diff --git "a/datasets/GaAs/outputs/bands.out" "b/datasets/GaAs/outputs/bands.out" new file mode 100644--- /dev/null +++ "b/datasets/GaAs/outputs/bands.out" @@ -0,0 +1,2625 @@ + + Program PWSCF v.7.4 starts on 1May2025 at 15: 3:44 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + 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 + 39707 MiB available memory on the printing compute node when the environment starts + + Reading input from bands.in + + 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 + file Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized + + Atomic positions and unit cell read from directory: + ./out/GaAs.save/ + + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1110 549 168 34232 12022 2007 + Max 1111 550 169 34233 12023 2008 + Sum 2221 1099 337 68465 24045 4015 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 10.6845 a.u. + unit-cell volume = 304.9327 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + number of electrons = 18.00 + number of Kohn-Sham states= 25 + kinetic-energy cutoff = 70.0000 Ry + charge density cutoff = 560.0000 Ry + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.684512 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) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Ga read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF + MD5 check sum: 2a7819223b42fad6ccd7f29fc9cbee49 + Pseudo is Projector augmented-wave + core cor, Zval = 13.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: PSQ + Using radial grid of 1205 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for As read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/As.pbesol-n-rrkjus_psl.0.2.UPF + MD5 check sum: 1aa86e6aa4f77befd3aa87cac6788838 + Pseudo is Ultrasoft + core correction, Zval = 5.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Using radial grid of 1209 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ga 13.00 234.00000 Ga( 1.00) + As 5.00 123.00000 As( 1.00) + + 24 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s( 5) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 6 120 deg rotation - cart. axis [-1,1,1] + + cryst. s( 6) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 7 120 deg rotation - cart. axis [1,1,-1] + + cryst. s( 7) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 8 120 deg rotation - cart. axis [1,-1,1] + + cryst. s( 8) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 9 120 deg rotation - cart. axis [1,1,1] + + cryst. s( 9) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 10 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(10) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 11 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(11) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 12 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(12) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(17) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(18) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(19) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(20) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(21) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(22) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(23) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(24) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + 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 + identity + 8C3 5 7 8 6 12 9 10 11 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 3 4 + 180 deg rotation - cart. axis [0,0,1] + 6S4 15 16 20 19 23 24 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 13 14 17 18 21 22 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 As tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 214 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0093458 + k( 2) = ( -0.4950000 0.4950000 0.4950000), wk = 0.0093458 + k( 3) = ( -0.4900000 0.4900000 0.4900000), wk = 0.0093458 + k( 4) = ( -0.4850000 0.4850000 0.4850000), wk = 0.0093458 + k( 5) = ( -0.4800000 0.4800000 0.4800000), wk = 0.0093458 + k( 6) = ( -0.4750000 0.4750000 0.4750000), wk = 0.0093458 + k( 7) = ( -0.4700000 0.4700000 0.4700000), wk = 0.0093458 + k( 8) = ( -0.4650000 0.4650000 0.4650000), wk = 0.0093458 + k( 9) = ( -0.4600000 0.4600000 0.4600000), wk = 0.0093458 + k( 10) = ( -0.4550000 0.4550000 0.4550000), wk = 0.0093458 + k( 11) = ( -0.4500000 0.4500000 0.4500000), wk = 0.0093458 + k( 12) = ( -0.4450000 0.4450000 0.4450000), wk = 0.0093458 + k( 13) = ( -0.4400000 0.4400000 0.4400000), wk = 0.0093458 + k( 14) = ( -0.4350000 0.4350000 0.4350000), wk = 0.0093458 + k( 15) = ( -0.4300000 0.4300000 0.4300000), wk = 0.0093458 + k( 16) = ( -0.4250000 0.4250000 0.4250000), wk = 0.0093458 + k( 17) = ( -0.4200000 0.4200000 0.4200000), wk = 0.0093458 + k( 18) = ( -0.4150000 0.4150000 0.4150000), wk = 0.0093458 + k( 19) = ( -0.4100000 0.4100000 0.4100000), wk = 0.0093458 + k( 20) = ( -0.4050000 0.4050000 0.4050000), wk = 0.0093458 + k( 21) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0093458 + k( 22) = ( -0.3950000 0.3950000 0.3950000), wk = 0.0093458 + k( 23) = ( -0.3900000 0.3900000 0.3900000), wk = 0.0093458 + k( 24) = ( -0.3850000 0.3850000 0.3850000), wk = 0.0093458 + k( 25) = ( -0.3800000 0.3800000 0.3800000), wk = 0.0093458 + k( 26) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0093458 + k( 27) = ( -0.3700000 0.3700000 0.3700000), wk = 0.0093458 + k( 28) = ( -0.3650000 0.3650000 0.3650000), wk = 0.0093458 + k( 29) = ( -0.3600000 0.3600000 0.3600000), wk = 0.0093458 + k( 30) = ( -0.3550000 0.3550000 0.3550000), wk = 0.0093458 + k( 31) = ( -0.3500000 0.3500000 0.3500000), wk = 0.0093458 + k( 32) = ( -0.3450000 0.3450000 0.3450000), wk = 0.0093458 + k( 33) = ( -0.3400000 0.3400000 0.3400000), wk = 0.0093458 + k( 34) = ( -0.3350000 0.3350000 0.3350000), wk = 0.0093458 + k( 35) = ( -0.3300000 0.3300000 0.3300000), wk = 0.0093458 + k( 36) = ( -0.3250000 0.3250000 0.3250000), wk = 0.0093458 + k( 37) = ( -0.3200000 0.3200000 0.3200000), wk = 0.0093458 + k( 38) = ( -0.3150000 0.3150000 0.3150000), wk = 0.0093458 + k( 39) = ( -0.3100000 0.3100000 0.3100000), wk = 0.0093458 + k( 40) = ( -0.3050000 0.3050000 0.3050000), wk = 0.0093458 + k( 41) = ( -0.3000000 0.3000000 0.3000000), wk = 0.0093458 + k( 42) = ( -0.2950000 0.2950000 0.2950000), wk = 0.0093458 + k( 43) = ( -0.2900000 0.2900000 0.2900000), wk = 0.0093458 + k( 44) = ( -0.2850000 0.2850000 0.2850000), wk = 0.0093458 + k( 45) = ( -0.2800000 0.2800000 0.2800000), wk = 0.0093458 + k( 46) = ( -0.2750000 0.2750000 0.2750000), wk = 0.0093458 + k( 47) = ( -0.2700000 0.2700000 0.2700000), wk = 0.0093458 + k( 48) = ( -0.2650000 0.2650000 0.2650000), wk = 0.0093458 + k( 49) = ( -0.2600000 0.2600000 0.2600000), wk = 0.0093458 + k( 50) = ( -0.2550000 0.2550000 0.2550000), wk = 0.0093458 + k( 51) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0093458 + k( 52) = ( -0.2450000 0.2450000 0.2450000), wk = 0.0093458 + k( 53) = ( -0.2400000 0.2400000 0.2400000), wk = 0.0093458 + k( 54) = ( -0.2350000 0.2350000 0.2350000), wk = 0.0093458 + k( 55) = ( -0.2300000 0.2300000 0.2300000), wk = 0.0093458 + k( 56) = ( -0.2250000 0.2250000 0.2250000), wk = 0.0093458 + k( 57) = ( -0.2200000 0.2200000 0.2200000), wk = 0.0093458 + k( 58) = ( -0.2150000 0.2150000 0.2150000), wk = 0.0093458 + k( 59) = ( -0.2100000 0.2100000 0.2100000), wk = 0.0093458 + k( 60) = ( -0.2050000 0.2050000 0.2050000), wk = 0.0093458 + k( 61) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0093458 + k( 62) = ( -0.1950000 0.1950000 0.1950000), wk = 0.0093458 + k( 63) = ( -0.1900000 0.1900000 0.1900000), wk = 0.0093458 + k( 64) = ( -0.1850000 0.1850000 0.1850000), wk = 0.0093458 + k( 65) = ( -0.1800000 0.1800000 0.1800000), wk = 0.0093458 + k( 66) = ( -0.1750000 0.1750000 0.1750000), wk = 0.0093458 + k( 67) = ( -0.1700000 0.1700000 0.1700000), wk = 0.0093458 + k( 68) = ( -0.1650000 0.1650000 0.1650000), wk = 0.0093458 + k( 69) = ( -0.1600000 0.1600000 0.1600000), wk = 0.0093458 + k( 70) = ( -0.1550000 0.1550000 0.1550000), wk = 0.0093458 + k( 71) = ( -0.1500000 0.1500000 0.1500000), wk = 0.0093458 + k( 72) = ( -0.1450000 0.1450000 0.1450000), wk = 0.0093458 + k( 73) = ( -0.1400000 0.1400000 0.1400000), wk = 0.0093458 + k( 74) = ( -0.1350000 0.1350000 0.1350000), wk = 0.0093458 + k( 75) = ( -0.1300000 0.1300000 0.1300000), wk = 0.0093458 + k( 76) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0093458 + k( 77) = ( -0.1200000 0.1200000 0.1200000), wk = 0.0093458 + k( 78) = ( -0.1150000 0.1150000 0.1150000), wk = 0.0093458 + k( 79) = ( -0.1100000 0.1100000 0.1100000), wk = 0.0093458 + k( 80) = ( -0.1050000 0.1050000 0.1050000), wk = 0.0093458 + k( 81) = ( -0.1000000 0.1000000 0.1000000), wk = 0.0093458 + k( 82) = ( -0.0950000 0.0950000 0.0950000), wk = 0.0093458 + k( 83) = ( -0.0900000 0.0900000 0.0900000), wk = 0.0093458 + k( 84) = ( -0.0850000 0.0850000 0.0850000), wk = 0.0093458 + k( 85) = ( -0.0800000 0.0800000 0.0800000), wk = 0.0093458 + k( 86) = ( -0.0750000 0.0750000 0.0750000), wk = 0.0093458 + k( 87) = ( -0.0700000 0.0700000 0.0700000), wk = 0.0093458 + k( 88) = ( -0.0650000 0.0650000 0.0650000), wk = 0.0093458 + k( 89) = ( -0.0600000 0.0600000 0.0600000), wk = 0.0093458 + k( 90) = ( -0.0550000 0.0550000 0.0550000), wk = 0.0093458 + k( 91) = ( -0.0500000 0.0500000 0.0500000), wk = 0.0093458 + k( 92) = ( -0.0450000 0.0450000 0.0450000), wk = 0.0093458 + k( 93) = ( -0.0400000 0.0400000 0.0400000), wk = 0.0093458 + k( 94) = ( -0.0350000 0.0350000 0.0350000), wk = 0.0093458 + k( 95) = ( -0.0300000 0.0300000 0.0300000), wk = 0.0093458 + k( 96) = ( -0.0250000 0.0250000 0.0250000), wk = 0.0093458 + k( 97) = ( -0.0200000 0.0200000 0.0200000), wk = 0.0093458 + k( 98) = ( -0.0150000 0.0150000 0.0150000), wk = 0.0093458 + k( 99) = ( -0.0100000 0.0100000 0.0100000), wk = 0.0093458 + k( 100) = ( -0.0050000 0.0050000 0.0050000), wk = 0.0093458 + k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0093458 + k( 102) = ( -0.0140840 0.0000000 0.0000000), wk = 0.0093458 + k( 103) = ( -0.0281700 0.0000000 0.0000000), wk = 0.0093458 + k( 104) = ( -0.0422540 0.0000000 0.0000000), wk = 0.0093458 + k( 105) = ( -0.0563380 0.0000000 0.0000000), wk = 0.0093458 + k( 106) = ( -0.0704220 0.0000000 0.0000000), wk = 0.0093458 + k( 107) = ( -0.0845080 0.0000000 0.0000000), wk = 0.0093458 + k( 108) = ( -0.0985920 0.0000000 0.0000000), wk = 0.0093458 + k( 109) = ( -0.1126760 0.0000000 0.0000000), wk = 0.0093458 + k( 110) = ( -0.1267600 0.0000000 0.0000000), wk = 0.0093458 + k( 111) = ( -0.1408460 0.0000000 0.0000000), wk = 0.0093458 + k( 112) = ( -0.1549300 0.0000000 0.0000000), wk = 0.0093458 + k( 113) = ( -0.1690140 0.0000000 0.0000000), wk = 0.0093458 + k( 114) = ( -0.1830980 0.0000000 0.0000000), wk = 0.0093458 + k( 115) = ( -0.1971840 0.0000000 0.0000000), wk = 0.0093458 + k( 116) = ( -0.2112680 0.0000000 0.0000000), wk = 0.0093458 + k( 117) = ( -0.2253520 0.0000000 0.0000000), wk = 0.0093458 + k( 118) = ( -0.2394360 0.0000000 0.0000000), wk = 0.0093458 + k( 119) = ( -0.2535220 0.0000000 0.0000000), wk = 0.0093458 + k( 120) = ( -0.2676060 0.0000000 0.0000000), wk = 0.0093458 + k( 121) = ( -0.2816900 0.0000000 0.0000000), wk = 0.0093458 + k( 122) = ( -0.2957740 0.0000000 0.0000000), wk = 0.0093458 + k( 123) = ( -0.3098600 0.0000000 0.0000000), wk = 0.0093458 + k( 124) = ( -0.3239440 0.0000000 0.0000000), wk = 0.0093458 + k( 125) = ( -0.3380280 0.0000000 0.0000000), wk = 0.0093458 + k( 126) = ( -0.3521120 0.0000000 0.0000000), wk = 0.0093458 + k( 127) = ( -0.3661980 0.0000000 0.0000000), wk = 0.0093458 + k( 128) = ( -0.3802820 0.0000000 0.0000000), wk = 0.0093458 + k( 129) = ( -0.3943660 0.0000000 0.0000000), wk = 0.0093458 + k( 130) = ( -0.4084500 0.0000000 0.0000000), wk = 0.0093458 + k( 131) = ( -0.4225360 0.0000000 0.0000000), wk = 0.0093458 + k( 132) = ( -0.4366200 0.0000000 0.0000000), wk = 0.0093458 + k( 133) = ( -0.4507040 0.0000000 0.0000000), wk = 0.0093458 + k( 134) = ( -0.4647880 0.0000000 0.0000000), wk = 0.0093458 + k( 135) = ( -0.4788740 0.0000000 0.0000000), wk = 0.0093458 + k( 136) = ( -0.4929580 0.0000000 0.0000000), wk = 0.0093458 + k( 137) = ( -0.5070420 0.0000000 0.0000000), wk = 0.0093458 + k( 138) = ( -0.5211260 0.0000000 0.0000000), wk = 0.0093458 + k( 139) = ( -0.5352120 0.0000000 0.0000000), wk = 0.0093458 + k( 140) = ( -0.5492960 0.0000000 0.0000000), wk = 0.0093458 + k( 141) = ( -0.5633800 0.0000000 0.0000000), wk = 0.0093458 + k( 142) = ( -0.5774640 0.0000000 0.0000000), wk = 0.0093458 + k( 143) = ( -0.5915500 0.0000000 0.0000000), wk = 0.0093458 + k( 144) = ( -0.6056340 0.0000000 0.0000000), wk = 0.0093458 + k( 145) = ( -0.6197180 0.0000000 0.0000000), wk = 0.0093458 + k( 146) = ( -0.6338020 0.0000000 0.0000000), wk = 0.0093458 + k( 147) = ( -0.6478880 0.0000000 0.0000000), wk = 0.0093458 + k( 148) = ( -0.6619720 0.0000000 0.0000000), wk = 0.0093458 + k( 149) = ( -0.6760560 0.0000000 0.0000000), wk = 0.0093458 + k( 150) = ( -0.6901400 0.0000000 0.0000000), wk = 0.0093458 + k( 151) = ( -0.7042260 0.0000000 0.0000000), wk = 0.0093458 + k( 152) = ( -0.7183100 0.0000000 0.0000000), wk = 0.0093458 + k( 153) = ( -0.7323940 0.0000000 0.0000000), wk = 0.0093458 + k( 154) = ( -0.7464780 0.0000000 0.0000000), wk = 0.0093458 + k( 155) = ( -0.7605640 0.0000000 0.0000000), wk = 0.0093458 + k( 156) = ( -0.7746480 0.0000000 0.0000000), wk = 0.0093458 + k( 157) = ( -0.7887320 0.0000000 0.0000000), wk = 0.0093458 + k( 158) = ( -0.8028160 0.0000000 0.0000000), wk = 0.0093458 + k( 159) = ( -0.8169020 0.0000000 0.0000000), wk = 0.0093458 + k( 160) = ( -0.8309860 0.0000000 0.0000000), wk = 0.0093458 + k( 161) = ( -0.8450700 0.0000000 0.0000000), wk = 0.0093458 + k( 162) = ( -0.8591540 0.0000000 0.0000000), wk = 0.0093458 + k( 163) = ( -0.8732400 0.0000000 0.0000000), wk = 0.0093458 + k( 164) = ( -0.8873240 0.0000000 0.0000000), wk = 0.0093458 + k( 165) = ( -0.9014080 0.0000000 0.0000000), wk = 0.0093458 + k( 166) = ( -0.9154920 0.0000000 0.0000000), wk = 0.0093458 + k( 167) = ( -0.9295780 0.0000000 0.0000000), wk = 0.0093458 + k( 168) = ( -0.9436620 0.0000000 0.0000000), wk = 0.0093458 + k( 169) = ( -0.9577460 0.0000000 0.0000000), wk = 0.0093458 + k( 170) = ( -0.9718300 0.0000000 0.0000000), wk = 0.0093458 + k( 171) = ( -0.9859160 0.0000000 0.0000000), wk = 0.0093458 + k( 172) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0093458 + k( 173) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0093458 + k( 174) = ( -0.9750000 -0.9750000 0.0000000), wk = 0.0093458 + k( 175) = ( -0.9500000 -0.9500000 0.0000000), wk = 0.0093458 + k( 176) = ( -0.9250000 -0.9250000 0.0000000), wk = 0.0093458 + k( 177) = ( -0.9000000 -0.9000000 0.0000000), wk = 0.0093458 + k( 178) = ( -0.8750000 -0.8750000 0.0000000), wk = 0.0093458 + k( 179) = ( -0.8500000 -0.8500000 0.0000000), wk = 0.0093458 + k( 180) = ( -0.8250000 -0.8250000 0.0000000), wk = 0.0093458 + k( 181) = ( -0.8000000 -0.8000000 0.0000000), wk = 0.0093458 + k( 182) = ( -0.7750000 -0.7750000 0.0000000), wk = 0.0093458 + k( 183) = ( -0.7500000 -0.7500000 0.0000000), wk = 0.0093458 + k( 184) = ( -0.7258060 -0.7258060 0.0000000), wk = 0.0093458 + k( 185) = ( -0.7016120 -0.7016120 0.0000000), wk = 0.0093458 + k( 186) = ( -0.6774200 -0.6774200 0.0000000), wk = 0.0093458 + k( 187) = ( -0.6532260 -0.6532260 0.0000000), wk = 0.0093458 + k( 188) = ( -0.6290320 -0.6290320 0.0000000), wk = 0.0093458 + k( 189) = ( -0.6048380 -0.6048380 0.0000000), wk = 0.0093458 + k( 190) = ( -0.5806460 -0.5806460 0.0000000), wk = 0.0093458 + k( 191) = ( -0.5564520 -0.5564520 0.0000000), wk = 0.0093458 + k( 192) = ( -0.5322580 -0.5322580 0.0000000), wk = 0.0093458 + k( 193) = ( -0.5080640 -0.5080640 0.0000000), wk = 0.0093458 + k( 194) = ( -0.4838700 -0.4838700 0.0000000), wk = 0.0093458 + k( 195) = ( -0.4596780 -0.4596780 0.0000000), wk = 0.0093458 + k( 196) = ( -0.4354840 -0.4354840 0.0000000), wk = 0.0093458 + k( 197) = ( -0.4112900 -0.4112900 0.0000000), wk = 0.0093458 + k( 198) = ( -0.3870960 -0.3870960 0.0000000), wk = 0.0093458 + k( 199) = ( -0.3629040 -0.3629040 0.0000000), wk = 0.0093458 + k( 200) = ( -0.3387100 -0.3387100 0.0000000), wk = 0.0093458 + k( 201) = ( -0.3145160 -0.3145160 0.0000000), wk = 0.0093458 + k( 202) = ( -0.2903220 -0.2903220 0.0000000), wk = 0.0093458 + k( 203) = ( -0.2661300 -0.2661300 0.0000000), wk = 0.0093458 + k( 204) = ( -0.2419360 -0.2419360 0.0000000), wk = 0.0093458 + k( 205) = ( -0.2177420 -0.2177420 0.0000000), wk = 0.0093458 + k( 206) = ( -0.1935480 -0.1935480 0.0000000), wk = 0.0093458 + k( 207) = ( -0.1693540 -0.1693540 0.0000000), wk = 0.0093458 + k( 208) = ( -0.1451620 -0.1451620 0.0000000), wk = 0.0093458 + k( 209) = ( -0.1209680 -0.1209680 0.0000000), wk = 0.0093458 + k( 210) = ( -0.0967740 -0.0967740 0.0000000), wk = 0.0093458 + k( 211) = ( -0.0725800 -0.0725800 0.0000000), wk = 0.0093458 + k( 212) = ( -0.0483880 -0.0483880 0.0000000), wk = 0.0093458 + k( 213) = ( -0.0241940 -0.0241940 0.0000000), wk = 0.0093458 + k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0093458 + + cryst. coord. + k( 1) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0093458 + k( 2) = ( 0.4950000 0.4950000 0.4950000), wk = 0.0093458 + k( 3) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0093458 + k( 4) = ( 0.4850000 0.4850000 0.4850000), wk = 0.0093458 + k( 5) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0093458 + k( 6) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0093458 + k( 7) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0093458 + k( 8) = ( 0.4650000 0.4650000 0.4650000), wk = 0.0093458 + k( 9) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0093458 + k( 10) = ( 0.4550000 0.4550000 0.4550000), wk = 0.0093458 + k( 11) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0093458 + k( 12) = ( 0.4450000 0.4450000 0.4450000), wk = 0.0093458 + k( 13) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0093458 + k( 14) = ( 0.4350000 0.4350000 0.4350000), wk = 0.0093458 + k( 15) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0093458 + k( 16) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0093458 + k( 17) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0093458 + k( 18) = ( 0.4150000 0.4150000 0.4150000), wk = 0.0093458 + k( 19) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0093458 + k( 20) = ( 0.4050000 0.4050000 0.4050000), wk = 0.0093458 + k( 21) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0093458 + k( 22) = ( 0.3950000 0.3950000 0.3950000), wk = 0.0093458 + k( 23) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0093458 + k( 24) = ( 0.3850000 0.3850000 0.3850000), wk = 0.0093458 + k( 25) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0093458 + k( 26) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0093458 + k( 27) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0093458 + k( 28) = ( 0.3650000 0.3650000 0.3650000), wk = 0.0093458 + k( 29) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0093458 + k( 30) = ( 0.3550000 0.3550000 0.3550000), wk = 0.0093458 + k( 31) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0093458 + k( 32) = ( 0.3450000 0.3450000 0.3450000), wk = 0.0093458 + k( 33) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0093458 + k( 34) = ( 0.3350000 0.3350000 0.3350000), wk = 0.0093458 + k( 35) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0093458 + k( 36) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0093458 + k( 37) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0093458 + k( 38) = ( 0.3150000 0.3150000 0.3150000), wk = 0.0093458 + k( 39) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0093458 + k( 40) = ( 0.3050000 0.3050000 0.3050000), wk = 0.0093458 + k( 41) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0093458 + k( 42) = ( 0.2950000 0.2950000 0.2950000), wk = 0.0093458 + k( 43) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0093458 + k( 44) = ( 0.2850000 0.2850000 0.2850000), wk = 0.0093458 + k( 45) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0093458 + k( 46) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0093458 + k( 47) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0093458 + k( 48) = ( 0.2650000 0.2650000 0.2650000), wk = 0.0093458 + k( 49) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0093458 + k( 50) = ( 0.2550000 0.2550000 0.2550000), wk = 0.0093458 + k( 51) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0093458 + k( 52) = ( 0.2450000 0.2450000 0.2450000), wk = 0.0093458 + k( 53) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0093458 + k( 54) = ( 0.2350000 0.2350000 0.2350000), wk = 0.0093458 + k( 55) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0093458 + k( 56) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0093458 + k( 57) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0093458 + k( 58) = ( 0.2150000 0.2150000 0.2150000), wk = 0.0093458 + k( 59) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0093458 + k( 60) = ( 0.2050000 0.2050000 0.2050000), wk = 0.0093458 + k( 61) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0093458 + k( 62) = ( 0.1950000 0.1950000 0.1950000), wk = 0.0093458 + k( 63) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0093458 + k( 64) = ( 0.1850000 0.1850000 0.1850000), wk = 0.0093458 + k( 65) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0093458 + k( 66) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0093458 + k( 67) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0093458 + k( 68) = ( 0.1650000 0.1650000 0.1650000), wk = 0.0093458 + k( 69) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0093458 + k( 70) = ( 0.1550000 0.1550000 0.1550000), wk = 0.0093458 + k( 71) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0093458 + k( 72) = ( 0.1450000 0.1450000 0.1450000), wk = 0.0093458 + k( 73) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0093458 + k( 74) = ( 0.1350000 0.1350000 0.1350000), wk = 0.0093458 + k( 75) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0093458 + k( 76) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0093458 + k( 77) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0093458 + k( 78) = ( 0.1150000 0.1150000 0.1150000), wk = 0.0093458 + k( 79) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0093458 + k( 80) = ( 0.1050000 0.1050000 0.1050000), wk = 0.0093458 + k( 81) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0093458 + k( 82) = ( 0.0950000 0.0950000 0.0950000), wk = 0.0093458 + k( 83) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0093458 + k( 84) = ( 0.0850000 0.0850000 0.0850000), wk = 0.0093458 + k( 85) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0093458 + k( 86) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0093458 + k( 87) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0093458 + k( 88) = ( 0.0650000 0.0650000 0.0650000), wk = 0.0093458 + k( 89) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0093458 + k( 90) = ( 0.0550000 0.0550000 0.0550000), wk = 0.0093458 + k( 91) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0093458 + k( 92) = ( 0.0450000 0.0450000 0.0450000), wk = 0.0093458 + k( 93) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0093458 + k( 94) = ( 0.0350000 0.0350000 0.0350000), wk = 0.0093458 + k( 95) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0093458 + k( 96) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0093458 + k( 97) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0093458 + k( 98) = ( 0.0150000 0.0150000 0.0150000), wk = 0.0093458 + k( 99) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0093458 + k( 100) = ( 0.0050000 0.0050000 0.0050000), wk = 0.0093458 + k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0093458 + k( 102) = ( 0.0070420 0.0000000 0.0070420), wk = 0.0093458 + k( 103) = ( 0.0140850 0.0000000 0.0140850), wk = 0.0093458 + k( 104) = ( 0.0211270 0.0000000 0.0211270), wk = 0.0093458 + k( 105) = ( 0.0281690 0.0000000 0.0281690), wk = 0.0093458 + k( 106) = ( 0.0352110 0.0000000 0.0352110), wk = 0.0093458 + k( 107) = ( 0.0422540 0.0000000 0.0422540), wk = 0.0093458 + k( 108) = ( 0.0492960 0.0000000 0.0492960), wk = 0.0093458 + k( 109) = ( 0.0563380 0.0000000 0.0563380), wk = 0.0093458 + k( 110) = ( 0.0633800 0.0000000 0.0633800), wk = 0.0093458 + k( 111) = ( 0.0704230 0.0000000 0.0704230), wk = 0.0093458 + k( 112) = ( 0.0774650 0.0000000 0.0774650), wk = 0.0093458 + k( 113) = ( 0.0845070 0.0000000 0.0845070), wk = 0.0093458 + k( 114) = ( 0.0915490 0.0000000 0.0915490), wk = 0.0093458 + k( 115) = ( 0.0985920 0.0000000 0.0985920), wk = 0.0093458 + k( 116) = ( 0.1056340 0.0000000 0.1056340), wk = 0.0093458 + k( 117) = ( 0.1126760 0.0000000 0.1126760), wk = 0.0093458 + k( 118) = ( 0.1197180 0.0000000 0.1197180), wk = 0.0093458 + k( 119) = ( 0.1267610 0.0000000 0.1267610), wk = 0.0093458 + k( 120) = ( 0.1338030 0.0000000 0.1338030), wk = 0.0093458 + k( 121) = ( 0.1408450 0.0000000 0.1408450), wk = 0.0093458 + k( 122) = ( 0.1478870 0.0000000 0.1478870), wk = 0.0093458 + k( 123) = ( 0.1549300 0.0000000 0.1549300), wk = 0.0093458 + k( 124) = ( 0.1619720 0.0000000 0.1619720), wk = 0.0093458 + k( 125) = ( 0.1690140 0.0000000 0.1690140), wk = 0.0093458 + k( 126) = ( 0.1760560 0.0000000 0.1760560), wk = 0.0093458 + k( 127) = ( 0.1830990 0.0000000 0.1830990), wk = 0.0093458 + k( 128) = ( 0.1901410 0.0000000 0.1901410), wk = 0.0093458 + k( 129) = ( 0.1971830 0.0000000 0.1971830), wk = 0.0093458 + k( 130) = ( 0.2042250 0.0000000 0.2042250), wk = 0.0093458 + k( 131) = ( 0.2112680 0.0000000 0.2112680), wk = 0.0093458 + k( 132) = ( 0.2183100 0.0000000 0.2183100), wk = 0.0093458 + k( 133) = ( 0.2253520 0.0000000 0.2253520), wk = 0.0093458 + k( 134) = ( 0.2323940 0.0000000 0.2323940), wk = 0.0093458 + k( 135) = ( 0.2394370 0.0000000 0.2394370), wk = 0.0093458 + k( 136) = ( 0.2464790 0.0000000 0.2464790), wk = 0.0093458 + k( 137) = ( 0.2535210 0.0000000 0.2535210), wk = 0.0093458 + k( 138) = ( 0.2605630 0.0000000 0.2605630), wk = 0.0093458 + k( 139) = ( 0.2676060 0.0000000 0.2676060), wk = 0.0093458 + k( 140) = ( 0.2746480 0.0000000 0.2746480), wk = 0.0093458 + k( 141) = ( 0.2816900 0.0000000 0.2816900), wk = 0.0093458 + k( 142) = ( 0.2887320 0.0000000 0.2887320), wk = 0.0093458 + k( 143) = ( 0.2957750 0.0000000 0.2957750), wk = 0.0093458 + k( 144) = ( 0.3028170 0.0000000 0.3028170), wk = 0.0093458 + k( 145) = ( 0.3098590 0.0000000 0.3098590), wk = 0.0093458 + k( 146) = ( 0.3169010 0.0000000 0.3169010), wk = 0.0093458 + k( 147) = ( 0.3239440 0.0000000 0.3239440), wk = 0.0093458 + k( 148) = ( 0.3309860 0.0000000 0.3309860), wk = 0.0093458 + k( 149) = ( 0.3380280 0.0000000 0.3380280), wk = 0.0093458 + k( 150) = ( 0.3450700 0.0000000 0.3450700), wk = 0.0093458 + k( 151) = ( 0.3521130 0.0000000 0.3521130), wk = 0.0093458 + k( 152) = ( 0.3591550 0.0000000 0.3591550), wk = 0.0093458 + k( 153) = ( 0.3661970 0.0000000 0.3661970), wk = 0.0093458 + k( 154) = ( 0.3732390 0.0000000 0.3732390), wk = 0.0093458 + k( 155) = ( 0.3802820 0.0000000 0.3802820), wk = 0.0093458 + k( 156) = ( 0.3873240 0.0000000 0.3873240), wk = 0.0093458 + k( 157) = ( 0.3943660 0.0000000 0.3943660), wk = 0.0093458 + k( 158) = ( 0.4014080 0.0000000 0.4014080), wk = 0.0093458 + k( 159) = ( 0.4084510 0.0000000 0.4084510), wk = 0.0093458 + k( 160) = ( 0.4154930 0.0000000 0.4154930), wk = 0.0093458 + k( 161) = ( 0.4225350 0.0000000 0.4225350), wk = 0.0093458 + k( 162) = ( 0.4295770 0.0000000 0.4295770), wk = 0.0093458 + k( 163) = ( 0.4366200 0.0000000 0.4366200), wk = 0.0093458 + k( 164) = ( 0.4436620 0.0000000 0.4436620), wk = 0.0093458 + k( 165) = ( 0.4507040 0.0000000 0.4507040), wk = 0.0093458 + k( 166) = ( 0.4577460 0.0000000 0.4577460), wk = 0.0093458 + k( 167) = ( 0.4647890 0.0000000 0.4647890), wk = 0.0093458 + k( 168) = ( 0.4718310 0.0000000 0.4718310), wk = 0.0093458 + k( 169) = ( 0.4788730 0.0000000 0.4788730), wk = 0.0093458 + k( 170) = ( 0.4859150 0.0000000 0.4859150), wk = 0.0093458 + k( 171) = ( 0.4929580 0.0000000 0.4929580), wk = 0.0093458 + k( 172) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0093458 + k( 173) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0093458 + k( 174) = ( 0.4875000 -0.4875000 0.0000000), wk = 0.0093458 + k( 175) = ( 0.4750000 -0.4750000 0.0000000), wk = 0.0093458 + k( 176) = ( 0.4625000 -0.4625000 0.0000000), wk = 0.0093458 + k( 177) = ( 0.4500000 -0.4500000 0.0000000), wk = 0.0093458 + k( 178) = ( 0.4375000 -0.4375000 0.0000000), wk = 0.0093458 + k( 179) = ( 0.4250000 -0.4250000 0.0000000), wk = 0.0093458 + k( 180) = ( 0.4125000 -0.4125000 0.0000000), wk = 0.0093458 + k( 181) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0093458 + k( 182) = ( 0.3875000 -0.3875000 0.0000000), wk = 0.0093458 + k( 183) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0093458 + k( 184) = ( 0.3629030 -0.3629030 0.0000000), wk = 0.0093458 + k( 185) = ( 0.3508060 -0.3508060 0.0000000), wk = 0.0093458 + k( 186) = ( 0.3387100 -0.3387100 0.0000000), wk = 0.0093458 + k( 187) = ( 0.3266130 -0.3266130 0.0000000), wk = 0.0093458 + k( 188) = ( 0.3145160 -0.3145160 0.0000000), wk = 0.0093458 + k( 189) = ( 0.3024190 -0.3024190 0.0000000), wk = 0.0093458 + k( 190) = ( 0.2903230 -0.2903230 0.0000000), wk = 0.0093458 + k( 191) = ( 0.2782260 -0.2782260 0.0000000), wk = 0.0093458 + k( 192) = ( 0.2661290 -0.2661290 0.0000000), wk = 0.0093458 + k( 193) = ( 0.2540320 -0.2540320 0.0000000), wk = 0.0093458 + k( 194) = ( 0.2419350 -0.2419350 0.0000000), wk = 0.0093458 + k( 195) = ( 0.2298390 -0.2298390 0.0000000), wk = 0.0093458 + k( 196) = ( 0.2177420 -0.2177420 0.0000000), wk = 0.0093458 + k( 197) = ( 0.2056450 -0.2056450 0.0000000), wk = 0.0093458 + k( 198) = ( 0.1935480 -0.1935480 0.0000000), wk = 0.0093458 + k( 199) = ( 0.1814520 -0.1814520 0.0000000), wk = 0.0093458 + k( 200) = ( 0.1693550 -0.1693550 0.0000000), wk = 0.0093458 + k( 201) = ( 0.1572580 -0.1572580 0.0000000), wk = 0.0093458 + k( 202) = ( 0.1451610 -0.1451610 0.0000000), wk = 0.0093458 + k( 203) = ( 0.1330650 -0.1330650 0.0000000), wk = 0.0093458 + k( 204) = ( 0.1209680 -0.1209680 0.0000000), wk = 0.0093458 + k( 205) = ( 0.1088710 -0.1088710 0.0000000), wk = 0.0093458 + k( 206) = ( 0.0967740 -0.0967740 0.0000000), wk = 0.0093458 + k( 207) = ( 0.0846770 -0.0846770 0.0000000), wk = 0.0093458 + k( 208) = ( 0.0725810 -0.0725810 0.0000000), wk = 0.0093458 + k( 209) = ( 0.0604840 -0.0604840 0.0000000), wk = 0.0093458 + k( 210) = ( 0.0483870 -0.0483870 0.0000000), wk = 0.0093458 + k( 211) = ( 0.0362900 -0.0362900 0.0000000), wk = 0.0093458 + k( 212) = ( 0.0241940 -0.0241940 0.0000000), wk = 0.0093458 + k( 213) = ( 0.0120970 -0.0120970 0.0000000), wk = 0.0093458 + k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0093458 + + Dense grid: 68465 G-vectors FFT dimensions: ( 60, 60, 60) + + Smooth grid: 24045 G-vectors FFT dimensions: ( 45, 45, 45) + + Dynamical RAM for wfc: 0.58 MB + + Dynamical RAM for wfc (w. buffer): 0.58 MB + + Dynamical RAM for str. fact: 1.04 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.60 MB + + Dynamical RAM for qrad: 3.80 MB + + Dynamical RAM for rho,v,vnew: 4.04 MB + + Dynamical RAM for G-vectors: 2.05 MB + + Dynamical RAM for h,s,v(r/c): 0.11 MB + + Dynamical RAM for : 0.01 MB + + Dynamical RAM for psi: 1.15 MB + + Dynamical RAM for hpsi: 1.15 MB + + Dynamical RAM for spsi: 1.15 MB + + Dynamical RAM for wfcinit/wfcrot: 1.17 MB + + Dynamical RAM for addusdens: 24.81 MB + + Estimated static dynamical RAM per process > 17.79 MB + + Estimated max dynamical RAM per process > 42.60 MB + + Estimated total dynamical RAM > 340.82 MB + + The potential is recalculated from file : + ./out/GaAs.save/charge-density + + Starting wfcs are 13 randomized atomic wfcs + 12 random wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 1 + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 54 on this pool + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 2 of 54 on this pool + total cpu time spent up to now is 3.8 secs + + Computing kpt #: 3 of 54 on this pool + total cpu time spent up to now is 5.2 secs + + Computing kpt #: 4 of 54 on this pool + total cpu time spent up to now is 6.7 secs + + Computing kpt #: 5 of 54 on this pool + total cpu time spent up to now is 8.1 secs + + Computing kpt #: 6 of 54 on this pool + total cpu time spent up to now is 9.6 secs + + Computing kpt #: 7 of 54 on this pool + total cpu time spent up to now is 10.9 secs + + Computing kpt #: 8 of 54 on this pool + total cpu time spent up to now is 12.4 secs + + Computing kpt #: 9 of 54 on this pool + total cpu time spent up to now is 14.0 secs + + Computing kpt #: 10 of 54 on this pool + total cpu time spent up to now is 15.5 secs + + Computing kpt #: 11 of 54 on this pool + total cpu time spent up to now is 17.0 secs + + Computing kpt #: 12 of 54 on this pool + total cpu time spent up to now is 18.6 secs + + Computing kpt #: 13 of 54 on this pool + total cpu time spent up to now is 20.2 secs + + Computing kpt #: 14 of 54 on this pool + total cpu time spent up to now is 21.7 secs + + Computing kpt #: 15 of 54 on this pool + total cpu time spent up to now is 23.6 secs + + Computing kpt #: 16 of 54 on this pool + total cpu time spent up to now is 25.3 secs + + Computing kpt #: 17 of 54 on this pool + total cpu time spent up to now is 26.8 secs + + Computing kpt #: 18 of 54 on this pool + total cpu time spent up to now is 28.3 secs + + Computing kpt #: 19 of 54 on this pool + total cpu time spent up to now is 29.9 secs + + Computing kpt #: 20 of 54 on this pool + total cpu time spent up to now is 31.6 secs + + Computing kpt #: 21 of 54 on this pool + total cpu time spent up to now is 33.0 secs + + Computing kpt #: 22 of 54 on this pool + total cpu time spent up to now is 34.4 secs + + Computing kpt #: 23 of 54 on this pool + total cpu time spent up to now is 35.8 secs + + Computing kpt #: 24 of 54 on this pool + total cpu time spent up to now is 37.1 secs + + Computing kpt #: 25 of 54 on this pool + total cpu time spent up to now is 38.4 secs + + Computing kpt #: 26 of 54 on this pool + total cpu time spent up to now is 39.6 secs + + Computing kpt #: 27 of 54 on this pool + total cpu time spent up to now is 40.8 secs + + Computing kpt #: 28 of 54 on this pool + total cpu time spent up to now is 42.1 secs + + Computing kpt #: 29 of 54 on this pool + total cpu time spent up to now is 43.5 secs + + Computing kpt #: 30 of 54 on this pool + total cpu time spent up to now is 44.7 secs + + Computing kpt #: 31 of 54 on this pool + total cpu time spent up to now is 46.0 secs + + Computing kpt #: 32 of 54 on this pool + total cpu time spent up to now is 47.4 secs + + Computing kpt #: 33 of 54 on this pool + total cpu time spent up to now is 48.6 secs + + Computing kpt #: 34 of 54 on this pool + total cpu time spent up to now is 49.8 secs + + Computing kpt #: 35 of 54 on this pool + total cpu time spent up to now is 51.0 secs + + Computing kpt #: 36 of 54 on this pool + total cpu time spent up to now is 52.3 secs + + Computing kpt #: 37 of 54 on this pool + total cpu time spent up to now is 53.7 secs + + Computing kpt #: 38 of 54 on this pool + total cpu time spent up to now is 54.9 secs + + Computing kpt #: 39 of 54 on this pool + total cpu time spent up to now is 56.1 secs + + Computing kpt #: 40 of 54 on this pool + total cpu time spent up to now is 57.4 secs + + Computing kpt #: 41 of 54 on this pool + total cpu time spent up to now is 58.7 secs + + Computing kpt #: 42 of 54 on this pool + total cpu time spent up to now is 60.1 secs + + Computing kpt #: 43 of 54 on this pool + total cpu time spent up to now is 61.4 secs + + Computing kpt #: 44 of 54 on this pool + total cpu time spent up to now is 62.7 secs + + Computing kpt #: 45 of 54 on this pool + total cpu time spent up to now is 64.0 secs + + Computing kpt #: 46 of 54 on this pool + total cpu time spent up to now is 65.4 secs + + Computing kpt #: 47 of 54 on this pool + total cpu time spent up to now is 66.6 secs + + Computing kpt #: 48 of 54 on this pool + total cpu time spent up to now is 68.0 secs + + Computing kpt #: 49 of 54 on this pool + total cpu time spent up to now is 69.4 secs + + Computing kpt #: 50 of 54 on this pool + total cpu time spent up to now is 70.7 secs + + Computing kpt #: 51 of 54 on this pool + total cpu time spent up to now is 72.1 secs + + Computing kpt #: 52 of 54 on this pool + total cpu time spent up to now is 73.6 secs + + Computing kpt #: 53 of 54 on this pool + total cpu time spent up to now is 74.9 secs + + Computing kpt #: 54 of 54 on this pool + total cpu time spent up to now is 76.2 secs + + ethr = 5.56E-11, avg # of iterations = 70.0 + + total cpu time spent up to now is 76.2 secs + + End of band structure calculation + + k =-0.5000 0.5000 0.5000 ( 2998 PWs) bands (ev): + + -8.2847 -8.1857 -8.1857 -8.1219 -8.1219 -4.3980 -0.0967 5.4354 + 5.4354 7.5059 11.1628 11.1628 14.2209 16.8935 18.5118 18.5118 + 19.0375 19.7786 19.7786 26.0703 28.2435 28.9683 28.9683 29.6652 + 29.6652 + + k =-0.4950 0.4950 0.4950 ( 2998 PWs) bands (ev): + + -8.2847 -8.1857 -8.1857 -8.1219 -8.1219 -4.3988 -0.0953 5.4356 + 5.4356 7.5061 11.1629 11.1629 14.2211 16.8886 18.5036 18.5036 + 19.0424 19.7879 19.7879 26.0592 28.2552 28.9361 28.9361 29.6980 + 29.6980 + + k =-0.4900 0.4900 0.4900 ( 3007 PWs) bands (ev): + + -8.2847 -8.1857 -8.1857 -8.1219 -8.1219 -4.4011 -0.0913 5.4362 + 5.4362 7.5067 11.1633 11.1633 14.2213 16.8739 18.4795 18.4795 + 19.0570 19.8148 19.8148 26.0269 28.2887 28.8530 28.8530 29.7828 + 29.7828 + + k =-0.4850 0.4850 0.4850 ( 3007 PWs) bands (ev): + + -8.2846 -8.1857 -8.1857 -8.1219 -8.1219 -4.4048 -0.0846 5.4372 + 5.4372 7.5077 11.1639 11.1639 14.2219 16.8500 18.4415 18.4415 + 19.0810 19.8577 19.8577 25.9752 28.3436 28.7410 28.7410 29.8978 + 29.8978 + + k =-0.4800 0.4800 0.4800 ( 3013 PWs) bands (ev): + + -8.2845 -8.1858 -8.1858 -8.1220 -8.1220 -4.4101 -0.0753 5.4386 + 5.4386 7.5092 11.1647 11.1647 14.2226 16.8175 18.3918 18.3918 + 19.1135 19.9141 19.9141 25.9069 28.4162 28.6141 28.6141 30.0285 + 30.0285 + + k =-0.4750 0.4750 0.4750 ( 3013 PWs) bands (ev): + + -8.2843 -8.1858 -8.1858 -8.1220 -8.1220 -4.4168 -0.0633 5.4403 + 5.4403 7.5110 11.1658 11.1658 14.2235 16.7772 18.3330 18.3330 + 19.1538 19.9817 19.9817 25.8251 28.4795 28.4795 28.5034 30.1683 + 30.1683 + + k =-0.4700 0.4700 0.4700 ( 3013 PWs) bands (ev): + + -8.2841 -8.1858 -8.1858 -8.1220 -8.1220 -4.4249 -0.0488 5.4425 + 5.4425 7.5133 11.1671 11.1671 14.2246 16.7300 18.2673 18.2673 + 19.2008 20.0581 20.0581 25.7327 28.3406 28.3406 28.6020 30.3135 + 30.3135 + + k =-0.4650 0.4650 0.4650 ( 3013 PWs) bands (ev): + + -8.2839 -8.1859 -8.1859 -8.1221 -8.1221 -4.4344 -0.0316 5.4451 + 5.4451 7.5160 11.1687 11.1687 14.2258 16.6769 18.1964 18.1964 + 19.2536 20.1417 20.1417 25.6322 28.1994 28.1994 28.7089 30.4622 + 30.4622 + + k =-0.4600 0.4600 0.4600 ( 3007 PWs) bands (ev): + + -8.2837 -8.1859 -8.1859 -8.1221 -8.1221 -4.4453 -0.0119 5.4481 + 5.4481 7.5191 11.1705 11.1705 14.2271 16.6187 18.1218 18.1218 + 19.3113 20.2312 20.2312 25.5258 28.0568 28.0568 28.8219 30.6134 + 30.6134 + + k =-0.4550 0.4550 0.4550 ( 3007 PWs) bands (ev): + + -8.2834 -8.1860 -8.1860 -8.1221 -8.1221 -4.4575 0.0102 5.4514 + 5.4514 7.5226 11.1724 11.1724 14.2283 16.5563 18.0444 18.0444 + 19.3728 20.3252 20.3252 25.4152 27.9135 27.9135 28.9375 30.7663 + 30.7663 + + k =-0.4500 0.4500 0.4500 ( 3001 PWs) bands (ev): + + -8.2831 -8.1860 -8.1860 -8.1222 -8.1222 -4.4710 0.0348 5.4552 + 5.4552 7.5265 11.1746 11.1746 14.2295 16.4904 17.9652 17.9652 + 19.4373 20.4233 20.4233 25.3018 27.7700 27.7700 29.0534 30.9207 + 30.9207 + + k =-0.4450 0.4450 0.4450 ( 3007 PWs) bands (ev): + + -8.2827 -8.1861 -8.1861 -8.1223 -8.1223 -4.4857 0.0618 5.4593 + 5.4593 7.5308 11.1770 11.1770 14.2304 16.4218 17.8847 17.8847 + 19.5039 20.5243 20.5243 25.1870 27.6263 27.6263 29.1660 31.0759 + 31.0759 + + k =-0.4400 0.4400 0.4400 ( 2998 PWs) bands (ev): + + -8.2823 -8.1862 -8.1862 -8.1223 -8.1223 -4.5016 0.0912 5.4638 + 5.4638 7.5355 11.1796 11.1796 14.2311 16.3511 17.8035 17.8035 + 19.5720 20.6284 20.6284 25.0718 27.4829 27.4829 29.2721 31.1866 + 31.2322 + + k =-0.4350 0.4350 0.4350 ( 2998 PWs) bands (ev): + + -8.2819 -8.1862 -8.1862 -8.1224 -8.1224 -4.5186 0.1228 5.4688 + 5.4688 7.5407 11.1823 11.1823 14.2315 16.2790 17.7219 17.7219 + 19.6406 20.7347 20.7347 24.9572 27.3397 27.3397 29.3662 31.0883 + 31.3889 + + k =-0.4300 0.4300 0.4300 ( 2998 PWs) bands (ev): + + -8.2815 -8.1863 -8.1863 -8.1225 -8.1225 -4.5367 0.1566 5.4741 + 5.4741 7.5462 11.1851 11.1851 14.2313 16.2058 17.6402 17.6402 + 19.7092 20.8430 20.8430 24.8440 27.1968 27.1968 29.4418 31.0122 + 31.5461 + + k =-0.4250 0.4250 0.4250 ( 2998 PWs) bands (ev): + + -8.2810 -8.1864 -8.1864 -8.1225 -8.1225 -4.5558 0.1927 5.4798 + 5.4798 7.5521 11.1881 11.1881 14.2304 16.1323 17.5587 17.5587 + 19.7769 20.9532 20.9532 24.7330 27.0545 27.0545 29.4918 30.9651 + 31.7035 + + k =-0.4200 0.4200 0.4200 ( 2998 PWs) bands (ev): + + -8.2805 -8.1865 -8.1865 -8.1226 -8.1226 -4.5758 0.2308 5.4858 + 5.4858 7.5584 11.1912 11.1912 14.2286 16.0587 17.4776 17.4776 + 19.8432 21.0651 21.0651 24.6249 26.9126 26.9126 29.5095 30.9533 + 31.8611 + + k =-0.4150 0.4150 0.4150 ( 2998 PWs) bands (ev): + + -8.2800 -8.1866 -8.1866 -8.1227 -8.1227 -4.5967 0.2710 5.4923 + 5.4923 7.5652 11.1943 11.1943 14.2257 15.9856 17.3971 17.3971 + 19.9071 21.1784 21.1784 24.5206 26.7714 26.7714 29.4924 30.9790 + 32.0185 + + k =-0.4100 0.4100 0.4100 ( 2995 PWs) bands (ev): + + -8.2794 -8.1867 -8.1867 -8.1228 -8.1228 -4.6185 0.3132 5.4992 + 5.4992 7.5723 11.1975 11.1975 14.2214 15.9136 17.3173 17.3173 + 19.9680 21.2932 21.2932 24.4208 26.6308 26.6308 29.4430 31.0396 + 32.1757 + + k =-0.4050 0.4050 0.4050 ( 2989 PWs) bands (ev): + + -8.2788 -8.1868 -8.1868 -8.1229 -8.1229 -4.6410 0.3573 5.5064 + 5.5064 7.5798 11.2008 11.2008 14.2155 15.8429 17.2383 17.2383 + 20.0251 21.4093 21.4093 24.3263 26.4909 26.4909 29.3672 31.1292 + 32.3324 + + k =-0.4000 0.4000 0.4000 ( 2989 PWs) bands (ev): + + -8.2781 -8.1870 -8.1870 -8.1230 -8.1230 -4.6643 0.4032 5.5140 + 5.5140 7.5877 11.2041 11.2041 14.2076 15.7742 17.1602 17.1602 + 20.0776 21.5264 21.5264 24.2379 26.3517 26.3517 29.2717 31.2405 + 32.4882 + + k =-0.3950 0.3950 0.3950 ( 2989 PWs) bands (ev): + + -8.2775 -8.1871 -8.1871 -8.1231 -8.1231 -4.6882 0.4510 5.5219 + 5.5219 7.5960 11.2073 11.2073 14.1973 15.7080 17.0831 17.0831 + 20.1247 21.6445 21.6445 24.1564 26.2132 26.2132 29.1622 31.3680 + 32.6427 + + k =-0.3900 0.3900 0.3900 ( 2992 PWs) bands (ev): + + -8.2768 -8.1872 -8.1872 -8.1232 -8.1232 -4.7128 0.5006 5.5303 + 5.5303 7.6046 11.2106 11.2106 14.1842 15.6446 17.0071 17.0071 + 20.1655 21.7636 21.7636 24.0826 26.0755 26.0755 29.0429 31.5071 + 32.7953 + + k =-0.3850 0.3850 0.3850 ( 3004 PWs) bands (ev): + + -8.2761 -8.1874 -8.1874 -8.1233 -8.1233 -4.7379 0.5518 5.5390 + 5.5390 7.6136 11.2137 11.2137 14.1679 15.5848 16.9323 16.9323 + 20.1992 21.8834 21.8834 24.0175 25.9386 25.9386 28.9168 31.6549 + 32.9452 + + k =-0.3800 0.3800 0.3800 ( 3004 PWs) bands (ev): + + -8.2753 -8.1875 -8.1875 -8.1234 -8.1234 -4.7635 0.6047 5.5480 + 5.5480 7.6230 11.2167 11.2167 14.1481 15.5289 16.8588 16.8588 + 20.2251 22.0042 22.0042 23.9617 25.8028 25.8028 28.7860 31.8092 + 33.0918 + + k =-0.3750 0.3750 0.3750 ( 3004 PWs) bands (ev): + + -8.2746 -8.1877 -8.1877 -8.1235 -8.1235 -4.7895 0.6592 5.5575 + 5.5575 7.6328 11.2197 11.2197 14.1243 15.4775 16.7866 16.7866 + 20.2424 22.1256 22.1256 23.9161 25.6679 25.6679 28.6520 31.9686 + 33.2336 + + k =-0.3700 0.3700 0.3700 ( 3004 PWs) bands (ev): + + -8.2738 -8.1878 -8.1878 -8.1236 -8.1236 -4.8160 0.7152 5.5673 + 5.5673 7.6429 11.2224 11.2224 14.0961 15.4309 16.7159 16.7159 + 20.2505 22.2477 22.2477 23.8811 25.5341 25.5341 28.5157 32.1319 + 33.3688 + + k =-0.3650 0.3650 0.3650 ( 3001 PWs) bands (ev): + + -8.2729 -8.1880 -8.1880 -8.1237 -8.1237 -4.8428 0.7727 5.5774 + 5.5774 7.6534 11.2250 11.2250 14.0633 15.3895 16.6467 16.6467 + 20.2491 22.3702 22.3702 23.8573 25.4015 25.4015 28.3779 32.2984 + 33.4947 + + k =-0.3600 0.3600 0.3600 ( 3001 PWs) bands (ev): + + -8.2721 -8.1882 -8.1882 -8.1238 -8.1238 -4.8700 0.8316 5.5879 + 5.5879 7.6642 11.2274 11.2274 14.0257 15.3534 16.5790 16.5790 + 20.2378 22.4930 22.4930 23.8449 25.2702 25.2702 28.2391 32.4672 + 33.6077 + + k =-0.3550 0.3550 0.3550 ( 3001 PWs) bands (ev): + + -8.2712 -8.1884 -8.1884 -8.1239 -8.1239 -4.8974 0.8920 5.5988 + 5.5988 7.6754 11.2294 11.2294 13.9833 15.3229 16.5128 16.5128 + 20.2167 22.6158 22.6158 23.8438 25.1405 25.1405 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-8.1265 -8.1265 -6.1617 6.3343 6.5688 + 6.5688 7.2533 10.2821 10.2906 10.2906 14.1076 16.6448 16.6448 + 18.0726 18.2304 18.2304 20.9665 31.7703 31.9582 31.9582 33.0587 + 33.0587 + + k =-0.0200 0.0200 0.0200 ( 2999 PWs) bands (ev): + + -8.2055 -8.2050 -8.2050 -8.1265 -8.1265 -6.1644 6.4064 6.5728 + 6.5728 7.1924 10.2790 10.2846 10.2846 14.0908 16.6720 16.6720 + 18.0904 18.1931 18.1931 20.9386 31.8784 32.0177 32.0177 33.0779 + 33.0779 + + k =-0.0150 0.0150 0.0150 ( 2987 PWs) bands (ev): + + -8.2053 -8.2050 -8.2050 -8.1265 -8.1265 -6.1665 6.4720 6.5759 + 6.5759 7.1356 10.2768 10.2800 10.2800 14.0777 16.6943 16.6943 + 18.1046 18.1633 18.1633 20.9167 31.9742 32.0637 32.0637 33.0958 + 33.0958 + + k =-0.0100 0.0100 0.0100 ( 2975 PWs) bands (ev): + + -8.2052 -8.2050 -8.2050 -8.1265 -8.1265 -6.1680 6.5272 6.5781 + 6.5781 7.0866 10.2753 10.2767 10.2767 14.0683 16.7109 16.7109 + 18.1150 18.1413 18.1413 20.9009 32.0519 32.0964 32.0964 33.1098 + 33.1098 + + k =-0.0050 0.0050 0.0050 ( 2975 PWs) bands (ev): + + -8.2051 -8.2051 -8.2051 -8.1265 -8.1265 -6.1689 6.5657 6.5795 + 6.5795 7.0518 10.2744 10.2747 10.2747 14.0626 16.7210 16.7210 + 18.1212 18.1279 18.1279 20.8914 32.1038 32.1158 32.1158 33.1187 + 33.1187 + + k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): + + -8.2051 -8.2051 -8.2051 -8.1265 -8.1265 -6.1692 6.5799 6.5799 + 6.5799 7.0388 10.2741 10.2741 10.2741 14.0608 16.7244 16.7244 + 18.1233 18.1233 18.1233 20.8882 32.1222 32.1222 32.1222 33.1218 + 33.1218 + + k =-0.0141 0.0000 0.0000 ( 2975 PWs) bands (ev): + + -8.2051 -8.2050 -8.2050 -8.1265 -8.1265 -6.1684 6.5469 6.5772 + 6.5772 7.0717 10.2709 10.2778 10.2778 14.0657 16.7057 16.7252 + 18.1251 18.1251 18.1382 20.8967 32.0878 32.0878 32.1091 33.1209 + 33.1368 + + k =-0.0282 0.0000 0.0000 ( 2991 PWs) bands (ev): + + -8.2054 -8.2050 -8.2050 -8.1265 -8.1265 -6.1660 6.4665 6.5688 + 6.5688 7.1519 10.2614 10.2890 10.2890 14.0807 16.6517 16.7277 + 18.1301 18.1301 18.1801 20.9220 31.9927 31.9927 32.0703 33.1185 + 33.1741 + + k =-0.0423 0.0000 0.0000 ( 2999 PWs) bands (ev): + + -8.2058 -8.2049 -8.2049 -8.1266 -8.1264 -6.1621 6.3636 6.5552 + 6.5552 7.2543 10.2459 10.3074 10.3074 14.1053 16.5694 16.7316 + 18.1386 18.1386 18.2430 20.9642 31.8536 31.8536 32.0076 33.1158 + 33.2213 + + k =-0.0563 0.0000 0.0000 ( 2999 PWs) bands (ev): + + -8.2063 -8.2047 -8.2047 -8.1267 -8.1264 -6.1566 6.2506 6.5364 + 6.5364 7.3665 10.2244 10.3331 10.3331 14.1394 16.4656 16.7375 + 18.1506 18.1506 18.3199 21.0233 31.6855 31.6855 31.9235 33.1139 + 33.2688 + + k =-0.0704 0.0000 0.0000 ( 3011 PWs) bands (ev): + + -8.2070 -8.2045 -8.2045 -8.1267 -8.1263 -6.1495 6.1327 6.5127 + 6.5127 7.4833 10.1975 10.3656 10.3656 14.1826 16.3463 16.7446 + 18.1659 18.1659 18.4045 21.0990 31.4986 31.4986 31.8209 33.1133 + 33.2480 + + k =-0.0845 0.0000 0.0000 ( 3019 PWs) bands (ev): + + -8.2078 -8.2043 -8.2043 -8.1268 -8.1263 -6.1409 6.0120 6.4842 + 6.4842 7.6024 10.1655 10.4048 10.4048 14.2345 16.2167 16.7537 + 18.1847 18.1847 18.4927 21.1912 31.2990 31.2990 31.7030 33.0114 + 33.1150 + + k =-0.0986 0.0000 0.0000 ( 3015 PWs) bands (ev): + + -8.2087 -8.2040 -8.2040 -8.1270 -8.1262 -6.1307 5.8899 6.4514 + 6.4514 7.7225 10.1289 10.4503 10.4503 14.2944 16.0806 16.7645 + 18.2070 18.2070 18.5815 21.2994 31.0913 31.0913 31.5724 32.7766 + 33.1190 + + k =-0.1127 0.0000 0.0000 ( 3023 PWs) bands (ev): + + -8.2098 -8.2036 -8.2036 -8.1271 -8.1261 -6.1190 5.7669 6.4146 + 6.4146 7.8428 10.0882 10.5017 10.5017 14.3618 15.9401 16.7767 + 18.2327 18.2327 18.6685 21.4230 30.8779 30.8779 31.4314 32.5430 + 33.1249 + + k =-0.1268 0.0000 0.0000 ( 3011 PWs) bands (ev): + + -8.2110 -8.2032 -8.2032 -8.1272 -8.1260 -6.1057 5.6434 6.3743 + 6.3743 7.9627 10.0440 10.5588 10.5588 14.4361 15.7977 16.7909 + 18.2620 18.2620 18.7531 21.5612 30.6609 30.6609 31.2821 32.3114 + 33.1336 + + k =-0.1408 0.0000 0.0000 ( 3011 PWs) bands (ev): + + -8.2124 -8.2028 -8.2028 -8.1274 -8.1258 -6.0909 5.5196 6.3305 + 6.3305 8.0818 9.9967 10.6212 10.6212 14.5162 15.6552 16.8067 + 18.2946 18.2946 18.8347 21.7132 30.4411 30.4411 31.1259 32.0814 + 33.1441 + + k =-0.1549 0.0000 0.0000 ( 3003 PWs) bands (ev): + + -8.2139 -8.2023 -8.2023 -8.1276 -8.1257 -6.0745 5.3958 6.2837 + 6.2837 8.1997 9.9470 10.6884 10.6884 14.6010 15.5147 16.8242 + 18.3308 18.3308 18.9132 21.8780 30.2198 30.2198 30.9642 31.8531 + 33.1570 + + k =-0.1690 0.0000 0.0000 ( 3003 PWs) bands (ev): + + -8.2154 -8.2018 -8.2018 -8.1278 -8.1255 -6.0567 5.2720 6.2344 + 6.2344 8.3158 9.8955 10.7602 10.7602 14.6883 15.3788 16.8433 + 18.3703 18.3703 18.9888 22.0546 29.9972 29.9972 30.7980 31.6263 + 33.1714 + + k =-0.1831 0.0000 0.0000 ( 3003 PWs) bands (ev): + + -8.2171 -8.2013 -8.2013 -8.1281 -8.1254 -6.0373 5.1483 6.1827 + 6.1827 8.4297 9.8427 10.8362 10.8362 14.7722 15.2537 16.8641 + 18.4133 18.4133 19.0619 22.2419 29.7742 29.7742 30.6282 31.4013 + 33.1875 + + k =-0.1972 0.0000 0.0000 ( 3003 PWs) bands (ev): + + -8.2189 -8.2007 -8.2007 -8.1283 -8.1252 -6.0165 5.0247 6.1290 + 6.1290 8.5408 9.7893 10.9161 10.9161 14.8342 15.1585 16.8865 + 18.4597 18.4597 19.1331 22.4391 29.5510 29.5510 30.4554 31.1779 + 33.2054 + + k =-0.2113 0.0000 0.0000 ( 2995 PWs) bands (ev): + + -8.2208 -8.2000 -8.2000 -8.1286 -8.1250 -5.9942 4.9015 6.0736 + 6.0736 8.6481 9.7362 10.9995 10.9995 14.8255 15.1422 16.9107 + 18.5097 18.5097 19.2028 22.6453 29.3281 29.3281 30.2803 30.9563 + 33.2255 + + k =-0.2254 0.0000 0.0000 ( 2995 PWs) bands (ev): + + -8.2227 -8.1994 -8.1994 -8.1289 -8.1248 -5.9704 4.7784 6.0168 + 6.0168 8.7507 9.6844 11.0863 11.0863 14.7418 15.2092 16.9364 + 18.5631 18.5631 19.2714 22.8595 29.1054 29.1054 30.1034 30.7364 + 33.2466 + + k =-0.2394 0.0000 0.0000 ( 2998 PWs) bands (ev): + + -8.2248 -8.1986 -8.1986 -8.1292 -8.1246 -5.9451 4.6557 5.9588 + 5.9588 8.8467 9.6355 11.1762 11.1762 14.6329 15.3104 16.9638 + 18.6199 18.6199 19.3394 23.0810 28.8832 28.8832 29.9250 30.5181 + 33.2693 + + k =-0.2535 0.0000 0.0000 ( 2998 PWs) bands (ev): + + -8.2269 -8.1979 -8.1979 -8.1296 -8.1244 -5.9184 4.5333 5.8999 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-8.1311 -8.1234 -5.7977 4.0476 5.6587 + 5.6587 9.0905 9.5635 11.6635 11.6635 14.1111 15.9401 17.1256 + 18.9567 18.9567 19.6851 24.2788 27.7864 27.7864 29.0228 29.4533 + 33.4050 + + k =-0.3239 0.0000 0.0000 ( 2982 PWs) bands (ev): + + -8.2383 -8.1937 -8.1937 -8.1315 -8.1231 -5.7641 3.9272 5.5978 + 5.5978 9.0697 9.6030 11.7673 11.7673 14.0276 16.0777 17.1629 + 19.0345 19.0345 19.7574 24.5331 27.5702 27.5702 28.8421 29.2457 + 33.4364 + + k =-0.3380 0.0000 0.0000 ( 2974 PWs) bands (ev): + + -8.2407 -8.1928 -8.1928 -8.1320 -8.1228 -5.7291 3.8072 5.5371 + 5.5371 9.0350 9.6501 11.8728 11.8728 13.9535 16.2181 17.2019 + 19.1159 19.1159 19.8314 24.7915 27.3556 27.3556 28.6619 29.0398 + 33.4692 + + k =-0.3521 0.0000 0.0000 ( 2978 PWs) bands (ev): + + -8.2431 -8.1918 -8.1918 -8.1325 -8.1226 -5.6929 3.6878 5.4766 + 5.4766 8.9921 9.6983 11.9799 11.9799 13.8896 16.3608 17.2425 + 19.2007 19.2007 19.9070 25.0537 27.1420 27.1420 28.4822 28.8357 + 33.5033 + + k =-0.3662 0.0000 0.0000 ( 2990 PWs) bands (ev): + + -8.2456 -8.1909 -8.1909 -8.1330 -8.1223 -5.6553 3.5687 5.4163 + 5.4163 8.9448 9.7433 12.0884 12.0884 13.8366 16.5057 17.2846 + 19.2890 19.2890 19.9846 25.3194 26.9297 26.9297 28.3033 28.6333 + 33.5379 + + k =-0.3803 0.0000 0.0000 ( 2990 PWs) bands (ev): + + -8.2480 -8.1899 -8.1899 -8.1335 -8.1220 -5.6165 3.4503 5.3565 + 5.3565 8.8952 9.7828 12.1983 12.1983 13.7954 16.6525 17.3284 + 19.3808 19.3808 20.0645 25.5884 26.7189 26.7189 28.1255 28.4329 + 33.5745 + + k =-0.3944 0.0000 0.0000 ( 2990 PWs) bands (ev): + + -8.2505 -8.1888 -8.1888 -8.1340 -8.1217 -5.5765 3.3323 5.2972 + 5.2972 8.8445 9.8150 12.3095 12.3095 13.7665 16.8010 17.3739 + 19.4761 19.4761 20.1467 25.8607 26.5095 26.5095 27.9489 28.2343 + 33.6124 + + k =-0.4084 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.2530 -8.1878 -8.1878 -8.1345 -8.1214 -5.5352 3.2149 5.2385 + 5.2385 8.7934 9.8389 12.4217 12.4217 13.7499 16.9510 17.4208 + 19.5747 19.5747 20.2312 26.1357 26.3011 26.3011 27.7736 28.0374 + 33.6514 + + k =-0.4225 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.2555 -8.1868 -8.1868 -8.1350 -8.1211 -5.4927 3.0981 5.1805 + 5.1805 8.7425 9.8540 12.5351 12.5351 13.7462 17.1023 17.4695 + 19.6770 19.6770 20.3183 26.0947 26.0947 26.4136 27.5999 27.8424 + 33.6916 + + k =-0.4366 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.2579 -8.1857 -8.1857 -8.1356 -8.1208 -5.4491 2.9819 5.1233 + 5.1233 8.6921 9.8601 12.6495 12.6495 13.7551 17.2546 17.5198 + 19.7827 19.7827 20.4081 25.8898 25.8898 26.6940 27.4280 27.6494 + 33.7328 + + k =-0.4507 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.2604 -8.1847 -8.1847 -8.1362 -8.1205 -5.4044 2.8662 5.0668 + 5.0668 8.6424 9.8571 12.7647 12.7647 13.7762 17.4077 17.5713 + 19.8919 19.8919 20.5005 25.6865 25.6865 26.9767 27.2579 27.4576 + 33.7744 + + k =-0.4648 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.2628 -8.1836 -8.1836 -8.1367 -8.1202 -5.3585 2.7513 5.0113 + 5.0113 8.5937 9.8456 12.8809 12.8809 13.8094 17.5613 17.6248 + 20.0046 20.0046 20.5958 25.4848 25.4848 27.0901 27.2617 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14.3170 14.3170 14.8611 18.3861 19.3270 + 21.6164 21.6164 21.9910 23.2052 23.2052 25.1500 25.3616 30.7371 + 32.5538 + + k =-0.6479 0.0000 0.0000 ( 3030 PWs) bands (ev): + + -8.2916 -8.1696 -8.1696 -8.1443 -8.1162 -4.6819 1.3349 4.3915 + 4.3915 8.0904 9.2167 14.4385 14.4385 14.9807 18.4588 19.4529 + 21.7699 21.7699 22.1297 23.0301 23.0301 24.9870 25.2559 31.0079 + 32.2906 + + k =-0.6620 0.0000 0.0000 ( 3042 PWs) bands (ev): + + -8.2934 -8.1686 -8.1686 -8.1449 -8.1159 -4.6257 1.2341 4.3529 + 4.3529 8.0634 9.1540 14.5598 14.5598 15.1024 18.5328 19.5723 + 21.9244 21.9244 22.2717 22.8592 22.8592 24.8261 25.1595 31.2640 + 32.0287 + + k =-0.6761 0.0000 0.0000 ( 3042 PWs) bands (ev): + + -8.2953 -8.1677 -8.1677 -8.1454 -8.1156 -4.5694 1.1348 4.3157 + 4.3157 8.0382 9.0916 14.6810 14.6810 15.2260 18.6080 19.6843 + 22.0768 22.0768 22.4173 22.6963 22.6963 24.6676 25.0736 31.4938 + 31.7723 + + k =-0.6901 0.0000 0.0000 ( 3042 PWs) bands (ev): + + -8.2970 -8.1667 -8.1667 -8.1459 -8.1153 -4.5130 1.0372 4.2800 + 4.2800 8.0149 9.0298 14.8020 14.8020 15.3509 18.6844 19.7879 + 22.2110 22.2110 22.5571 22.5571 22.5661 24.5115 24.9991 31.4918 + 31.7135 + + k =-0.7042 0.0000 0.0000 ( 3034 PWs) bands (ev): + + -8.2987 -8.1658 -8.1658 -8.1464 -8.1151 -4.4566 0.9415 4.2457 + 4.2457 7.9934 8.9687 14.9227 14.9227 15.4769 18.7621 19.8821 + 22.2401 22.2401 22.5287 22.5287 22.7181 24.3583 24.9374 31.2401 + 31.8501 + + k =-0.7183 0.0000 0.0000 ( 3034 PWs) bands (ev): + + -8.3003 -8.1649 -8.1649 -8.1469 -8.1148 -4.4004 0.8477 4.2130 + 4.2130 7.9738 8.9086 15.0428 15.0428 15.6035 18.8406 19.9660 + 22.1252 22.1252 22.6500 22.6500 22.8730 24.2071 24.8895 30.9842 + 31.7150 + + k =-0.7324 0.0000 0.0000 ( 3034 PWs) bands (ev): + + -8.3018 -8.1641 -8.1641 -8.1474 -8.1146 -4.3445 0.7560 4.1817 + 4.1817 7.9561 8.8497 15.1624 15.1624 15.7304 18.9200 20.0386 + 21.9764 21.9764 22.8110 22.8110 23.0304 24.0586 24.8568 30.7294 + 31.4437 + + k =-0.7465 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3033 -8.1632 -8.1632 -8.1479 -8.1144 -4.2892 0.6667 4.1520 + 4.1520 7.9403 8.7921 15.2811 15.2811 15.8573 19.0003 20.0994 + 21.8229 21.8229 22.9832 22.9832 23.1905 23.9130 24.8403 30.4765 + 31.1745 + + k =-0.7606 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3047 -8.1624 -8.1624 -8.1483 -8.1141 -4.2345 0.5798 4.1238 + 4.1238 7.9263 8.7359 15.3988 15.3988 15.9837 19.0811 20.1476 + 21.6695 21.6695 23.1612 23.1612 23.3523 23.7701 24.8408 30.2256 + 30.9069 + + k =-0.7746 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3060 -8.1617 -8.1617 -8.1487 -8.1139 -4.1807 0.4955 4.0971 + 4.0971 7.9143 8.6813 15.5151 15.5151 16.1093 19.1624 20.1832 + 21.5183 21.5183 23.3433 23.3433 23.5156 23.6302 24.8592 29.9770 + 30.6414 + + k =-0.7887 0.0000 0.0000 ( 3022 PWs) bands (ev): + + -8.3073 -8.1610 -8.1610 -8.1492 -8.1137 -4.1280 0.4142 4.0720 + 4.0720 7.9041 8.6284 15.6299 15.6299 16.2337 19.2440 20.2060 + 21.3701 21.3701 23.4936 23.5290 23.5290 23.6801 24.8959 29.7309 + 30.3777 + + k =-0.8028 0.0000 0.0000 ( 3022 PWs) bands (ev): + + -8.3085 -8.1603 -8.1603 -8.1495 -8.1135 -4.0766 0.3360 4.0485 + 4.0485 7.8959 8.5773 15.7428 15.7428 16.3565 19.3257 20.2164 + 21.2257 21.2257 23.3605 23.7180 23.7180 23.8453 24.9510 29.4873 + 30.1162 + + k =-0.8169 0.0000 0.0000 ( 3022 PWs) bands (ev): + + -8.3096 -8.1596 -8.1596 -8.1499 -8.1134 -4.0267 0.2612 4.0265 + 4.0265 7.8895 8.5281 15.8535 15.8535 16.4772 19.4071 20.2153 + 21.0855 21.0855 23.2311 23.9101 23.9101 24.0109 25.0243 29.2465 + 29.8568 + + k =-0.8310 0.0000 0.0000 ( 3014 PWs) bands (ev): + + -8.3106 -8.1590 -8.1590 -8.1502 -8.1132 -3.9787 0.1900 4.0062 + 4.0062 7.8849 8.4809 15.9614 15.9614 16.5953 19.4880 20.2035 + 20.9503 20.9503 23.1060 24.1053 24.1053 24.1766 25.1151 29.0085 + 29.5997 + + k =-0.8451 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3115 -8.1585 -8.1585 -8.1506 -8.1130 -3.9329 0.1229 3.9874 + 3.9874 7.8822 8.4358 16.0659 16.0659 16.7100 19.5679 20.1823 + 20.8203 20.8203 22.9853 24.3033 24.3033 24.3422 25.2220 28.7736 + 29.3446 + + k =-0.8592 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3124 -8.1580 -8.1580 -8.1509 -8.1129 -3.8894 0.0599 3.9702 + 3.9702 7.8812 8.3930 16.1666 16.1666 16.8208 19.6462 20.1533 + 20.6964 20.6964 22.8697 24.5040 24.5040 24.5080 25.3437 28.5419 + 29.0918 + + k =-0.8732 0.0000 0.0000 ( 3010 PWs) bands (ev): + + -8.3132 -8.1575 -8.1575 -8.1511 -8.1128 -3.8487 0.0016 3.9547 + 3.9547 7.8820 8.3526 16.2625 16.2625 16.9268 19.7224 20.1181 + 20.5794 20.5794 22.7598 24.6745 24.7075 24.7075 25.4782 28.3137 + 28.8413 + + k =-0.8873 0.0000 0.0000 ( 3010 PWs) bands (ev): + + -8.3139 -8.1571 -8.1571 -8.1513 -8.1127 -3.8111 -0.0518 3.9407 + 3.9407 7.8843 8.3146 16.3529 16.3529 17.0270 19.7957 20.0786 + 20.4701 20.4701 22.6563 24.8414 24.9135 24.9135 25.6227 28.0893 + 28.5932 + + k =-0.9014 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.3145 -8.1567 -8.1567 -8.1516 -8.1125 -3.7769 -0.1000 3.9284 + 3.9284 7.8881 8.2793 16.4368 16.4368 17.1205 19.8651 20.0366 + 20.3695 20.3695 22.5602 25.0094 25.1221 25.1221 25.7745 27.8689 + 28.3477 + + k =-0.9155 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.3151 -8.1564 -8.1564 -8.1517 -8.1125 -3.7464 -0.1426 3.9178 + 3.9178 7.8931 8.2468 16.5131 16.5131 17.2058 19.9297 19.9942 + 20.2787 20.2787 22.4726 25.1784 25.3328 25.3328 25.9303 27.6533 + 28.1047 + + k =-0.9296 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.3155 -8.1561 -8.1561 -8.1519 -8.1124 -3.7200 -0.1792 3.9087 + 3.9087 7.8990 8.2176 16.5806 16.5806 17.2818 19.9535 19.9881 + 20.1989 20.1989 22.3946 25.3480 25.5457 25.5457 26.0859 27.4432 + 27.8647 + + k =-0.9437 0.0000 0.0000 ( 3014 PWs) bands (ev): + + -8.3159 -8.1559 -8.1559 -8.1520 -8.1123 -3.6980 -0.2097 3.9013 + 3.9013 7.9054 8.1921 16.6380 16.6380 17.3468 19.9164 20.0388 + 20.1311 20.1311 22.3278 25.5169 25.7598 25.7598 26.2361 27.2404 + 27.6280 + + k =-0.9577 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3162 -8.1557 -8.1557 -8.1521 -8.1123 -3.6805 -0.2337 3.8956 + 3.8956 7.9118 8.1709 16.6843 16.6843 17.3995 19.8850 20.0769 + 20.0769 20.0805 22.2738 25.6823 25.9744 25.9744 26.3736 27.0479 + 27.3961 + + k =-0.9718 0.0000 0.0000 ( 3018 PWs) bands (ev): + + -8.3164 -8.1556 -8.1556 -8.1522 -8.1122 -3.6678 -0.2510 3.8914 + 3.8914 7.9173 8.1548 16.7183 16.7183 17.4383 19.8611 20.0373 + 20.0373 20.1116 22.2338 25.8366 26.1863 26.1863 26.4889 26.8726 + 27.1718 + + k =-0.9859 0.0000 0.0000 ( 3026 PWs) bands (ev): + + -8.3165 -8.1555 -8.1555 -8.1523 -8.1122 -3.6602 -0.2615 3.8890 + 3.8890 7.9211 8.1445 16.7390 16.7390 17.4621 19.8461 20.0130 + 20.0130 20.1308 22.2092 25.9609 26.3833 26.3833 26.5721 26.7304 + 26.9670 + + k =-1.0000 0.0000 0.0000 ( 3026 PWs) bands (ev): + + -8.3166 -8.1555 -8.1555 -8.1523 -8.1122 -3.6576 -0.2650 3.8881 + 3.8881 7.9225 8.1410 16.7460 16.7460 17.4702 19.8410 20.0049 + 20.0049 20.1373 22.2009 26.0133 26.4932 26.4932 26.6162 26.6575 + 26.8547 + + k =-1.0000-1.0000 0.0000 ( 3026 PWs) bands (ev): + + -8.3166 -8.1555 -8.1555 -8.1523 -8.1122 -3.6576 -0.2650 3.8881 + 3.8881 7.9225 8.1410 16.7460 16.7460 17.4702 19.8410 20.0049 + 20.0049 20.1373 22.2009 26.0133 26.4932 26.4932 26.6162 26.6575 + 26.8547 + + k =-0.9750-0.9750 0.0000 ( 3020 PWs) bands (ev): + + -8.3164 -8.1558 -8.1556 -8.1520 -8.1123 -3.6569 -0.2629 3.8598 + 3.8925 7.9459 8.1692 16.6779 16.7089 17.4696 19.6713 19.8177 + 20.2482 20.3136 22.2553 25.8605 26.2283 26.5073 26.6063 26.7667 + 26.8696 + + k =-0.9500-0.9500 0.0000 ( 3014 PWs) bands (ev): + + -8.3160 -8.1567 -8.1558 -8.1512 -8.1125 -3.6549 -0.2568 3.7791 + 3.9056 7.9943 8.2710 16.5055 16.6021 17.4301 19.5446 19.5570 + 20.5480 20.6003 22.4072 25.5554 25.8366 26.5495 26.6318 26.9145 + 26.9871 + + k =-0.9250-0.9250 0.0000 ( 3006 PWs) bands (ev): + + -8.3153 -8.1579 -8.1561 -8.1503 -8.1129 -3.6520 -0.2468 3.6575 + 3.9274 8.0392 8.4639 16.2772 16.4378 17.3033 19.2727 19.5389 + 20.8038 20.9800 22.6298 25.2117 25.4496 26.6205 26.6906 26.9906 + 27.1857 + + k =-0.9000-0.9000 0.0000 ( 3010 PWs) bands (ev): + + -8.3143 -8.1592 -8.1566 -8.1492 -8.1134 -3.6488 -0.2330 3.5092 + 3.9577 8.0809 8.7335 16.0218 16.2300 17.0884 18.9723 19.6389 + 21.0829 21.3682 22.8957 24.8616 25.0802 26.7212 26.7727 27.0988 + 27.3548 + + k =-0.8750-0.8750 0.0000 ( 3008 PWs) bands (ev): + + -8.3131 -8.1607 -8.1572 -8.1480 -8.1141 -3.6464 -0.2158 3.3478 + 3.9965 8.1254 9.0608 15.7547 15.9920 16.8127 18.6629 19.8076 + 21.3831 21.7471 23.1860 24.5197 24.7370 26.8525 26.8734 27.2414 + 27.5086 + + k =-0.8500-0.8500 0.0000 ( 3016 PWs) bands (ev): + + -8.3118 -8.1624 -8.1580 -8.1467 -8.1148 -3.6458 -0.1952 3.1850 + 4.0436 8.1756 9.4314 15.4847 15.7341 16.5025 18.3501 20.0122 + 21.6992 22.0890 23.4852 24.1955 24.4386 26.9869 27.0155 27.4204 + 27.6634 + + k =-0.8250-0.8250 0.0000 ( 3020 PWs) bands (ev): + + -8.3102 -8.1641 -8.1589 -8.1452 -8.1157 -3.6485 -0.1714 3.0303 + 4.0987 8.2323 9.8347 15.2181 15.4643 16.1753 18.0382 20.2298 + 22.0260 22.3453 23.7839 23.8918 24.2307 27.1072 27.2109 27.6388 + 27.8315 + + k =-0.8000-0.8000 0.0000 ( 3008 PWs) bands (ev): + + -8.3085 -8.1659 -8.1599 -8.1436 -8.1166 -3.6560 -0.1442 2.8907 + 4.1616 8.2959 10.2622 14.9601 15.1883 15.8416 17.7306 20.4431 + 22.3588 22.4464 23.6063 24.0764 24.1825 27.2280 27.4393 27.8983 + 28.0175 + + k =-0.7750-0.7750 0.0000 ( 3030 PWs) bands (ev): + + -8.3068 -8.1677 -8.1611 -8.1420 -8.1177 -3.6703 -0.1132 2.7720 + 4.2319 8.3660 10.7055 14.7166 14.9101 15.5068 17.4288 20.6366 + 22.3692 22.6930 23.3432 24.3070 24.3565 27.3418 27.7010 28.1993 + 28.2117 + + k =-0.7500-0.7500 0.0000 ( 3032 PWs) bands (ev): + + -8.3049 -8.1695 -8.1624 -8.1403 -8.1187 -3.6929 -0.0775 2.6781 + 4.3094 8.4423 11.1549 14.4955 14.6329 15.1754 17.1356 20.7929 + 22.1733 23.0260 23.1159 24.5234 24.6248 27.4387 27.9960 28.3592 + 28.5424 + + k =-0.7258-0.7258 0.0000 ( 3016 PWs) bands (ev): + + -8.3030 -8.1712 -8.1637 -8.1386 -8.1198 -3.7243 -0.0370 2.6132 + 4.3907 8.5214 11.5817 14.3151 14.3677 14.8606 16.8614 20.8893 + 21.9308 22.9453 23.3448 24.7275 24.8734 27.4929 28.3131 28.3301 + 28.9126 + + k =-0.7016-0.7016 0.0000 ( 3016 PWs) bands (ev): + + -8.3011 -8.1727 -8.1651 -8.1369 -8.1208 -3.7663 0.0108 2.5751 + 4.4779 8.6047 11.9767 14.1070 14.1888 14.5544 16.5973 20.9140 + 21.6676 22.8338 23.6587 24.8524 25.1111 27.4687 28.2282 28.6610 + 29.2752 + + k =-0.6774-0.6774 0.0000 ( 3024 PWs) bands (ev): + + -8.2992 -8.1742 -8.1667 -8.1352 -8.1219 -3.8198 0.0679 2.5638 + 4.5704 8.6914 12.2985 13.8520 14.1375 14.2775 16.3445 20.8608 + 21.3980 22.7759 23.9671 24.8514 25.3406 27.3683 28.2185 29.0390 + 29.3900 + + k =-0.6532-0.6532 0.0000 ( 3024 PWs) bands (ev): + + -8.2971 -8.1756 -8.1683 -8.1335 -8.1229 -3.8850 0.1361 2.5787 + 4.6678 8.7801 12.4954 13.6035 13.9378 14.3051 16.1042 20.7401 + 21.1289 22.7390 24.2700 24.7364 25.5642 27.2120 28.2536 29.3869 + 29.4454 + + k =-0.6290-0.6290 0.0000 ( 3020 PWs) bands (ev): + + -8.2950 -8.1768 -8.1699 -8.1319 -8.1239 -3.9619 0.2173 2.6184 + 4.7694 8.8692 12.5541 13.3625 13.6597 14.5796 15.8773 20.5719 + 20.8643 22.6671 24.5677 24.5840 25.7836 26.9446 28.2946 29.4942 + 29.8766 + + k =-0.6048-0.6048 0.0000 ( 3018 PWs) bands (ev): + + -8.2928 -8.1779 -8.1717 -8.1304 -8.1248 -4.0497 0.3129 2.6813 + 4.8746 8.9567 12.5187 13.1294 13.3866 14.9716 15.6647 20.3740 + 20.6079 22.5024 24.4860 24.8611 26.0008 26.5413 28.3689 29.7744 + 30.3107 + + k =-0.5806-0.5806 0.0000 ( 3018 PWs) bands (ev): + + -8.2905 -8.1789 -8.1734 -8.1291 -8.1256 -4.1474 0.4239 2.7656 + 4.9826 9.0404 12.4391 12.9046 13.1228 15.4233 15.4674 20.1545 + 20.3681 22.2257 24.4876 25.1509 26.0505 26.2164 28.4814 30.1723 + 30.2742 + + k =-0.5565-0.5565 0.0000 ( 3022 PWs) bands (ev): + + -8.2881 -8.1799 -8.1753 -8.1279 -8.1264 -4.2534 0.5508 2.8693 + 5.0928 9.1174 12.3455 12.6885 12.8700 15.2861 15.8962 19.9115 + 20.1600 21.8666 24.5702 25.4377 25.5277 26.4300 28.6185 29.6908 + 30.6438 + + k =-0.5323-0.5323 0.0000 ( 3018 PWs) bands (ev): + + -8.2854 -8.1808 -8.1771 -8.1271 -8.1268 -4.3663 0.6939 2.9906 + 5.2043 9.1849 12.2529 12.4814 12.6306 15.1221 16.3594 19.6428 + 20.0012 21.4693 24.6329 25.0714 25.7217 26.6384 28.7697 29.0773 + 31.0962 + + k =-0.5081-0.5081 0.0000 ( 3022 PWs) bands (ev): + + -8.2826 -8.1816 -8.1790 -8.1277 -8.1259 -4.4842 0.8530 3.1280 + 5.3161 9.2396 12.1644 12.2835 12.4112 14.9762 16.7786 19.3500 + 19.9119 21.0690 24.2966 25.0527 26.0011 26.8303 28.4890 28.9263 + 30.5807 + + k =-0.4839-0.4839 0.0000 ( 3028 PWs) bands (ev): + + -8.2795 -8.1824 -8.1809 -8.1282 -8.1252 -4.6056 1.0279 3.2797 + 5.4274 9.2788 12.0583 12.0948 12.2393 14.8495 17.1092 19.0359 + 19.9222 20.6919 23.7758 25.2525 26.2656 26.9608 27.9900 29.0723 + 30.0235 + + k =-0.4597-0.4597 0.0000 ( 3024 PWs) bands (ev): + + -8.2761 -8.1833 -8.1828 -8.1286 -8.1247 -4.7287 1.2180 3.4443 + 5.5373 9.3003 11.8963 11.9156 12.1558 14.7431 17.3048 18.7054 + 20.0445 20.3742 23.2511 25.4909 26.4397 26.9287 27.7622 29.0938 + 29.5907 + + k =-0.4355-0.4355 0.0000 ( 3024 PWs) bands (ev): + + -8.2725 -8.1846 -8.1842 -8.1290 -8.1243 -4.8522 1.4229 3.6205 + 5.6447 9.3031 11.7101 11.7459 12.1287 14.6581 17.3443 18.3700 + 19.9775 20.4248 22.7515 25.7429 26.2013 27.0142 27.8500 28.6937 + 29.5956 + + k =-0.4113-0.4113 0.0000 ( 3022 PWs) bands (ev): + + -8.2687 -8.1865 -8.1852 -8.1292 -8.1240 -4.9748 1.6418 3.8068 + 5.7488 9.2873 11.5262 11.5856 12.1287 14.5953 17.2437 18.0478 + 19.7257 20.7813 22.3145 25.6972 25.9934 27.2714 28.0539 28.1636 + 29.7609 + + k =-0.3871-0.3871 0.0000 ( 3022 PWs) bands (ev): + + -8.2646 -8.1883 -8.1862 -8.1293 -8.1239 -5.0952 1.8743 4.0019 + 5.8486 9.2543 11.3511 11.4348 12.1434 14.5558 17.0373 17.7539 + 19.4915 21.0587 22.0833 25.1441 26.2105 27.5628 27.6667 28.2964 + 29.9550 + + k =-0.3629-0.3629 0.0000 ( 3010 PWs) bands (ev): + + -8.2602 -8.1901 -8.1874 -8.1293 -8.1239 -5.2123 2.1196 4.2043 + 5.9433 9.2061 11.1870 11.2935 12.1621 14.5404 16.7692 17.4863 + 19.2827 20.9416 22.3350 24.5836 26.2857 27.3278 27.8671 28.5586 + 30.1618 + + k =-0.3387-0.3387 0.0000 ( 3000 PWs) bands (ev): + + -8.2556 -8.1918 -8.1886 -8.1293 -8.1240 -5.3254 2.3772 4.4126 + 6.0322 9.1452 11.0348 11.1615 12.1727 14.5499 16.4848 17.2306 + 19.0965 20.6057 22.8762 24.0269 26.0456 27.3242 28.1797 28.8347 + 30.3767 + + k =-0.3145-0.3145 0.0000 ( 3002 PWs) bands (ev): + + -8.2509 -8.1934 -8.1900 -8.1292 -8.1242 -5.4335 2.6464 4.6251 + 6.1146 9.0736 10.8952 11.0388 12.1619 14.5845 16.2202 16.9750 + 18.9301 20.2418 23.4783 23.5078 25.6041 27.5436 28.4989 29.1220 + 30.5980 + + k =-0.2903-0.2903 0.0000 ( 3010 PWs) bands (ev): + + -8.2460 -8.1950 -8.1915 -8.1290 -8.1244 -5.5361 2.9266 4.8399 + 6.1902 8.9928 10.7688 10.9254 12.1161 14.6447 16.0007 16.7140 + 18.7813 19.8950 22.9400 24.1805 25.1102 27.8385 28.8239 29.4194 + 30.8247 + + k =-0.2661-0.2661 0.0000 ( 3008 PWs) bands (ev): + + -8.2411 -8.1965 -8.1930 -8.1288 -8.1247 -5.6323 3.2170 5.0550 + 6.2585 8.9038 10.6563 10.8212 12.0252 14.7305 15.8409 16.4486 + 18.6489 19.5784 22.4137 24.6080 24.8795 28.1653 29.1543 29.7262 + 31.0564 + + k =-0.2419-0.2419 0.0000 ( 3008 PWs) bands (ev): + + -8.2361 -8.1979 -8.1945 -8.1286 -8.1249 -5.7219 3.5171 5.2680 + 6.3196 8.8064 10.5580 10.7262 11.8856 14.8418 15.7389 16.1888 + 18.5316 19.2963 21.9002 24.1140 25.5953 28.5106 29.4891 30.0423 + 31.2921 + + k =-0.2177-0.2177 0.0000 ( 3008 PWs) bands (ev): + + -8.2312 -8.1992 -8.1961 -8.1283 -8.1252 -5.8042 3.8259 5.4762 + 6.3734 8.6996 10.4744 10.6402 11.7022 14.9781 15.6504 15.9798 + 18.4289 19.0497 21.4007 23.6330 26.3247 28.8696 29.8274 30.3673 + 31.5311 + + k =-0.1935-0.1935 0.0000 ( 3014 PWs) bands (ev): + + -8.2265 -8.2004 -8.1977 -8.1280 -8.1254 -5.8790 4.1426 5.6765 + 6.4201 8.5812 10.4058 10.5634 11.4871 15.1383 15.4693 15.9231 + 18.3406 18.8376 20.9161 23.1698 27.0642 29.2397 30.1672 30.7002 + 31.7730 + + k =-0.1694-0.1694 0.0000 ( 3018 PWs) bands (ev): + + -8.2221 -8.2015 -8.1992 -8.1277 -8.1257 -5.9457 4.4661 5.8656 + 6.4600 8.4479 10.3522 10.4956 11.2562 15.2187 15.3214 15.9878 + 18.2667 18.6579 20.4478 22.7288 27.8103 29.6196 30.5062 31.0404 + 32.0172 + + k =-0.1452-0.1452 0.0000 ( 3010 PWs) bands (ev): + + -8.2179 -8.2024 -8.2006 -8.1274 -8.1259 -6.0042 4.7949 6.0399 + 6.4935 8.2959 10.3134 10.4368 11.0257 14.9601 15.5257 16.1049 + 18.2078 18.5083 19.9974 22.3146 28.5595 30.0082 30.8404 31.3867 + 32.2638 + + k =-0.1210-0.1210 0.0000 ( 3008 PWs) bands (ev): + + -8.2142 -8.2032 -8.2019 -8.1272 -8.1261 -6.0541 5.1275 6.1956 + 6.5209 8.1208 10.2881 10.3871 10.8106 14.7155 15.7482 16.2451 + 18.1638 18.3861 19.5673 21.9332 29.3059 30.4039 31.1633 31.7368 + 32.5123 + + k =-0.0968-0.0968 0.0000 ( 3010 PWs) bands (ev): + + -8.2111 -8.2039 -8.2030 -8.1270 -8.1262 -6.0953 5.4615 6.3288 + 6.5427 7.9197 10.2746 10.3464 10.6231 14.4970 15.9846 16.3897 + 18.1352 18.2891 19.1616 21.5927 30.0406 30.8048 31.4650 32.0873 + 32.7621 + + k =-0.0726-0.0726 0.0000 ( 3024 PWs) bands (ev): + + -8.2085 -8.2044 -8.2039 -8.1268 -8.1264 -6.1275 5.7933 6.4364 + 6.5592 7.6923 10.2699 10.3148 10.4720 14.3143 16.2267 16.5228 + 18.1209 18.2154 18.7878 21.3039 30.7468 31.2064 31.7306 32.4308 + 33.0054 + + k =-0.0484-0.0484 0.0000 ( 3017 PWs) bands (ev): + + -8.2066 -8.2048 -8.2045 -8.1266 -8.1264 -6.1506 6.1167 6.5153 + 6.5707 7.4431 10.2706 10.2921 10.3623 14.1763 16.4594 16.6302 + 18.1182 18.1638 18.4620 21.0805 31.3917 31.5991 31.9408 32.7520 + 33.1891 + + k =-0.0242-0.0242 0.0000 ( 2987 PWs) bands (ev): + + -8.2055 -8.2050 -8.2049 -8.1265 -8.1265 -6.1645 6.4135 6.5636 + 6.5777 7.1907 10.2729 10.2786 10.2961 14.0901 16.6470 16.7002 + 18.1213 18.1333 18.2192 20.9376 31.9038 31.9486 32.0758 33.0122 + 33.1860 + + k = 0.0000 0.0000 0.0000 ( 2975 PWs) bands (ev): + + -8.2051 -8.2051 -8.2051 -8.1265 -8.1265 -6.1692 6.5799 6.5799 + 6.5799 7.0388 10.2741 10.2741 10.2741 14.0608 16.7244 16.7244 + 18.1233 18.1233 18.1233 20.8882 32.1222 32.1222 32.1222 33.1218 + 33.1218 + + Writing all to output data dir ./out/GaAs.save/ : + XML data file, pseudopotentials, collected wavefunctions + + init_run : 0.71s CPU 0.75s WALL ( 1 calls) + electrons : 73.55s CPU 75.16s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 54 calls) + wfcinit:wfcr : 1.24s CPU 1.26s WALL ( 54 calls) + potinit : 0.15s CPU 0.16s WALL ( 1 calls) + hinit0 : 0.49s CPU 0.50s WALL ( 1 calls) + + Called by electrons: + c_bands : 73.55s CPU 75.15s WALL ( 1 calls) + v_of_rho : 0.04s CPU 0.05s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.04s CPU 0.05s WALL ( 1 calls) + newd : 0.03s CPU 0.04s WALL ( 1 calls) + PAW_pot : 0.05s CPU 0.06s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.02s WALL ( 54 calls) + cegterg : 62.03s CPU 63.58s WALL ( 207 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 2.58s CPU 2.64s WALL ( 3757 calls) + cegterg:over : 1.95s CPU 2.00s WALL ( 3703 calls) + cegterg:upda : 1.21s CPU 1.23s WALL ( 3703 calls) + cegterg:last : 2.65s CPU 2.71s WALL ( 2483 calls) + h_psi : 53.56s CPU 54.92s WALL ( 3964 calls) + s_psi : 0.50s CPU 0.52s WALL ( 3964 calls) + g_psi : 0.31s CPU 0.32s WALL ( 3703 calls) + + Called by h_psi: + h_psi:calbec : 0.97s CPU 1.00s WALL ( 3964 calls) + vloc_psi : 51.86s CPU 53.18s WALL ( 3964 calls) + add_vuspsi : 0.57s CPU 0.59s WALL ( 3964 calls) + + General routines + calbec : 0.96s CPU 0.99s WALL ( 3964 calls) + fft : 0.18s CPU 0.19s WALL ( 13 calls) + ffts : 0.05s CPU 0.05s WALL ( 1 calls) + fftw : 45.30s CPU 46.46s WALL ( 123828 calls) + interpolate : 0.05s CPU 0.05s WALL ( 1 calls) + davcio : 0.02s CPU 0.03s WALL ( 108 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.05s CPU 0.06s WALL ( 1 calls) + + PWSCF : 1m14.55s CPU 1m16.38s WALL + + + This run was terminated on: 15: 5: 1 1May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=