109) = 54.62880 eV 2 --> A' + e(108 -109) = 54.62880 eV 2 --> A'' + e(110 -111) = 54.72592 eV 2 --> 2 A' + e(112 -112) = 54.99707 eV 1 --> A'' + e(113 -114) = 55.01750 eV 2 --> A' + e(113 -114) = 55.01750 eV 2 --> A'' + e(115 -116) = 55.71284 eV 2 --> A' + e(115 -116) = 55.71284 eV 2 --> A'' + e(117 -117) = 55.88855 eV 1 --> A' + e(118 -119) = 56.51199 eV 2 --> A' + e(118 -119) = 56.51199 eV 2 --> A'' + e(120 -120) = 56.69881 eV 1 --> A'' + e(121 -121) = 56.88464 eV 1 --> A' + e(122 -122) = 57.01718 eV 1 --> A' + e(123 -124) = 57.27906 eV 2 --> A' + e(123 -124) = 57.27906 eV 2 --> A'' + e(125 -126) = 58.54657 eV 2 --> A' + e(125 -126) = 58.54657 eV 2 --> A'' + e(127 -128) = 59.15487 eV 2 --> 2 A' + e(129 -130) = 59.36290 eV 2 --> A' + e(129 -130) = 59.36290 eV 2 --> A'' + e(131 -132) = 61.94270 eV 2 --> A' + e(131 -132) = 61.94270 eV 2 --> A'' + e(133 -133) = 61.97874 eV 1 --> A'' + e(134 -135) = 62.94463 eV 2 --> A' + e(134 -135) = 62.94463 eV 2 --> A'' + e(136 -137) = 64.32237 eV 2 --> 2 A' + e(138 -139) = 64.49276 eV 2 --> A' + e(138 -139) = 64.49276 eV 2 --> A'' + e(140 -140) = 65.06741 eV 1 --> A'' + e(141 -141) = 65.47611 eV 1 --> A' + e(142 -143) = 66.86615 eV 2 --> 2 A'' + e(144 -145) = 68.14410 eV 2 --> A' + e(144 -145) = 68.14410 eV 2 --> A'' + e(146 -147) = 68.23818 eV 2 --> A' + e(146 -147) = 68.23818 eV 2 --> A'' + e(148 -148) = 68.66966 eV 1 --> A' + e(149 -150) = 68.97076 eV 2 --> A' + e(149 -150) = 68.97076 eV 2 --> A'' + e(151 -152) = 69.17813 eV 2 --> A' + e(151 -152) = 69.17813 eV 2 --> A'' + e(153 -153) = 69.23966 eV 1 --> A'' + e(154 -154) = 69.25069 eV 1 --> A'' + e(155 -156) = 69.76338 eV 2 --> A' + e(155 -156) = 69.76338 eV 2 --> A'' + e(157 -157) = 70.20768 eV 1 --> A' + e(158 -159) = 70.84152 eV 2 --> A' + e(158 -159) = 70.84152 eV 2 --> A'' + e(160 -160) = 71.14346 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 0.50000, 0.05833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.76859 eV 2 --> 2 A' + e( 3 - 3) = -4.59286 eV 1 --> A' + e( 4 - 5) = -3.58627 eV 2 --> A' + e( 4 - 5) = -3.58627 eV 2 --> A'' + e( 6 - 6) = -2.62281 eV 1 --> A' + e( 7 - 8) = 0.68982 eV 2 --> A' + e( 7 - 8) = 0.68982 eV 2 --> A'' + e( 9 - 10) = 1.91646 eV 2 --> A' + e( 9 - 10) = 1.91646 eV 2 --> A'' + e( 11 - 11) = 3.79274 eV 1 --> A' + e( 12 - 13) = 4.64092 eV 2 --> A' + e( 12 - 13) = 4.64092 eV 2 --> A'' + e( 14 - 15) = 4.68257 eV 2 --> A' + e( 14 - 15) = 4.68257 eV 2 --> A'' + e( 16 - 16) = 4.98001 eV 1 --> A' + e( 17 - 17) = 5.64678 eV 1 --> A' + e( 18 - 19) = 5.79777 eV 2 --> A' + e( 18 - 19) = 5.79777 eV 2 --> A'' + e( 20 - 21) = 5.80633 eV 2 --> A' + e( 20 - 21) = 5.80633 eV 2 --> A'' + e( 22 - 22) = 6.67404 eV 1 --> A' + e( 23 - 24) = 8.27393 eV 2 --> 2 A' + e( 25 - 26) = 9.30072 eV 2 --> 2 A'' + e( 27 - 28) = 9.55216 eV 2 --> 2 A' + e( 29 - 29) = 9.75742 eV 1 --> A'' + e( 30 - 31) = 10.09054 eV 2 --> A' + e( 30 - 31) = 10.09054 eV 2 --> A'' + e( 32 - 32) = 10.98609 eV 1 --> A'' + e( 33 - 34) = 18.13569 eV 2 --> 2 A' + e( 35 - 35) = 20.82163 eV 1 --> A' + e( 36 - 37) = 21.73355 eV 2 --> A' + e( 36 - 37) = 21.73355 eV 2 --> A'' + e( 38 - 38) = 21.81257 eV 1 --> A' + e( 39 - 39) = 22.52605 eV 1 --> A'' + e( 40 - 41) = 22.96848 eV 2 --> A' + e( 40 - 41) = 22.96848 eV 2 --> A'' + e( 42 - 43) = 23.39844 eV 2 --> A' + e( 42 - 43) = 23.39844 eV 2 --> A'' + e( 44 - 45) = 23.87237 eV 2 --> 2 A' + e( 46 - 47) = 24.23946 eV 2 --> A' + e( 46 - 47) = 24.23946 eV 2 --> A'' + e( 48 - 48) = 24.42820 eV 1 --> A'' + e( 49 - 49) = 24.68916 eV 1 --> A' + e( 50 - 51) = 24.91829 eV 2 --> 2 A' + e( 52 - 53) = 24.93556 eV 2 --> 2 A'' + e( 54 - 55) = 25.92098 eV 2 --> A' + e( 54 - 55) = 25.92098 eV 2 --> A'' + e( 56 - 57) = 26.20121 eV 2 --> A' + e( 56 - 57) = 26.20121 eV 2 --> A'' + e( 58 - 59) = 26.21491 eV 2 --> A' + e( 58 - 59) = 26.21491 eV 2 --> A'' + e( 60 - 61) = 26.82179 eV 2 --> A' + e( 60 - 61) = 26.82179 eV 2 --> A'' + e( 62 - 62) = 26.90482 eV 1 --> A' + e( 63 - 63) = 27.12435 eV 1 --> A' + e( 64 - 64) = 27.64561 eV 1 --> A' + e( 65 - 65) = 31.69076 eV 1 --> A' + e( 66 - 67) = 33.22121 eV 2 --> A' + e( 66 - 67) = 33.22121 eV 2 --> A'' + e( 68 - 69) = 33.67326 eV 2 --> A' + e( 68 - 69) = 33.67326 eV 2 --> A'' + e( 70 - 71) = 33.68413 eV 2 --> 2 A' + e( 72 - 72) = 33.78991 eV 1 --> A'' + e( 73 - 73) = 34.03480 eV 1 --> A' + e( 74 - 75) = 34.63816 eV 2 --> A' + e( 74 - 75) = 34.63816 eV 2 --> A'' + e( 76 - 76) = 35.12257 eV 1 --> A'' + e( 77 - 78) = 35.52054 eV 2 --> 2 A' + e( 79 - 80) = 35.67835 eV 2 --> A' + e( 79 - 80) = 35.67835 eV 2 --> A'' + e( 81 - 81) = 37.75362 eV 1 --> A' + e( 82 - 82) = 38.37184 eV 1 --> A' + e( 83 - 84) = 38.44162 eV 2 --> A' + e( 83 - 84) = 38.44162 eV 2 --> A'' + e( 85 - 86) = 42.44629 eV 2 --> 2 A'' + e( 87 - 88) = 42.73358 eV 2 --> A' + e( 87 - 88) = 42.73358 eV 2 --> A'' + e( 89 - 90) = 44.90363 eV 2 --> A' + e( 89 - 90) = 44.90363 eV 2 --> A'' + e( 91 - 92) = 45.08588 eV 2 --> 2 A' + e( 93 - 93) = 46.69879 eV 1 --> A' + e( 94 - 95) = 46.71264 eV 2 --> A' + e( 94 - 95) = 46.71264 eV 2 --> A'' + e( 96 - 96) = 46.75822 eV 1 --> A' + e( 97 - 98) = 47.10043 eV 2 --> 2 A'' + e( 99 - 99) = 47.92356 eV 1 --> A' + e(100 -101) = 49.48979 eV 2 --> A' + e(100 -101) = 49.48979 eV 2 --> A'' + e(102 -103) = 50.32290 eV 2 --> 2 A' + e(104 -104) = 50.87090 eV 1 --> A' + e(105 -105) = 53.83301 eV 1 --> A' + e(106 -107) = 54.24416 eV 2 --> 2 A'' + e(108 -109) = 54.66332 eV 2 --> A' + e(108 -109) = 54.66332 eV 2 --> A'' + e(110 -111) = 54.70720 eV 2 --> 2 A' + e(112 -112) = 55.05059 eV 1 --> A'' + e(113 -114) = 55.11501 eV 2 --> A' + e(113 -114) = 55.11501 eV 2 --> A'' + e(115 -116) = 55.75939 eV 2 --> A' + e(115 -116) = 55.75939 eV 2 --> A'' + e(117 -117) = 55.88277 eV 1 --> A' + e(118 -119) = 56.44577 eV 2 --> A' + e(118 -119) = 56.44577 eV 2 --> A'' + e(120 -120) = 56.64033 eV 1 --> A'' + e(121 -121) = 56.76193 eV 1 --> A' + e(122 -122) = 56.93193 eV 1 --> A' + e(123 -124) = 57.40376 eV 2 --> A' + e(123 -124) = 57.40376 eV 2 --> A'' + e(125 -126) = 58.43965 eV 2 --> A' + e(125 -126) = 58.43965 eV 2 --> A'' + e(127 -128) = 59.17744 eV 2 --> 2 A' + e(129 -130) = 59.37911 eV 2 --> A' + e(129 -130) = 59.37911 eV 2 --> A'' + e(131 -132) = 61.89137 eV 2 --> A' + e(131 -132) = 61.89137 eV 2 --> A'' + e(133 -133) = 62.19990 eV 1 --> A'' + e(134 -135) = 62.80397 eV 2 --> A' + e(134 -135) = 62.80397 eV 2 --> A'' + e(136 -137) = 64.30875 eV 2 --> 2 A' + e(138 -139) = 64.53366 eV 2 --> A' + e(138 -139) = 64.53366 eV 2 --> A'' + e(140 -140) = 65.11745 eV 1 --> A'' + e(141 -141) = 65.70026 eV 1 --> A' + e(142 -143) = 66.82109 eV 2 --> 2 A'' + e(144 -145) = 68.12541 eV 2 --> A' + e(144 -145) = 68.12541 eV 2 --> A'' + e(146 -147) = 68.31967 eV 2 --> A' + e(146 -147) = 68.31967 eV 2 --> A'' + e(148 -148) = 68.76097 eV 1 --> A' + e(149 -150) = 69.00730 eV 2 --> A' + e(149 -150) = 69.00730 eV 2 --> A'' + e(151 -151) = 69.16211 eV 1 --> A'' + e(152 -152) = 69.18785 eV 1 --> A'' + e(153 -154) = 69.24050 eV 2 --> A' + e(153 -154) = 69.24050 eV 2 --> A'' + e(155 -156) = 69.67918 eV 2 --> A' + e(155 -156) = 69.67918 eV 2 --> A'' + e(157 -157) = 70.17208 eV 1 --> A' + e(158 -159) = 70.80482 eV 2 --> A' + e(158 -159) = 70.80482 eV 2 --> A'' + e(160 -160) = 71.02373 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05417, 0.50000, 0.05417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.77698 eV 2 --> 2 A' + e( 3 - 3) = -4.52826 eV 1 --> A' + e( 4 - 5) = -3.59439 eV 2 --> A' + e( 4 - 5) = -3.59439 eV 2 --> A'' + e( 6 - 6) = -2.69779 eV 1 --> A' + e( 7 - 8) = 0.74115 eV 2 --> A' + e( 7 - 8) = 0.74115 eV 2 --> A'' + e( 9 - 10) = 1.89226 eV 2 --> A' + e( 9 - 10) = 1.89226 eV 2 --> A'' + e( 11 - 11) = 3.85225 eV 1 --> A' + e( 12 - 13) = 4.65166 eV 2 --> A' + e( 12 - 13) = 4.65166 eV 2 --> A'' + e( 14 - 15) = 4.68173 eV 2 --> A' + e( 14 - 15) = 4.68173 eV 2 --> A'' + e( 16 - 16) = 5.03163 eV 1 --> A' + e( 17 - 17) = 5.57409 eV 1 --> A' + e( 18 - 19) = 5.73870 eV 2 --> A' + e( 18 - 19) = 5.73870 eV 2 --> A'' + e( 20 - 21) = 5.80156 eV 2 --> A' + e( 20 - 21) = 5.80156 eV 2 --> A'' + e( 22 - 22) = 6.60608 eV 1 --> A' + e( 23 - 24) = 8.33703 eV 2 --> 2 A' + e( 25 - 26) = 9.29565 eV 2 --> 2 A'' + e( 27 - 28) = 9.52994 eV 2 --> 2 A' + e( 29 - 29) = 9.80092 eV 1 --> A'' + e( 30 - 31) = 10.12852 eV 2 --> A' + e( 30 - 31) = 10.12852 eV 2 --> A'' + e( 32 - 32) = 10.94311 eV 1 --> A'' + e( 33 - 34) = 18.10067 eV 2 --> 2 A' + e( 35 - 35) = 20.86213 eV 1 --> A' + e( 36 - 37) = 21.68576 eV 2 --> A' + e( 36 - 37) = 21.68576 eV 2 --> A'' + e( 38 - 38) = 21.78618 eV 1 --> A' + e( 39 - 39) = 22.58896 eV 1 --> A'' + e( 40 - 41) = 23.02619 eV 2 --> A' + e( 40 - 41) = 23.02619 eV 2 --> A'' + e( 42 - 43) = 23.45005 eV 2 --> A' + e( 42 - 43) = 23.45005 eV 2 --> A'' + e( 44 - 45) = 23.84708 eV 2 --> 2 A' + e( 46 - 47) = 24.25309 eV 2 --> A' + e( 46 - 47) = 24.25309 eV 2 --> A'' + e( 48 - 48) = 24.35595 eV 1 --> A'' + e( 49 - 49) = 24.76676 eV 1 --> A' + e( 50 - 51) = 24.93349 eV 2 --> 2 A' + e( 52 - 53) = 24.94848 eV 2 --> 2 A'' + e( 54 - 55) = 25.87985 eV 2 --> A' + e( 54 - 55) = 25.87985 eV 2 --> A'' + e( 56 - 57) = 26.15510 eV 2 --> A' + e( 56 - 57) = 26.15510 eV 2 --> A'' + e( 58 - 59) = 26.17265 eV 2 --> A' + e( 58 - 59) = 26.17265 eV 2 --> A'' + e( 60 - 60) = 26.82892 eV 1 --> A' + e( 61 - 62) = 26.88697 eV 2 --> A' + e( 61 - 62) = 26.88697 eV 2 --> A'' + e( 63 - 63) = 27.13423 eV 1 --> A' + e( 64 - 64) = 27.61972 eV 1 --> A' + e( 65 - 65) = 31.79914 eV 1 --> A' + e( 66 - 67) = 33.20461 eV 2 --> A' + e( 66 - 67) = 33.20461 eV 2 --> A'' + e( 68 - 69) = 33.66927 eV 2 --> 2 A' + e( 70 - 71) = 33.75773 eV 2 --> A' + e( 70 - 71) = 33.75773 eV 2 --> A'' + e( 72 - 72) = 33.81743 eV 1 --> A'' + e( 73 - 73) = 33.98457 eV 1 --> A' + e( 74 - 75) = 34.59986 eV 2 --> A' + e( 74 - 75) = 34.59986 eV 2 --> A'' + e( 76 - 76) = 35.05606 eV 1 --> A'' + e( 77 - 78) = 35.52935 eV 2 --> 2 A' + e( 79 - 80) = 35.62109 eV 2 --> A' + e( 79 - 80) = 35.62109 eV 2 --> A'' + e( 81 - 81) = 37.78768 eV 1 --> A' + e( 82 - 82) = 38.36358 eV 1 --> A' + e( 83 - 84) = 38.40484 eV 2 --> A' + e( 83 - 84) = 38.40484 eV 2 --> A'' + e( 85 - 86) = 42.52261 eV 2 --> 2 A'' + e( 87 - 88) = 42.81854 eV 2 --> A' + e( 87 - 88) = 42.81854 eV 2 --> A'' + e( 89 - 90) = 44.85121 eV 2 --> A' + e( 89 - 90) = 44.85121 eV 2 --> A'' + e( 91 - 92) = 45.19350 eV 2 --> 2 A' + e( 93 - 93) = 46.69169 eV 1 --> A' + e( 94 - 95) = 46.71228 eV 2 --> A' + e( 94 - 95) = 46.71228 eV 2 --> A'' + e( 96 - 96) = 46.76325 eV 1 --> A' + e( 97 - 98) = 46.97987 eV 2 --> 2 A'' + e( 99 - 99) = 48.02822 eV 1 --> A' + e(100 -101) = 49.47967 eV 2 --> A' + e(100 -101) = 49.47967 eV 2 --> A'' + e(102 -103) = 50.19131 eV 2 --> 2 A' + e(104 -104) = 50.77051 eV 1 --> A' + e(105 -105) = 53.89162 eV 1 --> A' + e(106 -107) = 54.28632 eV 2 --> 2 A'' + e(108 -109) = 54.68643 eV 2 --> 2 A' + e(110 -111) = 54.69921 eV 2 --> A' + e(110 -111) = 54.69921 eV 2 --> A'' + e(112 -112) = 55.10440 eV 1 --> A'' + e(113 -114) = 55.21569 eV 2 --> A' + e(113 -114) = 55.21569 eV 2 --> A'' + e(115 -116) = 55.80407 eV 2 --> A' + e(115 -116) = 55.80407 eV 2 --> A'' + e(117 -117) = 55.87952 eV 1 --> A' + e(118 -119) = 56.38166 eV 2 --> A' + e(118 -119) = 56.38166 eV 2 --> A'' + e(120 -120) = 56.58190 eV 1 --> A'' + e(121 -121) = 56.63863 eV 1 --> A' + e(122 -122) = 56.84992 eV 1 --> A' + e(123 -124) = 57.52869 eV 2 --> A' + e(123 -124) = 57.52869 eV 2 --> A'' + e(125 -126) = 58.32753 eV 2 --> A' + e(125 -126) = 58.32753 eV 2 --> A'' + e(127 -128) = 59.19671 eV 2 --> 2 A' + e(129 -130) = 59.39446 eV 2 --> A' + e(129 -130) = 59.39446 eV 2 --> A'' + e(131 -132) = 61.84259 eV 2 --> A' + e(131 -132) = 61.84259 eV 2 --> A'' + e(133 -133) = 62.41873 eV 1 --> A'' + e(134 -135) = 62.66719 eV 2 --> A' + e(134 -135) = 62.66719 eV 2 --> A'' + e(136 -137) = 64.29573 eV 2 --> 2 A' + e(138 -139) = 64.57201 eV 2 --> A' + e(138 -139) = 64.57201 eV 2 --> A'' + e(140 -140) = 65.16215 eV 1 --> A'' + e(141 -141) = 65.92369 eV 1 --> A' + e(142 -143) = 66.77853 eV 2 --> 2 A'' + e(144 -145) = 68.11370 eV 2 --> A' + e(144 -145) = 68.11370 eV 2 --> A'' + e(146 -147) = 68.40276 eV 2 --> A' + e(146 -147) = 68.40276 eV 2 --> A'' + e(148 -148) = 68.84865 eV 1 --> A' + e(149 -150) = 69.04287 eV 2 --> A' + e(149 -150) = 69.04287 eV 2 --> A'' + e(151 -151) = 69.07616 eV 1 --> A'' + e(152 -152) = 69.12620 eV 1 --> A'' + e(153 -154) = 69.30011 eV 2 --> A' + e(153 -154) = 69.30011 eV 2 --> A'' + e(155 -156) = 69.59503 eV 2 --> A' + e(155 -156) = 69.59503 eV 2 --> A'' + e(157 -157) = 70.13688 eV 1 --> A' + e(158 -159) = 70.77063 eV 2 --> A' + e(158 -159) = 70.77063 eV 2 --> A'' + e(160 -160) = 70.89667 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.50000, 0.05000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.78474 eV 2 --> 2 A' + e( 3 - 3) = -4.46316 eV 1 --> A' + e( 4 - 5) = -3.60206 eV 2 --> A' + e( 4 - 5) = -3.60206 eV 2 --> A'' + e( 6 - 6) = -2.77256 eV 1 --> A' + e( 7 - 8) = 0.79250 eV 2 --> A' + e( 7 - 8) = 0.79250 eV 2 --> A'' + e( 9 - 10) = 1.86544 eV 2 --> A' + e( 9 - 10) = 1.86544 eV 2 --> A'' + e( 11 - 11) = 3.91228 eV 1 --> A' + e( 12 - 13) = 4.66586 eV 2 --> A' + e( 12 - 13) = 4.66586 eV 2 --> A'' + e( 14 - 15) = 4.68050 eV 2 --> A' + e( 14 - 15) = 4.68050 eV 2 --> A'' + e( 16 - 16) = 5.08403 eV 1 --> A' + e( 17 - 17) = 5.50185 eV 1 --> A' + e( 18 - 19) = 5.68030 eV 2 --> A' + e( 18 - 19) = 5.68030 eV 2 --> A'' + e( 20 - 21) = 5.79673 eV 2 --> A' + e( 20 - 21) = 5.79673 eV 2 --> A'' + e( 22 - 22) = 6.53859 eV 1 --> A' + e( 23 - 24) = 8.39812 eV 2 --> 2 A' + e( 25 - 26) = 9.29095 eV 2 --> 2 A'' + e( 27 - 28) = 9.50707 eV 2 --> 2 A' + e( 29 - 29) = 9.84452 eV 1 --> A'' + e( 30 - 31) = 10.16382 eV 2 --> A' + e( 30 - 31) = 10.16382 eV 2 --> A'' + e( 32 - 32) = 10.89998 eV 1 --> A'' + e( 33 - 34) = 18.06778 eV 2 --> 2 A' + e( 35 - 35) = 20.90250 eV 1 --> A' + e( 36 - 37) = 21.64009 eV 2 --> A' + e( 36 - 37) = 21.64009 eV 2 --> A'' + e( 38 - 38) = 21.75882 eV 1 --> A' + e( 39 - 39) = 22.65230 eV 1 --> A'' + e( 40 - 41) = 23.08104 eV 2 --> A' + e( 40 - 41) = 23.08104 eV 2 --> A'' + e( 42 - 43) = 23.50170 eV 2 --> A' + e( 42 - 43) = 23.50170 eV 2 --> A'' + e( 44 - 45) = 23.82369 eV 2 --> 2 A' + e( 46 - 47) = 24.26354 eV 2 --> A' + e( 46 - 47) = 24.26354 eV 2 --> A'' + e( 48 - 48) = 24.28394 eV 1 --> A'' + e( 49 - 49) = 24.84468 eV 1 --> A' + e( 50 - 51) = 24.94767 eV 2 --> 2 A' + e( 52 - 53) = 24.96047 eV 2 --> 2 A'' + e( 54 - 55) = 25.84222 eV 2 --> A' + e( 54 - 55) = 25.84222 eV 2 --> A'' + e( 56 - 57) = 26.10905 eV 2 --> A' + e( 56 - 57) = 26.10905 eV 2 --> A'' + e( 58 - 59) = 26.13119 eV 2 --> A' + e( 58 - 59) = 26.13119 eV 2 --> A'' + e( 60 - 60) = 26.75200 eV 1 --> A' + e( 61 - 62) = 26.94814 eV 2 --> A' + e( 61 - 62) = 26.94814 eV 2 --> A'' + e( 63 - 63) = 27.14486 eV 1 --> A' + e( 64 - 64) = 27.59423 eV 1 --> A' + e( 65 - 65) = 31.90688 eV 1 --> A' + e( 66 - 67) = 33.18724 eV 2 --> A' + e( 66 - 67) = 33.18724 eV 2 --> A'' + e( 68 - 69) = 33.65545 eV 2 --> 2 A' + e( 70 - 71) = 33.84153 eV 2 --> A' + e( 70 - 71) = 33.84153 eV 2 --> A'' + e( 72 - 72) = 33.84652 eV 1 --> A'' + e( 73 - 73) = 33.93163 eV 1 --> A' + e( 74 - 75) = 34.56241 eV 2 --> A' + e( 74 - 75) = 34.56241 eV 2 --> A'' + e( 76 - 76) = 34.99086 eV 1 --> A'' + e( 77 - 78) = 35.53751 eV 2 --> 2 A' + e( 79 - 80) = 35.56276 eV 2 --> A' + e( 79 - 80) = 35.56276 eV 2 --> A'' + e( 81 - 81) = 37.82113 eV 1 --> A' + e( 82 - 82) = 38.35422 eV 1 --> A' + e( 83 - 84) = 38.36791 eV 2 --> A' + e( 83 - 84) = 38.36791 eV 2 --> A'' + e( 85 - 86) = 42.59743 eV 2 --> 2 A'' + e( 87 - 88) = 42.90390 eV 2 --> A' + e( 87 - 88) = 42.90390 eV 2 --> A'' + e( 89 - 90) = 44.79529 eV 2 --> A' + e( 89 - 90) = 44.79529 eV 2 --> A'' + e( 91 - 92) = 45.29881 eV 2 --> 2 A' + e( 93 - 93) = 46.68587 eV 1 --> A' + e( 94 - 95) = 46.71144 eV 2 --> A' + e( 94 - 95) = 46.71144 eV 2 --> A'' + e( 96 - 96) = 46.76596 eV 1 --> A' + e( 97 - 98) = 46.86404 eV 2 --> 2 A'' + e( 99 - 99) = 48.13339 eV 1 --> A' + e(100 -101) = 49.47006 eV 2 --> A' + e(100 -101) = 49.47006 eV 2 --> A'' + e(102 -103) = 50.06364 eV 2 --> 2 A' + e(104 -104) = 50.66952 eV 1 --> A' + e(105 -105) = 53.95585 eV 1 --> A' + e(106 -107) = 54.32573 eV 2 --> 2 A'' + e(108 -109) = 54.66735 eV 2 --> 2 A' + e(110 -111) = 54.73533 eV 2 --> A' + e(110 -111) = 54.73533 eV 2 --> A'' + e(112 -112) = 55.15848 eV 1 --> A'' + e(113 -114) = 55.31936 eV 2 --> A' + e(113 -114) = 55.31936 eV 2 --> A'' + e(115 -116) = 55.84527 eV 2 --> A' + e(115 -116) = 55.84527 eV 2 --> A'' + e(117 -117) = 55.87886 eV 1 --> A' + e(118 -119) = 56.31834 eV 2 --> A' + e(118 -119) = 56.31834 eV 2 --> A'' + e(120 -120) = 56.51492 eV 1 --> A' + e(121 -121) = 56.52351 eV 1 --> A'' + e(122 -122) = 56.77121 eV 1 --> A' + e(123 -124) = 57.65358 eV 2 --> A' + e(123 -124) = 57.65358 eV 2 --> A'' + e(125 -126) = 58.21178 eV 2 --> A' + e(125 -126) = 58.21178 eV 2 --> A'' + e(127 -128) = 59.21436 eV 2 --> 2 A' + e(129 -130) = 59.40701 eV 2 --> A' + e(129 -130) = 59.40701 eV 2 --> A'' + e(131 -132) = 61.79656 eV 2 --> A' + e(131 -132) = 61.79656 eV 2 --> A'' + e(133 -134) = 62.53502 eV 2 --> A' + e(133 -134) = 62.53502 eV 2 --> A'' + e(135 -135) = 62.63485 eV 1 --> A'' + e(136 -137) = 64.28370 eV 2 --> 2 A' + e(138 -139) = 64.60656 eV 2 --> A' + e(138 -139) = 64.60656 eV 2 --> A'' + e(140 -140) = 65.20065 eV 1 --> A'' + e(141 -141) = 66.14628 eV 1 --> A' + e(142 -143) = 66.73870 eV 2 --> 2 A'' + e(144 -145) = 68.10812 eV 2 --> A' + e(144 -145) = 68.10812 eV 2 --> A'' + e(146 -147) = 68.48685 eV 2 --> A' + e(146 -147) = 68.48685 eV 2 --> A'' + e(148 -148) = 68.93254 eV 1 --> A' + e(149 -149) = 68.99311 eV 1 --> A'' + e(150 -150) = 69.05666 eV 1 --> A'' + e(151 -152) = 69.07728 eV 2 --> A' + e(151 -152) = 69.07728 eV 2 --> A'' + e(153 -154) = 69.35368 eV 2 --> A' + e(153 -154) = 69.35368 eV 2 --> A'' + e(155 -156) = 69.51055 eV 2 --> A' + e(155 -156) = 69.51055 eV 2 --> A'' + e(157 -157) = 70.10199 eV 1 --> A' + e(158 -159) = 70.73926 eV 2 --> A' + e(158 -159) = 70.73926 eV 2 --> A'' + e(160 -160) = 70.76248 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04583, 0.50000, 0.04583 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.79189 eV 2 --> 2 A' + e( 3 - 3) = -4.39757 eV 1 --> A' + e( 4 - 5) = -3.60911 eV 2 --> A' + e( 4 - 5) = -3.60911 eV 2 --> A'' + e( 6 - 6) = -2.84708 eV 1 --> A' + e( 7 - 8) = 0.84385 eV 2 --> A' + e( 7 - 8) = 0.84385 eV 2 --> A'' + e( 9 - 10) = 1.83614 eV 2 --> A' + e( 9 - 10) = 1.83614 eV 2 --> A'' + e( 11 - 11) = 3.97283 eV 1 --> A' + e( 12 - 13) = 4.67933 eV 2 --> A' + e( 12 - 13) = 4.67933 eV 2 --> A'' + e( 14 - 15) = 4.68339 eV 2 --> A' + e( 14 - 15) = 4.68339 eV 2 --> A'' + e( 16 - 16) = 5.13718 eV 1 --> A' + e( 17 - 17) = 5.43006 eV 1 --> A' + e( 18 - 19) = 5.62262 eV 2 --> A' + e( 18 - 19) = 5.62262 eV 2 --> A'' + e( 20 - 21) = 5.79227 eV 2 --> A' + e( 20 - 21) = 5.79227 eV 2 --> A'' + e( 22 - 22) = 6.47158 eV 1 --> A' + e( 23 - 24) = 8.45711 eV 2 --> 2 A' + e( 25 - 26) = 9.28661 eV 2 --> 2 A'' + e( 27 - 28) = 9.48360 eV 2 --> 2 A' + e( 29 - 29) = 9.88822 eV 1 --> A'' + e( 30 - 31) = 10.19663 eV 2 --> A' + e( 30 - 31) = 10.19663 eV 2 --> A'' + e( 32 - 32) = 10.85671 eV 1 --> A'' + e( 33 - 34) = 18.03711 eV 2 --> 2 A' + e( 35 - 35) = 20.94272 eV 1 --> A' + e( 36 - 37) = 21.59769 eV 2 --> A' + e( 36 - 37) = 21.59769 eV 2 --> A'' + e( 38 - 38) = 21.73052 eV 1 --> A' + e( 39 - 39) = 22.71607 eV 1 --> A'' + e( 40 - 41) = 23.13322 eV 2 --> A' + e( 40 - 41) = 23.13322 eV 2 --> A'' + e( 42 - 43) = 23.55330 eV 2 --> A' + e( 42 - 43) = 23.55330 eV 2 --> A'' + e( 44 - 45) = 23.80219 eV 2 --> 2 A' + e( 46 - 46) = 24.21219 eV 1 --> A'' + e( 47 - 48) = 24.27048 eV 2 --> A' + e( 47 - 48) = 24.27048 eV 2 --> A'' + e( 49 - 49) = 24.92289 eV 1 --> A' + e( 50 - 51) = 24.96079 eV 2 --> 2 A' + e( 52 - 53) = 24.97152 eV 2 --> 2 A'' + e( 54 - 55) = 25.80847 eV 2 --> A' + e( 54 - 55) = 25.80847 eV 2 --> A'' + e( 56 - 57) = 26.06499 eV 2 --> A' + e( 56 - 57) = 26.06499 eV 2 --> A'' + e( 58 - 59) = 26.09063 eV 2 --> A' + e( 58 - 59) = 26.09063 eV 2 --> A'' + e( 60 - 60) = 26.67424 eV 1 --> A' + e( 61 - 62) = 27.00550 eV 2 --> A' + e( 61 - 62) = 27.00550 eV 2 --> A'' + e( 63 - 63) = 27.15626 eV 1 --> A' + e( 64 - 64) = 27.56916 eV 1 --> A' + e( 65 - 65) = 32.01377 eV 1 --> A' + e( 66 - 67) = 33.17123 eV 2 --> A' + e( 66 - 67) = 33.17123 eV 2 --> A'' + e( 68 - 69) = 33.64268 eV 2 --> 2 A' + e( 70 - 70) = 33.87595 eV 1 --> A' + e( 71 - 71) = 33.87718 eV 1 --> A'' + e( 72 - 73) = 33.92461 eV 2 --> A' + e( 72 - 73) = 33.92461 eV 2 --> A'' + e( 74 - 75) = 34.52662 eV 2 --> A' + e( 74 - 75) = 34.52662 eV 2 --> A'' + e( 76 - 76) = 34.92698 eV 1 --> A'' + e( 77 - 78) = 35.50335 eV 2 --> A' + e( 77 - 78) = 35.50335 eV 2 --> A'' + e( 79 - 80) = 35.54502 eV 2 --> 2 A' + e( 81 - 81) = 37.85393 eV 1 --> A' + e( 82 - 83) = 38.33420 eV 2 --> A' + e( 82 - 83) = 38.33420 eV 2 --> A'' + e( 84 - 84) = 38.34376 eV 1 --> A' + e( 85 - 86) = 42.67031 eV 2 --> 2 A'' + e( 87 - 88) = 42.98959 eV 2 --> A' + e( 87 - 88) = 42.98959 eV 2 --> A'' + e( 89 - 90) = 44.73610 eV 2 --> A' + e( 89 - 90) = 44.73610 eV 2 --> A'' + e( 91 - 92) = 45.40125 eV 2 --> 2 A' + e( 93 - 93) = 46.68131 eV 1 --> A' + e( 94 - 95) = 46.71062 eV 2 --> A' + e( 94 - 95) = 46.71062 eV 2 --> A'' + e( 96 - 97) = 46.75341 eV 2 --> 2 A'' + e( 98 - 98) = 46.76660 eV 1 --> A' + e( 99 - 99) = 48.23903 eV 1 --> A' + e(100 -101) = 49.46127 eV 2 --> A' + e(100 -101) = 49.46127 eV 2 --> A'' + e(102 -103) = 49.94051 eV 2 --> 2 A' + e(104 -104) = 50.56790 eV 1 --> A' + e(105 -105) = 54.02545 eV 1 --> A' + e(106 -107) = 54.36232 eV 2 --> 2 A'' + e(108 -109) = 54.64992 eV 2 --> 2 A' + e(110 -111) = 54.77196 eV 2 --> A' + e(110 -111) = 54.77196 eV 2 --> A'' + e(112 -112) = 55.21284 eV 1 --> A'' + e(113 -114) = 55.42585 eV 2 --> A' + e(113 -114) = 55.42585 eV 2 --> A'' + e(115 -115) = 55.88085 eV 1 --> A' + e(116 -117) = 55.88363 eV 2 --> A' + e(116 -117) = 55.88363 eV 2 --> A'' + e(118 -119) = 56.25673 eV 2 --> A' + e(118 -119) = 56.25673 eV 2 --> A'' + e(120 -120) = 56.39100 eV 1 --> A' + e(121 -121) = 56.46518 eV 1 --> A'' + e(122 -122) = 56.69584 eV 1 --> A' + e(123 -124) = 57.77816 eV 2 --> A' + e(123 -124) = 57.77816 eV 2 --> A'' + e(125 -126) = 58.09339 eV 2 --> A' + e(125 -126) = 58.09339 eV 2 --> A'' + e(127 -128) = 59.23041 eV 2 --> 2 A' + e(129 -130) = 59.41537 eV 2 --> A' + e(129 -130) = 59.41537 eV 2 --> A'' + e(131 -132) = 61.75347 eV 2 --> A' + e(131 -132) = 61.75347 eV 2 --> A'' + e(133 -134) = 62.40821 eV 2 --> A' + e(133 -134) = 62.40821 eV 2 --> A'' + e(135 -135) = 62.84785 eV 1 --> A'' + e(136 -137) = 64.27267 eV 2 --> 2 A' + e(138 -139) = 64.63787 eV 2 --> A' + e(138 -139) = 64.63787 eV 2 --> A'' + e(140 -140) = 65.23202 eV 1 --> A'' + e(141 -141) = 66.36791 eV 1 --> A' + e(142 -143) = 66.70168 eV 2 --> 2 A'' + e(144 -145) = 68.10910 eV 2 --> A' + e(144 -145) = 68.10910 eV 2 --> A'' + e(146 -147) = 68.57127 eV 2 --> A' + e(146 -147) = 68.57127 eV 2 --> A'' + e(148 -148) = 68.91327 eV 1 --> A'' + e(149 -149) = 68.98135 eV 1 --> A'' + e(150 -150) = 69.01253 eV 1 --> A' + e(151 -152) = 69.11029 eV 2 --> A' + e(151 -152) = 69.11029 eV 2 --> A'' + e(153 -154) = 69.40287 eV 2 --> A' + e(153 -154) = 69.40287 eV 2 --> A'' + e(155 -156) = 69.42632 eV 2 --> A' + e(155 -156) = 69.42632 eV 2 --> A'' + e(157 -157) = 70.06730 eV 1 --> A' + e(158 -158) = 70.62139 eV 1 --> A' + e(159 -160) = 70.71108 eV 2 --> A' + e(159 -160) = 70.71108 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 0.50000, 0.04167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.79842 eV 2 --> 2 A' + e( 3 - 3) = -4.33149 eV 1 --> A' + e( 4 - 5) = -3.61556 eV 2 --> A' + e( 4 - 5) = -3.61556 eV 2 --> A'' + e( 6 - 6) = -2.92085 eV 1 --> A' + e( 7 - 8) = 0.89515 eV 2 --> A' + e( 7 - 8) = 0.89515 eV 2 --> A'' + e( 9 - 10) = 1.80451 eV 2 --> A' + e( 9 - 10) = 1.80451 eV 2 --> A'' + e( 11 - 11) = 4.03440 eV 1 --> A' + e( 12 - 13) = 4.67824 eV 2 --> A' + e( 12 - 13) = 4.67824 eV 2 --> A'' + e( 14 - 15) = 4.70410 eV 2 --> A' + e( 14 - 15) = 4.70410 eV 2 --> A'' + e( 16 - 16) = 5.19188 eV 1 --> A' + e( 17 - 17) = 5.35875 eV 1 --> A' + e( 18 - 19) = 5.56569 eV 2 --> A' + e( 18 - 19) = 5.56569 eV 2 --> A'' + e( 20 - 21) = 5.78820 eV 2 --> A' + e( 20 - 21) = 5.78820 eV 2 --> A'' + e( 22 - 22) = 6.40506 eV 1 --> A' + e( 23 - 24) = 8.51386 eV 2 --> 2 A' + e( 25 - 26) = 9.28265 eV 2 --> 2 A'' + e( 27 - 28) = 9.45956 eV 2 --> 2 A' + e( 29 - 29) = 9.93328 eV 1 --> A'' + e( 30 - 31) = 10.22687 eV 2 --> A' + e( 30 - 31) = 10.22687 eV 2 --> A'' + e( 32 - 32) = 10.81331 eV 1 --> A'' + e( 33 - 34) = 18.00877 eV 2 --> 2 A' + e( 35 - 35) = 20.98389 eV 1 --> A' + e( 36 - 37) = 21.55866 eV 2 --> A' + e( 36 - 37) = 21.55866 eV 2 --> A'' + e( 38 - 38) = 21.70132 eV 1 --> A' + e( 39 - 39) = 22.78026 eV 1 --> A'' + e( 40 - 41) = 23.18246 eV 2 --> A' + e( 40 - 41) = 23.18246 eV 2 --> A'' + e( 42 - 43) = 23.60474 eV 2 --> A' + e( 42 - 43) = 23.60474 eV 2 --> A'' + e( 44 - 45) = 23.78259 eV 2 --> 2 A' + e( 46 - 46) = 24.14294 eV 1 --> A'' + e( 47 - 48) = 24.27360 eV 2 --> A' + e( 47 - 48) = 24.27360 eV 2 --> A'' + e( 49 - 50) = 24.97284 eV 2 --> 2 A' + e( 51 - 52) = 24.98162 eV 2 --> 2 A'' + e( 53 - 53) = 25.00138 eV 1 --> A' + e( 54 - 55) = 25.77895 eV 2 --> A' + e( 54 - 55) = 25.77895 eV 2 --> A'' + e( 56 - 57) = 26.02320 eV 2 --> A' + e( 56 - 57) = 26.02320 eV 2 --> A'' + e( 58 - 59) = 26.05108 eV 2 --> A' + e( 58 - 59) = 26.05108 eV 2 --> A'' + e( 60 - 60) = 26.59911 eV 1 --> A' + e( 61 - 62) = 27.05881 eV 2 --> A' + e( 61 - 62) = 27.05881 eV 2 --> A'' + e( 63 - 63) = 27.16840 eV 1 --> A' + e( 64 - 64) = 27.54648 eV 1 --> A' + e( 65 - 65) = 32.12082 eV 1 --> A' + e( 66 - 67) = 33.15657 eV 2 --> A' + e( 66 - 67) = 33.15657 eV 2 --> A'' + e( 68 - 69) = 33.63098 eV 2 --> 2 A' + e( 70 - 70) = 33.81754 eV 1 --> A' + e( 71 - 71) = 33.90939 eV 1 --> A'' + e( 72 - 73) = 34.00691 eV 2 --> A' + e( 72 - 73) = 34.00691 eV 2 --> A'' + e( 74 - 75) = 34.49278 eV 2 --> A' + e( 74 - 75) = 34.49278 eV 2 --> A'' + e( 76 - 76) = 34.86463 eV 1 --> A'' + e( 77 - 78) = 35.44285 eV 2 --> A' + e( 77 - 78) = 35.44285 eV 2 --> A'' + e( 79 - 80) = 35.55189 eV 2 --> 2 A' + e( 81 - 81) = 37.88604 eV 1 --> A' + e( 82 - 83) = 38.30366 eV 2 --> A' + e( 82 - 83) = 38.30366 eV 2 --> A'' + e( 84 - 84) = 38.33786 eV 1 --> A' + e( 85 - 86) = 42.74070 eV 2 --> 2 A'' + e( 87 - 88) = 43.07554 eV 2 --> A' + e( 87 - 88) = 43.07554 eV 2 --> A'' + e( 89 - 90) = 44.67385 eV 2 --> A' + e( 89 - 90) = 44.67385 eV 2 --> A'' + e( 91 - 92) = 45.50017 eV 2 --> 2 A' + e( 93 - 94) = 46.64853 eV 2 --> 2 A'' + e( 95 - 95) = 46.67874 eV 1 --> A' + e( 96 - 97) = 46.70982 eV 2 --> A' + e( 96 - 97) = 46.70982 eV 2 --> A'' + e( 98 - 98) = 46.76542 eV 1 --> A' + e( 99 - 99) = 48.34507 eV 1 --> A' + e(100 -101) = 49.45329 eV 2 --> A' + e(100 -101) = 49.45329 eV 2 --> A'' + e(102 -103) = 49.82260 eV 2 --> 2 A' + e(104 -104) = 50.46630 eV 1 --> A' + e(105 -105) = 54.10017 eV 1 --> A' + e(106 -107) = 54.39600 eV 2 --> 2 A'' + e(108 -109) = 54.63413 eV 2 --> 2 A' + e(110 -111) = 54.80885 eV 2 --> A' + e(110 -111) = 54.80885 eV 2 --> A'' + e(112 -112) = 55.27077 eV 1 --> A'' + e(113 -114) = 55.53495 eV 2 --> A' + e(113 -114) = 55.53495 eV 2 --> A'' + e(115 -115) = 55.88554 eV 1 --> A' + e(116 -117) = 55.91905 eV 2 --> A' + e(116 -117) = 55.91905 eV 2 --> A'' + e(118 -119) = 56.19709 eV 2 --> A' + e(118 -119) = 56.19709 eV 2 --> A'' + e(120 -120) = 56.26791 eV 1 --> A' + e(121 -121) = 56.40692 eV 1 --> A'' + e(122 -122) = 56.62658 eV 1 --> A' + e(123 -124) = 57.90213 eV 2 --> A' + e(123 -124) = 57.90213 eV 2 --> A'' + e(125 -126) = 57.97301 eV 2 --> A' + e(125 -126) = 57.97301 eV 2 --> A'' + e(127 -128) = 59.24492 eV 2 --> 2 A' + e(129 -130) = 59.41842 eV 2 --> A' + e(129 -130) = 59.41842 eV 2 --> A'' + e(131 -132) = 61.71355 eV 2 --> A' + e(131 -132) = 61.71355 eV 2 --> A'' + e(133 -134) = 62.28759 eV 2 --> A' + e(133 -134) = 62.28759 eV 2 --> A'' + e(135 -135) = 63.05727 eV 1 --> A'' + e(136 -137) = 64.26262 eV 2 --> 2 A' + e(138 -139) = 64.66595 eV 2 --> A' + e(138 -139) = 64.66595 eV 2 --> A'' + e(140 -140) = 65.25607 eV 1 --> A'' + e(141 -141) = 66.58846 eV 1 --> A' + e(142 -143) = 66.66756 eV 2 --> 2 A'' + e(144 -145) = 68.11655 eV 2 --> A' + e(144 -145) = 68.11655 eV 2 --> A'' + e(146 -147) = 68.65526 eV 2 --> A' + e(146 -147) = 68.65526 eV 2 --> A'' + e(148 -148) = 68.83698 eV 1 --> A'' + e(149 -149) = 68.90469 eV 1 --> A'' + e(150 -150) = 69.09134 eV 1 --> A' + e(151 -152) = 69.14162 eV 2 --> A' + e(151 -152) = 69.14162 eV 2 --> A'' + e(153 -154) = 69.34263 eV 2 --> A' + e(153 -154) = 69.34263 eV 2 --> A'' + e(155 -156) = 69.44769 eV 2 --> A' + e(155 -156) = 69.44769 eV 2 --> A'' + e(157 -157) = 70.03270 eV 1 --> A' + e(158 -158) = 70.47429 eV 1 --> A' + e(159 -160) = 70.68658 eV 2 --> A' + e(159 -160) = 70.68658 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03750, 0.50000, 0.03750 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.80432 eV 2 --> 2 A' + e( 3 - 3) = -4.26494 eV 1 --> A' + e( 4 - 5) = -3.62138 eV 2 --> A' + e( 4 - 5) = -3.62138 eV 2 --> A'' + e( 6 - 6) = -2.99485 eV 1 --> A' + e( 7 - 8) = 0.94635 eV 2 --> A' + e( 7 - 8) = 0.94635 eV 2 --> A'' + e( 9 - 10) = 1.77069 eV 2 --> A' + e( 9 - 10) = 1.77069 eV 2 --> A'' + e( 11 - 11) = 4.09597 eV 1 --> A' + e( 12 - 13) = 4.67723 eV 2 --> A' + e( 12 - 13) = 4.67723 eV 2 --> A'' + e( 14 - 15) = 4.72783 eV 2 --> A' + e( 14 - 15) = 4.72783 eV 2 --> A'' + e( 16 - 16) = 5.24651 eV 1 --> A' + e( 17 - 17) = 5.28779 eV 1 --> A' + e( 18 - 19) = 5.50958 eV 2 --> A' + e( 18 - 19) = 5.50958 eV 2 --> A'' + e( 20 - 21) = 5.78451 eV 2 --> A' + e( 20 - 21) = 5.78451 eV 2 --> A'' + e( 22 - 22) = 6.33813 eV 1 --> A' + e( 23 - 24) = 8.56758 eV 2 --> 2 A' + e( 25 - 26) = 9.27871 eV 2 --> 2 A'' + e( 27 - 28) = 9.43462 eV 2 --> 2 A' + e( 29 - 29) = 9.97715 eV 1 --> A'' + e( 30 - 31) = 10.25447 eV 2 --> A' + e( 30 - 31) = 10.25447 eV 2 --> A'' + e( 32 - 32) = 10.76925 eV 1 --> A'' + e( 33 - 34) = 17.98281 eV 2 --> 2 A' + e( 35 - 35) = 21.02375 eV 1 --> A' + e( 36 - 37) = 21.52309 eV 2 --> A' + e( 36 - 37) = 21.52309 eV 2 --> A'' + e( 38 - 38) = 21.67114 eV 1 --> A' + e( 39 - 39) = 22.84488 eV 1 --> A'' + e( 40 - 41) = 23.22845 eV 2 --> A' + e( 40 - 41) = 23.22845 eV 2 --> A'' + e( 42 - 43) = 23.65589 eV 2 --> A' + e( 42 - 43) = 23.65589 eV 2 --> A'' + e( 44 - 45) = 23.76487 eV 2 --> 2 A' + e( 46 - 46) = 24.07169 eV 1 --> A'' + e( 47 - 48) = 24.27262 eV 2 --> A' + e( 47 - 48) = 24.27262 eV 2 --> A'' + e( 49 - 50) = 24.98214 eV 2 --> 2 A' + e( 51 - 52) = 24.99022 eV 2 --> 2 A'' + e( 53 - 53) = 25.07746 eV 1 --> A' + e( 54 - 55) = 25.75398 eV 2 --> A' + e( 54 - 55) = 25.75398 eV 2 --> A'' + e( 56 - 57) = 25.98398 eV 2 --> A' + e( 56 - 57) = 25.98398 eV 2 --> A'' + e( 58 - 59) = 26.01264 eV 2 --> A' + e( 58 - 59) = 26.01264 eV 2 --> A'' + e( 60 - 60) = 26.52004 eV 1 --> A' + e( 61 - 62) = 27.10785 eV 2 --> A' + e( 61 - 62) = 27.10785 eV 2 --> A'' + e( 63 - 63) = 27.17856 eV 1 --> A' + e( 64 - 64) = 27.52226 eV 1 --> A' + e( 65 - 65) = 32.22540 eV 1 --> A' + e( 66 - 67) = 33.14328 eV 2 --> A' + e( 66 - 67) = 33.14328 eV 2 --> A'' + e( 68 - 69) = 33.62036 eV 2 --> 2 A' + e( 70 - 70) = 33.75621 eV 1 --> A' + e( 71 - 71) = 33.94310 eV 1 --> A'' + e( 72 - 73) = 34.08838 eV 2 --> A' + e( 72 - 73) = 34.08838 eV 2 --> A'' + e( 74 - 75) = 34.46116 eV 2 --> A' + e( 74 - 75) = 34.46116 eV 2 --> A'' + e( 76 - 76) = 34.80342 eV 1 --> A'' + e( 77 - 78) = 35.38125 eV 2 --> A' + e( 77 - 78) = 35.38125 eV 2 --> A'' + e( 79 - 80) = 35.55810 eV 2 --> 2 A' + e( 81 - 81) = 37.91508 eV 1 --> A' + e( 82 - 83) = 38.27623 eV 2 --> A' + e( 82 - 83) = 38.27623 eV 2 --> A'' + e( 84 - 84) = 38.32511 eV 1 --> A' + e( 85 - 86) = 42.80801 eV 2 --> 2 A'' + e( 87 - 88) = 43.16165 eV 2 --> A' + e( 87 - 88) = 43.16165 eV 2 --> A'' + e( 89 - 90) = 44.60876 eV 2 --> A' + e( 89 - 90) = 44.60876 eV 2 --> A'' + e( 91 - 92) = 45.59455 eV 2 --> 2 A' + e( 93 - 94) = 46.54986 eV 2 --> 2 A'' + e( 95 - 95) = 46.67664 eV 1 --> A' + e( 96 - 97) = 46.70905 eV 2 --> A' + e( 96 - 97) = 46.70905 eV 2 --> A'' + e( 98 - 98) = 46.76231 eV 1 --> A' + e( 99 - 99) = 48.45142 eV 1 --> A' + e(100 -101) = 49.44611 eV 2 --> A' + e(100 -101) = 49.44611 eV 2 --> A'' + e(102 -103) = 49.71067 eV 2 --> 2 A' + e(104 -104) = 50.36347 eV 1 --> A' + e(105 -105) = 54.17970 eV 1 --> A' + e(106 -107) = 54.42670 eV 2 --> 2 A'' + e(108 -109) = 54.61986 eV 2 --> 2 A' + e(110 -111) = 54.84568 eV 2 --> A' + e(110 -111) = 54.84568 eV 2 --> A'' + e(112 -112) = 55.32567 eV 1 --> A'' + e(113 -114) = 55.64647 eV 2 --> A' + e(113 -114) = 55.64647 eV 2 --> A'' + e(115 -115) = 55.89275 eV 1 --> A' + e(116 -117) = 55.95142 eV 2 --> A' + e(116 -117) = 55.95142 eV 2 --> A'' + e(118 -119) = 56.13969 eV 2 --> A' + e(118 -119) = 56.13969 eV 2 --> A'' + e(120 -120) = 56.14410 eV 1 --> A' + e(121 -121) = 56.34874 eV 1 --> A'' + e(122 -122) = 56.55802 eV 1 --> A' + e(123 -124) = 57.85110 eV 2 --> A' + e(123 -124) = 57.85110 eV 2 --> A'' + e(125 -126) = 58.02515 eV 2 --> A' + e(125 -126) = 58.02515 eV 2 --> A'' + e(127 -128) = 59.25792 eV 2 --> 2 A' + e(129 -130) = 59.41517 eV 2 --> A' + e(129 -130) = 59.41517 eV 2 --> A'' + e(131 -132) = 61.67707 eV 2 --> A' + e(131 -132) = 61.67707 eV 2 --> A'' + e(133 -134) = 62.17398 eV 2 --> A' + e(133 -134) = 62.17398 eV 2 --> A'' + e(135 -135) = 63.26190 eV 1 --> A'' + e(136 -137) = 64.25353 eV 2 --> 2 A' + e(138 -139) = 64.69085 eV 2 --> A' + e(138 -139) = 64.69085 eV 2 --> A'' + e(140 -140) = 65.26987 eV 1 --> A'' + e(141 -142) = 66.63643 eV 2 --> 2 A'' + e(143 -143) = 66.80647 eV 1 --> A' + e(144 -145) = 68.13029 eV 2 --> A' + e(144 -145) = 68.13029 eV 2 --> A'' + e(146 -147) = 68.73799 eV 2 --> A' + e(146 -147) = 68.73799 eV 2 --> A'' + e(148 -148) = 68.76464 eV 1 --> A'' + e(149 -149) = 68.82459 eV 1 --> A'' + e(150 -150) = 69.16336 eV 1 --> A' + e(151 -152) = 69.17095 eV 2 --> A' + e(151 -152) = 69.17095 eV 2 --> A'' + e(153 -154) = 69.25980 eV 2 --> A' + e(153 -154) = 69.25980 eV 2 --> A'' + e(155 -156) = 69.48818 eV 2 --> A' + e(155 -156) = 69.48818 eV 2 --> A'' + e(157 -157) = 69.99701 eV 1 --> A' + e(158 -158) = 70.32022 eV 1 --> A' + e(159 -160) = 70.66634 eV 2 --> A' + e(159 -160) = 70.66634 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.50000, 0.03333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.80961 eV 2 --> 2 A' + e( 3 - 3) = -4.19792 eV 1 --> A' + e( 4 - 5) = -3.62660 eV 2 --> A' + e( 4 - 5) = -3.62660 eV 2 --> A'' + e( 6 - 6) = -3.06855 eV 1 --> A' + e( 7 - 8) = 0.99741 eV 2 --> A' + e( 7 - 8) = 0.99741 eV 2 --> A'' + e( 9 - 10) = 1.73485 eV 2 --> A' + e( 9 - 10) = 1.73485 eV 2 --> A'' + e( 11 - 11) = 4.15804 eV 1 --> A' + e( 12 - 13) = 4.67622 eV 2 --> A' + e( 12 - 13) = 4.67622 eV 2 --> A'' + e( 14 - 15) = 4.75442 eV 2 --> A' + e( 14 - 15) = 4.75442 eV 2 --> A'' + e( 16 - 16) = 5.21741 eV 1 --> A' + e( 17 - 17) = 5.30185 eV 1 --> A' + e( 18 - 19) = 5.45434 eV 2 --> A' + e( 18 - 19) = 5.45434 eV 2 --> A'' + e( 20 - 21) = 5.78077 eV 2 --> A' + e( 20 - 21) = 5.78077 eV 2 --> A'' + e( 22 - 22) = 6.27261 eV 1 --> A' + e( 23 - 24) = 8.61932 eV 2 --> 2 A' + e( 25 - 26) = 9.27549 eV 2 --> 2 A'' + e( 27 - 28) = 9.40976 eV 2 --> 2 A' + e( 29 - 29) = 10.02109 eV 1 --> A'' + e( 30 - 31) = 10.27825 eV 2 --> A' + e( 30 - 31) = 10.27825 eV 2 --> A'' + e( 32 - 32) = 10.72562 eV 1 --> A'' + e( 33 - 34) = 17.95936 eV 2 --> 2 A' + e( 35 - 35) = 21.06338 eV 1 --> A' + e( 36 - 37) = 21.49103 eV 2 --> A' + e( 36 - 37) = 21.49103 eV 2 --> A'' + e( 38 - 38) = 21.64024 eV 1 --> A' + e( 39 - 39) = 22.90990 eV 1 --> A'' + e( 40 - 41) = 23.27082 eV 2 --> A' + e( 40 - 41) = 23.27082 eV 2 --> A'' + e( 42 - 43) = 23.70663 eV 2 --> A' + e( 42 - 43) = 23.70663 eV 2 --> A'' + e( 44 - 45) = 23.74903 eV 2 --> 2 A' + e( 46 - 46) = 24.00073 eV 1 --> A'' + e( 47 - 48) = 24.26733 eV 2 --> A' + e( 47 - 48) = 24.26733 eV 2 --> A'' + e( 49 - 50) = 24.99197 eV 2 --> 2 A' + e( 51 - 52) = 24.99842 eV 2 --> 2 A'' + e( 53 - 53) = 25.15646 eV 1 --> A' + e( 54 - 55) = 25.73380 eV 2 --> A' + e( 54 - 55) = 25.73380 eV 2 --> A'' + e( 56 - 57) = 25.94618 eV 2 --> A' + e( 56 - 57) = 25.94618 eV 2 --> A'' + e( 58 - 59) = 25.97545 eV 2 --> A' + e( 58 - 59) = 25.97545 eV 2 --> A'' + e( 60 - 60) = 26.44052 eV 1 --> A' + e( 61 - 62) = 27.15235 eV 2 --> A' + e( 61 - 62) = 27.15235 eV 2 --> A'' + e( 63 - 63) = 27.19213 eV 1 --> A' + e( 64 - 64) = 27.49851 eV 1 --> A' + e( 65 - 65) = 32.32856 eV 1 --> A' + e( 66 - 67) = 33.13131 eV 2 --> A' + e( 66 - 67) = 33.13131 eV 2 --> A'' + e( 68 - 69) = 33.61082 eV 2 --> 2 A' + e( 70 - 70) = 33.69234 eV 1 --> A' + e( 71 - 71) = 33.97838 eV 1 --> A'' + e( 72 - 73) = 34.16899 eV 2 --> A' + e( 72 - 73) = 34.16899 eV 2 --> A'' + e( 74 - 75) = 34.43191 eV 2 --> A' + e( 74 - 75) = 34.43191 eV 2 --> A'' + e( 76 - 76) = 34.74358 eV 1 --> A'' + e( 77 - 78) = 35.31855 eV 2 --> A' + e( 77 - 78) = 35.31855 eV 2 --> A'' + e( 79 - 80) = 35.56366 eV 2 --> 2 A' + e( 81 - 81) = 37.94567 eV 1 --> A' + e( 82 - 83) = 38.25185 eV 2 --> A' + e( 82 - 83) = 38.25185 eV 2 --> A'' + e( 84 - 84) = 38.31127 eV 1 --> A' + e( 85 - 86) = 42.87154 eV 2 --> 2 A'' + e( 87 - 88) = 43.24784 eV 2 --> A' + e( 87 - 88) = 43.24784 eV 2 --> A'' + e( 89 - 90) = 44.54103 eV 2 --> A' + e( 89 - 90) = 44.54103 eV 2 --> A'' + e( 91 - 92) = 45.68399 eV 2 --> 2 A' + e( 93 - 94) = 46.45837 eV 2 --> 2 A'' + e( 95 - 95) = 46.67575 eV 1 --> A' + e( 96 - 97) = 46.70812 eV 2 --> A' + e( 96 - 97) = 46.70812 eV 2 --> A'' + e( 98 - 98) = 46.75822 eV 1 --> A' + e( 99 - 99) = 48.55811 eV 1 --> A' + e(100 -101) = 49.43970 eV 2 --> A' + e(100 -101) = 49.43970 eV 2 --> A'' + e(102 -103) = 49.60572 eV 2 --> 2 A' + e(104 -104) = 50.26006 eV 1 --> A' + e(105 -105) = 54.26383 eV 1 --> A' + e(106 -107) = 54.45437 eV 2 --> 2 A'' + e(108 -109) = 54.60722 eV 2 --> 2 A' + e(110 -111) = 54.88208 eV 2 --> A' + e(110 -111) = 54.88208 eV 2 --> A'' + e(112 -112) = 55.38082 eV 1 --> A'' + e(113 -114) = 55.76021 eV 2 --> A' + e(113 -114) = 55.76021 eV 2 --> A'' + e(115 -115) = 55.90301 eV 1 --> A' + e(116 -117) = 55.98066 eV 2 --> A' + e(116 -117) = 55.98066 eV 2 --> A'' + e(118 -118) = 56.02065 eV 1 --> A' + e(119 -120) = 56.08493 eV 2 --> A' + e(119 -120) = 56.08493 eV 2 --> A'' + e(121 -121) = 56.29065 eV 1 --> A'' + e(122 -122) = 56.49287 eV 1 --> A' + e(123 -124) = 57.72799 eV 2 --> A' + e(123 -124) = 57.72799 eV 2 --> A'' + e(125 -126) = 58.14683 eV 2 --> A' + e(125 -126) = 58.14683 eV 2 --> A'' + e(127 -128) = 59.26946 eV 2 --> 2 A' + e(129 -130) = 59.40477 eV 2 --> A' + e(129 -130) = 59.40477 eV 2 --> A'' + e(131 -132) = 61.64436 eV 2 --> A' + e(131 -132) = 61.64436 eV 2 --> A'' + e(133 -134) = 62.06825 eV 2 --> A' + e(133 -134) = 62.06825 eV 2 --> A'' + e(135 -135) = 63.46240 eV 1 --> A'' + e(136 -137) = 64.24543 eV 2 --> 2 A' + e(138 -139) = 64.71139 eV 2 --> A' + e(138 -139) = 64.71139 eV 2 --> A'' + e(140 -140) = 65.27297 eV 1 --> A'' + e(141 -142) = 66.60836 eV 2 --> 2 A'' + e(143 -143) = 67.02441 eV 1 --> A' + e(144 -145) = 68.15002 eV 2 --> A' + e(144 -145) = 68.15002 eV 2 --> A'' + e(146 -146) = 68.69677 eV 1 --> A'' + e(147 -147) = 68.74579 eV 1 --> A'' + e(148 -149) = 68.81849 eV 2 --> A' + e(148 -149) = 68.81849 eV 2 --> A'' + e(150 -151) = 69.17755 eV 2 --> A' + e(150 -151) = 69.17755 eV 2 --> A'' + e(152 -153) = 69.19789 eV 2 --> A' + e(152 -153) = 69.19789 eV 2 --> A'' + e(154 -154) = 69.23151 eV 1 --> A' + e(155 -156) = 69.52367 eV 2 --> A' + e(155 -156) = 69.52367 eV 2 --> A'' + e(157 -157) = 69.96215 eV 1 --> A' + e(158 -158) = 70.16011 eV 1 --> A' + e(159 -160) = 70.65105 eV 2 --> A' + e(159 -160) = 70.65105 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02917, 0.50000, 0.02917 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.81427 eV 2 --> 2 A' + e( 3 - 3) = -4.13044 eV 1 --> A' + e( 4 - 5) = -3.63120 eV 2 --> A' + e( 4 - 5) = -3.63120 eV 2 --> A'' + e( 6 - 6) = -3.14196 eV 1 --> A' + e( 7 - 8) = 1.04827 eV 2 --> A' + e( 7 - 8) = 1.04827 eV 2 --> A'' + e( 9 - 10) = 1.69714 eV 2 --> A' + e( 9 - 10) = 1.69714 eV 2 --> A'' + e( 11 - 11) = 4.22062 eV 1 --> A' + e( 12 - 13) = 4.67540 eV 2 --> A' + e( 12 - 13) = 4.67540 eV 2 --> A'' + e( 14 - 15) = 4.78371 eV 2 --> A' + e( 14 - 15) = 4.78371 eV 2 --> A'' + e( 16 - 16) = 5.14750 eV 1 --> A' + e( 17 - 17) = 5.35788 eV 1 --> A' + e( 18 - 19) = 5.40003 eV 2 --> A' + e( 18 - 19) = 5.40003 eV 2 --> A'' + e( 20 - 21) = 5.77785 eV 2 --> A' + e( 20 - 21) = 5.77785 eV 2 --> A'' + e( 22 - 22) = 6.20761 eV 1 --> A' + e( 23 - 24) = 8.66815 eV 2 --> 2 A' + e( 25 - 26) = 9.27264 eV 2 --> 2 A'' + e( 27 - 28) = 9.38480 eV 2 --> 2 A' + e( 29 - 29) = 10.06510 eV 1 --> A'' + e( 30 - 31) = 10.30035 eV 2 --> A' + e( 30 - 31) = 10.30035 eV 2 --> A'' + e( 32 - 32) = 10.68188 eV 1 --> A'' + e( 33 - 34) = 17.93848 eV 2 --> 2 A' + e( 35 - 35) = 21.10276 eV 1 --> A' + e( 36 - 37) = 21.46259 eV 2 --> A' + e( 36 - 37) = 21.46259 eV 2 --> A'' + e( 38 - 38) = 21.60855 eV 1 --> A' + e( 39 - 39) = 22.97533 eV 1 --> A'' + e( 40 - 41) = 23.30933 eV 2 --> A' + e( 40 - 41) = 23.30933 eV 2 --> A'' + e( 42 - 43) = 23.73507 eV 2 --> 2 A' + e( 44 - 45) = 23.75679 eV 2 --> A' + e( 44 - 45) = 23.75679 eV 2 --> A'' + e( 46 - 46) = 23.93006 eV 1 --> A'' + e( 47 - 48) = 24.25761 eV 2 --> A' + e( 47 - 48) = 24.25761 eV 2 --> A'' + e( 49 - 50) = 25.00069 eV 2 --> 2 A' + e( 51 - 52) = 25.00566 eV 2 --> 2 A'' + e( 53 - 53) = 25.23572 eV 1 --> A' + e( 54 - 55) = 25.71858 eV 2 --> A' + e( 54 - 55) = 25.71858 eV 2 --> A'' + e( 56 - 57) = 25.91302 eV 2 --> A' + e( 56 - 57) = 25.91302 eV 2 --> A'' + e( 58 - 59) = 25.93965 eV 2 --> A' + e( 58 - 59) = 25.93965 eV 2 --> A'' + e( 60 - 60) = 26.36062 eV 1 --> A' + e( 61 - 62) = 27.19220 eV 2 --> A' + e( 61 - 62) = 27.19220 eV 2 --> A'' + e( 63 - 63) = 27.20642 eV 1 --> A' + e( 64 - 64) = 27.47523 eV 1 --> A' + e( 65 - 65) = 32.43013 eV 1 --> A' + e( 66 - 67) = 33.12078 eV 2 --> A' + e( 66 - 67) = 33.12078 eV 2 --> A'' + e( 68 - 69) = 33.60239 eV 2 --> 2 A' + e( 70 - 70) = 33.62576 eV 1 --> A' + e( 71 - 71) = 34.01519 eV 1 --> A'' + e( 72 - 73) = 34.24870 eV 2 --> A' + e( 72 - 73) = 34.24870 eV 2 --> A'' + e( 74 - 75) = 34.40553 eV 2 --> A' + e( 74 - 75) = 34.40553 eV 2 --> A'' + e( 76 - 76) = 34.68509 eV 1 --> A'' + e( 77 - 78) = 35.25475 eV 2 --> A' + e( 77 - 78) = 35.25475 eV 2 --> A'' + e( 79 - 80) = 35.56857 eV 2 --> 2 A' + e( 81 - 81) = 37.97545 eV 1 --> A' + e( 82 - 83) = 38.23048 eV 2 --> A' + e( 82 - 83) = 38.23048 eV 2 --> A'' + e( 84 - 84) = 38.29632 eV 1 --> A' + e( 85 - 86) = 42.93056 eV 2 --> 2 A'' + e( 87 - 88) = 43.33401 eV 2 --> A' + e( 87 - 88) = 43.33401 eV 2 --> A'' + e( 89 - 90) = 44.47087 eV 2 --> A' + e( 89 - 90) = 44.47087 eV 2 --> A'' + e( 91 - 92) = 45.76724 eV 2 --> 2 A' + e( 93 - 94) = 46.37467 eV 2 --> 2 A'' + e( 95 - 95) = 46.67602 eV 1 --> A' + e( 96 - 97) = 46.70746 eV 2 --> A' + e( 96 - 97) = 46.70746 eV 2 --> A'' + e( 98 - 98) = 46.75304 eV 1 --> A' + e( 99 - 99) = 48.66505 eV 1 --> A' + e(100 -101) = 49.43407 eV 2 --> A' + e(100 -101) = 49.43407 eV 2 --> A'' + e(102 -103) = 49.50872 eV 2 --> 2 A' + e(104 -104) = 50.15610 eV 1 --> A' + e(105 -105) = 54.35225 eV 1 --> A' + e(106 -107) = 54.47893 eV 2 --> 2 A'' + e(108 -109) = 54.59612 eV 2 --> 2 A' + e(110 -111) = 54.91755 eV 2 --> A' + e(110 -111) = 54.91755 eV 2 --> A'' + e(112 -112) = 55.43622 eV 1 --> A'' + e(113 -114) = 55.87598 eV 2 --> A' + e(113 -114) = 55.87598 eV 2 --> A'' + e(115 -115) = 55.89773 eV 1 --> A' + e(116 -116) = 55.91615 eV 1 --> A' + e(117 -118) = 56.00668 eV 2 --> A' + e(117 -118) = 56.00668 eV 2 --> A'' + e(119 -120) = 56.03328 eV 2 --> A' + e(119 -120) = 56.03328 eV 2 --> A'' + e(121 -121) = 56.23265 eV 1 --> A'' + e(122 -122) = 56.43114 eV 1 --> A' + e(123 -124) = 57.60397 eV 2 --> A' + e(123 -124) = 57.60397 eV 2 --> A'' + e(125 -126) = 58.26671 eV 2 --> A' + e(125 -126) = 58.26671 eV 2 --> A'' + e(127 -128) = 59.27956 eV 2 --> 2 A' + e(129 -130) = 59.38643 eV 2 --> A' + e(129 -130) = 59.38643 eV 2 --> A'' + e(131 -132) = 61.61579 eV 2 --> A' + e(131 -132) = 61.61579 eV 2 --> A'' + e(133 -134) = 61.97122 eV 2 --> A' + e(133 -134) = 61.97122 eV 2 --> A'' + e(135 -135) = 63.65741 eV 1 --> A'' + e(136 -137) = 64.23830 eV 2 --> 2 A' + e(138 -139) = 64.73018 eV 2 --> A' + e(138 -139) = 64.73018 eV 2 --> A'' + e(140 -140) = 65.26407 eV 1 --> A'' + e(141 -142) = 66.58342 eV 2 --> 2 A'' + e(143 -143) = 67.24081 eV 1 --> A' + e(144 -145) = 68.17540 eV 2 --> A' + e(144 -145) = 68.17540 eV 2 --> A'' + e(146 -146) = 68.63389 eV 1 --> A'' + e(147 -147) = 68.67065 eV 1 --> A'' + e(148 -149) = 68.89572 eV 2 --> A' + e(148 -149) = 68.89572 eV 2 --> A'' + e(150 -151) = 69.09767 eV 2 --> A' + e(150 -151) = 69.09767 eV 2 --> A'' + e(152 -153) = 69.22198 eV 2 --> A' + e(152 -153) = 69.22198 eV 2 --> A'' + e(154 -154) = 69.29592 eV 1 --> A' + e(155 -156) = 69.55552 eV 2 --> A' + e(155 -156) = 69.55552 eV 2 --> A'' + e(157 -157) = 69.92699 eV 1 --> A' + e(158 -158) = 69.99428 eV 1 --> A' + e(159 -160) = 70.64154 eV 2 --> A' + e(159 -160) = 70.64154 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.50000, 0.02500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.81831 eV 2 --> 2 A' + e( 3 - 3) = -4.06294 eV 1 --> A' + e( 4 - 5) = -3.63510 eV 2 --> A' + e( 4 - 5) = -3.63510 eV 2 --> A'' + e( 6 - 6) = -3.21504 eV 1 --> A' + e( 7 - 8) = 1.09888 eV 2 --> A' + e( 7 - 8) = 1.09888 eV 2 --> A'' + e( 9 - 10) = 1.65771 eV 2 --> A' + e( 9 - 10) = 1.65771 eV 2 --> A'' + e( 11 - 11) = 4.28371 eV 1 --> A' + e( 12 - 13) = 4.67479 eV 2 --> A' + e( 12 - 13) = 4.67479 eV 2 --> A'' + e( 14 - 15) = 4.81555 eV 2 --> A' + e( 14 - 15) = 4.81555 eV 2 --> A'' + e( 16 - 16) = 5.07807 eV 1 --> A' + e( 17 - 18) = 5.34672 eV 2 --> A' + e( 17 - 18) = 5.34672 eV 2 --> A'' + e( 19 - 19) = 5.41460 eV 1 --> A' + e( 20 - 21) = 5.77556 eV 2 --> A' + e( 20 - 21) = 5.77556 eV 2 --> A'' + e( 22 - 22) = 6.14280 eV 1 --> A' + e( 23 - 24) = 8.71368 eV 2 --> 2 A' + e( 25 - 26) = 9.27018 eV 2 --> 2 A'' + e( 27 - 28) = 9.36008 eV 2 --> 2 A' + e( 29 - 29) = 10.10916 eV 1 --> A'' + e( 30 - 31) = 10.32007 eV 2 --> A' + e( 30 - 31) = 10.32007 eV 2 --> A'' + e( 32 - 32) = 10.63806 eV 1 --> A'' + e( 33 - 34) = 17.92024 eV 2 --> 2 A' + e( 35 - 35) = 21.14185 eV 1 --> A' + e( 36 - 37) = 21.43803 eV 2 --> A' + e( 36 - 37) = 21.43803 eV 2 --> A'' + e( 38 - 38) = 21.57610 eV 1 --> A' + e( 39 - 39) = 23.04075 eV 1 --> A'' + e( 40 - 41) = 23.34420 eV 2 --> A' + e( 40 - 41) = 23.34420 eV 2 --> A'' + e( 42 - 43) = 23.72299 eV 2 --> 2 A' + e( 44 - 45) = 23.80619 eV 2 --> A' + e( 44 - 45) = 23.80619 eV 2 --> A'' + e( 46 - 46) = 23.85968 eV 1 --> A'' + e( 47 - 48) = 24.24341 eV 2 --> A' + e( 47 - 48) = 24.24341 eV 2 --> A'' + e( 49 - 50) = 25.00826 eV 2 --> 2 A' + e( 51 - 52) = 25.01194 eV 2 --> 2 A'' + e( 53 - 53) = 25.31497 eV 1 --> A' + e( 54 - 55) = 25.70840 eV 2 --> A' + e( 54 - 55) = 25.70840 eV 2 --> A'' + e( 56 - 57) = 25.88406 eV 2 --> A' + e( 56 - 57) = 25.88406 eV 2 --> A'' + e( 58 - 59) = 25.90542 eV 2 --> A' + e( 58 - 59) = 25.90542 eV 2 --> A'' + e( 60 - 60) = 26.28045 eV 1 --> A' + e( 61 - 61) = 27.22141 eV 1 --> A' + e( 62 - 63) = 27.22800 eV 2 --> A' + e( 62 - 63) = 27.22800 eV 2 --> A'' + e( 64 - 64) = 27.45245 eV 1 --> A' + e( 65 - 65) = 32.52997 eV 1 --> A' + e( 66 - 67) = 33.11189 eV 2 --> A' + e( 66 - 67) = 33.11189 eV 2 --> A'' + e( 68 - 68) = 33.55294 eV 1 --> A' + e( 69 - 70) = 33.59506 eV 2 --> 2 A' + e( 71 - 71) = 34.05352 eV 1 --> A'' + e( 72 - 73) = 34.32746 eV 2 --> A' + e( 72 - 73) = 34.32746 eV 2 --> A'' + e( 74 - 75) = 34.38226 eV 2 --> A' + e( 74 - 75) = 34.38226 eV 2 --> A'' + e( 76 - 76) = 34.62798 eV 1 --> A'' + e( 77 - 78) = 35.18984 eV 2 --> A' + e( 77 - 78) = 35.18984 eV 2 --> A'' + e( 79 - 80) = 35.57283 eV 2 --> 2 A' + e( 81 - 81) = 38.00441 eV 1 --> A' + e( 82 - 83) = 38.21209 eV 2 --> A' + e( 82 - 83) = 38.21209 eV 2 --> A'' + e( 84 - 84) = 38.28028 eV 1 --> A' + e( 85 - 86) = 42.98423 eV 2 --> 2 A'' + e( 87 - 88) = 43.42006 eV 2 --> A' + e( 87 - 88) = 43.42006 eV 2 --> A'' + e( 89 - 90) = 44.39848 eV 2 --> A' + e( 89 - 90) = 44.39848 eV 2 --> A'' + e( 91 - 92) = 45.84318 eV 2 --> 2 A' + e( 93 - 94) = 46.29961 eV 2 --> 2 A'' + e( 95 - 95) = 46.67742 eV 1 --> A' + e( 96 - 97) = 46.70690 eV 2 --> A' + e( 96 - 97) = 46.70690 eV 2 --> A'' + e( 98 - 98) = 46.74679 eV 1 --> A' + e( 99 - 99) = 48.77216 eV 1 --> A' + e(100 -101) = 49.42084 eV 2 --> 2 A' + e(102 -103) = 49.42926 eV 2 --> A' + e(102 -103) = 49.42926 eV 2 --> A'' + e(104 -104) = 50.05162 eV 1 --> A' + e(105 -105) = 54.44388 eV 1 --> A' + e(106 -107) = 54.50033 eV 2 --> 2 A'' + e(108 -109) = 54.58653 eV 2 --> 2 A' + e(110 -111) = 54.95218 eV 2 --> A' + e(110 -111) = 54.95218 eV 2 --> A'' + e(112 -112) = 55.49185 eV 1 --> A'' + e(113 -113) = 55.77556 eV 1 --> A' + e(114 -114) = 55.93222 eV 1 --> A' + e(115 -116) = 55.98622 eV 2 --> A' + e(115 -116) = 55.98622 eV 2 --> A'' + e(117 -118) = 55.99358 eV 2 --> A' + e(117 -118) = 55.99358 eV 2 --> A'' + e(119 -120) = 56.03046 eV 2 --> A' + e(119 -120) = 56.03046 eV 2 --> A'' + e(121 -121) = 56.17401 eV 1 --> A'' + e(122 -122) = 56.37283 eV 1 --> A' + e(123 -124) = 57.47925 eV 2 --> A' + e(123 -124) = 57.47925 eV 2 --> A'' + e(125 -126) = 58.38429 eV 2 --> A' + e(125 -126) = 58.38429 eV 2 --> A'' + e(127 -128) = 59.28825 eV 2 --> 2 A' + e(129 -130) = 59.35949 eV 2 --> A' + e(129 -130) = 59.35949 eV 2 --> A'' + e(131 -132) = 61.59180 eV 2 --> A' + e(131 -132) = 61.59180 eV 2 --> A'' + e(133 -134) = 61.88363 eV 2 --> A' + e(133 -134) = 61.88363 eV 2 --> A'' + e(135 -135) = 63.84614 eV 1 --> A'' + e(136 -137) = 64.23213 eV 2 --> 2 A' + e(138 -139) = 64.74659 eV 2 --> A' + e(138 -139) = 64.74659 eV 2 --> A'' + e(140 -140) = 65.24191 eV 1 --> A'' + e(141 -142) = 66.56167 eV 2 --> 2 A'' + e(143 -143) = 67.45551 eV 1 --> A' + e(144 -145) = 68.20589 eV 2 --> A' + e(144 -145) = 68.20589 eV 2 --> A'' + e(146 -146) = 68.57664 eV 1 --> A'' + e(147 -147) = 68.60143 eV 1 --> A'' + e(148 -149) = 68.96850 eV 2 --> A' + e(148 -149) = 68.96850 eV 2 --> A'' + e(150 -151) = 69.02079 eV 2 --> A' + e(150 -151) = 69.02079 eV 2 --> A'' + e(152 -153) = 69.24265 eV 2 --> A' + e(152 -153) = 69.24265 eV 2 --> A'' + e(154 -154) = 69.35675 eV 1 --> A' + e(155 -156) = 69.58329 eV 2 --> A' + e(155 -156) = 69.58329 eV 2 --> A'' + e(157 -157) = 69.82304 eV 1 --> A' + e(158 -158) = 69.89059 eV 1 --> A' + e(159 -160) = 70.63872 eV 2 --> A' + e(159 -160) = 70.63872 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02083, 0.50000, 0.02083 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82173 eV 2 --> 2 A' + e( 3 - 3) = -3.99455 eV 1 --> A' + e( 4 - 5) = -3.63847 eV 2 --> A' + e( 4 - 5) = -3.63847 eV 2 --> A'' + e( 6 - 6) = -3.28779 eV 1 --> A' + e( 7 - 8) = 1.14918 eV 2 --> A' + e( 7 - 8) = 1.14918 eV 2 --> A'' + e( 9 - 10) = 1.61672 eV 2 --> A' + e( 9 - 10) = 1.61672 eV 2 --> A'' + e( 11 - 11) = 4.34730 eV 1 --> A' + e( 12 - 13) = 4.67417 eV 2 --> A' + e( 12 - 13) = 4.67417 eV 2 --> A'' + e( 14 - 15) = 4.84978 eV 2 --> A' + e( 14 - 15) = 4.84978 eV 2 --> A'' + e( 16 - 16) = 5.00911 eV 1 --> A' + e( 17 - 18) = 5.29447 eV 2 --> A' + e( 17 - 18) = 5.29447 eV 2 --> A'' + e( 19 - 19) = 5.47199 eV 1 --> A' + e( 20 - 21) = 5.77341 eV 2 --> A' + e( 20 - 21) = 5.77341 eV 2 --> A'' + e( 22 - 22) = 6.07886 eV 1 --> A' + e( 23 - 24) = 8.75536 eV 2 --> 2 A' + e( 25 - 26) = 9.26809 eV 2 --> 2 A'' + e( 27 - 28) = 9.33611 eV 2 --> 2 A' + e( 29 - 29) = 10.15326 eV 1 --> A'' + e( 30 - 31) = 10.33648 eV 2 --> A' + e( 30 - 31) = 10.33648 eV 2 --> A'' + e( 32 - 32) = 10.59415 eV 1 --> A'' + e( 33 - 34) = 17.90470 eV 2 --> 2 A' + e( 35 - 35) = 21.18062 eV 1 --> A' + e( 36 - 37) = 21.41695 eV 2 --> A' + e( 36 - 37) = 21.41695 eV 2 --> A'' + e( 38 - 38) = 21.54293 eV 1 --> A' + e( 39 - 39) = 23.10697 eV 1 --> A'' + e( 40 - 41) = 23.37392 eV 2 --> A' + e( 40 - 41) = 23.37392 eV 2 --> A'' + e( 42 - 43) = 23.71276 eV 2 --> 2 A' + e( 44 - 44) = 23.78961 eV 1 --> A'' + e( 45 - 46) = 23.85465 eV 2 --> A' + e( 45 - 46) = 23.85465 eV 2 --> A'' + e( 47 - 48) = 24.22480 eV 2 --> A' + e( 47 - 48) = 24.22480 eV 2 --> A'' + e( 49 - 50) = 25.01469 eV 2 --> 2 A' + e( 51 - 52) = 25.01727 eV 2 --> 2 A'' + e( 53 - 53) = 25.39469 eV 1 --> A' + e( 54 - 55) = 25.70321 eV 2 --> A' + e( 54 - 55) = 25.70321 eV 2 --> A'' + e( 56 - 57) = 25.85828 eV 2 --> A' + e( 56 - 57) = 25.85828 eV 2 --> A'' + e( 58 - 59) = 25.87294 eV 2 --> A' + e( 58 - 59) = 25.87294 eV 2 --> A'' + e( 60 - 60) = 26.20007 eV 1 --> A' + e( 61 - 61) = 27.23709 eV 1 --> A' + e( 62 - 63) = 27.25789 eV 2 --> A' + e( 62 - 63) = 27.25789 eV 2 --> A'' + e( 64 - 64) = 27.43017 eV 1 --> A' + e( 65 - 65) = 32.62796 eV 1 --> A' + e( 66 - 67) = 33.10414 eV 2 --> A' + e( 66 - 67) = 33.10414 eV 2 --> A'' + e( 68 - 68) = 33.48098 eV 1 --> A' + e( 69 - 70) = 33.58884 eV 2 --> 2 A' + e( 71 - 71) = 34.09335 eV 1 --> A'' + e( 72 - 73) = 34.36206 eV 2 --> A' + e( 72 - 73) = 34.36206 eV 2 --> A'' + e( 74 - 75) = 34.40526 eV 2 --> A' + e( 74 - 75) = 34.40526 eV 2 --> A'' + e( 76 - 76) = 34.57226 eV 1 --> A'' + e( 77 - 78) = 35.12383 eV 2 --> A' + e( 77 - 78) = 35.12383 eV 2 --> A'' + e( 79 - 80) = 35.57643 eV 2 --> 2 A' + e( 81 - 81) = 38.03250 eV 1 --> A' + e( 82 - 83) = 38.19658 eV 2 --> A' + e( 82 - 83) = 38.19658 eV 2 --> A'' + e( 84 - 84) = 38.26316 eV 1 --> A' + e( 85 - 86) = 43.03170 eV 2 --> 2 A'' + e( 87 - 88) = 43.50588 eV 2 --> A' + e( 87 - 88) = 43.50588 eV 2 --> A'' + e( 89 - 90) = 44.32406 eV 2 --> A' + e( 89 - 90) = 44.32406 eV 2 --> A'' + e( 91 - 92) = 45.91058 eV 2 --> 2 A' + e( 93 - 94) = 46.23402 eV 2 --> 2 A'' + e( 95 - 95) = 46.67987 eV 1 --> A' + e( 96 - 97) = 46.70638 eV 2 --> A' + e( 96 - 97) = 46.70638 eV 2 --> A'' + e( 98 - 98) = 46.74017 eV 1 --> A' + e( 99 - 99) = 48.87941 eV 1 --> A' + e(100 -101) = 49.34331 eV 2 --> 2 A' + e(102 -103) = 49.42516 eV 2 --> A' + e(102 -103) = 49.42516 eV 2 --> A'' + e(104 -104) = 49.94665 eV 1 --> A' + e(105 -106) = 54.51853 eV 2 --> 2 A'' + e(107 -107) = 54.54001 eV 1 --> A' + e(108 -109) = 54.57845 eV 2 --> 2 A' + e(110 -111) = 54.98372 eV 2 --> A' + e(110 -111) = 54.98372 eV 2 --> A'' + e(112 -112) = 55.54771 eV 1 --> A'' + e(113 -113) = 55.65432 eV 1 --> A' + e(114 -115) = 55.94284 eV 2 --> A' + e(114 -115) = 55.94284 eV 2 --> A'' + e(116 -116) = 55.95129 eV 1 --> A' + e(117 -118) = 56.04980 eV 2 --> A' + e(117 -118) = 56.04980 eV 2 --> A'' + e(119 -120) = 56.11280 eV 2 --> A' + e(119 -120) = 56.11280 eV 2 --> A'' + e(121 -121) = 56.11624 eV 1 --> A'' + e(122 -122) = 56.31794 eV 1 --> A' + e(123 -124) = 57.35403 eV 2 --> A' + e(123 -124) = 57.35403 eV 2 --> A'' + e(125 -126) = 58.49899 eV 2 --> A' + e(125 -126) = 58.49899 eV 2 --> A'' + e(127 -128) = 59.29557 eV 2 --> 2 A' + e(129 -130) = 59.32344 eV 2 --> A' + e(129 -130) = 59.32344 eV 2 --> A'' + e(131 -132) = 61.57288 eV 2 --> A' + e(131 -132) = 61.57288 eV 2 --> A'' + e(133 -134) = 61.80610 eV 2 --> A' + e(133 -134) = 61.80610 eV 2 --> A'' + e(135 -135) = 64.02765 eV 1 --> A'' + e(136 -137) = 64.22691 eV 2 --> 2 A' + e(138 -139) = 64.75978 eV 2 --> A' + e(138 -139) = 64.75978 eV 2 --> A'' + e(140 -140) = 65.20535 eV 1 --> A'' + e(141 -142) = 66.54317 eV 2 --> 2 A'' + e(143 -143) = 67.66833 eV 1 --> A' + e(144 -145) = 68.24072 eV 2 --> A' + e(144 -145) = 68.24072 eV 2 --> A'' + e(146 -146) = 68.52574 eV 1 --> A'' + e(147 -147) = 68.54015 eV 1 --> A'' + e(148 -149) = 68.94607 eV 2 --> A' + e(148 -149) = 68.94607 eV 2 --> A'' + e(150 -151) = 69.03565 eV 2 --> A' + e(150 -151) = 69.03565 eV 2 --> A'' + e(152 -153) = 69.25926 eV 2 --> A' + e(152 -153) = 69.25926 eV 2 --> A'' + e(154 -154) = 69.41422 eV 1 --> A' + e(155 -156) = 69.60657 eV 2 --> A' + e(155 -156) = 69.60657 eV 2 --> A'' + e(157 -157) = 69.64673 eV 1 --> A' + e(158 -158) = 69.85438 eV 1 --> A' + e(159 -160) = 70.64357 eV 2 --> A' + e(159 -160) = 70.64357 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.50000, 0.01667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82453 eV 2 --> 2 A' + e( 3 - 3) = -3.92571 eV 1 --> A' + e( 4 - 5) = -3.64123 eV 2 --> A' + e( 4 - 5) = -3.64123 eV 2 --> A'' + e( 6 - 6) = -3.36020 eV 1 --> A' + e( 7 - 8) = 1.19911 eV 2 --> A' + e( 7 - 8) = 1.19911 eV 2 --> A'' + e( 9 - 10) = 1.57434 eV 2 --> A' + e( 9 - 10) = 1.57434 eV 2 --> A'' + e( 11 - 11) = 4.41139 eV 1 --> A' + e( 12 - 13) = 4.67365 eV 2 --> A' + e( 12 - 13) = 4.67365 eV 2 --> A'' + e( 14 - 15) = 4.88647 eV 2 --> A' + e( 14 - 15) = 4.88647 eV 2 --> A'' + e( 16 - 16) = 4.94193 eV 1 --> A' + e( 17 - 18) = 5.24337 eV 2 --> A' + e( 17 - 18) = 5.24337 eV 2 --> A'' + e( 19 - 19) = 5.53003 eV 1 --> A' + e( 20 - 21) = 5.77165 eV 2 --> A' + e( 20 - 21) = 5.77165 eV 2 --> A'' + e( 22 - 22) = 6.01657 eV 1 --> A' + e( 23 - 24) = 8.79240 eV 2 --> 2 A' + e( 25 - 26) = 9.26638 eV 2 --> 2 A'' + e( 27 - 28) = 9.31361 eV 2 --> 2 A' + e( 29 - 29) = 10.19739 eV 1 --> A'' + e( 30 - 31) = 10.34996 eV 2 --> A' + e( 30 - 31) = 10.34996 eV 2 --> A'' + e( 32 - 32) = 10.55044 eV 1 --> A'' + e( 33 - 34) = 17.89191 eV 2 --> 2 A' + e( 35 - 35) = 21.21906 eV 1 --> A' + e( 36 - 37) = 21.39964 eV 2 --> A' + e( 36 - 37) = 21.39964 eV 2 --> A'' + e( 38 - 38) = 21.51029 eV 1 --> A' + e( 39 - 39) = 23.17398 eV 1 --> A'' + e( 40 - 41) = 23.39875 eV 2 --> A' + e( 40 - 41) = 23.39875 eV 2 --> A'' + e( 42 - 43) = 23.70441 eV 2 --> 2 A' + e( 44 - 44) = 23.71985 eV 1 --> A'' + e( 45 - 46) = 23.90241 eV 2 --> A' + e( 45 - 46) = 23.90241 eV 2 --> A'' + e( 47 - 48) = 24.20373 eV 2 --> A' + e( 47 - 48) = 24.20373 eV 2 --> A'' + e( 49 - 50) = 25.01997 eV 2 --> 2 A' + e( 51 - 52) = 25.02162 eV 2 --> 2 A'' + e( 53 - 53) = 25.47581 eV 1 --> A' + e( 54 - 55) = 25.70294 eV 2 --> A' + e( 54 - 55) = 25.70294 eV 2 --> A'' + e( 56 - 57) = 25.83668 eV 2 --> A' + e( 56 - 57) = 25.83668 eV 2 --> A'' + e( 58 - 59) = 25.84290 eV 2 --> A' + e( 58 - 59) = 25.84290 eV 2 --> A'' + e( 60 - 60) = 26.11955 eV 1 --> A' + e( 61 - 61) = 27.25505 eV 1 --> A' + e( 62 - 63) = 27.28256 eV 2 --> A' + e( 62 - 63) = 27.28256 eV 2 --> A'' + e( 64 - 64) = 27.40842 eV 1 --> A' + e( 65 - 65) = 32.72399 eV 1 --> A' + e( 66 - 67) = 33.09779 eV 2 --> A' + e( 66 - 67) = 33.09779 eV 2 --> A'' + e( 68 - 68) = 33.41073 eV 1 --> A' + e( 69 - 70) = 33.58375 eV 2 --> 2 A' + e( 71 - 71) = 34.13471 eV 1 --> A'' + e( 72 - 73) = 34.34526 eV 2 --> A' + e( 72 - 73) = 34.34526 eV 2 --> A'' + e( 74 - 75) = 34.48330 eV 2 --> A' + e( 74 - 75) = 34.48330 eV 2 --> A'' + e( 76 - 76) = 34.51793 eV 1 --> A'' + e( 77 - 78) = 35.05747 eV 2 --> A' + e( 77 - 78) = 35.05747 eV 2 --> A'' + e( 79 - 80) = 35.57938 eV 2 --> 2 A' + e( 81 - 81) = 38.06219 eV 1 --> A' + e( 82 - 83) = 38.18395 eV 2 --> A' + e( 82 - 83) = 38.18395 eV 2 --> A'' + e( 84 - 84) = 38.24496 eV 1 --> A' + e( 85 - 86) = 43.07209 eV 2 --> 2 A'' + e( 87 - 88) = 43.59137 eV 2 --> A' + e( 87 - 88) = 43.59137 eV 2 --> A'' + e( 89 - 90) = 44.24814 eV 2 --> A' + e( 89 - 90) = 44.24814 eV 2 --> A'' + e( 91 - 92) = 45.96815 eV 2 --> 2 A' + e( 93 - 94) = 46.17881 eV 2 --> 2 A'' + e( 95 - 95) = 46.68331 eV 1 --> A' + e( 96 - 97) = 46.70595 eV 2 --> A' + e( 96 - 97) = 46.70595 eV 2 --> A'' + e( 98 - 98) = 46.73405 eV 1 --> A' + e( 99 - 99) = 48.98713 eV 1 --> A' + e(100 -101) = 49.27743 eV 2 --> 2 A' + e(102 -103) = 49.42181 eV 2 --> A' + e(102 -103) = 49.42181 eV 2 --> A'' + e(104 -104) = 49.84122 eV 1 --> A' + e(105 -106) = 54.53348 eV 2 --> 2 A'' + e(107 -108) = 54.57186 eV 2 --> 2 A' + e(109 -109) = 54.64091 eV 1 --> A' + e(110 -111) = 55.01198 eV 2 --> A' + e(110 -111) = 55.01198 eV 2 --> A'' + e(112 -112) = 55.53424 eV 1 --> A' + e(113 -113) = 55.60379 eV 1 --> A'' + e(114 -115) = 55.90490 eV 2 --> A' + e(114 -115) = 55.90490 eV 2 --> A'' + e(116 -116) = 55.97420 eV 1 --> A' + e(117 -117) = 56.05925 eV 1 --> A'' + e(118 -119) = 56.06570 eV 2 --> A' + e(118 -119) = 56.06570 eV 2 --> A'' + e(120 -121) = 56.23356 eV 2 --> A' + e(120 -121) = 56.23356 eV 2 --> A'' + e(122 -122) = 56.26645 eV 1 --> A' + e(123 -124) = 57.22925 eV 2 --> A' + e(123 -124) = 57.22925 eV 2 --> A'' + e(125 -126) = 58.61024 eV 2 --> A' + e(125 -126) = 58.61024 eV 2 --> A'' + e(127 -128) = 59.27815 eV 2 --> A' + e(127 -128) = 59.27815 eV 2 --> A'' + e(129 -130) = 59.30152 eV 2 --> 2 A' + e(131 -132) = 61.56007 eV 2 --> A' + e(131 -132) = 61.56007 eV 2 --> A'' + e(133 -134) = 61.74118 eV 2 --> A' + e(133 -134) = 61.74118 eV 2 --> A'' + e(135 -135) = 64.20138 eV 1 --> A'' + e(136 -137) = 64.22265 eV 2 --> 2 A' + e(138 -139) = 64.77037 eV 2 --> A' + e(138 -139) = 64.77037 eV 2 --> A'' + e(140 -140) = 65.15353 eV 1 --> A'' + e(141 -142) = 66.52797 eV 2 --> 2 A'' + e(143 -143) = 67.88231 eV 1 --> A' + e(144 -145) = 68.27879 eV 2 --> A' + e(144 -145) = 68.27879 eV 2 --> A'' + e(146 -146) = 68.48205 eV 1 --> A'' + e(147 -147) = 68.48848 eV 1 --> A'' + e(148 -149) = 68.87544 eV 2 --> A' + e(148 -149) = 68.87544 eV 2 --> A'' + e(150 -151) = 69.09677 eV 2 --> A' + e(150 -151) = 69.09677 eV 2 --> A'' + e(152 -153) = 69.27107 eV 2 --> A' + e(152 -153) = 69.27107 eV 2 --> A'' + e(154 -154) = 69.46567 eV 1 --> A' + e(155 -155) = 69.46854 eV 1 --> A' + e(156 -157) = 69.62559 eV 2 --> A' + e(156 -157) = 69.62559 eV 2 --> A'' + e(158 -158) = 69.81994 eV 1 --> A' + e(159 -160) = 70.65710 eV 2 --> A' + e(159 -160) = 70.65710 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01250, 0.50000, 0.01250 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82671 eV 2 --> 2 A' + e( 3 - 3) = -3.85645 eV 1 --> A' + e( 4 - 5) = -3.64338 eV 2 --> A' + e( 4 - 5) = -3.64338 eV 2 --> A'' + e( 6 - 6) = -3.43225 eV 1 --> A' + e( 7 - 8) = 1.24865 eV 2 --> A' + e( 7 - 8) = 1.24865 eV 2 --> A'' + e( 9 - 10) = 1.53106 eV 2 --> A' + e( 9 - 10) = 1.53106 eV 2 --> A'' + e( 11 - 11) = 4.47598 eV 1 --> A' + e( 12 - 13) = 4.67325 eV 2 --> A' + e( 12 - 13) = 4.67325 eV 2 --> A'' + e( 14 - 14) = 4.87390 eV 1 --> A' + e( 15 - 16) = 4.92505 eV 2 --> A' + e( 15 - 16) = 4.92505 eV 2 --> A'' + e( 17 - 18) = 5.19349 eV 2 --> A' + e( 17 - 18) = 5.19349 eV 2 --> A'' + e( 19 - 19) = 5.58872 eV 1 --> A' + e( 20 - 21) = 5.77029 eV 2 --> A' + e( 20 - 21) = 5.77029 eV 2 --> A'' + e( 22 - 22) = 5.95370 eV 1 --> A' + e( 23 - 24) = 8.82372 eV 2 --> 2 A' + e( 25 - 26) = 9.26505 eV 2 --> 2 A'' + e( 27 - 28) = 9.29365 eV 2 --> 2 A' + e( 29 - 29) = 10.24155 eV 1 --> A'' + e( 30 - 31) = 10.36048 eV 2 --> A' + e( 30 - 31) = 10.36048 eV 2 --> A'' + e( 32 - 32) = 10.50641 eV 1 --> A'' + e( 33 - 34) = 17.88191 eV 2 --> 2 A' + e( 35 - 35) = 21.25711 eV 1 --> A' + e( 36 - 37) = 21.38614 eV 2 --> A' + e( 36 - 37) = 21.38614 eV 2 --> A'' + e( 38 - 38) = 21.47578 eV 1 --> A' + e( 39 - 39) = 23.24096 eV 1 --> A'' + e( 40 - 41) = 23.41839 eV 2 --> A' + e( 40 - 41) = 23.41839 eV 2 --> A'' + e( 42 - 42) = 23.65041 eV 1 --> A'' + e( 43 - 44) = 23.69791 eV 2 --> 2 A' + e( 45 - 46) = 23.94913 eV 2 --> A' + e( 45 - 46) = 23.94913 eV 2 --> A'' + e( 47 - 48) = 24.17695 eV 2 --> A' + e( 47 - 48) = 24.17695 eV 2 --> A'' + e( 49 - 50) = 25.02408 eV 2 --> 2 A' + e( 51 - 52) = 25.02501 eV 2 --> 2 A'' + e( 53 - 53) = 25.55590 eV 1 --> A' + e( 54 - 55) = 25.70772 eV 2 --> A' + e( 54 - 55) = 25.70772 eV 2 --> A'' + e( 56 - 57) = 25.81474 eV 2 --> A' + e( 56 - 57) = 25.81474 eV 2 --> A'' + e( 58 - 59) = 25.81954 eV 2 --> A' + e( 58 - 59) = 25.81954 eV 2 --> A'' + e( 60 - 60) = 26.03894 eV 1 --> A' + e( 61 - 61) = 27.27207 eV 1 --> A' + e( 62 - 63) = 27.30189 eV 2 --> A' + e( 62 - 63) = 27.30189 eV 2 --> A'' + e( 64 - 64) = 27.38720 eV 1 --> A' + e( 65 - 65) = 32.81795 eV 1 --> A' + e( 66 - 67) = 33.09285 eV 2 --> A' + e( 66 - 67) = 33.09285 eV 2 --> A'' + e( 68 - 68) = 33.33347 eV 1 --> A' + e( 69 - 70) = 33.57978 eV 2 --> 2 A' + e( 71 - 71) = 34.17752 eV 1 --> A'' + e( 72 - 73) = 34.33202 eV 2 --> A' + e( 72 - 73) = 34.33202 eV 2 --> A'' + e( 74 - 74) = 34.46501 eV 1 --> A'' + e( 75 - 76) = 34.55957 eV 2 --> A' + e( 75 - 76) = 34.55957 eV 2 --> A'' + e( 77 - 78) = 34.99211 eV 2 --> A' + e( 77 - 78) = 34.99211 eV 2 --> A'' + e( 79 - 80) = 35.58168 eV 2 --> 2 A' + e( 81 - 81) = 38.08848 eV 1 --> A' + e( 82 - 83) = 38.17416 eV 2 --> A' + e( 82 - 83) = 38.17416 eV 2 --> A'' + e( 84 - 84) = 38.22569 eV 1 --> A' + e( 85 - 86) = 43.10456 eV 2 --> 2 A'' + e( 87 - 88) = 43.67721 eV 2 --> A' + e( 87 - 88) = 43.67721 eV 2 --> A'' + e( 89 - 90) = 44.17033 eV 2 --> A' + e( 89 - 90) = 44.17033 eV 2 --> A'' + e( 91 - 92) = 46.01460 eV 2 --> 2 A' + e( 93 - 94) = 46.13480 eV 2 --> 2 A'' + e( 95 - 95) = 46.68767 eV 1 --> A' + e( 96 - 97) = 46.70561 eV 2 --> A' + e( 96 - 97) = 46.70561 eV 2 --> A'' + e( 98 - 98) = 46.72670 eV 1 --> A' + e( 99 - 99) = 49.09445 eV 1 --> A' + e(100 -101) = 49.22450 eV 2 --> 2 A' + e(102 -103) = 49.41922 eV 2 --> A' + e(102 -103) = 49.41922 eV 2 --> A'' + e(104 -104) = 49.73539 eV 1 --> A' + e(105 -106) = 54.54514 eV 2 --> 2 A'' + e(107 -108) = 54.56675 eV 2 --> 2 A' + e(109 -109) = 54.74387 eV 1 --> A' + e(110 -111) = 55.03584 eV 2 --> A' + e(110 -111) = 55.03584 eV 2 --> A'' + e(112 -112) = 55.41550 eV 1 --> A' + e(113 -113) = 55.66007 eV 1 --> A'' + e(114 -115) = 55.87351 eV 2 --> A' + e(114 -115) = 55.87351 eV 2 --> A'' + e(116 -116) = 55.99943 eV 1 --> A' + e(117 -117) = 56.00173 eV 1 --> A'' + e(118 -119) = 56.07813 eV 2 --> A' + e(118 -119) = 56.07813 eV 2 --> A'' + e(120 -120) = 56.21836 eV 1 --> A' + e(121 -122) = 56.35583 eV 2 --> A' + e(121 -122) = 56.35583 eV 2 --> A'' + e(123 -124) = 57.10363 eV 2 --> A' + e(123 -124) = 57.10363 eV 2 --> A'' + e(125 -126) = 58.71725 eV 2 --> A' + e(125 -126) = 58.71725 eV 2 --> A'' + e(127 -128) = 59.22347 eV 2 --> A' + e(127 -128) = 59.22347 eV 2 --> A'' + e(129 -130) = 59.30613 eV 2 --> 2 A' + e(131 -132) = 61.55427 eV 2 --> A' + e(131 -132) = 61.55427 eV 2 --> A'' + e(133 -134) = 61.68499 eV 2 --> A' + e(133 -134) = 61.68499 eV 2 --> A'' + e(135 -136) = 64.21934 eV 2 --> 2 A' + e(137 -137) = 64.36528 eV 1 --> A'' + e(138 -139) = 64.77845 eV 2 --> A' + e(138 -139) = 64.77845 eV 2 --> A'' + e(140 -140) = 65.08590 eV 1 --> A'' + e(141 -142) = 66.51611 eV 2 --> 2 A'' + e(143 -143) = 68.09078 eV 1 --> A' + e(144 -145) = 68.31822 eV 2 --> A' + e(144 -145) = 68.31822 eV 2 --> A'' + e(146 -146) = 68.44632 eV 1 --> A'' + e(147 -147) = 68.44770 eV 1 --> A'' + e(148 -149) = 68.81072 eV 2 --> A' + e(148 -149) = 68.81072 eV 2 --> A'' + e(150 -151) = 69.14923 eV 2 --> A' + e(150 -151) = 69.14923 eV 2 --> A'' + e(152 -153) = 69.27723 eV 2 --> A' + e(152 -153) = 69.27723 eV 2 --> A'' + e(154 -154) = 69.28017 eV 1 --> A' + e(155 -155) = 69.51995 eV 1 --> A' + e(156 -157) = 69.64038 eV 2 --> A' + e(156 -157) = 69.64038 eV 2 --> A'' + e(158 -158) = 69.78181 eV 1 --> A' + e(159 -160) = 70.68054 eV 2 --> A' + e(159 -160) = 70.68054 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 0.50000, 0.00833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82826 eV 2 --> 2 A' + e( 3 - 3) = -3.78677 eV 1 --> A' + e( 4 - 5) = -3.64492 eV 2 --> A' + e( 4 - 5) = -3.64492 eV 2 --> A'' + e( 6 - 6) = -3.50393 eV 1 --> A' + e( 7 - 8) = 1.29759 eV 2 --> A' + e( 7 - 8) = 1.29759 eV 2 --> A'' + e( 9 - 10) = 1.48621 eV 2 --> A' + e( 9 - 10) = 1.48621 eV 2 --> A'' + e( 11 - 11) = 4.54107 eV 1 --> A' + e( 12 - 13) = 4.67296 eV 2 --> A' + e( 12 - 13) = 4.67296 eV 2 --> A'' + e( 14 - 14) = 4.80636 eV 1 --> A' + e( 15 - 16) = 4.96559 eV 2 --> A' + e( 15 - 16) = 4.96559 eV 2 --> A'' + e( 17 - 18) = 5.14491 eV 2 --> A' + e( 17 - 18) = 5.14491 eV 2 --> A'' + e( 19 - 19) = 5.64804 eV 1 --> A' + e( 20 - 21) = 5.76931 eV 2 --> A' + e( 20 - 21) = 5.76931 eV 2 --> A'' + e( 22 - 22) = 5.89140 eV 1 --> A' + e( 23 - 24) = 8.84790 eV 2 --> 2 A' + e( 25 - 26) = 9.26410 eV 2 --> 2 A'' + e( 27 - 28) = 9.27760 eV 2 --> 2 A' + e( 29 - 29) = 10.28572 eV 1 --> A'' + e( 30 - 31) = 10.36802 eV 2 --> A' + e( 30 - 31) = 10.36802 eV 2 --> A'' + e( 32 - 32) = 10.46233 eV 1 --> A'' + e( 33 - 34) = 17.87475 eV 2 --> 2 A' + e( 35 - 35) = 21.29477 eV 1 --> A' + e( 36 - 37) = 21.37647 eV 2 --> A' + e( 36 - 37) = 21.37647 eV 2 --> A'' + e( 38 - 38) = 21.44065 eV 1 --> A' + e( 39 - 39) = 23.30831 eV 1 --> A'' + e( 40 - 41) = 23.43261 eV 2 --> A' + e( 40 - 41) = 23.43261 eV 2 --> A'' + e( 42 - 42) = 23.58130 eV 1 --> A'' + e( 43 - 44) = 23.69327 eV 2 --> 2 A' + e( 45 - 46) = 23.99326 eV 2 --> A' + e( 45 - 46) = 23.99326 eV 2 --> A'' + e( 47 - 48) = 24.14631 eV 2 --> A' + e( 47 - 48) = 24.14631 eV 2 --> A'' + e( 49 - 50) = 25.02702 eV 2 --> 2 A' + e( 51 - 52) = 25.02744 eV 2 --> 2 A'' + e( 53 - 53) = 25.63616 eV 1 --> A' + e( 54 - 55) = 25.71645 eV 2 --> A' + e( 54 - 55) = 25.71645 eV 2 --> A'' + e( 56 - 57) = 25.78891 eV 2 --> A' + e( 56 - 57) = 25.78891 eV 2 --> A'' + e( 58 - 59) = 25.80712 eV 2 --> A' + e( 58 - 59) = 25.80712 eV 2 --> A'' + e( 60 - 60) = 25.95829 eV 1 --> A' + e( 61 - 61) = 27.28973 eV 1 --> A' + e( 62 - 63) = 27.31578 eV 2 --> A' + e( 62 - 63) = 27.31578 eV 2 --> A'' + e( 64 - 64) = 27.36654 eV 1 --> A' + e( 65 - 65) = 32.90974 eV 1 --> A' + e( 66 - 67) = 33.08932 eV 2 --> A' + e( 66 - 67) = 33.08932 eV 2 --> A'' + e( 68 - 68) = 33.25365 eV 1 --> A' + e( 69 - 70) = 33.57695 eV 2 --> 2 A' + e( 71 - 71) = 34.22181 eV 1 --> A'' + e( 72 - 73) = 34.32246 eV 2 --> A' + e( 72 - 73) = 34.32246 eV 2 --> A'' + e( 74 - 74) = 34.41350 eV 1 --> A'' + e( 75 - 76) = 34.63434 eV 2 --> A' + e( 75 - 76) = 34.63434 eV 2 --> A'' + e( 77 - 78) = 34.92273 eV 2 --> A' + e( 77 - 78) = 34.92273 eV 2 --> A'' + e( 79 - 80) = 35.58331 eV 2 --> 2 A' + e( 81 - 81) = 38.11384 eV 1 --> A' + e( 82 - 83) = 38.16719 eV 2 --> A' + e( 82 - 83) = 38.16719 eV 2 --> A'' + e( 84 - 84) = 38.20537 eV 1 --> A' + e( 85 - 86) = 43.12837 eV 2 --> 2 A'' + e( 87 - 88) = 43.76167 eV 2 --> A' + e( 87 - 88) = 43.76167 eV 2 --> A'' + e( 89 - 90) = 44.09092 eV 2 --> A' + e( 89 - 90) = 44.09092 eV 2 --> A'' + e( 91 - 92) = 46.04876 eV 2 --> 2 A' + e( 93 - 94) = 46.10276 eV 2 --> 2 A'' + e( 95 - 95) = 46.69283 eV 1 --> A' + e( 96 - 97) = 46.70537 eV 2 --> A' + e( 96 - 97) = 46.70537 eV 2 --> A'' + e( 98 - 98) = 46.71932 eV 1 --> A' + e( 99 -100) = 49.18571 eV 2 --> 2 A' + e(101 -101) = 49.20172 eV 1 --> A' + e(102 -103) = 49.41737 eV 2 --> A' + e(102 -103) = 49.41737 eV 2 --> A'' + e(104 -104) = 49.62919 eV 1 --> A' + e(105 -106) = 54.55349 eV 2 --> 2 A'' + e(107 -108) = 54.56310 eV 2 --> 2 A' + e(109 -109) = 54.84980 eV 1 --> A' + e(110 -111) = 55.05411 eV 2 --> A' + e(110 -111) = 55.05411 eV 2 --> A'' + e(112 -112) = 55.29833 eV 1 --> A' + e(113 -113) = 55.71656 eV 1 --> A'' + e(114 -115) = 55.84988 eV 2 --> A' + e(114 -115) = 55.84988 eV 2 --> A'' + e(116 -116) = 55.94437 eV 1 --> A'' + e(117 -117) = 56.02781 eV 1 --> A' + e(118 -119) = 56.08703 eV 2 --> A' + e(118 -119) = 56.08703 eV 2 --> A'' + e(120 -120) = 56.17363 eV 1 --> A' + e(121 -122) = 56.47884 eV 2 --> A' + e(121 -122) = 56.47884 eV 2 --> A'' + e(123 -124) = 56.97794 eV 2 --> A' + e(123 -124) = 56.97794 eV 2 --> A'' + e(125 -126) = 58.81906 eV 2 --> A' + e(125 -126) = 58.81906 eV 2 --> A'' + e(127 -128) = 59.15907 eV 2 --> A' + e(127 -128) = 59.15907 eV 2 --> A'' + e(129 -130) = 59.30942 eV 2 --> 2 A' + e(131 -132) = 61.55434 eV 2 --> A' + e(131 -132) = 61.55434 eV 2 --> A'' + e(133 -134) = 61.63931 eV 2 --> A' + e(133 -134) = 61.63931 eV 2 --> A'' + e(135 -136) = 64.21697 eV 2 --> 2 A' + e(137 -137) = 64.51862 eV 1 --> A'' + e(138 -139) = 64.78415 eV 2 --> A' + e(138 -139) = 64.78415 eV 2 --> A'' + e(140 -140) = 65.00231 eV 1 --> A'' + e(141 -142) = 66.50761 eV 2 --> 2 A'' + e(143 -143) = 68.29673 eV 1 --> A' + e(144 -145) = 68.35564 eV 2 --> A' + e(144 -145) = 68.35564 eV 2 --> A'' + e(146 -146) = 68.41861 eV 1 --> A'' + e(147 -147) = 68.41952 eV 1 --> A'' + e(148 -149) = 68.75527 eV 2 --> A' + e(148 -149) = 68.75527 eV 2 --> A'' + e(150 -150) = 69.09056 eV 1 --> A' + e(151 -152) = 69.19295 eV 2 --> A' + e(151 -152) = 69.19295 eV 2 --> A'' + e(153 -154) = 69.27681 eV 2 --> A' + e(153 -154) = 69.27681 eV 2 --> A'' + e(155 -155) = 69.56873 eV 1 --> A' + e(156 -157) = 69.65093 eV 2 --> A' + e(156 -157) = 69.65093 eV 2 --> A'' + e(158 -158) = 69.74248 eV 1 --> A' + e(159 -160) = 70.71371 eV 2 --> A' + e(159 -160) = 70.71371 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00417, 0.50000, 0.00417 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 2) = -5.82919 eV 2 --> 2 A' + e( 3 - 3) = -3.71666 eV 1 --> A' + e( 4 - 5) = -3.64584 eV 2 --> A' + e( 4 - 5) = -3.64584 eV 2 --> A'' + e( 6 - 6) = -3.57523 eV 1 --> A' + e( 7 - 8) = 1.34591 eV 2 --> A' + e( 7 - 8) = 1.34591 eV 2 --> A'' + e( 9 - 10) = 1.44032 eV 2 --> A' + e( 9 - 10) = 1.44032 eV 2 --> A'' + e( 11 - 11) = 4.60665 eV 1 --> A' + e( 12 - 13) = 4.67279 eV 2 --> A' + e( 12 - 13) = 4.67279 eV 2 --> A'' + e( 14 - 14) = 4.73930 eV 1 --> A' + e( 15 - 16) = 5.00796 eV 2 --> A' + e( 15 - 16) = 5.00796 eV 2 --> A'' + e( 17 - 18) = 5.09773 eV 2 --> A' + e( 17 - 18) = 5.09773 eV 2 --> A'' + e( 19 - 19) = 5.70798 eV 1 --> A' + e( 20 - 21) = 5.76872 eV 2 --> A' + e( 20 - 21) = 5.76872 eV 2 --> A'' + e( 22 - 22) = 5.82967 eV 1 --> A' + e( 23 - 24) = 8.86334 eV 2 --> 2 A' + e( 25 - 26) = 9.26352 eV 2 --> 2 A'' + e( 27 - 28) = 9.26704 eV 2 --> 2 A' + e( 29 - 29) = 10.32989 eV 1 --> A'' + e( 30 - 31) = 10.37255 eV 2 --> A' + e( 30 - 31) = 10.37255 eV 2 --> A'' + e( 32 - 32) = 10.41820 eV 1 --> A'' + e( 33 - 34) = 17.87044 eV 2 --> 2 A' + e( 35 - 35) = 21.33198 eV 1 --> A' + e( 36 - 37) = 21.37066 eV 2 --> A' + e( 36 - 37) = 21.37066 eV 2 --> A'' + e( 38 - 38) = 21.40496 eV 1 --> A' + e( 39 - 39) = 23.37603 eV 1 --> A'' + e( 40 - 41) = 23.44122 eV 2 --> A' + e( 40 - 41) = 23.44122 eV 2 --> A'' + e( 42 - 42) = 23.51253 eV 1 --> A'' + e( 43 - 44) = 23.69049 eV 2 --> 2 A' + e( 45 - 46) = 24.03539 eV 2 --> A' + e( 45 - 46) = 24.03539 eV 2 --> A'' + e( 47 - 48) = 24.11227 eV 2 --> A' + e( 47 - 48) = 24.11227 eV 2 --> A'' + e( 49 - 50) = 25.02879 eV 2 --> 2 A' + e( 51 - 52) = 25.02889 eV 2 --> 2 A'' + e( 53 - 53) = 25.71656 eV 1 --> A' + e( 54 - 55) = 25.72927 eV 2 --> A' + e( 54 - 55) = 25.72927 eV 2 --> A'' + e( 56 - 57) = 25.76584 eV 2 --> A' + e( 56 - 57) = 25.76584 eV 2 --> A'' + e( 58 - 59) = 25.79959 eV 2 --> A' + e( 58 - 59) = 25.79959 eV 2 --> A'' + e( 60 - 60) = 25.87766 eV 1 --> A' + e( 61 - 61) = 27.30802 eV 1 --> A' + e( 62 - 63) = 27.32414 eV 2 --> A' + e( 62 - 63) = 27.32414 eV 2 --> A'' + e( 64 - 64) = 27.34644 eV 1 --> A' + e( 65 - 65) = 32.99928 eV 1 --> A' + e( 66 - 67) = 33.08720 eV 2 --> A' + e( 66 - 67) = 33.08720 eV 2 --> A'' + e( 68 - 68) = 33.17130 eV 1 --> A' + e( 69 - 70) = 33.57524 eV 2 --> 2 A' + e( 71 - 71) = 34.26756 eV 1 --> A'' + e( 72 - 73) = 34.31669 eV 2 --> A' + e( 72 - 73) = 34.31669 eV 2 --> A'' + e( 74 - 74) = 34.36341 eV 1 --> A'' + e( 75 - 76) = 34.70805 eV 2 --> A' + e( 75 - 76) = 34.70805 eV 2 --> A'' + e( 77 - 78) = 34.85226 eV 2 --> A' + e( 77 - 78) = 34.85226 eV 2 --> A'' + e( 79 - 80) = 35.58430 eV 2 --> 2 A' + e( 81 - 81) = 38.13822 eV 1 --> A' + e( 82 - 83) = 38.16301 eV 2 --> A' + e( 82 - 83) = 38.16301 eV 2 --> A'' + e( 84 - 84) = 38.18401 eV 1 --> A' + e( 85 - 86) = 43.14291 eV 2 --> 2 A'' + e( 87 - 88) = 43.84542 eV 2 --> A' + e( 87 - 88) = 43.84542 eV 2 --> A'' + e( 89 - 90) = 44.01019 eV 2 --> A' + e( 89 - 90) = 44.01019 eV 2 --> A'' + e( 91 - 92) = 46.06969 eV 2 --> 2 A' + e( 93 - 94) = 46.08327 eV 2 --> 2 A'' + e( 95 - 95) = 46.69871 eV 1 --> A' + e( 96 - 97) = 46.70522 eV 2 --> A' + e( 96 - 97) = 46.70522 eV 2 --> A'' + e( 98 - 98) = 46.71209 eV 1 --> A' + e( 99 -100) = 49.16201 eV 2 --> 2 A' + e(101 -101) = 49.30888 eV 1 --> A' + e(102 -103) = 49.41625 eV 2 --> A' + e(102 -103) = 49.41625 eV 2 --> A'' + e(104 -104) = 49.52267 eV 1 --> A' + e(105 -106) = 54.55851 eV 2 --> 2 A'' + e(107 -108) = 54.56091 eV 2 --> 2 A' + e(109 -109) = 54.95845 eV 1 --> A' + e(110 -111) = 55.06563 eV 2 --> A' + e(110 -111) = 55.06563 eV 2 --> A'' + e(112 -112) = 55.18295 eV 1 --> A' + e(113 -113) = 55.77325 eV 1 --> A'' + e(114 -115) = 55.83513 eV 2 --> A' + e(114 -115) = 55.83513 eV 2 --> A'' + e(116 -116) = 55.88716 eV 1 --> A'' + e(117 -117) = 56.05937 eV 1 --> A' + e(118 -119) = 56.09239 eV 2 --> A' + e(118 -119) = 56.09239 eV 2 --> A'' + e(120 -120) = 56.13225 eV 1 --> A' + e(121 -122) = 56.60273 eV 2 --> A' + e(121 -122) = 56.60273 eV 2 --> A'' + e(123 -124) = 56.85245 eV 2 --> A' + e(123 -124) = 56.85245 eV 2 --> A'' + e(125 -126) = 58.91497 eV 2 --> A' + e(125 -126) = 58.91497 eV 2 --> A'' + e(127 -128) = 59.08577 eV 2 --> A' + e(127 -128) = 59.08577 eV 2 --> A'' + e(129 -130) = 59.31138 eV 2 --> 2 A' + e(131 -132) = 61.56215 eV 2 --> A' + e(131 -132) = 61.56215 eV 2 --> A'' + e(133 -134) = 61.60396 eV 2 --> A' + e(133 -134) = 61.60396 eV 2 --> A'' + e(135 -136) = 64.21555 eV 2 --> 2 A' + e(137 -137) = 64.66016 eV 1 --> A'' + e(138 -139) = 64.78754 eV 2 --> A' + e(138 -139) = 64.78754 eV 2 --> A'' + e(140 -140) = 64.90302 eV 1 --> A'' + e(141 -142) = 66.50250 eV 2 --> 2 A'' + e(143 -144) = 68.38478 eV 2 --> A' + e(143 -144) = 68.38478 eV 2 --> A'' + e(145 -145) = 68.40153 eV 1 --> A'' + e(146 -146) = 68.40257 eV 1 --> A'' + e(147 -147) = 68.49994 eV 1 --> A' + e(148 -149) = 68.71531 eV 2 --> A' + e(148 -149) = 68.71531 eV 2 --> A'' + e(150 -150) = 68.89712 eV 1 --> A' + e(151 -152) = 69.22745 eV 2 --> A' + e(151 -152) = 69.22745 eV 2 --> A'' + e(153 -154) = 69.26889 eV 2 --> A' + e(153 -154) = 69.26889 eV 2 --> A'' + e(155 -155) = 69.61511 eV 1 --> A' + e(156 -157) = 69.65726 eV 2 --> A' + e(156 -157) = 69.65726 eV 2 --> A'' + e(158 -158) = 69.70175 eV 1 --> A' + e(159 -160) = 70.75733 eV 2 --> A' + e(159 -160) = 70.75733 eV 2 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.50000, 0.00000 ) + + point group D_2d (-42m) + there are 5 classes + the character table: + + E 2S4 C2 2C2' 2s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 1.00 -1.00 +B_2 1.00 -1.00 1.00 -1.00 1.00 +E 2.00 0.00 -2.00 0.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2S4 7 8 + + C2 3 + + 2C2' 2 4 + + 2s_d 5 6 + + + Band symmetry, D_2d (-42m) point group: + + e( 1 - 2) = -5.82950 eV 2 --> A_1 X_1 W_1 + e( 1 - 2) = -5.82950 eV 2 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> A_1 X_1 W_1 + e( 3 - 6) = -3.64615 eV 4 --> B_2 X_3 W_2 + e( 3 - 6) = -3.64615 eV 4 --> E X_5 W_3 + e( 7 - 10) = 1.39352 eV 4 --> A_1 X_1 W_1 + e( 7 - 10) = 1.39352 eV 4 --> A_2 X_4 W_2' + e( 7 - 10) = 1.39352 eV 4 --> E X_5 W_3 + e( 11 - 14) = 4.67273 eV 4 --> A_1 X_1 W_1 + e( 11 - 14) = 4.67273 eV 4 --> B_2 X_3 W_2 + e( 11 - 14) = 4.67273 eV 4 --> E X_5 W_3 + e( 15 - 18) = 5.05204 eV 4 --> B_1 X_2 W_1' + e( 15 - 18) = 5.05204 eV 4 --> B_2 X_3 W_2 + e( 15 - 18) = 5.05204 eV 4 --> E X_5 W_3 + e( 19 - 22) = 5.76853 eV 4 --> A_1 X_1 W_1 + e( 19 - 22) = 5.76853 eV 4 --> B_2 X_3 W_2 + e( 19 - 22) = 5.76853 eV 4 --> E X_5 W_3 + e( 23 - 24) = 8.86868 eV 2 --> A_1 X_1 W_1 + e( 23 - 24) = 8.86868 eV 2 --> B_2 X_3 W_2 + e( 25 - 28) = 9.26333 eV 4 --> 2 E X_5 W_3 + e( 29 - 32) = 10.37406 eV 4 --> A_2 X_4 W_2' + e( 29 - 32) = 10.37406 eV 4 --> B_1 X_2 W_1' + e( 29 - 32) = 10.37406 eV 4 --> E X_5 W_3 + e( 33 - 34) = 17.86900 eV 2 --> A_1 X_1 W_1 + e( 33 - 34) = 17.86900 eV 2 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> A_1 X_1 W_1 + e( 35 - 38) = 21.36872 eV 4 --> B_2 X_3 W_2 + e( 35 - 38) = 21.36872 eV 4 --> E X_5 W_3 + e( 39 - 42) = 23.44410 eV 4 --> A_2 X_4 W_2' + e( 39 - 42) = 23.44410 eV 4 --> B_1 X_2 W_1' + e( 39 - 42) = 23.44410 eV 4 --> E X_5 W_3 + e( 43 - 44) = 23.68957 eV 2 --> A_1 X_1 W_1 + e( 43 - 44) = 23.68957 eV 2 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> B_1 X_2 W_1' + e( 45 - 48) = 24.07517 eV 4 --> B_2 X_3 W_2 + e( 45 - 48) = 24.07517 eV 4 --> E X_5 W_3 + e( 49 - 52) = 25.02937 eV 4 --> 2 E X_5 W_3 + e( 53 - 56) = 25.74585 eV 4 --> A_1 X_1 W_1 + e( 53 - 56) = 25.74585 eV 4 --> A_2 X_4 W_2' + e( 53 - 56) = 25.74585 eV 4 --> E X_5 W_3 + e( 57 - 60) = 25.79706 eV 4 --> A_1 X_1 W_1 + e( 57 - 60) = 25.79706 eV 4 --> B_2 X_3 W_2 + e( 57 - 60) = 25.79706 eV 4 --> E X_5 W_3 + e( 61 - 64) = 27.32693 eV 4 --> A_1 X_1 W_1 + e( 61 - 64) = 27.32693 eV 4 --> B_2 X_3 W_2 + e( 61 - 64) = 27.32693 eV 4 --> E X_5 W_3 + e( 65 - 68) = 33.08649 eV 4 --> A_1 X_1 W_1 + e( 65 - 68) = 33.08649 eV 4 --> B_2 X_3 W_2 + e( 65 - 68) = 33.08649 eV 4 --> E X_5 W_3 + e( 69 - 70) = 33.57468 eV 2 --> A_1 X_1 W_1 + e( 69 - 70) = 33.57468 eV 2 --> B_2 X_3 W_2 + e( 71 - 74) = 34.31476 eV 4 --> A_2 X_4 W_2' + e( 71 - 74) = 34.31476 eV 4 --> B_1 X_2 W_1' + e( 71 - 74) = 34.31476 eV 4 --> E X_5 W_3 + e( 75 - 78) = 34.78069 eV 4 --> B_1 X_2 W_1' + e( 75 - 78) = 34.78069 eV 4 --> B_2 X_3 W_2 + e( 75 - 78) = 34.78069 eV 4 --> E X_5 W_3 + e( 79 - 80) = 35.58463 eV 2 --> A_1 X_1 W_1 + e( 79 - 80) = 35.58463 eV 2 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> A_1 X_1 W_1 + e( 81 - 84) = 38.16162 eV 4 --> B_2 X_3 W_2 + e( 81 - 84) = 38.16162 eV 4 --> E X_5 W_3 + e( 85 - 86) = 43.14780 eV 2 --> A_2 X_4 W_2' + e( 85 - 86) = 43.14780 eV 2 --> B_1 X_2 W_1' + e( 87 - 90) = 43.92831 eV 4 --> A_1 X_1 W_1 + e( 87 - 90) = 43.92831 eV 4 --> A_2 X_4 W_2' + e( 87 - 90) = 43.92831 eV 4 --> E X_5 W_3 + e( 91 - 94) = 46.07673 eV 4 --> 2 E X_5 W_3 + e( 95 - 98) = 46.70517 eV 4 --> A_1 X_1 W_1 + e( 95 - 98) = 46.70517 eV 4 --> B_2 X_3 W_2 + e( 95 - 98) = 46.70517 eV 4 --> E X_5 W_3 + e( 99 -100) = 49.15403 eV 2 --> A_1 X_1 W_1 + e( 99 -100) = 49.15403 eV 2 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> A_1 X_1 W_1 + e(101 -104) = 49.41588 eV 4 --> B_2 X_3 W_2 + e(101 -104) = 49.41588 eV 4 --> E X_5 W_3 + e(105 -108) = 54.56018 eV 4 --> 2 E X_5 W_3 + e(109 -112) = 55.06958 eV 4 --> A_1 X_1 W_1 + e(109 -112) = 55.06958 eV 4 --> B_2 X_3 W_2 + e(109 -112) = 55.06958 eV 4 --> E X_5 W_3 + e(113 -116) = 55.83011 eV 4 --> A_2 X_4 W_2' + e(113 -116) = 55.83011 eV 4 --> B_1 X_2 W_1' + e(113 -116) = 55.83011 eV 4 --> E X_5 W_3 + e(117 -120) = 56.09417 eV 4 --> A_1 X_1 W_1 + e(117 -120) = 56.09417 eV 4 --> B_2 X_3 W_2 + e(117 -120) = 56.09417 eV 4 --> E X_5 W_3 + e(121 -124) = 56.72732 eV 4 --> B_1 X_2 W_1' + e(121 -124) = 56.72732 eV 4 --> B_2 X_3 W_2 + e(121 -124) = 56.72732 eV 4 --> E X_5 W_3 + e(125 -128) = 59.00415 eV 4 --> A_1 X_1 W_1 + e(125 -128) = 59.00415 eV 4 --> A_2 X_4 W_2' + e(125 -128) = 59.00415 eV 4 --> E X_5 W_3 + e(129 -130) = 59.31204 eV 2 --> A_1 X_1 W_1 + e(129 -130) = 59.31204 eV 2 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> B_1 X_2 W_1' + e(131 -134) = 61.57845 eV 4 --> B_2 X_3 W_2 + e(131 -134) = 61.57845 eV 4 --> E X_5 W_3 + e(135 -136) = 64.21508 eV 2 --> A_1 X_1 W_1 + e(135 -136) = 64.21508 eV 2 --> B_2 X_3 W_2 + e(137 -140) = 64.78866 eV 4 --> A_2 X_4 W_2' + e(137 -140) = 64.78866 eV 4 --> B_1 X_2 W_1' + e(137 -140) = 64.78866 eV 4 --> E X_5 W_3 + e(141 -142) = 66.50080 eV 2 --> A_2 X_4 W_2' + e(141 -142) = 66.50080 eV 2 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> A_2 X_4 W_2' + e(143 -146) = 68.39634 eV 4 --> B_1 X_2 W_1' + e(143 -146) = 68.39634 eV 4 --> E X_5 W_3 + e(147 -150) = 68.70016 eV 4 --> A_1 X_1 W_1 + e(147 -150) = 68.70016 eV 4 --> B_2 X_3 W_2 + e(147 -150) = 68.70016 eV 4 --> E X_5 W_3 + e(151 -154) = 69.25265 eV 4 --> B_1 X_2 W_1' + e(151 -154) = 69.25265 eV 4 --> B_2 X_3 W_2 + e(151 -154) = 69.25265 eV 4 --> E X_5 W_3 + e(155 -158) = 69.65937 eV 4 --> A_1 X_1 W_1 + e(155 -158) = 69.65937 eV 4 --> B_2 X_3 W_2 + e(155 -158) = 69.65937 eV 4 --> E X_5 W_3 + e(159 -160) = 70.81127 eV 2 --> ? + + ************************************************************************** + + BANDS : 2m59.49s CPU 4m28.33s WALL + + + This run was terminated on: 16:45:49 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf b/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 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