diff --git "a/datasets/GaAs/outputs/nscf.out" "b/datasets/GaAs/outputs/nscf.out" new file mode 100644--- /dev/null +++ "b/datasets/GaAs/outputs/nscf.out" @@ -0,0 +1,7651 @@ + + Program PWSCF v.7.4 starts on 1May2025 at 15:37:11 + 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 + 39451 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.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 + Message from routine input: + WARNING: "startingwfc" set to atomic+random may spoil restart + file Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized + + 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 549 174 34232 12022 2142 + Max 1111 550 175 34233 12023 2143 + Sum 2221 1099 349 68465 24045 4285 + + 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= 729 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027435 + k( 2) = ( -0.1111111 0.1111111 -0.1111111), wk = 0.0027435 + k( 3) = ( -0.2222222 0.2222222 -0.2222222), wk = 0.0027435 + k( 4) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0027435 + k( 5) = ( -0.4444444 0.4444444 -0.4444444), wk = 0.0027435 + k( 6) = ( -0.5555556 0.5555556 -0.5555556), wk = 0.0027435 + k( 7) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0027435 + k( 8) = ( -0.7777778 0.7777778 -0.7777778), wk = 0.0027435 + k( 9) = ( -0.8888889 0.8888889 -0.8888889), wk = 0.0027435 + k( 10) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 + k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0027435 + k( 12) = ( -0.1111111 0.3333333 -0.1111111), wk = 0.0027435 + k( 13) = ( -0.2222222 0.4444444 -0.2222222), wk = 0.0027435 + k( 14) = ( -0.3333333 0.5555556 -0.3333333), wk = 0.0027435 + k( 15) = ( -0.4444444 0.6666667 -0.4444444), wk = 0.0027435 + k( 16) = ( -0.5555556 0.7777778 -0.5555556), wk = 0.0027435 + k( 17) = ( -0.6666667 0.8888889 -0.6666667), wk = 0.0027435 + k( 18) = ( -0.7777778 1.0000000 -0.7777778), wk = 0.0027435 + k( 19) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 + k( 20) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 + k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0027435 + k( 22) = ( -0.1111111 0.5555556 -0.1111111), wk = 0.0027435 + k( 23) = ( -0.2222222 0.6666667 -0.2222222), wk = 0.0027435 + k( 24) = ( -0.3333333 0.7777778 -0.3333333), wk = 0.0027435 + k( 25) = ( -0.4444444 0.8888889 -0.4444444), wk = 0.0027435 + k( 26) = ( -0.5555556 1.0000000 -0.5555556), wk = 0.0027435 + k( 27) = ( -0.6666667 1.1111111 -0.6666667), wk = 0.0027435 + k( 28) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 + k( 29) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 + k( 30) = ( 0.1111111 0.5555556 0.1111111), wk = 0.0027435 + k( 31) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0027435 + k( 32) = ( -0.1111111 0.7777778 -0.1111111), wk = 0.0027435 + k( 33) = ( -0.2222222 0.8888889 -0.2222222), wk = 0.0027435 + k( 34) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0027435 + k( 35) = ( -0.4444444 1.1111111 -0.4444444), wk = 0.0027435 + k( 36) = ( -0.5555556 1.2222222 -0.5555556), wk = 0.0027435 + k( 37) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 + k( 38) = ( 0.3333333 0.5555556 0.3333333), wk = 0.0027435 + k( 39) = ( 0.2222222 0.6666667 0.2222222), wk = 0.0027435 + k( 40) = ( 0.1111111 0.7777778 0.1111111), wk = 0.0027435 + k( 41) = ( 0.0000000 0.8888889 0.0000000), wk = 0.0027435 + k( 42) = ( -0.1111111 1.0000000 -0.1111111), wk = 0.0027435 + k( 43) = ( -0.2222222 1.1111111 -0.2222222), wk = 0.0027435 + k( 44) = ( -0.3333333 1.2222222 -0.3333333), wk = 0.0027435 + k( 45) = ( -0.4444445 1.3333333 -0.4444445), wk = 0.0027435 + k( 46) = ( 0.5555556 0.5555556 0.5555556), wk = 0.0027435 + k( 47) = ( 0.4444444 0.6666667 0.4444444), wk = 0.0027435 + k( 48) = ( 0.3333333 0.7777778 0.3333333), wk = 0.0027435 + k( 49) = ( 0.2222222 0.8888889 0.2222222), wk = 0.0027435 + k( 50) = ( 0.1111111 1.0000000 0.1111111), wk = 0.0027435 + k( 51) = ( 0.0000000 1.1111111 0.0000000), wk = 0.0027435 + k( 52) = ( -0.1111111 1.2222222 -0.1111111), wk = 0.0027435 + k( 53) = ( -0.2222222 1.3333333 -0.2222222), wk = 0.0027435 + k( 54) = ( -0.3333333 1.4444444 -0.3333333), wk = 0.0027435 + k( 55) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0027435 + k( 56) = ( 0.5555556 0.7777778 0.5555556), wk = 0.0027435 + k( 57) = ( 0.4444444 0.8888889 0.4444444), wk = 0.0027435 + k( 58) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0027435 + k( 59) = ( 0.2222222 1.1111111 0.2222222), wk = 0.0027435 + k( 60) = ( 0.1111111 1.2222222 0.1111111), wk = 0.0027435 + k( 61) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0027435 + k( 62) = ( -0.1111111 1.4444444 -0.1111111), wk = 0.0027435 + k( 63) = ( -0.2222222 1.5555556 -0.2222222), wk = 0.0027435 + k( 64) = ( 0.7777778 0.7777778 0.7777778), wk = 0.0027435 + k( 65) = ( 0.6666667 0.8888889 0.6666667), wk = 0.0027435 + k( 66) = ( 0.5555556 1.0000000 0.5555556), wk = 0.0027435 + k( 67) = ( 0.4444444 1.1111111 0.4444444), wk = 0.0027435 + k( 68) = ( 0.3333333 1.2222222 0.3333333), wk = 0.0027435 + k( 69) = ( 0.2222222 1.3333333 0.2222222), wk = 0.0027435 + k( 70) = ( 0.1111111 1.4444444 0.1111111), wk = 0.0027435 + k( 71) = ( 0.0000000 1.5555556 0.0000000), wk = 0.0027435 + k( 72) = ( -0.1111111 1.6666667 -0.1111111), wk = 0.0027435 + k( 73) = ( 0.8888889 0.8888889 0.8888889), wk = 0.0027435 + k( 74) = ( 0.7777778 1.0000000 0.7777778), wk = 0.0027435 + k( 75) = ( 0.6666667 1.1111111 0.6666667), wk = 0.0027435 + k( 76) = ( 0.5555556 1.2222222 0.5555556), wk = 0.0027435 + k( 77) = ( 0.4444445 1.3333333 0.4444445), wk = 0.0027435 + k( 78) = ( 0.3333333 1.4444444 0.3333333), wk = 0.0027435 + k( 79) = ( 0.2222222 1.5555556 0.2222222), wk = 0.0027435 + k( 80) = ( 0.1111111 1.6666667 0.1111111), wk = 0.0027435 + k( 81) = ( 0.0000000 1.7777778 0.0000000), wk = 0.0027435 + k( 82) = ( -0.1111111 -0.1111111 0.1111111), wk = 0.0027435 + k( 83) = ( -0.2222222 0.0000000 0.0000000), wk = 0.0027435 + k( 84) = ( -0.3333333 0.1111111 -0.1111111), wk = 0.0027435 + k( 85) = ( -0.4444444 0.2222222 -0.2222222), wk = 0.0027435 + k( 86) = ( -0.5555556 0.3333333 -0.3333333), wk = 0.0027435 + k( 87) = ( -0.6666667 0.4444444 -0.4444444), wk = 0.0027435 + k( 88) = ( -0.7777778 0.5555556 -0.5555556), wk = 0.0027435 + k( 89) = ( -0.8888889 0.6666667 -0.6666667), wk = 0.0027435 + k( 90) = ( -1.0000000 0.7777778 -0.7777778), wk = 0.0027435 + k( 91) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 + k( 92) = ( -0.1111111 0.1111111 0.1111111), wk = 0.0027435 + k( 93) = ( -0.2222222 0.2222222 0.0000000), wk = 0.0027435 + k( 94) = ( -0.3333333 0.3333333 -0.1111111), wk = 0.0027435 + k( 95) = ( -0.4444444 0.4444444 -0.2222222), wk = 0.0027435 + k( 96) = ( -0.5555556 0.5555556 -0.3333333), wk = 0.0027435 + k( 97) = ( -0.6666667 0.6666667 -0.4444444), wk = 0.0027435 + k( 98) = ( -0.7777778 0.7777778 -0.5555556), wk = 0.0027435 + k( 99) = ( -0.8888889 0.8888889 -0.6666667), wk = 0.0027435 + k( 100) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 + k( 101) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 + k( 102) = ( -0.1111111 0.3333333 0.1111111), wk = 0.0027435 + k( 103) = ( -0.2222222 0.4444444 0.0000000), wk = 0.0027435 + k( 104) = ( -0.3333333 0.5555556 -0.1111111), wk = 0.0027435 + k( 105) = ( -0.4444444 0.6666667 -0.2222222), wk = 0.0027435 + k( 106) = ( -0.5555556 0.7777778 -0.3333333), wk = 0.0027435 + k( 107) = ( -0.6666667 0.8888889 -0.4444444), wk = 0.0027435 + k( 108) = ( -0.7777778 1.0000000 -0.5555556), wk = 0.0027435 + k( 109) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 + k( 110) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 + k( 111) = ( -0.0000000 0.4444444 0.2222222), wk = 0.0027435 + k( 112) = ( -0.1111111 0.5555556 0.1111111), wk = 0.0027435 + k( 113) = ( -0.2222222 0.6666667 0.0000000), wk = 0.0027435 + k( 114) = ( -0.3333333 0.7777778 -0.1111111), wk = 0.0027435 + k( 115) = ( -0.4444445 0.8888889 -0.2222222), wk = 0.0027435 + k( 116) = ( -0.5555556 1.0000000 -0.3333333), wk = 0.0027435 + k( 117) = ( -0.6666667 1.1111111 -0.4444445), wk = 0.0027435 + k( 118) = ( 0.3333333 0.3333333 0.5555556), wk = 0.0027435 + k( 119) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 + k( 120) = ( 0.1111111 0.5555556 0.3333333), wk = 0.0027435 + k( 121) = ( 0.0000000 0.6666667 0.2222222), wk = 0.0027435 + k( 122) = ( -0.1111111 0.7777778 0.1111111), wk = 0.0027435 + k( 123) = ( -0.2222222 0.8888889 -0.0000000), wk = 0.0027435 + k( 124) = ( -0.3333333 1.0000000 -0.1111111), wk = 0.0027435 + k( 125) = ( -0.4444444 1.1111111 -0.2222222), wk = 0.0027435 + k( 126) = ( -0.5555556 1.2222222 -0.3333333), wk = 0.0027435 + k( 127) = ( 0.4444444 0.4444444 0.6666667), wk = 0.0027435 + k( 128) = ( 0.3333333 0.5555556 0.5555556), wk = 0.0027435 + k( 129) = ( 0.2222222 0.6666667 0.4444444), wk = 0.0027435 + k( 130) = ( 0.1111111 0.7777778 0.3333333), wk = 0.0027435 + k( 131) = ( 0.0000000 0.8888889 0.2222222), wk = 0.0027435 + k( 132) = ( -0.1111111 1.0000000 0.1111111), wk = 0.0027435 + k( 133) = ( -0.2222222 1.1111111 -0.0000000), wk = 0.0027435 + k( 134) = ( -0.3333333 1.2222222 -0.1111111), wk = 0.0027435 + k( 135) = ( -0.4444444 1.3333333 -0.2222222), wk = 0.0027435 + k( 136) = ( 0.5555556 0.5555556 0.7777778), wk = 0.0027435 + k( 137) = ( 0.4444445 0.6666667 0.6666667), wk = 0.0027435 + k( 138) = ( 0.3333333 0.7777778 0.5555556), wk = 0.0027435 + k( 139) = ( 0.2222222 0.8888889 0.4444444), wk = 0.0027435 + k( 140) = ( 0.1111111 1.0000000 0.3333333), wk = 0.0027435 + k( 141) = ( 0.0000000 1.1111111 0.2222222), wk = 0.0027435 + k( 142) = ( -0.1111111 1.2222222 0.1111111), wk = 0.0027435 + k( 143) = ( -0.2222222 1.3333333 0.0000000), wk = 0.0027435 + k( 144) = ( -0.3333333 1.4444445 -0.1111111), wk = 0.0027435 + k( 145) = ( 0.6666667 0.6666667 0.8888889), wk = 0.0027435 + k( 146) = ( 0.5555556 0.7777778 0.7777778), wk = 0.0027435 + k( 147) = ( 0.4444444 0.8888889 0.6666667), wk = 0.0027435 + k( 148) = ( 0.3333333 1.0000000 0.5555556), wk = 0.0027435 + k( 149) = ( 0.2222222 1.1111111 0.4444444), wk = 0.0027435 + k( 150) = ( 0.1111111 1.2222222 0.3333333), wk = 0.0027435 + k( 151) = ( 0.0000000 1.3333333 0.2222222), wk = 0.0027435 + k( 152) = ( -0.1111111 1.4444444 0.1111111), wk = 0.0027435 + k( 153) = ( -0.2222222 1.5555556 -0.0000000), wk = 0.0027435 + k( 154) = ( 0.7777778 0.7777778 1.0000000), wk = 0.0027435 + k( 155) = ( 0.6666667 0.8888889 0.8888889), wk = 0.0027435 + k( 156) = ( 0.5555556 1.0000000 0.7777778), wk = 0.0027435 + k( 157) = ( 0.4444445 1.1111111 0.6666667), wk = 0.0027435 + k( 158) = ( 0.3333333 1.2222222 0.5555556), wk = 0.0027435 + k( 159) = ( 0.2222222 1.3333333 0.4444444), wk = 0.0027435 + k( 160) = ( 0.1111111 1.4444445 0.3333333), wk = 0.0027435 + k( 161) = ( 0.0000000 1.5555556 0.2222222), wk = 0.0027435 + k( 162) = ( -0.1111111 1.6666667 0.1111111), wk = 0.0027435 + k( 163) = ( -0.2222222 -0.2222222 0.2222222), wk = 0.0027435 + k( 164) = ( -0.3333333 -0.1111111 0.1111111), wk = 0.0027435 + k( 165) = ( -0.4444444 0.0000000 0.0000000), wk = 0.0027435 + k( 166) = ( -0.5555556 0.1111111 -0.1111111), wk = 0.0027435 + k( 167) = ( -0.6666667 0.2222222 -0.2222222), wk = 0.0027435 + k( 168) = ( -0.7777778 0.3333333 -0.3333333), wk = 0.0027435 + k( 169) = ( -0.8888889 0.4444444 -0.4444444), wk = 0.0027435 + k( 170) = ( -1.0000000 0.5555556 -0.5555556), wk = 0.0027435 + k( 171) = ( -1.1111111 0.6666667 -0.6666667), wk = 0.0027435 + k( 172) = ( -0.1111111 -0.1111111 0.3333333), wk = 0.0027435 + k( 173) = ( -0.2222222 0.0000000 0.2222222), wk = 0.0027435 + k( 174) = ( -0.3333333 0.1111111 0.1111111), wk = 0.0027435 + k( 175) = ( -0.4444444 0.2222222 0.0000000), wk = 0.0027435 + k( 176) = ( -0.5555556 0.3333333 -0.1111111), wk = 0.0027435 + k( 177) = ( -0.6666667 0.4444444 -0.2222222), wk = 0.0027435 + k( 178) = ( -0.7777778 0.5555556 -0.3333333), wk = 0.0027435 + k( 179) = ( -0.8888889 0.6666667 -0.4444444), wk = 0.0027435 + k( 180) = ( -1.0000000 0.7777778 -0.5555556), wk = 0.0027435 + k( 181) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 + k( 182) = ( -0.1111111 0.1111111 0.3333333), wk = 0.0027435 + k( 183) = ( -0.2222222 0.2222222 0.2222222), wk = 0.0027435 + k( 184) = ( -0.3333333 0.3333333 0.1111111), wk = 0.0027435 + k( 185) = ( -0.4444444 0.4444444 0.0000000), wk = 0.0027435 + k( 186) = ( -0.5555556 0.5555556 -0.1111111), wk = 0.0027435 + k( 187) = ( -0.6666667 0.6666667 -0.2222222), wk = 0.0027435 + k( 188) = ( -0.7777778 0.7777778 -0.3333333), wk = 0.0027435 + k( 189) = ( -0.8888889 0.8888889 -0.4444445), wk = 0.0027435 + k( 190) = ( 0.1111111 0.1111111 0.5555556), wk = 0.0027435 + k( 191) = ( -0.0000000 0.2222222 0.4444444), wk = 0.0027435 + k( 192) = ( -0.1111111 0.3333333 0.3333333), wk = 0.0027435 + k( 193) = ( -0.2222222 0.4444444 0.2222222), wk = 0.0027435 + k( 194) = ( -0.3333333 0.5555556 0.1111111), wk = 0.0027435 + k( 195) = ( -0.4444444 0.6666667 -0.0000000), wk = 0.0027435 + k( 196) = ( -0.5555556 0.7777778 -0.1111111), wk = 0.0027435 + k( 197) = ( -0.6666667 0.8888889 -0.2222222), wk = 0.0027435 + k( 198) = ( -0.7777778 1.0000000 -0.3333333), wk = 0.0027435 + k( 199) = ( 0.2222222 0.2222222 0.6666667), wk = 0.0027435 + k( 200) = ( 0.1111111 0.3333333 0.5555556), wk = 0.0027435 + k( 201) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 + k( 202) = ( -0.1111111 0.5555556 0.3333333), wk = 0.0027435 + k( 203) = ( -0.2222222 0.6666667 0.2222222), wk = 0.0027435 + k( 204) = ( -0.3333333 0.7777778 0.1111111), wk = 0.0027435 + k( 205) = ( -0.4444444 0.8888889 -0.0000000), wk = 0.0027435 + k( 206) = ( -0.5555556 1.0000000 -0.1111111), wk = 0.0027435 + k( 207) = ( -0.6666667 1.1111111 -0.2222222), wk = 0.0027435 + k( 208) = ( 0.3333333 0.3333333 0.7777778), wk = 0.0027435 + k( 209) = ( 0.2222222 0.4444444 0.6666667), wk = 0.0027435 + k( 210) = ( 0.1111111 0.5555556 0.5555556), wk = 0.0027435 + k( 211) = ( 0.0000000 0.6666667 0.4444444), wk = 0.0027435 + k( 212) = ( -0.1111111 0.7777778 0.3333333), wk = 0.0027435 + k( 213) = ( -0.2222222 0.8888889 0.2222222), wk = 0.0027435 + k( 214) = ( -0.3333333 1.0000000 0.1111111), wk = 0.0027435 + k( 215) = ( -0.4444444 1.1111111 0.0000000), wk = 0.0027435 + k( 216) = ( -0.5555556 1.2222222 -0.1111111), wk = 0.0027435 + k( 217) = ( 0.4444444 0.4444444 0.8888889), wk = 0.0027435 + k( 218) = ( 0.3333333 0.5555556 0.7777778), wk = 0.0027435 + k( 219) = ( 0.2222222 0.6666667 0.6666667), wk = 0.0027435 + k( 220) = ( 0.1111111 0.7777778 0.5555556), wk = 0.0027435 + k( 221) = ( 0.0000000 0.8888889 0.4444445), wk = 0.0027435 + k( 222) = ( -0.1111111 1.0000000 0.3333333), wk = 0.0027435 + k( 223) = ( -0.2222222 1.1111111 0.2222222), wk = 0.0027435 + k( 224) = ( -0.3333333 1.2222222 0.1111111), wk = 0.0027435 + k( 225) = ( -0.4444444 1.3333333 0.0000000), wk = 0.0027435 + k( 226) = ( 0.5555556 0.5555556 1.0000000), wk = 0.0027435 + k( 227) = ( 0.4444444 0.6666667 0.8888889), wk = 0.0027435 + k( 228) = ( 0.3333333 0.7777778 0.7777778), wk = 0.0027435 + k( 229) = ( 0.2222222 0.8888889 0.6666667), wk = 0.0027435 + k( 230) = ( 0.1111111 1.0000000 0.5555556), wk = 0.0027435 + k( 231) = ( 0.0000000 1.1111111 0.4444444), wk = 0.0027435 + k( 232) = ( -0.1111111 1.2222222 0.3333333), wk = 0.0027435 + k( 233) = ( -0.2222222 1.3333333 0.2222222), wk = 0.0027435 + k( 234) = ( -0.3333333 1.4444444 0.1111111), wk = 0.0027435 + k( 235) = ( 0.6666667 0.6666667 1.1111111), wk = 0.0027435 + k( 236) = ( 0.5555556 0.7777778 1.0000000), wk = 0.0027435 + k( 237) = ( 0.4444444 0.8888889 0.8888889), wk = 0.0027435 + k( 238) = ( 0.3333333 1.0000000 0.7777778), wk = 0.0027435 + k( 239) = ( 0.2222222 1.1111111 0.6666667), wk = 0.0027435 + k( 240) = ( 0.1111111 1.2222222 0.5555556), wk = 0.0027435 + k( 241) = ( 0.0000000 1.3333333 0.4444444), wk = 0.0027435 + k( 242) = ( -0.1111111 1.4444444 0.3333333), wk = 0.0027435 + k( 243) = ( -0.2222222 1.5555556 0.2222222), wk = 0.0027435 + k( 244) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0027435 + k( 245) = ( -0.4444444 -0.2222222 0.2222222), wk = 0.0027435 + k( 246) = ( -0.5555556 -0.1111111 0.1111111), wk = 0.0027435 + k( 247) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0027435 + k( 248) = ( -0.7777778 0.1111111 -0.1111111), wk = 0.0027435 + k( 249) = ( -0.8888889 0.2222222 -0.2222222), wk = 0.0027435 + k( 250) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0027435 + k( 251) = ( -1.1111111 0.4444444 -0.4444444), wk = 0.0027435 + k( 252) = ( -1.2222222 0.5555556 -0.5555556), wk = 0.0027435 + k( 253) = ( -0.2222222 -0.2222222 0.4444444), wk = 0.0027435 + k( 254) = ( -0.3333333 -0.1111111 0.3333333), wk = 0.0027435 + k( 255) = ( -0.4444444 0.0000000 0.2222222), wk = 0.0027435 + k( 256) = ( -0.5555556 0.1111111 0.1111111), wk = 0.0027435 + k( 257) = ( -0.6666667 0.2222222 0.0000000), wk = 0.0027435 + k( 258) = ( -0.7777778 0.3333333 -0.1111111), wk = 0.0027435 + k( 259) = ( -0.8888889 0.4444445 -0.2222222), wk = 0.0027435 + k( 260) = ( -1.0000000 0.5555556 -0.3333333), wk = 0.0027435 + k( 261) = ( -1.1111111 0.6666667 -0.4444445), wk = 0.0027435 + k( 262) = ( -0.1111111 -0.1111111 0.5555556), wk = 0.0027435 + k( 263) = ( -0.2222222 0.0000000 0.4444444), wk = 0.0027435 + k( 264) = ( -0.3333333 0.1111111 0.3333333), wk = 0.0027435 + k( 265) = ( -0.4444444 0.2222222 0.2222222), wk = 0.0027435 + k( 266) = ( -0.5555556 0.3333333 0.1111111), wk = 0.0027435 + k( 267) = ( -0.6666667 0.4444444 -0.0000000), wk = 0.0027435 + k( 268) = ( -0.7777778 0.5555556 -0.1111111), wk = 0.0027435 + k( 269) = ( -0.8888889 0.6666667 -0.2222222), wk = 0.0027435 + k( 270) = ( -1.0000000 0.7777778 -0.3333333), wk = 0.0027435 + k( 271) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0027435 + k( 272) = ( -0.1111111 0.1111111 0.5555556), wk = 0.0027435 + k( 273) = ( -0.2222222 0.2222222 0.4444444), wk = 0.0027435 + k( 274) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0027435 + k( 275) = ( -0.4444444 0.4444444 0.2222222), wk = 0.0027435 + k( 276) = ( -0.5555556 0.5555556 0.1111111), wk = 0.0027435 + k( 277) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0027435 + k( 278) = ( -0.7777778 0.7777778 -0.1111111), wk = 0.0027435 + k( 279) = ( -0.8888889 0.8888889 -0.2222222), wk = 0.0027435 + k( 280) = ( 0.1111111 0.1111111 0.7777778), wk = 0.0027435 + k( 281) = ( 0.0000000 0.2222222 0.6666667), wk = 0.0027435 + k( 282) = ( -0.1111111 0.3333333 0.5555555), wk = 0.0027435 + k( 283) = ( -0.2222222 0.4444444 0.4444444), wk = 0.0027435 + k( 284) = ( -0.3333333 0.5555556 0.3333333), wk = 0.0027435 + k( 285) = ( -0.4444444 0.6666667 0.2222222), wk = 0.0027435 + k( 286) = ( -0.5555556 0.7777778 0.1111111), wk = 0.0027435 + k( 287) = ( -0.6666667 0.8888889 -0.0000000), wk = 0.0027435 + k( 288) = ( -0.7777778 1.0000000 -0.1111111), wk = 0.0027435 + k( 289) = ( 0.2222222 0.2222222 0.8888889), wk = 0.0027435 + k( 290) = ( 0.1111111 0.3333333 0.7777778), wk = 0.0027435 + k( 291) = ( 0.0000000 0.4444444 0.6666667), wk = 0.0027435 + k( 292) = ( -0.1111111 0.5555556 0.5555556), wk = 0.0027435 + k( 293) = ( -0.2222222 0.6666667 0.4444444), wk = 0.0027435 + k( 294) = ( -0.3333333 0.7777778 0.3333333), wk = 0.0027435 + k( 295) = ( -0.4444444 0.8888889 0.2222222), wk = 0.0027435 + k( 296) = ( -0.5555556 1.0000000 0.1111111), wk = 0.0027435 + k( 297) = ( -0.6666667 1.1111111 -0.0000000), wk = 0.0027435 + k( 298) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0027435 + k( 299) = ( 0.2222222 0.4444445 0.8888889), wk = 0.0027435 + k( 300) = ( 0.1111111 0.5555556 0.7777778), wk = 0.0027435 + k( 301) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0027435 + k( 302) = ( -0.1111111 0.7777778 0.5555556), wk = 0.0027435 + k( 303) = ( -0.2222222 0.8888889 0.4444444), wk = 0.0027435 + k( 304) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0027435 + k( 305) = ( -0.4444444 1.1111111 0.2222222), wk = 0.0027435 + k( 306) = ( -0.5555556 1.2222222 0.1111111), wk = 0.0027435 + k( 307) = ( 0.4444444 0.4444444 1.1111111), wk = 0.0027435 + k( 308) = ( 0.3333333 0.5555556 1.0000000), wk = 0.0027435 + k( 309) = ( 0.2222222 0.6666667 0.8888889), wk = 0.0027435 + k( 310) = ( 0.1111111 0.7777778 0.7777778), wk = 0.0027435 + k( 311) = ( 0.0000000 0.8888889 0.6666667), wk = 0.0027435 + k( 312) = ( -0.1111111 1.0000000 0.5555556), wk = 0.0027435 + k( 313) = ( -0.2222222 1.1111111 0.4444444), wk = 0.0027435 + k( 314) = ( -0.3333333 1.2222222 0.3333333), wk = 0.0027435 + k( 315) = ( -0.4444444 1.3333333 0.2222222), wk = 0.0027435 + k( 316) = ( 0.5555556 0.5555556 1.2222222), wk = 0.0027435 + k( 317) = ( 0.4444445 0.6666667 1.1111111), wk = 0.0027435 + k( 318) = ( 0.3333333 0.7777778 1.0000000), wk = 0.0027435 + k( 319) = ( 0.2222222 0.8888889 0.8888889), wk = 0.0027435 + k( 320) = ( 0.1111111 1.0000000 0.7777778), wk = 0.0027435 + k( 321) = ( 0.0000000 1.1111111 0.6666667), wk = 0.0027435 + k( 322) = ( -0.1111111 1.2222222 0.5555555), wk = 0.0027435 + k( 323) = ( -0.2222222 1.3333333 0.4444444), wk = 0.0027435 + k( 324) = ( -0.3333333 1.4444445 0.3333333), wk = 0.0027435 + k( 325) = ( -0.4444444 -0.4444444 0.4444444), wk = 0.0027435 + k( 326) = ( -0.5555556 -0.3333333 0.3333333), wk = 0.0027435 + k( 327) = ( -0.6666667 -0.2222222 0.2222222), wk = 0.0027435 + k( 328) = ( -0.7777778 -0.1111111 0.1111111), wk = 0.0027435 + k( 329) = ( -0.8888889 0.0000000 0.0000000), wk = 0.0027435 + k( 330) = ( -1.0000000 0.1111111 -0.1111111), wk = 0.0027435 + k( 331) = ( -1.1111111 0.2222222 -0.2222222), wk = 0.0027435 + k( 332) = ( -1.2222222 0.3333333 -0.3333333), wk = 0.0027435 + k( 333) = ( -1.3333333 0.4444445 -0.4444445), wk = 0.0027435 + k( 334) = ( -0.3333333 -0.3333333 0.5555556), wk = 0.0027435 + k( 335) = ( -0.4444444 -0.2222222 0.4444444), wk = 0.0027435 + k( 336) = ( -0.5555556 -0.1111111 0.3333333), wk = 0.0027435 + k( 337) = ( -0.6666667 0.0000000 0.2222222), wk = 0.0027435 + k( 338) = ( -0.7777778 0.1111111 0.1111111), wk = 0.0027435 + k( 339) = ( -0.8888889 0.2222222 -0.0000000), wk = 0.0027435 + k( 340) = ( -1.0000000 0.3333333 -0.1111111), wk = 0.0027435 + k( 341) = ( -1.1111111 0.4444444 -0.2222222), wk = 0.0027435 + k( 342) = ( -1.2222222 0.5555556 -0.3333333), wk = 0.0027435 + k( 343) = ( -0.2222222 -0.2222222 0.6666667), wk = 0.0027435 + k( 344) = ( -0.3333333 -0.1111111 0.5555556), wk = 0.0027435 + k( 345) = ( -0.4444444 0.0000000 0.4444444), wk = 0.0027435 + k( 346) = ( -0.5555556 0.1111111 0.3333333), wk = 0.0027435 + k( 347) = ( -0.6666667 0.2222222 0.2222222), wk = 0.0027435 + k( 348) = ( -0.7777778 0.3333333 0.1111111), wk = 0.0027435 + k( 349) = ( -0.8888889 0.4444444 -0.0000000), wk = 0.0027435 + k( 350) = ( -1.0000000 0.5555556 -0.1111111), wk = 0.0027435 + k( 351) = ( -1.1111111 0.6666667 -0.2222222), wk = 0.0027435 + k( 352) = ( -0.1111111 -0.1111111 0.7777778), wk = 0.0027435 + k( 353) = ( -0.2222222 -0.0000000 0.6666667), wk = 0.0027435 + k( 354) = ( -0.3333333 0.1111111 0.5555555), wk = 0.0027435 + k( 355) = ( -0.4444444 0.2222222 0.4444444), wk = 0.0027435 + k( 356) = ( -0.5555556 0.3333333 0.3333333), wk = 0.0027435 + k( 357) = ( -0.6666667 0.4444444 0.2222222), wk = 0.0027435 + k( 358) = ( -0.7777778 0.5555556 0.1111111), wk = 0.0027435 + k( 359) = ( -0.8888889 0.6666667 -0.0000000), wk = 0.0027435 + k( 360) = ( -1.0000000 0.7777778 -0.1111111), wk = 0.0027435 + k( 361) = ( 0.0000000 0.0000000 0.8888889), wk = 0.0027435 + k( 362) = ( -0.1111111 0.1111111 0.7777778), wk = 0.0027435 + k( 363) = ( -0.2222222 0.2222222 0.6666667), wk = 0.0027435 + k( 364) = ( -0.3333333 0.3333333 0.5555556), wk = 0.0027435 + k( 365) = ( -0.4444444 0.4444444 0.4444444), wk = 0.0027435 + k( 366) = ( -0.5555556 0.5555556 0.3333333), wk = 0.0027435 + k( 367) = ( -0.6666667 0.6666667 0.2222222), wk = 0.0027435 + k( 368) = ( -0.7777778 0.7777778 0.1111111), wk = 0.0027435 + k( 369) = ( -0.8888889 0.8888889 -0.0000000), wk = 0.0027435 + k( 370) = ( 0.1111111 0.1111111 1.0000000), wk = 0.0027435 + k( 371) = ( 0.0000000 0.2222222 0.8888889), wk = 0.0027435 + k( 372) = ( -0.1111111 0.3333333 0.7777778), wk = 0.0027435 + k( 373) = ( -0.2222222 0.4444444 0.6666667), wk = 0.0027435 + k( 374) = ( -0.3333333 0.5555556 0.5555556), wk = 0.0027435 + k( 375) = ( -0.4444444 0.6666667 0.4444444), wk = 0.0027435 + k( 376) = ( -0.5555556 0.7777778 0.3333333), wk = 0.0027435 + k( 377) = ( -0.6666667 0.8888889 0.2222222), wk = 0.0027435 + k( 378) = ( -0.7777778 1.0000000 0.1111111), wk = 0.0027435 + k( 379) = ( 0.2222222 0.2222222 1.1111111), wk = 0.0027435 + k( 380) = ( 0.1111111 0.3333333 1.0000000), wk = 0.0027435 + k( 381) = ( 0.0000000 0.4444444 0.8888889), wk = 0.0027435 + k( 382) = ( -0.1111111 0.5555556 0.7777778), wk = 0.0027435 + k( 383) = ( -0.2222222 0.6666667 0.6666667), wk = 0.0027435 + k( 384) = ( -0.3333333 0.7777778 0.5555556), wk = 0.0027435 + k( 385) = ( -0.4444444 0.8888889 0.4444444), wk = 0.0027435 + k( 386) = ( -0.5555556 1.0000000 0.3333333), wk = 0.0027435 + k( 387) = ( -0.6666667 1.1111111 0.2222222), wk = 0.0027435 + k( 388) = ( 0.3333333 0.3333333 1.2222222), wk = 0.0027435 + k( 389) = ( 0.2222222 0.4444444 1.1111111), wk = 0.0027435 + k( 390) = ( 0.1111111 0.5555556 1.0000000), wk = 0.0027435 + k( 391) = ( 0.0000000 0.6666667 0.8888889), wk = 0.0027435 + k( 392) = ( -0.1111111 0.7777778 0.7777778), wk = 0.0027435 + k( 393) = ( -0.2222222 0.8888889 0.6666667), wk = 0.0027435 + k( 394) = ( -0.3333333 1.0000000 0.5555555), wk = 0.0027435 + k( 395) = ( -0.4444444 1.1111111 0.4444444), wk = 0.0027435 + k( 396) = ( -0.5555556 1.2222222 0.3333333), wk = 0.0027435 + k( 397) = ( 0.4444445 0.4444445 1.3333333), wk = 0.0027435 + k( 398) = ( 0.3333333 0.5555556 1.2222222), wk = 0.0027435 + k( 399) = ( 0.2222222 0.6666667 1.1111111), wk = 0.0027435 + k( 400) = ( 0.1111111 0.7777778 1.0000000), wk = 0.0027435 + k( 401) = ( 0.0000000 0.8888889 0.8888889), wk = 0.0027435 + k( 402) = ( -0.1111111 1.0000000 0.7777778), wk = 0.0027435 + k( 403) = ( -0.2222222 1.1111111 0.6666667), wk = 0.0027435 + k( 404) = ( -0.3333333 1.2222222 0.5555556), wk = 0.0027435 + k( 405) = ( -0.4444444 1.3333333 0.4444444), wk = 0.0027435 + k( 406) = ( -0.5555556 -0.5555556 0.5555556), wk = 0.0027435 + k( 407) = ( -0.6666667 -0.4444444 0.4444444), wk = 0.0027435 + k( 408) = ( -0.7777778 -0.3333333 0.3333333), wk = 0.0027435 + k( 409) = ( -0.8888889 -0.2222222 0.2222222), wk = 0.0027435 + k( 410) = ( -1.0000000 -0.1111111 0.1111111), wk = 0.0027435 + k( 411) = ( -1.1111111 0.0000000 0.0000000), wk = 0.0027435 + k( 412) = ( -1.2222222 0.1111111 -0.1111111), wk = 0.0027435 + k( 413) = ( -1.3333333 0.2222222 -0.2222222), wk = 0.0027435 + k( 414) = ( -1.4444444 0.3333333 -0.3333333), wk = 0.0027435 + k( 415) = ( -0.4444444 -0.4444444 0.6666667), wk = 0.0027435 + k( 416) = ( -0.5555556 -0.3333333 0.5555556), wk = 0.0027435 + k( 417) = ( -0.6666667 -0.2222222 0.4444444), wk = 0.0027435 + k( 418) = ( -0.7777778 -0.1111111 0.3333333), wk = 0.0027435 + k( 419) = ( -0.8888889 -0.0000000 0.2222222), wk = 0.0027435 + k( 420) = ( -1.0000000 0.1111111 0.1111111), wk = 0.0027435 + k( 421) = ( -1.1111111 0.2222222 -0.0000000), wk = 0.0027435 + k( 422) = ( -1.2222222 0.3333333 -0.1111111), wk = 0.0027435 + k( 423) = ( -1.3333333 0.4444444 -0.2222222), wk = 0.0027435 + k( 424) = ( -0.3333333 -0.3333333 0.7777778), wk = 0.0027435 + k( 425) = ( -0.4444444 -0.2222222 0.6666667), wk = 0.0027435 + k( 426) = ( -0.5555556 -0.1111111 0.5555556), wk = 0.0027435 + k( 427) = ( -0.6666667 -0.0000000 0.4444444), wk = 0.0027435 + k( 428) = ( -0.7777778 0.1111111 0.3333333), wk = 0.0027435 + k( 429) = ( -0.8888889 0.2222222 0.2222222), wk = 0.0027435 + k( 430) = ( -1.0000000 0.3333333 0.1111111), wk = 0.0027435 + k( 431) = ( -1.1111111 0.4444444 0.0000000), wk = 0.0027435 + k( 432) = ( -1.2222222 0.5555556 -0.1111111), wk = 0.0027435 + k( 433) = ( -0.2222222 -0.2222222 0.8888889), wk = 0.0027435 + k( 434) = ( -0.3333333 -0.1111111 0.7777778), wk = 0.0027435 + k( 435) = ( -0.4444444 -0.0000000 0.6666667), wk = 0.0027435 + k( 436) = ( -0.5555556 0.1111111 0.5555556), wk = 0.0027435 + k( 437) = ( -0.6666667 0.2222222 0.4444444), wk = 0.0027435 + k( 438) = ( -0.7777778 0.3333333 0.3333333), wk = 0.0027435 + k( 439) = ( -0.8888889 0.4444444 0.2222222), wk = 0.0027435 + k( 440) = ( -1.0000000 0.5555556 0.1111111), wk = 0.0027435 + k( 441) = ( -1.1111111 0.6666667 -0.0000000), wk = 0.0027435 + k( 442) = ( -0.1111111 -0.1111111 1.0000000), wk = 0.0027435 + k( 443) = ( -0.2222222 -0.0000000 0.8888889), wk = 0.0027435 + k( 444) = ( -0.3333333 0.1111111 0.7777778), wk = 0.0027435 + k( 445) = ( -0.4444444 0.2222222 0.6666667), wk = 0.0027435 + k( 446) = ( -0.5555556 0.3333333 0.5555556), wk = 0.0027435 + k( 447) = ( -0.6666667 0.4444444 0.4444444), wk = 0.0027435 + k( 448) = ( -0.7777778 0.5555556 0.3333333), wk = 0.0027435 + k( 449) = ( -0.8888889 0.6666667 0.2222222), wk = 0.0027435 + k( 450) = ( -1.0000000 0.7777778 0.1111111), wk = 0.0027435 + k( 451) = ( 0.0000000 0.0000000 1.1111111), wk = 0.0027435 + k( 452) = ( -0.1111111 0.1111111 1.0000000), wk = 0.0027435 + k( 453) = ( -0.2222222 0.2222222 0.8888889), wk = 0.0027435 + k( 454) = ( -0.3333333 0.3333333 0.7777778), wk = 0.0027435 + k( 455) = ( -0.4444444 0.4444444 0.6666667), wk = 0.0027435 + k( 456) = ( -0.5555556 0.5555556 0.5555556), wk = 0.0027435 + k( 457) = ( -0.6666667 0.6666667 0.4444444), wk = 0.0027435 + k( 458) = ( -0.7777778 0.7777778 0.3333333), wk = 0.0027435 + k( 459) = ( -0.8888889 0.8888889 0.2222222), wk = 0.0027435 + k( 460) = ( 0.1111111 0.1111111 1.2222222), wk = 0.0027435 + k( 461) = ( 0.0000000 0.2222222 1.1111111), wk = 0.0027435 + k( 462) = ( -0.1111111 0.3333333 1.0000000), wk = 0.0027435 + k( 463) = ( -0.2222222 0.4444444 0.8888889), wk = 0.0027435 + k( 464) = ( -0.3333333 0.5555556 0.7777778), wk = 0.0027435 + k( 465) = ( -0.4444444 0.6666667 0.6666667), wk = 0.0027435 + k( 466) = ( -0.5555556 0.7777778 0.5555556), wk = 0.0027435 + k( 467) = ( -0.6666667 0.8888889 0.4444444), wk = 0.0027435 + k( 468) = ( -0.7777778 1.0000000 0.3333333), wk = 0.0027435 + k( 469) = ( 0.2222222 0.2222222 1.3333333), wk = 0.0027435 + k( 470) = ( 0.1111111 0.3333333 1.2222222), wk = 0.0027435 + k( 471) = ( 0.0000000 0.4444444 1.1111111), wk = 0.0027435 + k( 472) = ( -0.1111111 0.5555556 1.0000000), wk = 0.0027435 + k( 473) = ( -0.2222222 0.6666667 0.8888889), wk = 0.0027435 + k( 474) = ( -0.3333333 0.7777778 0.7777778), wk = 0.0027435 + k( 475) = ( -0.4444444 0.8888889 0.6666667), wk = 0.0027435 + k( 476) = ( -0.5555556 1.0000000 0.5555556), wk = 0.0027435 + k( 477) = ( -0.6666667 1.1111111 0.4444444), wk = 0.0027435 + k( 478) = ( 0.3333333 0.3333333 1.4444444), wk = 0.0027435 + k( 479) = ( 0.2222222 0.4444444 1.3333333), wk = 0.0027435 + k( 480) = ( 0.1111111 0.5555556 1.2222222), wk = 0.0027435 + k( 481) = ( 0.0000000 0.6666667 1.1111111), wk = 0.0027435 + k( 482) = ( -0.1111111 0.7777778 1.0000000), wk = 0.0027435 + k( 483) = ( -0.2222222 0.8888889 0.8888889), wk = 0.0027435 + k( 484) = ( -0.3333333 1.0000000 0.7777778), wk = 0.0027435 + k( 485) = ( -0.4444444 1.1111111 0.6666667), wk = 0.0027435 + k( 486) = ( -0.5555556 1.2222222 0.5555556), wk = 0.0027435 + k( 487) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0027435 + k( 488) = ( -0.7777778 -0.5555556 0.5555556), wk = 0.0027435 + k( 489) = ( -0.8888889 -0.4444444 0.4444444), wk = 0.0027435 + k( 490) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0027435 + k( 491) = ( -1.1111111 -0.2222222 0.2222222), wk = 0.0027435 + k( 492) = ( -1.2222222 -0.1111111 0.1111111), wk = 0.0027435 + k( 493) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0027435 + k( 494) = ( -1.4444444 0.1111111 -0.1111111), wk = 0.0027435 + k( 495) = ( -1.5555556 0.2222222 -0.2222222), wk = 0.0027435 + k( 496) = ( -0.5555556 -0.5555556 0.7777778), wk = 0.0027435 + k( 497) = ( -0.6666667 -0.4444445 0.6666667), wk = 0.0027435 + k( 498) = ( -0.7777778 -0.3333333 0.5555556), wk = 0.0027435 + k( 499) = ( -0.8888889 -0.2222222 0.4444444), wk = 0.0027435 + k( 500) = ( -1.0000000 -0.1111111 0.3333333), wk = 0.0027435 + k( 501) = ( -1.1111111 -0.0000000 0.2222222), wk = 0.0027435 + k( 502) = ( -1.2222222 0.1111111 0.1111111), wk = 0.0027435 + k( 503) = ( -1.3333333 0.2222222 0.0000000), wk = 0.0027435 + k( 504) = ( -1.4444445 0.3333333 -0.1111111), wk = 0.0027435 + k( 505) = ( -0.4444444 -0.4444444 0.8888889), wk = 0.0027435 + k( 506) = ( -0.5555556 -0.3333333 0.7777778), wk = 0.0027435 + k( 507) = ( -0.6666667 -0.2222222 0.6666667), wk = 0.0027435 + k( 508) = ( -0.7777778 -0.1111111 0.5555556), wk = 0.0027435 + k( 509) = ( -0.8888889 -0.0000000 0.4444445), wk = 0.0027435 + k( 510) = ( -1.0000000 0.1111111 0.3333333), wk = 0.0027435 + k( 511) = ( -1.1111111 0.2222222 0.2222222), wk = 0.0027435 + k( 512) = ( -1.2222222 0.3333333 0.1111111), wk = 0.0027435 + k( 513) = ( -1.3333333 0.4444444 0.0000000), wk = 0.0027435 + k( 514) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0027435 + k( 515) = ( -0.4444445 -0.2222222 0.8888889), wk = 0.0027435 + k( 516) = ( -0.5555556 -0.1111111 0.7777778), wk = 0.0027435 + k( 517) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0027435 + k( 518) = ( -0.7777778 0.1111111 0.5555556), wk = 0.0027435 + k( 519) = ( -0.8888889 0.2222222 0.4444444), wk = 0.0027435 + k( 520) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0027435 + k( 521) = ( -1.1111111 0.4444444 0.2222222), wk = 0.0027435 + k( 522) = ( -1.2222222 0.5555556 0.1111111), wk = 0.0027435 + k( 523) = ( -0.2222222 -0.2222222 1.1111111), wk = 0.0027435 + k( 524) = ( -0.3333333 -0.1111111 1.0000000), wk = 0.0027435 + k( 525) = ( -0.4444444 -0.0000000 0.8888889), wk = 0.0027435 + k( 526) = ( -0.5555556 0.1111111 0.7777778), wk = 0.0027435 + k( 527) = ( -0.6666667 0.2222222 0.6666667), wk = 0.0027435 + k( 528) = ( -0.7777778 0.3333333 0.5555556), wk = 0.0027435 + k( 529) = ( -0.8888889 0.4444444 0.4444444), wk = 0.0027435 + k( 530) = ( -1.0000000 0.5555556 0.3333333), wk = 0.0027435 + k( 531) = ( -1.1111111 0.6666667 0.2222222), wk = 0.0027435 + k( 532) = ( -0.1111111 -0.1111111 1.2222222), wk = 0.0027435 + k( 533) = ( -0.2222222 -0.0000000 1.1111111), wk = 0.0027435 + k( 534) = ( -0.3333333 0.1111111 1.0000000), wk = 0.0027435 + k( 535) = ( -0.4444444 0.2222222 0.8888889), wk = 0.0027435 + k( 536) = ( -0.5555556 0.3333333 0.7777778), wk = 0.0027435 + k( 537) = ( -0.6666667 0.4444444 0.6666667), wk = 0.0027435 + k( 538) = ( -0.7777778 0.5555556 0.5555556), wk = 0.0027435 + k( 539) = ( -0.8888889 0.6666667 0.4444444), wk = 0.0027435 + k( 540) = ( -1.0000000 0.7777778 0.3333333), wk = 0.0027435 + k( 541) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0027435 + k( 542) = ( -0.1111111 0.1111111 1.2222222), wk = 0.0027435 + k( 543) = ( -0.2222222 0.2222222 1.1111111), wk = 0.0027435 + k( 544) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0027435 + k( 545) = ( -0.4444444 0.4444444 0.8888889), wk = 0.0027435 + k( 546) = ( -0.5555556 0.5555556 0.7777778), wk = 0.0027435 + k( 547) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0027435 + k( 548) = ( -0.7777778 0.7777778 0.5555556), wk = 0.0027435 + k( 549) = ( -0.8888889 0.8888889 0.4444444), wk = 0.0027435 + k( 550) = ( 0.1111111 0.1111111 1.4444444), wk = 0.0027435 + k( 551) = ( -0.0000000 0.2222222 1.3333333), wk = 0.0027435 + k( 552) = ( -0.1111111 0.3333333 1.2222222), wk = 0.0027435 + k( 553) = ( -0.2222222 0.4444444 1.1111111), wk = 0.0027435 + k( 554) = ( -0.3333333 0.5555556 1.0000000), wk = 0.0027435 + k( 555) = ( -0.4444444 0.6666667 0.8888889), wk = 0.0027435 + k( 556) = ( -0.5555556 0.7777778 0.7777778), wk = 0.0027435 + k( 557) = ( -0.6666667 0.8888889 0.6666667), wk = 0.0027435 + k( 558) = ( -0.7777778 1.0000000 0.5555556), wk = 0.0027435 + k( 559) = ( 0.2222222 0.2222222 1.5555556), wk = 0.0027435 + k( 560) = ( 0.1111111 0.3333333 1.4444445), wk = 0.0027435 + k( 561) = ( 0.0000000 0.4444444 1.3333333), wk = 0.0027435 + k( 562) = ( -0.1111111 0.5555556 1.2222222), wk = 0.0027435 + k( 563) = ( -0.2222222 0.6666667 1.1111111), wk = 0.0027435 + k( 564) = ( -0.3333333 0.7777778 1.0000000), wk = 0.0027435 + k( 565) = ( -0.4444444 0.8888889 0.8888889), wk = 0.0027435 + k( 566) = ( -0.5555556 1.0000000 0.7777778), wk = 0.0027435 + k( 567) = ( -0.6666667 1.1111111 0.6666667), wk = 0.0027435 + k( 568) = ( -0.7777778 -0.7777778 0.7777778), wk = 0.0027435 + k( 569) = ( -0.8888889 -0.6666667 0.6666667), wk = 0.0027435 + k( 570) = ( -1.0000000 -0.5555556 0.5555556), wk = 0.0027435 + k( 571) = ( -1.1111111 -0.4444444 0.4444444), wk = 0.0027435 + k( 572) = ( -1.2222222 -0.3333333 0.3333333), wk = 0.0027435 + k( 573) = ( -1.3333333 -0.2222222 0.2222222), wk = 0.0027435 + k( 574) = ( -1.4444444 -0.1111111 0.1111111), wk = 0.0027435 + k( 575) = ( -1.5555556 0.0000000 0.0000000), wk = 0.0027435 + k( 576) = ( -1.6666667 0.1111111 -0.1111111), wk = 0.0027435 + k( 577) = ( -0.6666667 -0.6666667 0.8888889), wk = 0.0027435 + k( 578) = ( -0.7777778 -0.5555556 0.7777778), wk = 0.0027435 + k( 579) = ( -0.8888889 -0.4444444 0.6666667), wk = 0.0027435 + k( 580) = ( -1.0000000 -0.3333333 0.5555556), wk = 0.0027435 + k( 581) = ( -1.1111111 -0.2222222 0.4444444), wk = 0.0027435 + k( 582) = ( -1.2222222 -0.1111111 0.3333333), wk = 0.0027435 + k( 583) = ( -1.3333333 0.0000000 0.2222222), wk = 0.0027435 + k( 584) = ( -1.4444444 0.1111111 0.1111111), wk = 0.0027435 + k( 585) = ( -1.5555556 0.2222222 -0.0000000), wk = 0.0027435 + k( 586) = ( -0.5555556 -0.5555556 1.0000000), wk = 0.0027435 + k( 587) = ( -0.6666667 -0.4444444 0.8888889), wk = 0.0027435 + k( 588) = ( -0.7777778 -0.3333333 0.7777778), wk = 0.0027435 + k( 589) = ( -0.8888889 -0.2222222 0.6666667), wk = 0.0027435 + k( 590) = ( -1.0000000 -0.1111111 0.5555556), wk = 0.0027435 + k( 591) = ( -1.1111111 0.0000000 0.4444444), wk = 0.0027435 + k( 592) = ( -1.2222222 0.1111111 0.3333333), wk = 0.0027435 + k( 593) = ( -1.3333333 0.2222222 0.2222222), wk = 0.0027435 + k( 594) = ( -1.4444444 0.3333333 0.1111111), wk = 0.0027435 + k( 595) = ( -0.4444444 -0.4444444 1.1111111), wk = 0.0027435 + k( 596) = ( -0.5555556 -0.3333333 1.0000000), wk = 0.0027435 + k( 597) = ( -0.6666667 -0.2222222 0.8888889), wk = 0.0027435 + k( 598) = ( -0.7777778 -0.1111111 0.7777778), wk = 0.0027435 + k( 599) = ( -0.8888889 -0.0000000 0.6666667), wk = 0.0027435 + k( 600) = ( -1.0000000 0.1111111 0.5555556), wk = 0.0027435 + k( 601) = ( -1.1111111 0.2222222 0.4444444), wk = 0.0027435 + k( 602) = ( -1.2222222 0.3333333 0.3333333), wk = 0.0027435 + k( 603) = ( -1.3333333 0.4444444 0.2222222), wk = 0.0027435 + k( 604) = ( -0.3333333 -0.3333333 1.2222222), wk = 0.0027435 + k( 605) = ( -0.4444444 -0.2222222 1.1111111), wk = 0.0027435 + k( 606) = ( -0.5555556 -0.1111111 1.0000000), wk = 0.0027435 + k( 607) = ( -0.6666667 -0.0000000 0.8888889), wk = 0.0027435 + k( 608) = ( -0.7777778 0.1111111 0.7777778), wk = 0.0027435 + k( 609) = ( -0.8888889 0.2222222 0.6666667), wk = 0.0027435 + k( 610) = ( -1.0000000 0.3333333 0.5555555), wk = 0.0027435 + k( 611) = ( -1.1111111 0.4444444 0.4444444), wk = 0.0027435 + k( 612) = ( -1.2222222 0.5555556 0.3333333), wk = 0.0027435 + k( 613) = ( -0.2222222 -0.2222222 1.3333333), wk = 0.0027435 + k( 614) = ( -0.3333333 -0.1111111 1.2222222), wk = 0.0027435 + k( 615) = ( -0.4444444 -0.0000000 1.1111111), wk = 0.0027435 + k( 616) = ( -0.5555556 0.1111111 1.0000000), wk = 0.0027435 + k( 617) = ( -0.6666667 0.2222222 0.8888889), wk = 0.0027435 + k( 618) = ( -0.7777778 0.3333333 0.7777778), wk = 0.0027435 + k( 619) = ( -0.8888889 0.4444444 0.6666667), wk = 0.0027435 + k( 620) = ( -1.0000000 0.5555556 0.5555556), wk = 0.0027435 + k( 621) = ( -1.1111111 0.6666667 0.4444444), wk = 0.0027435 + k( 622) = ( -0.1111111 -0.1111111 1.4444444), wk = 0.0027435 + k( 623) = ( -0.2222222 0.0000000 1.3333333), wk = 0.0027435 + k( 624) = ( -0.3333333 0.1111111 1.2222222), wk = 0.0027435 + k( 625) = ( -0.4444444 0.2222222 1.1111111), wk = 0.0027435 + k( 626) = ( -0.5555556 0.3333333 1.0000000), wk = 0.0027435 + k( 627) = ( -0.6666667 0.4444444 0.8888889), wk = 0.0027435 + k( 628) = ( -0.7777778 0.5555556 0.7777778), wk = 0.0027435 + k( 629) = ( -0.8888889 0.6666667 0.6666667), wk = 0.0027435 + k( 630) = ( -1.0000000 0.7777778 0.5555556), wk = 0.0027435 + k( 631) = ( 0.0000000 0.0000000 1.5555556), wk = 0.0027435 + k( 632) = ( -0.1111111 0.1111111 1.4444444), wk = 0.0027435 + k( 633) = ( -0.2222222 0.2222222 1.3333333), wk = 0.0027435 + k( 634) = ( -0.3333333 0.3333333 1.2222222), wk = 0.0027435 + k( 635) = ( -0.4444444 0.4444444 1.1111111), wk = 0.0027435 + k( 636) = ( -0.5555556 0.5555556 1.0000000), wk = 0.0027435 + k( 637) = ( -0.6666667 0.6666667 0.8888889), wk = 0.0027435 + k( 638) = ( -0.7777778 0.7777778 0.7777778), wk = 0.0027435 + k( 639) = ( -0.8888889 0.8888889 0.6666667), wk = 0.0027435 + k( 640) = ( 0.1111111 0.1111111 1.6666667), wk = 0.0027435 + k( 641) = ( 0.0000000 0.2222222 1.5555556), wk = 0.0027435 + k( 642) = ( -0.1111111 0.3333333 1.4444445), wk = 0.0027435 + k( 643) = ( -0.2222222 0.4444444 1.3333333), wk = 0.0027435 + k( 644) = ( -0.3333333 0.5555556 1.2222222), wk = 0.0027435 + k( 645) = ( -0.4444444 0.6666667 1.1111111), wk = 0.0027435 + k( 646) = ( -0.5555556 0.7777778 1.0000000), wk = 0.0027435 + k( 647) = ( -0.6666667 0.8888889 0.8888889), wk = 0.0027435 + k( 648) = ( -0.7777778 1.0000000 0.7777778), wk = 0.0027435 + k( 649) = ( -0.8888889 -0.8888889 0.8888889), wk = 0.0027435 + k( 650) = ( -1.0000000 -0.7777778 0.7777778), wk = 0.0027435 + k( 651) = ( -1.1111111 -0.6666667 0.6666667), wk = 0.0027435 + k( 652) = ( -1.2222222 -0.5555556 0.5555556), wk = 0.0027435 + k( 653) = ( -1.3333333 -0.4444445 0.4444445), wk = 0.0027435 + k( 654) = ( -1.4444444 -0.3333333 0.3333333), wk = 0.0027435 + k( 655) = ( -1.5555556 -0.2222222 0.2222222), wk = 0.0027435 + k( 656) = ( -1.6666667 -0.1111111 0.1111111), wk = 0.0027435 + k( 657) = ( -1.7777778 0.0000000 0.0000000), wk = 0.0027435 + k( 658) = ( -0.7777778 -0.7777778 1.0000000), wk = 0.0027435 + k( 659) = ( -0.8888889 -0.6666667 0.8888889), wk = 0.0027435 + k( 660) = ( -1.0000000 -0.5555556 0.7777778), wk = 0.0027435 + k( 661) = ( -1.1111111 -0.4444445 0.6666667), wk = 0.0027435 + k( 662) = ( -1.2222222 -0.3333333 0.5555556), wk = 0.0027435 + k( 663) = ( -1.3333333 -0.2222222 0.4444444), wk = 0.0027435 + k( 664) = ( -1.4444445 -0.1111111 0.3333333), wk = 0.0027435 + k( 665) = ( -1.5555556 -0.0000000 0.2222222), wk = 0.0027435 + k( 666) = ( -1.6666667 0.1111111 0.1111111), wk = 0.0027435 + k( 667) = ( -0.6666667 -0.6666667 1.1111111), wk = 0.0027435 + k( 668) = ( -0.7777778 -0.5555556 1.0000000), wk = 0.0027435 + k( 669) = ( -0.8888889 -0.4444444 0.8888889), wk = 0.0027435 + k( 670) = ( -1.0000000 -0.3333333 0.7777778), wk = 0.0027435 + k( 671) = ( -1.1111111 -0.2222222 0.6666667), wk = 0.0027435 + k( 672) = ( -1.2222222 -0.1111111 0.5555556), wk = 0.0027435 + k( 673) = ( -1.3333333 0.0000000 0.4444444), wk = 0.0027435 + k( 674) = ( -1.4444444 0.1111111 0.3333333), wk = 0.0027435 + k( 675) = ( -1.5555556 0.2222222 0.2222222), wk = 0.0027435 + k( 676) = ( -0.5555556 -0.5555556 1.2222222), wk = 0.0027435 + k( 677) = ( -0.6666667 -0.4444445 1.1111111), wk = 0.0027435 + k( 678) = ( -0.7777778 -0.3333333 1.0000000), wk = 0.0027435 + k( 679) = ( -0.8888889 -0.2222222 0.8888889), wk = 0.0027435 + k( 680) = ( -1.0000000 -0.1111111 0.7777778), wk = 0.0027435 + k( 681) = ( -1.1111111 -0.0000000 0.6666667), wk = 0.0027435 + k( 682) = ( -1.2222222 0.1111111 0.5555555), wk = 0.0027435 + k( 683) = ( -1.3333333 0.2222222 0.4444444), wk = 0.0027435 + k( 684) = ( -1.4444445 0.3333333 0.3333333), wk = 0.0027435 + k( 685) = ( -0.4444445 -0.4444445 1.3333333), wk = 0.0027435 + k( 686) = ( -0.5555556 -0.3333333 1.2222222), wk = 0.0027435 + k( 687) = ( -0.6666667 -0.2222222 1.1111111), wk = 0.0027435 + k( 688) = ( -0.7777778 -0.1111111 1.0000000), wk = 0.0027435 + k( 689) = ( -0.8888889 -0.0000000 0.8888889), wk = 0.0027435 + k( 690) = ( -1.0000000 0.1111111 0.7777778), wk = 0.0027435 + k( 691) = ( -1.1111111 0.2222222 0.6666667), wk = 0.0027435 + k( 692) = ( -1.2222222 0.3333333 0.5555556), wk = 0.0027435 + k( 693) = ( -1.3333333 0.4444444 0.4444444), wk = 0.0027435 + k( 694) = ( -0.3333333 -0.3333333 1.4444444), wk = 0.0027435 + k( 695) = ( -0.4444444 -0.2222222 1.3333333), wk = 0.0027435 + k( 696) = ( -0.5555556 -0.1111111 1.2222222), wk = 0.0027435 + k( 697) = ( -0.6666667 -0.0000000 1.1111111), wk = 0.0027435 + k( 698) = ( -0.7777778 0.1111111 1.0000000), wk = 0.0027435 + k( 699) = ( -0.8888889 0.2222222 0.8888889), wk = 0.0027435 + k( 700) = ( -1.0000000 0.3333333 0.7777778), wk = 0.0027435 + k( 701) = ( -1.1111111 0.4444444 0.6666667), wk = 0.0027435 + k( 702) = ( -1.2222222 0.5555556 0.5555556), wk = 0.0027435 + k( 703) = ( -0.2222222 -0.2222222 1.5555556), wk = 0.0027435 + k( 704) = ( -0.3333333 -0.1111111 1.4444445), wk = 0.0027435 + k( 705) = ( -0.4444444 -0.0000000 1.3333333), wk = 0.0027435 + k( 706) = ( -0.5555556 0.1111111 1.2222222), wk = 0.0027435 + k( 707) = ( -0.6666667 0.2222222 1.1111111), wk = 0.0027435 + k( 708) = ( -0.7777778 0.3333333 1.0000000), wk = 0.0027435 + k( 709) = ( -0.8888889 0.4444444 0.8888889), wk = 0.0027435 + k( 710) = ( -1.0000000 0.5555556 0.7777778), wk = 0.0027435 + k( 711) = ( -1.1111111 0.6666667 0.6666667), wk = 0.0027435 + k( 712) = ( -0.1111111 -0.1111111 1.6666667), wk = 0.0027435 + k( 713) = ( -0.2222222 -0.0000000 1.5555556), wk = 0.0027435 + k( 714) = ( -0.3333333 0.1111111 1.4444445), wk = 0.0027435 + k( 715) = ( -0.4444444 0.2222222 1.3333333), wk = 0.0027435 + k( 716) = ( -0.5555556 0.3333333 1.2222222), wk = 0.0027435 + k( 717) = ( -0.6666667 0.4444444 1.1111111), wk = 0.0027435 + k( 718) = ( -0.7777778 0.5555556 1.0000000), wk = 0.0027435 + k( 719) = ( -0.8888889 0.6666667 0.8888889), wk = 0.0027435 + k( 720) = ( -1.0000000 0.7777778 0.7777778), wk = 0.0027435 + k( 721) = ( 0.0000000 0.0000000 1.7777778), wk = 0.0027435 + k( 722) = ( -0.1111111 0.1111111 1.6666667), wk = 0.0027435 + k( 723) = ( -0.2222222 0.2222222 1.5555556), wk = 0.0027435 + k( 724) = ( -0.3333333 0.3333333 1.4444445), wk = 0.0027435 + k( 725) = ( -0.4444444 0.4444444 1.3333333), wk = 0.0027435 + k( 726) = ( -0.5555556 0.5555556 1.2222222), wk = 0.0027435 + k( 727) = ( -0.6666667 0.6666667 1.1111111), wk = 0.0027435 + k( 728) = ( -0.7777778 0.7777778 1.0000000), wk = 0.0027435 + k( 729) = ( -0.8888889 0.8888889 0.8888889), wk = 0.0027435 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027435 + k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 + k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 + k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 + k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 + k( 6) = ( 0.0000000 0.0000000 0.5555556), wk = 0.0027435 + k( 7) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0027435 + k( 8) = ( 0.0000000 0.0000000 0.7777778), wk = 0.0027435 + k( 9) = ( 0.0000000 0.0000000 0.8888889), wk = 0.0027435 + k( 10) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0027435 + k( 11) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0027435 + k( 12) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0027435 + k( 13) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0027435 + k( 14) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 + k( 15) = ( 0.0000000 0.1111111 0.5555556), wk = 0.0027435 + k( 16) = ( 0.0000000 0.1111111 0.6666667), wk = 0.0027435 + k( 17) = ( 0.0000000 0.1111111 0.7777778), wk = 0.0027435 + k( 18) = ( 0.0000000 0.1111111 0.8888889), wk = 0.0027435 + k( 19) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0027435 + k( 20) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0027435 + k( 21) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 + k( 22) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0027435 + k( 23) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0027435 + k( 24) = ( 0.0000000 0.2222222 0.5555556), wk = 0.0027435 + k( 25) = ( 0.0000000 0.2222222 0.6666667), wk = 0.0027435 + k( 26) = ( 0.0000000 0.2222222 0.7777778), wk = 0.0027435 + k( 27) = ( 0.0000000 0.2222222 0.8888889), wk = 0.0027435 + k( 28) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0027435 + k( 29) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0027435 + k( 30) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0027435 + k( 31) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 + k( 32) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0027435 + k( 33) = ( 0.0000000 0.3333333 0.5555556), wk = 0.0027435 + k( 34) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0027435 + k( 35) = ( 0.0000000 0.3333333 0.7777778), wk = 0.0027435 + k( 36) = ( 0.0000000 0.3333333 0.8888889), wk = 0.0027435 + k( 37) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0027435 + k( 38) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0027435 + k( 39) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0027435 + k( 40) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0027435 + k( 41) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 + k( 42) = ( 0.0000000 0.4444444 0.5555556), wk = 0.0027435 + k( 43) = ( 0.0000000 0.4444444 0.6666667), wk = 0.0027435 + k( 44) = ( 0.0000000 0.4444444 0.7777778), wk = 0.0027435 + k( 45) = ( 0.0000000 0.4444444 0.8888889), wk = 0.0027435 + k( 46) = ( 0.0000000 0.5555556 0.0000000), wk = 0.0027435 + k( 47) = ( 0.0000000 0.5555556 0.1111111), wk = 0.0027435 + k( 48) = ( 0.0000000 0.5555556 0.2222222), wk = 0.0027435 + k( 49) = ( 0.0000000 0.5555556 0.3333333), wk = 0.0027435 + k( 50) = ( 0.0000000 0.5555556 0.4444444), wk = 0.0027435 + k( 51) = ( 0.0000000 0.5555556 0.5555556), wk = 0.0027435 + k( 52) = ( 0.0000000 0.5555556 0.6666667), wk = 0.0027435 + k( 53) = ( 0.0000000 0.5555556 0.7777778), wk = 0.0027435 + k( 54) = ( 0.0000000 0.5555556 0.8888889), wk = 0.0027435 + k( 55) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0027435 + k( 56) = ( 0.0000000 0.6666667 0.1111111), wk = 0.0027435 + k( 57) = ( 0.0000000 0.6666667 0.2222222), wk = 0.0027435 + k( 58) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0027435 + k( 59) = ( 0.0000000 0.6666667 0.4444444), wk = 0.0027435 + k( 60) = ( 0.0000000 0.6666667 0.5555556), wk = 0.0027435 + k( 61) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0027435 + k( 62) = ( 0.0000000 0.6666667 0.7777778), wk = 0.0027435 + k( 63) = ( 0.0000000 0.6666667 0.8888889), wk = 0.0027435 + k( 64) = ( 0.0000000 0.7777778 0.0000000), wk = 0.0027435 + k( 65) = ( 0.0000000 0.7777778 0.1111111), wk = 0.0027435 + k( 66) = ( 0.0000000 0.7777778 0.2222222), wk = 0.0027435 + k( 67) = ( 0.0000000 0.7777778 0.3333333), wk = 0.0027435 + k( 68) = ( 0.0000000 0.7777778 0.4444444), wk = 0.0027435 + k( 69) = ( 0.0000000 0.7777778 0.5555556), wk = 0.0027435 + k( 70) = ( 0.0000000 0.7777778 0.6666667), wk = 0.0027435 + k( 71) = ( 0.0000000 0.7777778 0.7777778), wk = 0.0027435 + k( 72) = ( 0.0000000 0.7777778 0.8888889), wk = 0.0027435 + k( 73) = ( 0.0000000 0.8888889 0.0000000), wk = 0.0027435 + k( 74) = ( 0.0000000 0.8888889 0.1111111), wk = 0.0027435 + k( 75) = ( 0.0000000 0.8888889 0.2222222), wk = 0.0027435 + k( 76) = ( 0.0000000 0.8888889 0.3333333), wk = 0.0027435 + k( 77) = ( 0.0000000 0.8888889 0.4444444), wk = 0.0027435 + k( 78) = ( 0.0000000 0.8888889 0.5555556), wk = 0.0027435 + k( 79) = ( 0.0000000 0.8888889 0.6666667), wk = 0.0027435 + k( 80) = ( 0.0000000 0.8888889 0.7777778), wk = 0.0027435 + k( 81) = ( 0.0000000 0.8888889 0.8888889), wk = 0.0027435 + k( 82) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0027435 + k( 83) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0027435 + k( 84) = ( 0.1111111 0.0000000 0.2222222), wk = 0.0027435 + k( 85) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0027435 + k( 86) = ( 0.1111111 0.0000000 0.4444444), wk = 0.0027435 + k( 87) = ( 0.1111111 0.0000000 0.5555556), wk = 0.0027435 + k( 88) = ( 0.1111111 0.0000000 0.6666667), wk = 0.0027435 + k( 89) = ( 0.1111111 0.0000000 0.7777778), wk = 0.0027435 + k( 90) = ( 0.1111111 0.0000000 0.8888889), wk = 0.0027435 + k( 91) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027435 + k( 92) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 + k( 93) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0027435 + k( 94) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 + k( 95) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0027435 + k( 96) = ( 0.1111111 0.1111111 0.5555556), wk = 0.0027435 + k( 97) = ( 0.1111111 0.1111111 0.6666667), wk = 0.0027435 + k( 98) = ( 0.1111111 0.1111111 0.7777778), wk = 0.0027435 + k( 99) = ( 0.1111111 0.1111111 0.8888889), wk = 0.0027435 + k( 100) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0027435 + k( 101) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0027435 + k( 102) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0027435 + k( 103) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 + k( 104) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0027435 + k( 105) = ( 0.1111111 0.2222222 0.5555556), wk = 0.0027435 + k( 106) = ( 0.1111111 0.2222222 0.6666667), wk = 0.0027435 + k( 107) = ( 0.1111111 0.2222222 0.7777778), wk = 0.0027435 + k( 108) = ( 0.1111111 0.2222222 0.8888889), wk = 0.0027435 + k( 109) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0027435 + k( 110) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 + k( 111) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0027435 + k( 112) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 + k( 113) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0027435 + k( 114) = ( 0.1111111 0.3333333 0.5555556), wk = 0.0027435 + k( 115) = ( 0.1111111 0.3333333 0.6666667), wk = 0.0027435 + k( 116) = ( 0.1111111 0.3333333 0.7777778), wk = 0.0027435 + k( 117) = ( 0.1111111 0.3333333 0.8888889), wk = 0.0027435 + k( 118) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0027435 + k( 119) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0027435 + k( 120) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 + k( 121) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0027435 + k( 122) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0027435 + k( 123) = ( 0.1111111 0.4444444 0.5555556), wk = 0.0027435 + k( 124) = ( 0.1111111 0.4444444 0.6666667), wk = 0.0027435 + k( 125) = ( 0.1111111 0.4444444 0.7777778), wk = 0.0027435 + k( 126) = ( 0.1111111 0.4444444 0.8888889), wk = 0.0027435 + k( 127) = ( 0.1111111 0.5555556 0.0000000), wk = 0.0027435 + k( 128) = ( 0.1111111 0.5555556 0.1111111), wk = 0.0027435 + k( 129) = ( 0.1111111 0.5555556 0.2222222), wk = 0.0027435 + k( 130) = ( 0.1111111 0.5555556 0.3333333), wk = 0.0027435 + k( 131) = ( 0.1111111 0.5555556 0.4444444), wk = 0.0027435 + k( 132) = ( 0.1111111 0.5555556 0.5555556), wk = 0.0027435 + k( 133) = ( 0.1111111 0.5555556 0.6666667), wk = 0.0027435 + k( 134) = ( 0.1111111 0.5555556 0.7777778), wk = 0.0027435 + k( 135) = ( 0.1111111 0.5555556 0.8888889), wk = 0.0027435 + k( 136) = ( 0.1111111 0.6666667 0.0000000), wk = 0.0027435 + k( 137) = ( 0.1111111 0.6666667 0.1111111), wk = 0.0027435 + k( 138) = ( 0.1111111 0.6666667 0.2222222), wk = 0.0027435 + k( 139) = ( 0.1111111 0.6666667 0.3333333), wk = 0.0027435 + k( 140) = ( 0.1111111 0.6666667 0.4444444), wk = 0.0027435 + k( 141) = ( 0.1111111 0.6666667 0.5555556), wk = 0.0027435 + k( 142) = ( 0.1111111 0.6666667 0.6666667), wk = 0.0027435 + k( 143) = ( 0.1111111 0.6666667 0.7777778), wk = 0.0027435 + k( 144) = ( 0.1111111 0.6666667 0.8888889), wk = 0.0027435 + k( 145) = ( 0.1111111 0.7777778 0.0000000), wk = 0.0027435 + k( 146) = ( 0.1111111 0.7777778 0.1111111), wk = 0.0027435 + k( 147) = ( 0.1111111 0.7777778 0.2222222), wk = 0.0027435 + k( 148) = ( 0.1111111 0.7777778 0.3333333), wk = 0.0027435 + k( 149) = ( 0.1111111 0.7777778 0.4444444), wk = 0.0027435 + k( 150) = ( 0.1111111 0.7777778 0.5555556), wk = 0.0027435 + k( 151) = ( 0.1111111 0.7777778 0.6666667), wk = 0.0027435 + k( 152) = ( 0.1111111 0.7777778 0.7777778), wk = 0.0027435 + k( 153) = ( 0.1111111 0.7777778 0.8888889), wk = 0.0027435 + k( 154) = ( 0.1111111 0.8888889 0.0000000), wk = 0.0027435 + k( 155) = ( 0.1111111 0.8888889 0.1111111), wk = 0.0027435 + k( 156) = ( 0.1111111 0.8888889 0.2222222), wk = 0.0027435 + k( 157) = ( 0.1111111 0.8888889 0.3333333), wk = 0.0027435 + k( 158) = ( 0.1111111 0.8888889 0.4444444), wk = 0.0027435 + k( 159) = ( 0.1111111 0.8888889 0.5555556), wk = 0.0027435 + k( 160) = ( 0.1111111 0.8888889 0.6666667), wk = 0.0027435 + k( 161) = ( 0.1111111 0.8888889 0.7777778), wk = 0.0027435 + k( 162) = ( 0.1111111 0.8888889 0.8888889), wk = 0.0027435 + k( 163) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0027435 + k( 164) = ( 0.2222222 0.0000000 0.1111111), wk = 0.0027435 + k( 165) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0027435 + k( 166) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0027435 + k( 167) = ( 0.2222222 0.0000000 0.4444444), wk = 0.0027435 + k( 168) = ( 0.2222222 0.0000000 0.5555556), wk = 0.0027435 + k( 169) = ( 0.2222222 0.0000000 0.6666667), wk = 0.0027435 + k( 170) = ( 0.2222222 0.0000000 0.7777778), wk = 0.0027435 + k( 171) = ( 0.2222222 0.0000000 0.8888889), wk = 0.0027435 + k( 172) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0027435 + k( 173) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0027435 + k( 174) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0027435 + k( 175) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 + k( 176) = ( 0.2222222 0.1111111 0.4444444), wk = 0.0027435 + k( 177) = ( 0.2222222 0.1111111 0.5555556), wk = 0.0027435 + k( 178) = ( 0.2222222 0.1111111 0.6666667), wk = 0.0027435 + k( 179) = ( 0.2222222 0.1111111 0.7777778), wk = 0.0027435 + k( 180) = ( 0.2222222 0.1111111 0.8888889), wk = 0.0027435 + k( 181) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027435 + k( 182) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0027435 + k( 183) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 + k( 184) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0027435 + k( 185) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 + k( 186) = ( 0.2222222 0.2222222 0.5555556), wk = 0.0027435 + k( 187) = ( 0.2222222 0.2222222 0.6666667), wk = 0.0027435 + k( 188) = ( 0.2222222 0.2222222 0.7777778), wk = 0.0027435 + k( 189) = ( 0.2222222 0.2222222 0.8888889), wk = 0.0027435 + k( 190) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0027435 + k( 191) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0027435 + k( 192) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 + k( 193) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0027435 + k( 194) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0027435 + k( 195) = ( 0.2222222 0.3333333 0.5555556), wk = 0.0027435 + k( 196) = ( 0.2222222 0.3333333 0.6666667), wk = 0.0027435 + k( 197) = ( 0.2222222 0.3333333 0.7777778), wk = 0.0027435 + k( 198) = ( 0.2222222 0.3333333 0.8888889), wk = 0.0027435 + k( 199) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0027435 + k( 200) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0027435 + k( 201) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 + k( 202) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0027435 + k( 203) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 + k( 204) = ( 0.2222222 0.4444444 0.5555556), wk = 0.0027435 + k( 205) = ( 0.2222222 0.4444444 0.6666667), wk = 0.0027435 + k( 206) = ( 0.2222222 0.4444444 0.7777778), wk = 0.0027435 + k( 207) = ( 0.2222222 0.4444444 0.8888889), wk = 0.0027435 + k( 208) = ( 0.2222222 0.5555556 0.0000000), wk = 0.0027435 + k( 209) = ( 0.2222222 0.5555556 0.1111111), wk = 0.0027435 + k( 210) = ( 0.2222222 0.5555556 0.2222222), wk = 0.0027435 + k( 211) = ( 0.2222222 0.5555556 0.3333333), wk = 0.0027435 + k( 212) = ( 0.2222222 0.5555556 0.4444444), wk = 0.0027435 + k( 213) = ( 0.2222222 0.5555556 0.5555556), wk = 0.0027435 + k( 214) = ( 0.2222222 0.5555556 0.6666667), wk = 0.0027435 + k( 215) = ( 0.2222222 0.5555556 0.7777778), wk = 0.0027435 + k( 216) = ( 0.2222222 0.5555556 0.8888889), wk = 0.0027435 + k( 217) = ( 0.2222222 0.6666667 0.0000000), wk = 0.0027435 + k( 218) = ( 0.2222222 0.6666667 0.1111111), wk = 0.0027435 + k( 219) = ( 0.2222222 0.6666667 0.2222222), wk = 0.0027435 + k( 220) = ( 0.2222222 0.6666667 0.3333333), wk = 0.0027435 + k( 221) = ( 0.2222222 0.6666667 0.4444444), wk = 0.0027435 + k( 222) = ( 0.2222222 0.6666667 0.5555556), wk = 0.0027435 + k( 223) = ( 0.2222222 0.6666667 0.6666667), wk = 0.0027435 + k( 224) = ( 0.2222222 0.6666667 0.7777778), wk = 0.0027435 + k( 225) = ( 0.2222222 0.6666667 0.8888889), wk = 0.0027435 + k( 226) = ( 0.2222222 0.7777778 0.0000000), wk = 0.0027435 + k( 227) = ( 0.2222222 0.7777778 0.1111111), wk = 0.0027435 + k( 228) = ( 0.2222222 0.7777778 0.2222222), wk = 0.0027435 + k( 229) = ( 0.2222222 0.7777778 0.3333333), wk = 0.0027435 + k( 230) = ( 0.2222222 0.7777778 0.4444444), wk = 0.0027435 + k( 231) = ( 0.2222222 0.7777778 0.5555556), wk = 0.0027435 + k( 232) = ( 0.2222222 0.7777778 0.6666667), wk = 0.0027435 + k( 233) = ( 0.2222222 0.7777778 0.7777778), wk = 0.0027435 + k( 234) = ( 0.2222222 0.7777778 0.8888889), wk = 0.0027435 + k( 235) = ( 0.2222222 0.8888889 0.0000000), wk = 0.0027435 + k( 236) = ( 0.2222222 0.8888889 0.1111111), wk = 0.0027435 + k( 237) = ( 0.2222222 0.8888889 0.2222222), wk = 0.0027435 + k( 238) = ( 0.2222222 0.8888889 0.3333333), wk = 0.0027435 + k( 239) = ( 0.2222222 0.8888889 0.4444444), wk = 0.0027435 + k( 240) = ( 0.2222222 0.8888889 0.5555556), wk = 0.0027435 + k( 241) = ( 0.2222222 0.8888889 0.6666667), wk = 0.0027435 + k( 242) = ( 0.2222222 0.8888889 0.7777778), wk = 0.0027435 + k( 243) = ( 0.2222222 0.8888889 0.8888889), wk = 0.0027435 + k( 244) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0027435 + k( 245) = ( 0.3333333 0.0000000 0.1111111), wk = 0.0027435 + k( 246) = ( 0.3333333 0.0000000 0.2222222), wk = 0.0027435 + k( 247) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027435 + k( 248) = ( 0.3333333 0.0000000 0.4444444), wk = 0.0027435 + k( 249) = ( 0.3333333 0.0000000 0.5555556), wk = 0.0027435 + k( 250) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0027435 + k( 251) = ( 0.3333333 0.0000000 0.7777778), wk = 0.0027435 + k( 252) = ( 0.3333333 0.0000000 0.8888889), wk = 0.0027435 + k( 253) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0027435 + k( 254) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0027435 + k( 255) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0027435 + k( 256) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0027435 + k( 257) = ( 0.3333333 0.1111111 0.4444444), wk = 0.0027435 + k( 258) = ( 0.3333333 0.1111111 0.5555556), wk = 0.0027435 + k( 259) = ( 0.3333333 0.1111111 0.6666667), wk = 0.0027435 + k( 260) = ( 0.3333333 0.1111111 0.7777778), wk = 0.0027435 + k( 261) = ( 0.3333333 0.1111111 0.8888889), wk = 0.0027435 + k( 262) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0027435 + k( 263) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0027435 + k( 264) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 + k( 265) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0027435 + k( 266) = ( 0.3333333 0.2222222 0.4444444), wk = 0.0027435 + k( 267) = ( 0.3333333 0.2222222 0.5555556), wk = 0.0027435 + k( 268) = ( 0.3333333 0.2222222 0.6666667), wk = 0.0027435 + k( 269) = ( 0.3333333 0.2222222 0.7777778), wk = 0.0027435 + k( 270) = ( 0.3333333 0.2222222 0.8888889), wk = 0.0027435 + k( 271) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 + k( 272) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027435 + k( 273) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027435 + k( 274) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 + k( 275) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027435 + k( 276) = ( 0.3333333 0.3333333 0.5555556), wk = 0.0027435 + k( 277) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0027435 + k( 278) = ( 0.3333333 0.3333333 0.7777778), wk = 0.0027435 + k( 279) = ( 0.3333333 0.3333333 0.8888889), wk = 0.0027435 + k( 280) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0027435 + k( 281) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 + k( 282) = ( 0.3333333 0.4444444 0.2222222), wk = 0.0027435 + k( 283) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0027435 + k( 284) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0027435 + k( 285) = ( 0.3333333 0.4444444 0.5555556), wk = 0.0027435 + k( 286) = ( 0.3333333 0.4444444 0.6666667), wk = 0.0027435 + k( 287) = ( 0.3333333 0.4444444 0.7777778), wk = 0.0027435 + k( 288) = ( 0.3333333 0.4444444 0.8888889), wk = 0.0027435 + k( 289) = ( 0.3333333 0.5555556 0.0000000), wk = 0.0027435 + k( 290) = ( 0.3333333 0.5555556 0.1111111), wk = 0.0027435 + k( 291) = ( 0.3333333 0.5555556 0.2222222), wk = 0.0027435 + k( 292) = ( 0.3333333 0.5555556 0.3333333), wk = 0.0027435 + k( 293) = ( 0.3333333 0.5555556 0.4444444), wk = 0.0027435 + k( 294) = ( 0.3333333 0.5555556 0.5555556), wk = 0.0027435 + k( 295) = ( 0.3333333 0.5555556 0.6666667), wk = 0.0027435 + k( 296) = ( 0.3333333 0.5555556 0.7777778), wk = 0.0027435 + k( 297) = ( 0.3333333 0.5555556 0.8888889), wk = 0.0027435 + k( 298) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0027435 + k( 299) = ( 0.3333333 0.6666667 0.1111111), wk = 0.0027435 + k( 300) = ( 0.3333333 0.6666667 0.2222222), wk = 0.0027435 + k( 301) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0027435 + k( 302) = ( 0.3333333 0.6666667 0.4444444), wk = 0.0027435 + k( 303) = ( 0.3333333 0.6666667 0.5555556), wk = 0.0027435 + k( 304) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0027435 + k( 305) = ( 0.3333333 0.6666667 0.7777778), wk = 0.0027435 + k( 306) = ( 0.3333333 0.6666667 0.8888889), wk = 0.0027435 + k( 307) = ( 0.3333333 0.7777778 0.0000000), wk = 0.0027435 + k( 308) = ( 0.3333333 0.7777778 0.1111111), wk = 0.0027435 + k( 309) = ( 0.3333333 0.7777778 0.2222222), wk = 0.0027435 + k( 310) = ( 0.3333333 0.7777778 0.3333333), wk = 0.0027435 + k( 311) = ( 0.3333333 0.7777778 0.4444444), wk = 0.0027435 + k( 312) = ( 0.3333333 0.7777778 0.5555556), wk = 0.0027435 + k( 313) = ( 0.3333333 0.7777778 0.6666667), wk = 0.0027435 + k( 314) = ( 0.3333333 0.7777778 0.7777778), wk = 0.0027435 + k( 315) = ( 0.3333333 0.7777778 0.8888889), wk = 0.0027435 + k( 316) = ( 0.3333333 0.8888889 0.0000000), wk = 0.0027435 + k( 317) = ( 0.3333333 0.8888889 0.1111111), wk = 0.0027435 + k( 318) = ( 0.3333333 0.8888889 0.2222222), wk = 0.0027435 + k( 319) = ( 0.3333333 0.8888889 0.3333333), wk = 0.0027435 + k( 320) = ( 0.3333333 0.8888889 0.4444444), wk = 0.0027435 + k( 321) = ( 0.3333333 0.8888889 0.5555556), wk = 0.0027435 + k( 322) = ( 0.3333333 0.8888889 0.6666667), wk = 0.0027435 + k( 323) = ( 0.3333333 0.8888889 0.7777778), wk = 0.0027435 + k( 324) = ( 0.3333333 0.8888889 0.8888889), wk = 0.0027435 + k( 325) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0027435 + k( 326) = ( 0.4444444 0.0000000 0.1111111), wk = 0.0027435 + k( 327) = ( 0.4444444 0.0000000 0.2222222), wk = 0.0027435 + k( 328) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0027435 + k( 329) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0027435 + k( 330) = ( 0.4444444 0.0000000 0.5555556), wk = 0.0027435 + k( 331) = ( 0.4444444 0.0000000 0.6666667), wk = 0.0027435 + k( 332) = ( 0.4444444 0.0000000 0.7777778), wk = 0.0027435 + k( 333) = ( 0.4444444 0.0000000 0.8888889), wk = 0.0027435 + k( 334) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027435 + k( 335) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0027435 + k( 336) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 + k( 337) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0027435 + k( 338) = ( 0.4444444 0.1111111 0.4444444), wk = 0.0027435 + k( 339) = ( 0.4444444 0.1111111 0.5555556), wk = 0.0027435 + k( 340) = ( 0.4444444 0.1111111 0.6666667), wk = 0.0027435 + k( 341) = ( 0.4444444 0.1111111 0.7777778), wk = 0.0027435 + k( 342) = ( 0.4444444 0.1111111 0.8888889), wk = 0.0027435 + k( 343) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0027435 + k( 344) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0027435 + k( 345) = ( 0.4444444 0.2222222 0.2222222), wk = 0.0027435 + k( 346) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0027435 + k( 347) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0027435 + k( 348) = ( 0.4444444 0.2222222 0.5555556), wk = 0.0027435 + k( 349) = ( 0.4444444 0.2222222 0.6666667), wk = 0.0027435 + k( 350) = ( 0.4444444 0.2222222 0.7777778), wk = 0.0027435 + k( 351) = ( 0.4444444 0.2222222 0.8888889), wk = 0.0027435 + k( 352) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0027435 + k( 353) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 + k( 354) = ( 0.4444444 0.3333333 0.2222222), wk = 0.0027435 + k( 355) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0027435 + k( 356) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0027435 + k( 357) = ( 0.4444444 0.3333333 0.5555556), wk = 0.0027435 + k( 358) = ( 0.4444444 0.3333333 0.6666667), wk = 0.0027435 + k( 359) = ( 0.4444444 0.3333333 0.7777778), wk = 0.0027435 + k( 360) = ( 0.4444444 0.3333333 0.8888889), wk = 0.0027435 + k( 361) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0027435 + k( 362) = ( 0.4444444 0.4444444 0.1111111), wk = 0.0027435 + k( 363) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0027435 + k( 364) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0027435 + k( 365) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 + k( 366) = ( 0.4444444 0.4444444 0.5555556), wk = 0.0027435 + k( 367) = ( 0.4444444 0.4444444 0.6666667), wk = 0.0027435 + k( 368) = ( 0.4444444 0.4444444 0.7777778), wk = 0.0027435 + k( 369) = ( 0.4444444 0.4444444 0.8888889), wk = 0.0027435 + k( 370) = ( 0.4444444 0.5555556 0.0000000), wk = 0.0027435 + k( 371) = ( 0.4444444 0.5555556 0.1111111), wk = 0.0027435 + k( 372) = ( 0.4444444 0.5555556 0.2222222), wk = 0.0027435 + k( 373) = ( 0.4444444 0.5555556 0.3333333), wk = 0.0027435 + k( 374) = ( 0.4444444 0.5555556 0.4444444), wk = 0.0027435 + k( 375) = ( 0.4444444 0.5555556 0.5555556), wk = 0.0027435 + k( 376) = ( 0.4444444 0.5555556 0.6666667), wk = 0.0027435 + k( 377) = ( 0.4444444 0.5555556 0.7777778), wk = 0.0027435 + k( 378) = ( 0.4444444 0.5555556 0.8888889), wk = 0.0027435 + k( 379) = ( 0.4444444 0.6666667 0.0000000), wk = 0.0027435 + k( 380) = ( 0.4444444 0.6666667 0.1111111), wk = 0.0027435 + k( 381) = ( 0.4444444 0.6666667 0.2222222), wk = 0.0027435 + k( 382) = ( 0.4444444 0.6666667 0.3333333), wk = 0.0027435 + k( 383) = ( 0.4444444 0.6666667 0.4444444), wk = 0.0027435 + k( 384) = ( 0.4444444 0.6666667 0.5555556), wk = 0.0027435 + k( 385) = ( 0.4444444 0.6666667 0.6666667), wk = 0.0027435 + k( 386) = ( 0.4444444 0.6666667 0.7777778), wk = 0.0027435 + k( 387) = ( 0.4444444 0.6666667 0.8888889), wk = 0.0027435 + k( 388) = ( 0.4444444 0.7777778 0.0000000), wk = 0.0027435 + k( 389) = ( 0.4444444 0.7777778 0.1111111), wk = 0.0027435 + k( 390) = ( 0.4444444 0.7777778 0.2222222), wk = 0.0027435 + k( 391) = ( 0.4444444 0.7777778 0.3333333), wk = 0.0027435 + k( 392) = ( 0.4444444 0.7777778 0.4444444), wk = 0.0027435 + k( 393) = ( 0.4444444 0.7777778 0.5555556), wk = 0.0027435 + k( 394) = ( 0.4444444 0.7777778 0.6666667), wk = 0.0027435 + k( 395) = ( 0.4444444 0.7777778 0.7777778), wk = 0.0027435 + k( 396) = ( 0.4444444 0.7777778 0.8888889), wk = 0.0027435 + k( 397) = ( 0.4444444 0.8888889 0.0000000), wk = 0.0027435 + k( 398) = ( 0.4444444 0.8888889 0.1111111), wk = 0.0027435 + k( 399) = ( 0.4444444 0.8888889 0.2222222), wk = 0.0027435 + k( 400) = ( 0.4444444 0.8888889 0.3333333), wk = 0.0027435 + k( 401) = ( 0.4444444 0.8888889 0.4444444), wk = 0.0027435 + k( 402) = ( 0.4444444 0.8888889 0.5555556), wk = 0.0027435 + k( 403) = ( 0.4444444 0.8888889 0.6666667), wk = 0.0027435 + k( 404) = ( 0.4444444 0.8888889 0.7777778), wk = 0.0027435 + k( 405) = ( 0.4444444 0.8888889 0.8888889), wk = 0.0027435 + k( 406) = ( 0.5555556 0.0000000 0.0000000), wk = 0.0027435 + k( 407) = ( 0.5555556 0.0000000 0.1111111), wk = 0.0027435 + k( 408) = ( 0.5555556 0.0000000 0.2222222), wk = 0.0027435 + k( 409) = ( 0.5555556 0.0000000 0.3333333), wk = 0.0027435 + k( 410) = ( 0.5555556 0.0000000 0.4444444), wk = 0.0027435 + k( 411) = ( 0.5555556 0.0000000 0.5555556), wk = 0.0027435 + k( 412) = ( 0.5555556 0.0000000 0.6666667), wk = 0.0027435 + k( 413) = ( 0.5555556 0.0000000 0.7777778), wk = 0.0027435 + k( 414) = ( 0.5555556 0.0000000 0.8888889), wk = 0.0027435 + k( 415) = ( 0.5555556 0.1111111 0.0000000), wk = 0.0027435 + k( 416) = ( 0.5555556 0.1111111 0.1111111), wk = 0.0027435 + k( 417) = ( 0.5555556 0.1111111 0.2222222), wk = 0.0027435 + k( 418) = ( 0.5555556 0.1111111 0.3333333), wk = 0.0027435 + k( 419) = ( 0.5555556 0.1111111 0.4444444), wk = 0.0027435 + k( 420) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0027435 + k( 421) = ( 0.5555556 0.1111111 0.6666667), wk = 0.0027435 + k( 422) = ( 0.5555556 0.1111111 0.7777778), wk = 0.0027435 + k( 423) = ( 0.5555556 0.1111111 0.8888889), wk = 0.0027435 + k( 424) = ( 0.5555556 0.2222222 0.0000000), wk = 0.0027435 + k( 425) = ( 0.5555556 0.2222222 0.1111111), wk = 0.0027435 + k( 426) = ( 0.5555556 0.2222222 0.2222222), wk = 0.0027435 + k( 427) = ( 0.5555556 0.2222222 0.3333333), wk = 0.0027435 + k( 428) = ( 0.5555556 0.2222222 0.4444444), wk = 0.0027435 + k( 429) = ( 0.5555556 0.2222222 0.5555556), wk = 0.0027435 + k( 430) = ( 0.5555556 0.2222222 0.6666667), wk = 0.0027435 + k( 431) = ( 0.5555556 0.2222222 0.7777778), wk = 0.0027435 + k( 432) = ( 0.5555556 0.2222222 0.8888889), wk = 0.0027435 + k( 433) = ( 0.5555556 0.3333333 0.0000000), wk = 0.0027435 + k( 434) = ( 0.5555556 0.3333333 0.1111111), wk = 0.0027435 + k( 435) = ( 0.5555556 0.3333333 0.2222222), wk = 0.0027435 + k( 436) = ( 0.5555556 0.3333333 0.3333333), wk = 0.0027435 + k( 437) = ( 0.5555556 0.3333333 0.4444444), wk = 0.0027435 + k( 438) = ( 0.5555556 0.3333333 0.5555556), wk = 0.0027435 + k( 439) = ( 0.5555556 0.3333333 0.6666667), wk = 0.0027435 + k( 440) = ( 0.5555556 0.3333333 0.7777778), wk = 0.0027435 + k( 441) = ( 0.5555556 0.3333333 0.8888889), wk = 0.0027435 + k( 442) = ( 0.5555556 0.4444444 0.0000000), wk = 0.0027435 + k( 443) = ( 0.5555556 0.4444444 0.1111111), wk = 0.0027435 + k( 444) = ( 0.5555556 0.4444444 0.2222222), wk = 0.0027435 + k( 445) = ( 0.5555556 0.4444444 0.3333333), wk = 0.0027435 + k( 446) = ( 0.5555556 0.4444444 0.4444444), wk = 0.0027435 + k( 447) = ( 0.5555556 0.4444444 0.5555556), wk = 0.0027435 + k( 448) = ( 0.5555556 0.4444444 0.6666667), wk = 0.0027435 + k( 449) = ( 0.5555556 0.4444444 0.7777778), wk = 0.0027435 + k( 450) = ( 0.5555556 0.4444444 0.8888889), wk = 0.0027435 + k( 451) = ( 0.5555556 0.5555556 0.0000000), wk = 0.0027435 + k( 452) = ( 0.5555556 0.5555556 0.1111111), wk = 0.0027435 + k( 453) = ( 0.5555556 0.5555556 0.2222222), wk = 0.0027435 + k( 454) = ( 0.5555556 0.5555556 0.3333333), wk = 0.0027435 + k( 455) = ( 0.5555556 0.5555556 0.4444444), wk = 0.0027435 + k( 456) = ( 0.5555556 0.5555556 0.5555556), wk = 0.0027435 + k( 457) = ( 0.5555556 0.5555556 0.6666667), wk = 0.0027435 + k( 458) = ( 0.5555556 0.5555556 0.7777778), wk = 0.0027435 + k( 459) = ( 0.5555556 0.5555556 0.8888889), wk = 0.0027435 + k( 460) = ( 0.5555556 0.6666667 0.0000000), wk = 0.0027435 + k( 461) = ( 0.5555556 0.6666667 0.1111111), wk = 0.0027435 + k( 462) = ( 0.5555556 0.6666667 0.2222222), wk = 0.0027435 + k( 463) = ( 0.5555556 0.6666667 0.3333333), wk = 0.0027435 + k( 464) = ( 0.5555556 0.6666667 0.4444444), wk = 0.0027435 + k( 465) = ( 0.5555556 0.6666667 0.5555556), wk = 0.0027435 + k( 466) = ( 0.5555556 0.6666667 0.6666667), wk = 0.0027435 + k( 467) = ( 0.5555556 0.6666667 0.7777778), wk = 0.0027435 + k( 468) = ( 0.5555556 0.6666667 0.8888889), wk = 0.0027435 + k( 469) = ( 0.5555556 0.7777778 0.0000000), wk = 0.0027435 + k( 470) = ( 0.5555556 0.7777778 0.1111111), wk = 0.0027435 + k( 471) = ( 0.5555556 0.7777778 0.2222222), wk = 0.0027435 + k( 472) = ( 0.5555556 0.7777778 0.3333333), wk = 0.0027435 + k( 473) = ( 0.5555556 0.7777778 0.4444444), wk = 0.0027435 + k( 474) = ( 0.5555556 0.7777778 0.5555556), wk = 0.0027435 + k( 475) = ( 0.5555556 0.7777778 0.6666667), wk = 0.0027435 + k( 476) = ( 0.5555556 0.7777778 0.7777778), wk = 0.0027435 + k( 477) = ( 0.5555556 0.7777778 0.8888889), wk = 0.0027435 + k( 478) = ( 0.5555556 0.8888889 0.0000000), wk = 0.0027435 + k( 479) = ( 0.5555556 0.8888889 0.1111111), wk = 0.0027435 + k( 480) = ( 0.5555556 0.8888889 0.2222222), wk = 0.0027435 + k( 481) = ( 0.5555556 0.8888889 0.3333333), wk = 0.0027435 + k( 482) = ( 0.5555556 0.8888889 0.4444444), wk = 0.0027435 + k( 483) = ( 0.5555556 0.8888889 0.5555556), wk = 0.0027435 + k( 484) = ( 0.5555556 0.8888889 0.6666667), wk = 0.0027435 + k( 485) = ( 0.5555556 0.8888889 0.7777778), wk = 0.0027435 + k( 486) = ( 0.5555556 0.8888889 0.8888889), wk = 0.0027435 + k( 487) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0027435 + k( 488) = ( 0.6666667 0.0000000 0.1111111), wk = 0.0027435 + k( 489) = ( 0.6666667 0.0000000 0.2222222), wk = 0.0027435 + k( 490) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0027435 + k( 491) = ( 0.6666667 0.0000000 0.4444444), wk = 0.0027435 + k( 492) = ( 0.6666667 0.0000000 0.5555556), wk = 0.0027435 + k( 493) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0027435 + k( 494) = ( 0.6666667 0.0000000 0.7777778), wk = 0.0027435 + k( 495) = ( 0.6666667 0.0000000 0.8888889), wk = 0.0027435 + k( 496) = ( 0.6666667 0.1111111 0.0000000), wk = 0.0027435 + k( 497) = ( 0.6666667 0.1111111 0.1111111), wk = 0.0027435 + k( 498) = ( 0.6666667 0.1111111 0.2222222), wk = 0.0027435 + k( 499) = ( 0.6666667 0.1111111 0.3333333), wk = 0.0027435 + k( 500) = ( 0.6666667 0.1111111 0.4444444), wk = 0.0027435 + k( 501) = ( 0.6666667 0.1111111 0.5555556), wk = 0.0027435 + k( 502) = ( 0.6666667 0.1111111 0.6666667), wk = 0.0027435 + k( 503) = ( 0.6666667 0.1111111 0.7777778), wk = 0.0027435 + k( 504) = ( 0.6666667 0.1111111 0.8888889), wk = 0.0027435 + k( 505) = ( 0.6666667 0.2222222 0.0000000), wk = 0.0027435 + k( 506) = ( 0.6666667 0.2222222 0.1111111), wk = 0.0027435 + k( 507) = ( 0.6666667 0.2222222 0.2222222), wk = 0.0027435 + k( 508) = ( 0.6666667 0.2222222 0.3333333), wk = 0.0027435 + k( 509) = ( 0.6666667 0.2222222 0.4444444), wk = 0.0027435 + k( 510) = ( 0.6666667 0.2222222 0.5555556), wk = 0.0027435 + k( 511) = ( 0.6666667 0.2222222 0.6666667), wk = 0.0027435 + k( 512) = ( 0.6666667 0.2222222 0.7777778), wk = 0.0027435 + k( 513) = ( 0.6666667 0.2222222 0.8888889), wk = 0.0027435 + k( 514) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0027435 + k( 515) = ( 0.6666667 0.3333333 0.1111111), wk = 0.0027435 + k( 516) = ( 0.6666667 0.3333333 0.2222222), wk = 0.0027435 + k( 517) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0027435 + k( 518) = ( 0.6666667 0.3333333 0.4444444), wk = 0.0027435 + k( 519) = ( 0.6666667 0.3333333 0.5555556), wk = 0.0027435 + k( 520) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0027435 + k( 521) = ( 0.6666667 0.3333333 0.7777778), wk = 0.0027435 + k( 522) = ( 0.6666667 0.3333333 0.8888889), wk = 0.0027435 + k( 523) = ( 0.6666667 0.4444444 0.0000000), wk = 0.0027435 + k( 524) = ( 0.6666667 0.4444444 0.1111111), wk = 0.0027435 + k( 525) = ( 0.6666667 0.4444444 0.2222222), wk = 0.0027435 + k( 526) = ( 0.6666667 0.4444444 0.3333333), wk = 0.0027435 + k( 527) = ( 0.6666667 0.4444444 0.4444444), wk = 0.0027435 + k( 528) = ( 0.6666667 0.4444444 0.5555556), wk = 0.0027435 + k( 529) = ( 0.6666667 0.4444444 0.6666667), wk = 0.0027435 + k( 530) = ( 0.6666667 0.4444444 0.7777778), wk = 0.0027435 + k( 531) = ( 0.6666667 0.4444444 0.8888889), wk = 0.0027435 + k( 532) = ( 0.6666667 0.5555556 0.0000000), wk = 0.0027435 + k( 533) = ( 0.6666667 0.5555556 0.1111111), wk = 0.0027435 + k( 534) = ( 0.6666667 0.5555556 0.2222222), wk = 0.0027435 + k( 535) = ( 0.6666667 0.5555556 0.3333333), wk = 0.0027435 + k( 536) = ( 0.6666667 0.5555556 0.4444444), wk = 0.0027435 + k( 537) = ( 0.6666667 0.5555556 0.5555556), wk = 0.0027435 + k( 538) = ( 0.6666667 0.5555556 0.6666667), wk = 0.0027435 + k( 539) = ( 0.6666667 0.5555556 0.7777778), wk = 0.0027435 + k( 540) = ( 0.6666667 0.5555556 0.8888889), wk = 0.0027435 + k( 541) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0027435 + k( 542) = ( 0.6666667 0.6666667 0.1111111), wk = 0.0027435 + k( 543) = ( 0.6666667 0.6666667 0.2222222), wk = 0.0027435 + k( 544) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0027435 + k( 545) = ( 0.6666667 0.6666667 0.4444444), wk = 0.0027435 + k( 546) = ( 0.6666667 0.6666667 0.5555556), wk = 0.0027435 + k( 547) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0027435 + k( 548) = ( 0.6666667 0.6666667 0.7777778), wk = 0.0027435 + k( 549) = ( 0.6666667 0.6666667 0.8888889), wk = 0.0027435 + k( 550) = ( 0.6666667 0.7777778 0.0000000), wk = 0.0027435 + k( 551) = ( 0.6666667 0.7777778 0.1111111), wk = 0.0027435 + k( 552) = ( 0.6666667 0.7777778 0.2222222), wk = 0.0027435 + k( 553) = ( 0.6666667 0.7777778 0.3333333), wk = 0.0027435 + k( 554) = ( 0.6666667 0.7777778 0.4444444), wk = 0.0027435 + k( 555) = ( 0.6666667 0.7777778 0.5555556), wk = 0.0027435 + k( 556) = ( 0.6666667 0.7777778 0.6666667), wk = 0.0027435 + k( 557) = ( 0.6666667 0.7777778 0.7777778), wk = 0.0027435 + k( 558) = ( 0.6666667 0.7777778 0.8888889), wk = 0.0027435 + k( 559) = ( 0.6666667 0.8888889 0.0000000), wk = 0.0027435 + k( 560) = ( 0.6666667 0.8888889 0.1111111), wk = 0.0027435 + k( 561) = ( 0.6666667 0.8888889 0.2222222), wk = 0.0027435 + k( 562) = ( 0.6666667 0.8888889 0.3333333), wk = 0.0027435 + k( 563) = ( 0.6666667 0.8888889 0.4444444), wk = 0.0027435 + k( 564) = ( 0.6666667 0.8888889 0.5555556), wk = 0.0027435 + k( 565) = ( 0.6666667 0.8888889 0.6666667), wk = 0.0027435 + k( 566) = ( 0.6666667 0.8888889 0.7777778), wk = 0.0027435 + k( 567) = ( 0.6666667 0.8888889 0.8888889), wk = 0.0027435 + k( 568) = ( 0.7777778 0.0000000 0.0000000), wk = 0.0027435 + k( 569) = ( 0.7777778 0.0000000 0.1111111), wk = 0.0027435 + k( 570) = ( 0.7777778 0.0000000 0.2222222), wk = 0.0027435 + k( 571) = ( 0.7777778 0.0000000 0.3333333), wk = 0.0027435 + k( 572) = ( 0.7777778 0.0000000 0.4444444), wk = 0.0027435 + k( 573) = ( 0.7777778 0.0000000 0.5555556), wk = 0.0027435 + k( 574) = ( 0.7777778 0.0000000 0.6666667), wk = 0.0027435 + k( 575) = ( 0.7777778 0.0000000 0.7777778), wk = 0.0027435 + k( 576) = ( 0.7777778 0.0000000 0.8888889), wk = 0.0027435 + k( 577) = ( 0.7777778 0.1111111 0.0000000), wk = 0.0027435 + k( 578) = ( 0.7777778 0.1111111 0.1111111), wk = 0.0027435 + k( 579) = ( 0.7777778 0.1111111 0.2222222), wk = 0.0027435 + k( 580) = ( 0.7777778 0.1111111 0.3333333), wk = 0.0027435 + k( 581) = ( 0.7777778 0.1111111 0.4444444), wk = 0.0027435 + k( 582) = ( 0.7777778 0.1111111 0.5555556), wk = 0.0027435 + k( 583) = ( 0.7777778 0.1111111 0.6666667), wk = 0.0027435 + k( 584) = ( 0.7777778 0.1111111 0.7777778), wk = 0.0027435 + k( 585) = ( 0.7777778 0.1111111 0.8888889), wk = 0.0027435 + k( 586) = ( 0.7777778 0.2222222 0.0000000), wk = 0.0027435 + k( 587) = ( 0.7777778 0.2222222 0.1111111), wk = 0.0027435 + k( 588) = ( 0.7777778 0.2222222 0.2222222), wk = 0.0027435 + k( 589) = ( 0.7777778 0.2222222 0.3333333), wk = 0.0027435 + k( 590) = ( 0.7777778 0.2222222 0.4444444), wk = 0.0027435 + k( 591) = ( 0.7777778 0.2222222 0.5555556), wk = 0.0027435 + k( 592) = ( 0.7777778 0.2222222 0.6666667), wk = 0.0027435 + k( 593) = ( 0.7777778 0.2222222 0.7777778), wk = 0.0027435 + k( 594) = ( 0.7777778 0.2222222 0.8888889), wk = 0.0027435 + k( 595) = ( 0.7777778 0.3333333 0.0000000), wk = 0.0027435 + k( 596) = ( 0.7777778 0.3333333 0.1111111), wk = 0.0027435 + k( 597) = ( 0.7777778 0.3333333 0.2222222), wk = 0.0027435 + k( 598) = ( 0.7777778 0.3333333 0.3333333), wk = 0.0027435 + k( 599) = ( 0.7777778 0.3333333 0.4444444), wk = 0.0027435 + k( 600) = ( 0.7777778 0.3333333 0.5555556), wk = 0.0027435 + k( 601) = ( 0.7777778 0.3333333 0.6666667), wk = 0.0027435 + k( 602) = ( 0.7777778 0.3333333 0.7777778), wk = 0.0027435 + k( 603) = ( 0.7777778 0.3333333 0.8888889), wk = 0.0027435 + k( 604) = ( 0.7777778 0.4444444 0.0000000), wk = 0.0027435 + k( 605) = ( 0.7777778 0.4444444 0.1111111), wk = 0.0027435 + k( 606) = ( 0.7777778 0.4444444 0.2222222), wk = 0.0027435 + k( 607) = ( 0.7777778 0.4444444 0.3333333), wk = 0.0027435 + k( 608) = ( 0.7777778 0.4444444 0.4444444), wk = 0.0027435 + k( 609) = ( 0.7777778 0.4444444 0.5555556), wk = 0.0027435 + k( 610) = ( 0.7777778 0.4444444 0.6666667), wk = 0.0027435 + k( 611) = ( 0.7777778 0.4444444 0.7777778), wk = 0.0027435 + k( 612) = ( 0.7777778 0.4444444 0.8888889), wk = 0.0027435 + k( 613) = ( 0.7777778 0.5555556 0.0000000), wk = 0.0027435 + k( 614) = ( 0.7777778 0.5555556 0.1111111), wk = 0.0027435 + k( 615) = ( 0.7777778 0.5555556 0.2222222), wk = 0.0027435 + k( 616) = ( 0.7777778 0.5555556 0.3333333), wk = 0.0027435 + k( 617) = ( 0.7777778 0.5555556 0.4444444), wk = 0.0027435 + k( 618) = ( 0.7777778 0.5555556 0.5555556), wk = 0.0027435 + k( 619) = ( 0.7777778 0.5555556 0.6666667), wk = 0.0027435 + k( 620) = ( 0.7777778 0.5555556 0.7777778), wk = 0.0027435 + k( 621) = ( 0.7777778 0.5555556 0.8888889), wk = 0.0027435 + k( 622) = ( 0.7777778 0.6666667 0.0000000), wk = 0.0027435 + k( 623) = ( 0.7777778 0.6666667 0.1111111), wk = 0.0027435 + k( 624) = ( 0.7777778 0.6666667 0.2222222), wk = 0.0027435 + k( 625) = ( 0.7777778 0.6666667 0.3333333), wk = 0.0027435 + k( 626) = ( 0.7777778 0.6666667 0.4444444), wk = 0.0027435 + k( 627) = ( 0.7777778 0.6666667 0.5555556), wk = 0.0027435 + k( 628) = ( 0.7777778 0.6666667 0.6666667), wk = 0.0027435 + k( 629) = ( 0.7777778 0.6666667 0.7777778), wk = 0.0027435 + k( 630) = ( 0.7777778 0.6666667 0.8888889), wk = 0.0027435 + k( 631) = ( 0.7777778 0.7777778 0.0000000), wk = 0.0027435 + k( 632) = ( 0.7777778 0.7777778 0.1111111), wk = 0.0027435 + k( 633) = ( 0.7777778 0.7777778 0.2222222), wk = 0.0027435 + k( 634) = ( 0.7777778 0.7777778 0.3333333), wk = 0.0027435 + k( 635) = ( 0.7777778 0.7777778 0.4444444), wk = 0.0027435 + k( 636) = ( 0.7777778 0.7777778 0.5555556), wk = 0.0027435 + k( 637) = ( 0.7777778 0.7777778 0.6666667), wk = 0.0027435 + k( 638) = ( 0.7777778 0.7777778 0.7777778), wk = 0.0027435 + k( 639) = ( 0.7777778 0.7777778 0.8888889), wk = 0.0027435 + k( 640) = ( 0.7777778 0.8888889 0.0000000), wk = 0.0027435 + k( 641) = ( 0.7777778 0.8888889 0.1111111), wk = 0.0027435 + k( 642) = ( 0.7777778 0.8888889 0.2222222), wk = 0.0027435 + k( 643) = ( 0.7777778 0.8888889 0.3333333), wk = 0.0027435 + k( 644) = ( 0.7777778 0.8888889 0.4444444), wk = 0.0027435 + k( 645) = ( 0.7777778 0.8888889 0.5555556), wk = 0.0027435 + k( 646) = ( 0.7777778 0.8888889 0.6666667), wk = 0.0027435 + k( 647) = ( 0.7777778 0.8888889 0.7777778), wk = 0.0027435 + k( 648) = ( 0.7777778 0.8888889 0.8888889), wk = 0.0027435 + k( 649) = ( 0.8888889 0.0000000 0.0000000), wk = 0.0027435 + k( 650) = ( 0.8888889 0.0000000 0.1111111), wk = 0.0027435 + k( 651) = ( 0.8888889 0.0000000 0.2222222), wk = 0.0027435 + k( 652) = ( 0.8888889 0.0000000 0.3333333), wk = 0.0027435 + k( 653) = ( 0.8888889 0.0000000 0.4444444), wk = 0.0027435 + k( 654) = ( 0.8888889 0.0000000 0.5555556), wk = 0.0027435 + k( 655) = ( 0.8888889 0.0000000 0.6666667), wk = 0.0027435 + k( 656) = ( 0.8888889 0.0000000 0.7777778), wk = 0.0027435 + k( 657) = ( 0.8888889 0.0000000 0.8888889), wk = 0.0027435 + k( 658) = ( 0.8888889 0.1111111 0.0000000), wk = 0.0027435 + k( 659) = ( 0.8888889 0.1111111 0.1111111), wk = 0.0027435 + k( 660) = ( 0.8888889 0.1111111 0.2222222), wk = 0.0027435 + k( 661) = ( 0.8888889 0.1111111 0.3333333), wk = 0.0027435 + k( 662) = ( 0.8888889 0.1111111 0.4444444), wk = 0.0027435 + k( 663) = ( 0.8888889 0.1111111 0.5555556), wk = 0.0027435 + k( 664) = ( 0.8888889 0.1111111 0.6666667), wk = 0.0027435 + k( 665) = ( 0.8888889 0.1111111 0.7777778), wk = 0.0027435 + k( 666) = ( 0.8888889 0.1111111 0.8888889), wk = 0.0027435 + k( 667) = ( 0.8888889 0.2222222 0.0000000), wk = 0.0027435 + k( 668) = ( 0.8888889 0.2222222 0.1111111), wk = 0.0027435 + k( 669) = ( 0.8888889 0.2222222 0.2222222), wk = 0.0027435 + k( 670) = ( 0.8888889 0.2222222 0.3333333), wk = 0.0027435 + k( 671) = ( 0.8888889 0.2222222 0.4444444), wk = 0.0027435 + k( 672) = ( 0.8888889 0.2222222 0.5555556), wk = 0.0027435 + k( 673) = ( 0.8888889 0.2222222 0.6666667), wk = 0.0027435 + k( 674) = ( 0.8888889 0.2222222 0.7777778), wk = 0.0027435 + k( 675) = ( 0.8888889 0.2222222 0.8888889), wk = 0.0027435 + k( 676) = ( 0.8888889 0.3333333 0.0000000), wk = 0.0027435 + k( 677) = ( 0.8888889 0.3333333 0.1111111), wk = 0.0027435 + k( 678) = ( 0.8888889 0.3333333 0.2222222), wk = 0.0027435 + k( 679) = ( 0.8888889 0.3333333 0.3333333), wk = 0.0027435 + k( 680) = ( 0.8888889 0.3333333 0.4444444), wk = 0.0027435 + k( 681) = ( 0.8888889 0.3333333 0.5555556), wk = 0.0027435 + k( 682) = ( 0.8888889 0.3333333 0.6666667), wk = 0.0027435 + k( 683) = ( 0.8888889 0.3333333 0.7777778), wk = 0.0027435 + k( 684) = ( 0.8888889 0.3333333 0.8888889), wk = 0.0027435 + k( 685) = ( 0.8888889 0.4444444 0.0000000), wk = 0.0027435 + k( 686) = ( 0.8888889 0.4444444 0.1111111), wk = 0.0027435 + k( 687) = ( 0.8888889 0.4444444 0.2222222), wk = 0.0027435 + k( 688) = ( 0.8888889 0.4444444 0.3333333), wk = 0.0027435 + k( 689) = ( 0.8888889 0.4444444 0.4444444), wk = 0.0027435 + k( 690) = ( 0.8888889 0.4444444 0.5555556), wk = 0.0027435 + k( 691) = ( 0.8888889 0.4444444 0.6666667), wk = 0.0027435 + k( 692) = ( 0.8888889 0.4444444 0.7777778), wk = 0.0027435 + k( 693) = ( 0.8888889 0.4444444 0.8888889), wk = 0.0027435 + k( 694) = ( 0.8888889 0.5555556 0.0000000), wk = 0.0027435 + k( 695) = ( 0.8888889 0.5555556 0.1111111), wk = 0.0027435 + k( 696) = ( 0.8888889 0.5555556 0.2222222), wk = 0.0027435 + k( 697) = ( 0.8888889 0.5555556 0.3333333), wk = 0.0027435 + k( 698) = ( 0.8888889 0.5555556 0.4444444), wk = 0.0027435 + k( 699) = ( 0.8888889 0.5555556 0.5555556), wk = 0.0027435 + k( 700) = ( 0.8888889 0.5555556 0.6666667), wk = 0.0027435 + k( 701) = ( 0.8888889 0.5555556 0.7777778), wk = 0.0027435 + k( 702) = ( 0.8888889 0.5555556 0.8888889), wk = 0.0027435 + k( 703) = ( 0.8888889 0.6666667 0.0000000), wk = 0.0027435 + k( 704) = ( 0.8888889 0.6666667 0.1111111), wk = 0.0027435 + k( 705) = ( 0.8888889 0.6666667 0.2222222), wk = 0.0027435 + k( 706) = ( 0.8888889 0.6666667 0.3333333), wk = 0.0027435 + k( 707) = ( 0.8888889 0.6666667 0.4444444), wk = 0.0027435 + k( 708) = ( 0.8888889 0.6666667 0.5555556), wk = 0.0027435 + k( 709) = ( 0.8888889 0.6666667 0.6666667), wk = 0.0027435 + k( 710) = ( 0.8888889 0.6666667 0.7777778), wk = 0.0027435 + k( 711) = ( 0.8888889 0.6666667 0.8888889), wk = 0.0027435 + k( 712) = ( 0.8888889 0.7777778 0.0000000), wk = 0.0027435 + k( 713) = ( 0.8888889 0.7777778 0.1111111), wk = 0.0027435 + k( 714) = ( 0.8888889 0.7777778 0.2222222), wk = 0.0027435 + k( 715) = ( 0.8888889 0.7777778 0.3333333), wk = 0.0027435 + k( 716) = ( 0.8888889 0.7777778 0.4444444), wk = 0.0027435 + k( 717) = ( 0.8888889 0.7777778 0.5555556), wk = 0.0027435 + k( 718) = ( 0.8888889 0.7777778 0.6666667), wk = 0.0027435 + k( 719) = ( 0.8888889 0.7777778 0.7777778), wk = 0.0027435 + k( 720) = ( 0.8888889 0.7777778 0.8888889), wk = 0.0027435 + k( 721) = ( 0.8888889 0.8888889 0.0000000), wk = 0.0027435 + k( 722) = ( 0.8888889 0.8888889 0.1111111), wk = 0.0027435 + k( 723) = ( 0.8888889 0.8888889 0.2222222), wk = 0.0027435 + k( 724) = ( 0.8888889 0.8888889 0.3333333), wk = 0.0027435 + k( 725) = ( 0.8888889 0.8888889 0.4444444), wk = 0.0027435 + k( 726) = ( 0.8888889 0.8888889 0.5555556), wk = 0.0027435 + k( 727) = ( 0.8888889 0.8888889 0.6666667), wk = 0.0027435 + k( 728) = ( 0.8888889 0.8888889 0.7777778), wk = 0.0027435 + k( 729) = ( 0.8888889 0.8888889 0.8888889), wk = 0.0027435 + + 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 + + Atomic positions and unit cell read from directory: + ./out/GaAs.save/ + + + 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 183 on this pool + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 2 of 183 on this pool + total cpu time spent up to now is 3.8 secs + + Computing kpt #: 3 of 183 on this pool + total cpu time spent up to now is 5.4 secs + + Computing kpt #: 4 of 183 on this pool + total cpu time spent up to now is 7.1 secs + + Computing kpt #: 5 of 183 on this pool + total cpu time spent up to now is 8.7 secs + + Computing kpt #: 6 of 183 on this pool + total cpu time spent up to now is 10.1 secs + + Computing kpt #: 7 of 183 on this pool + total cpu time spent up to now is 11.5 secs + + Computing kpt #: 8 of 183 on this pool + total cpu time spent up to now is 12.8 secs + + Computing kpt #: 9 of 183 on this pool + total cpu time spent up to now is 14.1 secs + + Computing kpt #: 10 of 183 on this pool + total cpu time spent up to now is 15.4 secs + + Computing kpt #: 11 of 183 on this pool + total cpu time spent up to now is 16.7 secs + + Computing kpt #: 12 of 183 on this pool + total cpu time spent up to now is 18.1 secs + + Computing kpt #: 13 of 183 on this pool + total cpu time spent up to now is 19.6 secs + + Computing kpt #: 14 of 183 on this pool + total cpu time spent up to now is 21.1 secs + + Computing kpt #: 15 of 183 on this pool + total cpu time spent up to now is 22.5 secs + + Computing kpt #: 16 of 183 on this pool + total cpu time spent up to now is 23.9 secs + + Computing kpt #: 17 of 183 on this pool + total cpu time spent up to now is 25.3 secs + + Computing kpt #: 18 of 183 on this pool + total cpu time spent up to now is 26.5 secs + + Computing kpt #: 19 of 183 on this pool + total cpu time spent up to now is 27.8 secs + + Computing kpt #: 20 of 183 on this pool + total cpu time spent up to now is 29.1 secs + + Computing kpt #: 21 of 183 on this pool + total cpu time spent up to now is 30.5 secs + + Computing kpt #: 22 of 183 on this pool + total cpu time spent up to now is 31.9 secs + + Computing kpt #: 23 of 183 on this pool + total cpu time spent up to now is 33.3 secs + + Computing kpt #: 24 of 183 on this pool + total cpu time spent up to now is 34.7 secs + + Computing kpt #: 25 of 183 on this pool + total cpu time spent up to now is 36.0 secs + + Computing kpt #: 26 of 183 on this pool + total cpu time spent up to now is 37.4 secs + + Computing kpt #: 27 of 183 on this pool + total cpu time spent up to now is 38.9 secs + + Computing kpt #: 28 of 183 on this pool + total cpu time spent up to now is 40.3 secs + + Computing kpt #: 29 of 183 on this pool + total cpu time spent up to now is 41.5 secs + + Computing kpt #: 30 of 183 on this pool + total cpu time spent up to now is 43.1 secs + + Computing kpt #: 31 of 183 on this pool + total cpu time spent up to now is 44.5 secs + + Computing kpt #: 32 of 183 on this pool + c_bands: 1 eigenvalues not converged + total cpu time spent up to now is 46.0 secs + + Computing kpt #: 33 of 183 on this pool + total cpu time spent up to now is 47.5 secs + + Computing kpt #: 34 of 183 on this pool + total cpu time spent up to now is 48.9 secs + + Computing kpt #: 35 of 183 on this pool + total cpu time spent up to now is 50.3 secs + + Computing kpt #: 36 of 183 on this pool + total cpu time spent up to now is 51.9 secs + + Computing kpt #: 37 of 183 on this pool + total cpu time spent up to now is 53.3 secs + + Computing kpt #: 38 of 183 on this pool + total cpu time spent up to now is 54.8 secs + + Computing kpt #: 39 of 183 on this pool + total cpu time spent up to now is 56.1 secs + + Computing kpt #: 40 of 183 on this pool + total cpu time spent up to now is 57.6 secs + + Computing kpt #: 41 of 183 on this pool + total cpu time spent up to now is 59.1 secs + + Computing kpt #: 42 of 183 on this pool + total cpu time spent up to now is 60.8 secs + + Computing kpt #: 43 of 183 on this pool + total cpu time spent up to now is 62.1 secs + + Computing kpt #: 44 of 183 on this pool + total cpu time spent up to now is 63.8 secs + + Computing kpt #: 45 of 183 on this pool + total cpu time spent up to now is 65.5 secs + + Computing kpt #: 46 of 183 on this pool + total cpu time spent up to now is 67.0 secs + + Computing kpt #: 47 of 183 on this pool + total cpu time spent up to now is 68.5 secs + + Computing kpt #: 48 of 183 on this pool + total cpu time spent up to now is 69.8 secs + + Computing kpt #: 49 of 183 on this pool + total cpu time spent up to now is 71.2 secs + + Computing kpt #: 50 of 183 on this pool + total cpu time spent up to now is 72.8 secs + + Computing kpt #: 51 of 183 on this pool + total cpu time spent up to now is 74.2 secs + + Computing kpt #: 52 of 183 on this pool + total cpu time spent up to now is 75.7 secs + + Computing kpt #: 53 of 183 on this pool + total cpu time spent up to now is 77.1 secs + + Computing kpt #: 54 of 183 on this pool + total cpu time spent up to now is 78.6 secs + + Computing kpt #: 55 of 183 on this pool + total cpu time spent up to now is 80.3 secs + + Computing kpt #: 56 of 183 on this pool + total cpu time spent up to now is 81.7 secs + + Computing kpt #: 57 of 183 on this pool + total cpu time spent up to now is 83.3 secs + + Computing kpt #: 58 of 183 on this pool + total cpu time spent up to now is 84.6 secs + + Computing kpt #: 59 of 183 on this pool + total cpu time spent up to now is 86.1 secs + + Computing kpt #: 60 of 183 on this pool + c_bands: 1 eigenvalues not converged + total cpu time spent up to now is 87.7 secs + + Computing kpt #: 61 of 183 on this pool + total cpu time spent up to now is 89.1 secs + + Computing kpt #: 62 of 183 on this pool + total cpu time spent up to now is 90.5 secs + + Computing kpt #: 63 of 183 on this pool + total cpu time spent up to now is 91.8 secs + + Computing kpt #: 64 of 183 on this pool + total cpu time spent up to now is 93.3 secs + + Computing kpt #: 65 of 183 on this pool + total cpu time spent up to now is 94.7 secs + + Computing kpt #: 66 of 183 on this pool + total cpu time spent up to now is 96.3 secs + + Computing kpt #: 67 of 183 on this pool + total cpu time spent up to now is 97.7 secs + + Computing kpt #: 68 of 183 on this pool + total cpu time spent up to now is 99.3 secs + + Computing kpt #: 69 of 183 on this pool + total cpu time spent up to now is 100.8 secs + + Computing kpt #: 70 of 183 on this pool + total cpu time spent up to now is 102.1 secs + + Computing kpt #: 71 of 183 on this pool + total cpu time spent up to now is 103.5 secs + + Computing kpt #: 72 of 183 on this pool + total cpu time spent up to now is 104.8 secs + + Computing kpt #: 73 of 183 on this pool + total cpu time spent up to now is 106.0 secs + + Computing kpt #: 74 of 183 on this pool + total cpu time spent up to now is 107.3 secs + + Computing kpt #: 75 of 183 on this pool + total cpu time spent up to now is 108.8 secs + + Computing kpt #: 76 of 183 on this pool + total cpu time spent up to now is 110.1 secs + + Computing kpt #: 77 of 183 on this pool + total cpu time spent up to now is 111.7 secs + + Computing kpt #: 78 of 183 on this pool + total cpu time spent up to now is 113.2 secs + + Computing kpt #: 79 of 183 on this pool + total cpu time spent up to now is 114.6 secs + + Computing kpt #: 80 of 183 on this pool + total cpu time spent up to now is 115.9 secs + + Computing kpt #: 81 of 183 on this pool + total cpu time spent up to now is 117.3 secs + + Computing kpt #: 82 of 183 on this pool + total cpu time spent up to now is 118.6 secs + + Computing kpt #: 83 of 183 on this pool + total cpu time spent up to now is 119.9 secs + + Computing kpt #: 84 of 183 on this pool + total cpu time spent up to now is 121.3 secs + + Computing kpt #: 85 of 183 on this pool + total cpu time spent up to now is 122.9 secs + + Computing kpt #: 86 of 183 on this pool + total cpu time spent up to now is 124.4 secs + + Computing kpt #: 87 of 183 on this pool + total cpu time spent up to now is 126.1 secs + + Computing kpt #: 88 of 183 on this pool + total cpu time spent up to now is 127.6 secs + + Computing kpt #: 89 of 183 on this pool + total cpu time spent up to now is 128.9 secs + + Computing kpt #: 90 of 183 on this pool + total cpu time spent up to now is 130.1 secs + + Computing kpt #: 91 of 183 on this pool + total cpu time spent up to now is 131.4 secs + + Computing kpt #: 92 of 183 on this pool + total cpu time spent up to now is 132.9 secs + + Computing kpt #: 93 of 183 on this pool + total cpu time spent up to now is 134.2 secs + + Computing kpt #: 94 of 183 on this pool + total cpu time spent up to now is 135.7 secs + + Computing kpt #: 95 of 183 on this pool + total cpu time spent up to now is 137.3 secs + + Computing kpt #: 96 of 183 on this pool + total cpu time spent up to now is 138.9 secs + + Computing kpt #: 97 of 183 on this pool + total cpu time spent up to now is 140.5 secs + + Computing kpt #: 98 of 183 on this pool + total cpu time spent up to now is 142.0 secs + + Computing kpt #: 99 of 183 on this pool + total cpu time spent up to now is 143.3 secs + + Computing kpt #: 100 of 183 on this pool + total cpu time spent up to now is 144.8 secs + + Computing kpt #: 101 of 183 on this pool + total cpu time spent up to now is 146.1 secs + + Computing kpt #: 102 of 183 on this pool + total cpu time spent up to now is 147.4 secs + + Computing kpt #: 103 of 183 on this pool + total cpu time spent up to now is 148.7 secs + + Computing kpt #: 104 of 183 on this pool + total cpu time spent up to now is 150.1 secs + + Computing kpt #: 105 of 183 on this pool + total cpu time spent up to now is 151.4 secs + + Computing kpt #: 106 of 183 on this pool + total cpu time spent up to now is 152.9 secs + + Computing kpt #: 107 of 183 on this pool + total cpu time spent up to now is 154.4 secs + + Computing kpt #: 108 of 183 on this pool + total cpu time spent up to now is 155.9 secs + + Computing kpt #: 109 of 183 on this pool + total cpu time spent up to now is 157.1 secs + + Computing kpt #: 110 of 183 on this pool + total cpu time spent up to now is 158.5 secs + + Computing kpt #: 111 of 183 on this pool + total cpu time spent up to now is 159.8 secs + + Computing kpt #: 112 of 183 on this pool + total cpu time spent up to now is 161.1 secs + + Computing kpt #: 113 of 183 on this pool + total cpu time spent up to now is 162.6 secs + + Computing kpt #: 114 of 183 on this pool + total cpu time spent up to now is 164.0 secs + + Computing kpt #: 115 of 183 on this pool + total cpu time spent up to now is 165.3 secs + + Computing kpt #: 116 of 183 on this pool + total cpu time spent up to now is 166.8 secs + + Computing kpt #: 117 of 183 on this pool + total cpu time spent up to now is 168.2 secs + + Computing kpt #: 118 of 183 on this pool + total cpu time spent up to now is 169.9 secs + + Computing kpt #: 119 of 183 on this pool + total cpu time spent up to now is 171.2 secs + + Computing kpt #: 120 of 183 on this pool + total cpu time spent up to now is 172.6 secs + + Computing kpt #: 121 of 183 on this pool + total cpu time spent up to now is 173.9 secs + + Computing kpt #: 122 of 183 on this pool + total cpu time spent up to now is 175.5 secs + + Computing kpt #: 123 of 183 on this pool + total cpu time spent up to now is 177.0 secs + + Computing kpt #: 124 of 183 on this pool + total cpu time spent up to now is 178.4 secs + + Computing kpt #: 125 of 183 on this pool + total cpu time spent up to now is 179.8 secs + + Computing kpt #: 126 of 183 on this pool + total cpu time spent up to now is 181.2 secs + + Computing kpt #: 127 of 183 on this pool + total cpu time spent up to now is 182.8 secs + + Computing kpt #: 128 of 183 on this pool + total cpu time spent up to now is 184.2 secs + + Computing kpt #: 129 of 183 on this pool + total cpu time spent up to now is 185.6 secs + + Computing kpt #: 130 of 183 on this pool + total cpu time spent up to now is 187.0 secs + + Computing kpt #: 131 of 183 on this pool + total cpu time spent up to now is 188.4 secs + + Computing kpt #: 132 of 183 on this pool + total cpu time spent up to now is 190.1 secs + + Computing kpt #: 133 of 183 on this pool + total cpu time spent up to now is 191.7 secs + + Computing kpt #: 134 of 183 on this pool + total cpu time spent up to now is 193.1 secs + + Computing kpt #: 135 of 183 on this pool + total cpu time spent up to now is 194.6 secs + + Computing kpt #: 136 of 183 on this pool + total cpu time spent up to now is 196.2 secs + + Computing kpt #: 137 of 183 on this pool + total cpu time spent up to now is 197.7 secs + + Computing kpt #: 138 of 183 on this pool + total cpu time spent up to now is 199.1 secs + + Computing kpt #: 139 of 183 on this pool + total cpu time spent up to now is 200.6 secs + + Computing kpt #: 140 of 183 on this pool + total cpu time spent up to now is 202.0 secs + + Computing kpt #: 141 of 183 on this pool + total cpu time spent up to now is 203.6 secs + + Computing kpt #: 142 of 183 on this pool + total cpu time spent up to now is 205.0 secs + + Computing kpt #: 143 of 183 on this pool + total cpu time spent up to now is 206.5 secs + + Computing kpt #: 144 of 183 on this pool + total cpu time spent up to now is 207.9 secs + + Computing kpt #: 145 of 183 on this pool + total cpu time spent up to now is 209.5 secs + + Computing kpt #: 146 of 183 on this pool + total cpu time spent up to now is 211.0 secs + + Computing kpt #: 147 of 183 on this pool + total cpu time spent up to now is 212.7 secs + + Computing kpt #: 148 of 183 on this pool + total cpu time spent up to now is 214.1 secs + + Computing kpt #: 149 of 183 on this pool + total cpu time spent up to now is 215.5 secs + + Computing kpt #: 150 of 183 on this pool + total cpu time spent up to now is 216.9 secs + + Computing kpt #: 151 of 183 on this pool + total cpu time spent up to now is 218.5 secs + + Computing kpt #: 152 of 183 on this pool + total cpu time spent up to now is 219.9 secs + + Computing kpt #: 153 of 183 on this pool + total cpu time spent up to now is 221.3 secs + + Computing kpt #: 154 of 183 on this pool + total cpu time spent up to now is 222.7 secs + + Computing kpt #: 155 of 183 on this pool + total cpu time spent up to now is 224.2 secs + + Computing kpt #: 156 of 183 on this pool + total cpu time spent up to now is 225.7 secs + + Computing kpt #: 157 of 183 on this pool + total cpu time spent up to now is 227.1 secs + + Computing kpt #: 158 of 183 on this pool + total cpu time spent up to now is 228.5 secs + + Computing kpt #: 159 of 183 on this pool + total cpu time spent up to now is 229.9 secs + + Computing kpt #: 160 of 183 on this pool + total cpu time spent up to now is 231.3 secs + + Computing kpt #: 161 of 183 on this pool + total cpu time spent up to now is 232.7 secs + + Computing kpt #: 162 of 183 on this pool + total cpu time spent up to now is 233.9 secs + + Computing kpt #: 163 of 183 on this pool + total cpu time spent up to now is 235.3 secs + + Computing kpt #: 164 of 183 on this pool + total cpu time spent up to now is 236.6 secs + + Computing kpt #: 165 of 183 on this pool + total cpu time spent up to now is 237.9 secs + + Computing kpt #: 166 of 183 on this pool + total cpu time spent up to now is 239.3 secs + + Computing kpt #: 167 of 183 on this pool + total cpu time spent up to now is 240.8 secs + + Computing kpt #: 168 of 183 on this pool + total cpu time spent up to now is 242.2 secs + + Computing kpt #: 169 of 183 on this pool + total cpu time spent up to now is 243.8 secs + + Computing kpt #: 170 of 183 on this pool + total cpu time spent up to now is 245.2 secs + + Computing kpt #: 171 of 183 on this pool + total cpu time spent up to now is 246.5 secs + + Computing kpt #: 172 of 183 on this pool + total cpu time spent up to now is 248.0 secs + + Computing kpt #: 173 of 183 on this pool + total cpu time spent up to now is 249.3 secs + + Computing kpt #: 174 of 183 on this pool + total cpu time spent up to now is 250.6 secs + + Computing kpt #: 175 of 183 on this pool + total cpu time spent up to now is 252.0 secs + + Computing kpt #: 176 of 183 on this pool + total cpu time spent up to now is 253.4 secs + + Computing kpt #: 177 of 183 on this pool + total cpu time spent up to now is 255.0 secs + + Computing kpt #: 178 of 183 on this pool + total cpu time spent up to now is 256.5 secs + + Computing kpt #: 179 of 183 on this pool + total cpu time spent up to now is 258.0 secs + + Computing kpt #: 180 of 183 on this pool + total cpu time spent up to now is 259.2 secs + + Computing kpt #: 181 of 183 on this pool + total cpu time spent up to now is 260.6 secs + + Computing kpt #: 182 of 183 on this pool + total cpu time spent up to now is 262.0 secs + + Computing kpt #: 183 of 183 on this pool + total cpu time spent up to now is 263.1 secs + + ethr = 5.56E-11, avg # of iterations = 68.7 + + total cpu time spent up to now is 263.1 secs + + End of band structure calculation + + 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 =-0.1111 0.1111-0.1111 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + k =-0.2222 0.2222-0.2222 ( 2998 PWs) bands (ev): + + -8.2413 -8.1955 -8.1955 -8.1262 -8.1262 -5.6119 2.8727 5.9946 + 5.9946 8.0510 11.0612 11.0612 12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k =-0.3333 0.3333-0.3333 ( 2992 PWs) bands (ev): + + -8.2671 -8.1893 -8.1893 -8.1244 -8.1244 -5.0182 1.1684 5.6497 + 5.6497 7.7276 11.2344 11.2344 13.7479 15.2501 16.2463 16.2463 + 20.0186 23.1377 23.1377 23.9640 24.6072 24.6072 27.4956 33.3945 + 33.8695 + + k =-0.4444 0.4444-0.4444 ( 3007 PWs) bands (ev): + + -8.2827 -8.1861 -8.1861 -8.1223 -8.1223 -4.4874 0.0650 5.4598 + 5.4598 7.5313 11.1773 11.1773 14.2305 16.4141 17.8757 17.8757 + 19.5115 20.5357 20.5357 25.1742 27.6103 27.6103 29.1782 31.0932 + 31.0932 + + k =-0.5556 0.5556-0.5556 ( 3007 PWs) bands (ev): + + -8.2827 -8.1861 -8.1861 -8.1223 -8.1223 -4.4874 0.0650 5.4598 + 5.4598 7.5313 11.1773 11.1773 14.2305 16.4141 17.8757 17.8757 + 19.5115 20.5357 20.5357 25.1742 27.6103 27.6103 29.1782 31.0932 + 31.0932 + + k =-0.6667 0.6667-0.6667 ( 2992 PWs) bands (ev): + + -8.2671 -8.1893 -8.1893 -8.1244 -8.1244 -5.0182 1.1684 5.6497 + 5.6497 7.7276 11.2344 11.2344 13.7479 15.2501 16.2463 16.2463 + 20.0186 23.1377 23.1377 23.9640 24.6072 24.6072 27.4956 33.3945 + 33.8695 + + k =-0.7778 0.7778-0.7778 ( 2998 PWs) bands (ev): + + -8.2413 -8.1955 -8.1955 -8.1262 -8.1262 -5.6119 2.8727 5.9946 + 5.9946 8.0510 11.0612 11.0612 12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k =-0.8889 0.8889-0.8889 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + k = 0.1111 0.1111 0.1111 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + k = 0.0000 0.2222 0.0000 ( 2995 PWs) bands (ev): + + -8.2223 -8.1995 -8.1995 -8.1288 -8.1248 -5.9758 4.8058 6.0296 + 6.0296 8.7284 9.6958 11.0668 11.0668 14.7639 15.1901 16.9305 + 18.5509 18.5509 19.2562 22.8112 29.1548 29.1548 30.1428 30.7851 + 33.2418 + + k =-0.1111 0.3333-0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.2222 0.4444-0.2222 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k =-0.3333 0.5556-0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.4444 0.6667-0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k =-0.5556 0.7778-0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k =-0.6667 0.8889-0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k =-0.7778 1.0000-0.7778 ( 3008 PWs) bands (ev): + + -8.2321 -8.1990 -8.1958 -8.1283 -8.1251 -5.7896 3.7681 5.4381 + 6.3640 8.7202 10.4887 10.6555 11.7390 14.9510 15.6708 16.0098 + 18.4469 19.0927 21.4921 23.7208 26.1888 28.8023 29.7645 30.3065 + 31.4866 + + k = 0.2222 0.2222 0.2222 ( 2998 PWs) bands (ev): + + -8.2413 -8.1955 -8.1955 -8.1262 -8.1262 -5.6119 2.8727 5.9946 + 5.9946 8.0510 11.0612 11.0612 12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k = 0.1111 0.3333 0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k = 0.0000 0.4444 0.0000 ( 3006 PWs) bands (ev): + + -8.2593 -8.1851 -8.1851 -8.1359 -8.1206 -5.4244 2.9176 5.0918 + 5.0918 8.6644 9.8596 12.7134 12.7134 13.7654 17.3395 17.5485 + 19.8430 19.8430 20.4591 25.7767 25.7767 26.8509 27.3333 27.5430 + 33.7561 + + k =-0.1111 0.5556-0.1111 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k =-0.2222 0.6667-0.2222 ( 3022 PWs) bands (ev): + + -8.2905 -8.1771 -8.1728 -8.1369 -8.1182 -4.4011 0.6595 3.7455 + 4.6239 8.7917 10.8948 12.4205 13.2566 16.9475 18.3894 19.0304 + 19.7279 20.5005 23.2553 24.0919 26.0978 26.5314 27.8987 28.8979 + 29.6912 + + k =-0.3333 0.7778-0.3333 ( 3010 PWs) bands (ev): + + -8.2941 -8.1782 -8.1725 -8.1321 -8.1209 -4.0464 0.0691 3.2423 + 4.7592 8.8516 11.5528 12.8908 13.4287 16.0386 17.5196 18.5788 + 20.3265 21.6169 24.3770 25.0395 26.6656 26.9338 28.4254 28.7332 + 29.9635 + + k =-0.4444 0.8889-0.4444 ( 3023 PWs) bands (ev): + + -8.2879 -8.1805 -8.1764 -8.1273 -8.1257 -4.2600 0.4253 3.1155 + 5.1183 9.0876 11.7001 12.4579 13.5824 15.6359 15.9635 18.7410 + 20.8345 22.2843 23.8602 24.1526 26.0548 27.7284 29.1439 29.7416 + 29.9176 + + k =-0.5556 1.0000-0.5556 ( 3024 PWs) bands (ev): + + -8.2739 -8.1840 -8.1839 -8.1288 -8.1244 -4.8065 1.3453 3.5540 + 5.6053 9.3043 11.7795 11.8077 12.1347 14.6870 17.3475 18.4937 + 20.0552 20.3343 22.9320 25.6489 26.3445 26.9470 27.7954 28.8766 + 29.5564 + + k =-0.6667 1.1111-0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k = 0.3333 0.3333 0.3333 ( 2992 PWs) bands (ev): + + -8.2671 -8.1893 -8.1893 -8.1244 -8.1244 -5.0182 1.1684 5.6497 + 5.6497 7.7276 11.2344 11.2344 13.7479 15.2501 16.2463 16.2463 + 20.0186 23.1377 23.1377 23.9640 24.6072 24.6072 27.4956 33.3945 + 33.8695 + + k = 0.2222 0.4444 0.2222 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k = 0.1111 0.5556 0.1111 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k = 0.0000 0.6667 0.0000 ( 3042 PWs) bands (ev): + + -8.2941 -8.1683 -8.1683 -8.1450 -8.1158 -4.6070 1.2008 4.3403 + 4.3403 8.0548 9.1332 14.6002 14.6002 15.1434 18.5577 19.6105 + 21.9758 21.9758 22.3199 22.8037 22.8037 24.7730 25.1296 31.3446 + 31.9421 + + k =-0.1111 0.7778-0.1111 ( 3015 PWs) bands (ev): + + -8.3042 -8.1650 -8.1629 -8.1460 -8.1149 -4.1282 0.4341 3.7041 + 4.1721 8.2510 9.2111 14.3671 15.0120 17.0905 19.4202 19.4341 + 20.7481 21.4615 22.7537 23.7498 24.7545 24.8718 25.7637 28.6038 + 30.7859 + + k =-0.2222 0.8889-0.2222 ( 3029 PWs) bands (ev): + + -8.3051 -8.1687 -8.1625 -8.1415 -8.1175 -3.7736 -0.0118 2.8986 + 4.2694 8.4138 10.7020 14.0339 14.6138 16.2449 17.8726 20.1857 + 21.3140 21.9436 24.1113 25.0025 25.0118 26.4470 26.5318 28.7358 + 29.5907 + + k =-0.3333 1.0000-0.3333 ( 3024 PWs) bands (ev): + + -8.2983 -8.1748 -8.1674 -8.1344 -8.1223 -3.8473 0.0967 2.5672 + 4.6131 8.7307 12.4038 13.7407 14.0807 14.2362 16.2361 20.8143 + 21.2780 22.7598 24.1024 24.8110 25.4406 27.3079 28.2331 29.2162 + 29.3909 + + k =-0.4444 1.1111-0.4444 ( 3023 PWs) bands (ev): + + -8.2879 -8.1805 -8.1764 -8.1273 -8.1257 -4.2600 0.4253 3.1155 + 5.1183 9.0876 11.7001 12.4579 13.5824 15.6359 15.9635 18.7410 + 20.8345 22.2843 23.8602 24.1526 26.0548 27.7284 29.1439 29.7416 + 29.9176 + + k =-0.5556 1.2222-0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k = 0.4444 0.4444 0.4444 ( 3007 PWs) bands (ev): + + -8.2827 -8.1861 -8.1861 -8.1223 -8.1223 -4.4874 0.0650 5.4598 + 5.4598 7.5313 11.1773 11.1773 14.2305 16.4141 17.8757 17.8757 + 19.5115 20.5357 20.5357 25.1742 27.6103 27.6103 29.1782 31.0932 + 31.0932 + + k = 0.3333 0.5556 0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k = 0.2222 0.6667 0.2222 ( 3022 PWs) bands (ev): + + -8.2905 -8.1771 -8.1728 -8.1369 -8.1182 -4.4011 0.6595 3.7455 + 4.6239 8.7917 10.8948 12.4205 13.2566 16.9475 18.3894 19.0304 + 19.7279 20.5005 23.2553 24.0919 26.0978 26.5314 27.8987 28.8979 + 29.6912 + + k = 0.1111 0.7778 0.1111 ( 3015 PWs) bands (ev): + + -8.3042 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( 3010 PWs) bands (ev): + + -8.2941 -8.1782 -8.1725 -8.1321 -8.1209 -4.0464 0.0691 3.2423 + 4.7592 8.8516 11.5528 12.8908 13.4287 16.0386 17.5196 18.5788 + 20.3265 21.6169 24.3770 25.0395 26.6656 26.9338 28.4254 28.7332 + 29.9635 + + k =-0.4444 1.3333-0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k = 0.5556 0.5556 0.5556 ( 3007 PWs) bands (ev): + + -8.2827 -8.1861 -8.1861 -8.1223 -8.1223 -4.4874 0.0650 5.4598 + 5.4598 7.5313 11.1773 11.1773 14.2305 16.4141 17.8757 17.8757 + 19.5115 20.5357 20.5357 25.1742 27.6103 27.6103 29.1782 31.0932 + 31.0932 + + k = 0.4444 0.6667 0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k = 0.3333 0.7778 0.3333 ( 3010 PWs) bands (ev): + + -8.2941 -8.1782 -8.1725 -8.1321 -8.1209 -4.0464 0.0691 3.2423 + 4.7592 8.8516 11.5528 12.8908 13.4287 16.0386 17.5196 18.5788 + 20.3265 21.6169 24.3770 25.0395 26.6656 26.9338 28.4254 28.7332 + 29.9635 + + k = 0.2222 0.8889 0.2222 ( 3029 PWs) bands (ev): + + -8.3051 -8.1687 -8.1625 -8.1415 -8.1175 -3.7736 -0.0118 2.8986 + 4.2694 8.4138 10.7020 14.0339 14.6138 16.2449 17.8726 20.1857 + 21.3140 21.9436 24.1113 25.0025 25.0118 26.4470 26.5318 28.7358 + 29.5907 + + k = 0.1111 1.0000 0.1111 ( 3014 PWs) bands (ev): + + -8.3138 -8.1599 -8.1569 -8.1487 -8.1137 -3.6476 -0.2258 3.4383 + 3.9740 8.1001 8.8728 15.9039 16.1273 16.9715 18.8355 19.7075 + 21.2140 21.5390 23.0227 24.7080 24.9236 26.7757 26.8154 27.1578 + 27.4240 + + k = 0.0000 1.1111 0.0000 ( 3010 PWs) bands (ev): + + -8.3140 -8.1570 -8.1570 -8.1514 -8.1126 -3.8072 -0.0575 3.9393 + 3.9393 7.8846 8.3105 16.3626 16.3626 17.0378 19.8036 20.0740 + 20.4584 20.4584 22.6452 24.8600 24.9366 24.9366 25.6393 28.0646 + 28.5658 + + k =-0.1111 1.2222-0.1111 ( 3015 PWs) bands (ev): + + -8.3042 -8.1650 -8.1629 -8.1460 -8.1149 -4.1282 0.4341 3.7041 + 4.1721 8.2510 9.2111 14.3671 15.0120 17.0905 19.4202 19.4341 + 20.7481 21.4615 22.7537 23.7498 24.7545 24.8718 25.7637 28.6038 + 30.7859 + + k =-0.2222 1.3333-0.2222 ( 3022 PWs) bands (ev): + + -8.2905 -8.1771 -8.1728 -8.1369 -8.1182 -4.4011 0.6595 3.7455 + 4.6239 8.7917 10.8948 12.4205 13.2566 16.9475 18.3894 19.0304 + 19.7279 20.5005 23.2553 24.0919 26.0978 26.5314 27.8987 28.8979 + 29.6912 + + k =-0.3333 1.4444-0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k = 0.6667 0.6667 0.6667 ( 2992 PWs) bands (ev): + + -8.2671 -8.1893 -8.1893 -8.1244 -8.1244 -5.0182 1.1684 5.6497 + 5.6497 7.7276 11.2344 11.2344 13.7479 15.2501 16.2463 16.2463 + 20.0186 23.1377 23.1377 23.9640 24.6072 24.6072 27.4956 33.3945 + 33.8695 + + k = 0.5556 0.7778 0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k = 0.4444 0.8889 0.4444 ( 3023 PWs) bands (ev): + + -8.2879 -8.1805 -8.1764 -8.1273 -8.1257 -4.2600 0.4253 3.1155 + 5.1183 9.0876 11.7001 12.4579 13.5824 15.6359 15.9635 18.7410 + 20.8345 22.2843 23.8602 24.1526 26.0548 27.7284 29.1439 29.7416 + 29.9176 + + k = 0.3333 1.0000 0.3333 ( 3024 PWs) bands (ev): + + -8.2983 -8.1748 -8.1674 -8.1344 -8.1223 -3.8473 0.0967 2.5672 + 4.6131 8.7307 12.4038 13.7407 14.0807 14.2362 16.2361 20.8143 + 21.2780 22.7598 24.1024 24.8110 25.4406 27.3079 28.2331 29.2162 + 29.3909 + + k = 0.2222 1.1111 0.2222 ( 3029 PWs) bands (ev): + + -8.3051 -8.1687 -8.1625 -8.1415 -8.1175 -3.7736 -0.0118 2.8986 + 4.2694 8.4138 10.7020 14.0339 14.6138 16.2449 17.8726 20.1857 + 21.3140 21.9436 24.1113 25.0025 25.0118 26.4470 26.5318 28.7358 + 29.5907 + + k = 0.1111 1.2222 0.1111 ( 3015 PWs) bands (ev): + + -8.3042 -8.1650 -8.1629 -8.1460 -8.1149 -4.1282 0.4341 3.7041 + 4.1721 8.2510 9.2111 14.3671 15.0120 17.0905 19.4202 19.4341 + 20.7481 21.4615 22.7537 23.7498 24.7545 24.8718 25.7637 28.6038 + 30.7859 + + k = 0.0000 1.3333 0.0000 ( 3042 PWs) bands (ev): + + -8.2941 -8.1683 -8.1683 -8.1450 -8.1158 -4.6070 1.2008 4.3403 + 4.3403 8.0548 9.1332 14.6002 14.6002 15.1434 18.5577 19.6105 + 21.9758 21.9758 22.3199 22.8037 22.8037 24.7730 25.1296 31.3446 + 31.9421 + + k =-0.1111 1.4444-0.1111 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k =-0.2222 1.5556-0.2222 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k = 0.7778 0.7778 0.7778 ( 2998 PWs) bands (ev): + + -8.2413 -8.1955 -8.1955 -8.1262 -8.1262 -5.6119 2.8727 5.9946 + 5.9946 8.0510 11.0612 11.0612 12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k = 0.6667 0.8889 0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k = 0.5556 1.0000 0.5556 ( 3024 PWs) bands (ev): + + -8.2739 -8.1840 -8.1839 -8.1288 -8.1244 -4.8065 1.3453 3.5540 + 5.6053 9.3043 11.7795 11.8077 12.1347 14.6870 17.3475 18.4937 + 20.0552 20.3343 22.9320 25.6489 26.3445 26.9470 27.7954 28.8766 + 29.5564 + + k = 0.4444 1.1111 0.4444 ( 3023 PWs) bands (ev): + + -8.2879 -8.1805 -8.1764 -8.1273 -8.1257 -4.2600 0.4253 3.1155 + 5.1183 9.0876 11.7001 12.4579 13.5824 15.6359 15.9635 18.7410 + 20.8345 22.2843 23.8602 24.1526 26.0548 27.7284 29.1439 29.7416 + 29.9176 + + k = 0.3333 1.2222 0.3333 ( 3010 PWs) bands (ev): + + -8.2941 -8.1782 -8.1725 -8.1321 -8.1209 -4.0464 0.0691 3.2423 + 4.7592 8.8516 11.5528 12.8908 13.4287 16.0386 17.5196 18.5788 + 20.3265 21.6169 24.3770 25.0395 26.6656 26.9338 28.4254 28.7332 + 29.9635 + + k = 0.2222 1.3333 0.2222 ( 3022 PWs) bands (ev): + + -8.2905 -8.1771 -8.1728 -8.1369 -8.1182 -4.4011 0.6595 3.7455 + 4.6239 8.7917 10.8948 12.4205 13.2566 16.9475 18.3894 19.0304 + 19.7279 20.5005 23.2553 24.0919 26.0978 26.5314 27.8987 28.8979 + 29.6912 + + k = 0.1111 1.4444 0.1111 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k = 0.0000 1.5556 0.0000 ( 3006 PWs) bands (ev): + + -8.2593 -8.1851 -8.1851 -8.1359 -8.1206 -5.4244 2.9176 5.0918 + 5.0918 8.6644 9.8596 12.7134 12.7134 13.7654 17.3395 17.5485 + 19.8430 19.8430 20.4591 25.7767 25.7767 26.8509 27.3333 27.5430 + 33.7561 + + k =-0.1111 1.6667-0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k = 0.8889 0.8889 0.8889 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + k = 0.7778 1.0000 0.7778 ( 3008 PWs) bands (ev): + + -8.2321 -8.1990 -8.1958 -8.1283 -8.1251 -5.7896 3.7681 5.4381 + 6.3640 8.7202 10.4887 10.6555 11.7390 14.9510 15.6708 16.0098 + 18.4469 19.0927 21.4921 23.7208 26.1888 28.8023 29.7645 30.3065 + 31.4866 + + k = 0.6667 1.1111 0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k = 0.5556 1.2222 0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k = 0.4444 1.3333 0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k = 0.3333 1.4444 0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k = 0.2222 1.5556 0.2222 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k = 0.1111 1.6667 0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k = 0.0000 1.7778 0.0000 ( 2995 PWs) bands (ev): + + -8.2223 -8.1995 -8.1995 -8.1288 -8.1248 -5.9758 4.8058 6.0296 + 6.0296 8.7284 9.6958 11.0668 11.0668 14.7639 15.1901 16.9305 + 18.5509 18.5509 19.2562 22.8112 29.1548 29.1548 30.1428 30.7851 + 33.2418 + + k =-0.1111-0.1111 0.1111 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + k =-0.2222 0.0000 0.0000 ( 2995 PWs) bands (ev): + + -8.2223 -8.1995 -8.1995 -8.1288 -8.1248 -5.9758 4.8058 6.0296 + 6.0296 8.7284 9.6958 11.0668 11.0668 14.7639 15.1901 16.9305 + 18.5509 18.5509 19.2562 22.8112 29.1548 29.1548 30.1428 30.7851 + 33.2418 + + k =-0.3333 0.1111-0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.4444 0.2222-0.2222 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k =-0.5556 0.3333-0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.6667 0.4444-0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k =-0.7778 0.5556-0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k =-0.8889 0.6667-0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k =-1.0000 0.7778-0.7778 ( 3008 PWs) bands (ev): + + -8.2321 -8.1990 -8.1958 -8.1283 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9.0481 9.7833 12.5445 14.5108 16.1086 18.7031 19.1637 + 20.6227 21.0690 22.9622 23.1004 25.0259 25.2049 27.5576 30.3531 + 30.6723 + + k =-0.3333 0.7778-0.1111 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k =-0.4444 0.8889-0.2222 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k =-0.5556 1.0000-0.3333 ( 3027 PWs) bands (ev): + + -8.2911 -8.1796 -8.1710 -8.1329 -8.1225 -4.1870 0.5054 2.9520 + 4.6375 9.8710 11.2859 11.7376 14.2484 15.4453 16.6444 20.0992 + 20.3917 21.7180 23.6513 24.6303 25.9557 27.6247 28.7970 29.1011 + 29.4061 + + k =-0.6667 1.1111-0.4444 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 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1.1111-0.2222 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k =-0.5556 1.2222-0.3333 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k = 0.4444 0.4444 0.6667 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k = 0.3333 0.5556 0.5556 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k = 0.2222 0.6667 0.4444 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k = 0.1111 0.7778 0.3333 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k = 0.0000 0.8889 0.2222 ( 3021 PWs) bands (ev): + + -8.3092 -8.1643 -8.1596 -8.1454 -8.1153 -3.7631 -0.0275 3.4805 + 3.6976 8.8261 9.1701 14.2177 15.7785 17.1281 18.8227 19.8947 + 20.6654 22.3125 23.3074 23.9001 24.8594 26.4953 26.8404 27.6464 + 27.8145 + + k =-0.1111 1.0000 0.1111 ( 3014 PWs) bands (ev): + + -8.3138 -8.1599 -8.1569 -8.1487 -8.1137 -3.6476 -0.2258 3.4383 + 3.9740 8.1001 8.8728 15.9039 16.1273 16.9715 18.8355 19.7075 + 21.2140 21.5390 23.0227 24.7080 24.9236 26.7757 26.8154 27.1578 + 27.4240 + + k =-0.2222 1.1111-0.0000 ( 3021 PWs) bands (ev): + + -8.3092 -8.1643 -8.1596 -8.1454 -8.1153 -3.7631 -0.0275 3.4805 + 3.6976 8.8261 9.1701 14.2177 15.7785 17.1281 18.8227 19.8947 + 20.6654 22.3125 23.3074 23.9001 24.8594 26.4953 26.8404 27.6464 + 27.8145 + + k =-0.3333 1.2222-0.1111 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k =-0.4444 1.3333-0.2222 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k = 0.5556 0.5556 0.7778 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k = 0.4444 0.6667 0.6667 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k = 0.3333 0.7778 0.5556 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k = 0.2222 0.8889 0.4444 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k = 0.1111 1.0000 0.3333 ( 3023 PWs) bands (ev): + + -8.3058 -8.1701 -8.1603 -8.1406 -8.1187 -3.6397 -0.1046 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PWs) bands (ev): + + -8.2911 -8.1796 -8.1710 -8.1329 -8.1225 -4.1870 0.5054 2.9520 + 4.6375 9.8710 11.2859 11.7376 14.2484 15.4453 16.6444 20.0992 + 20.3917 21.7180 23.6513 24.6303 25.9557 27.6247 28.7970 29.1011 + 29.4061 + + k = 0.2222 1.1111 0.4444 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k = 0.1111 1.2222 0.3333 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k = 0.0000 1.3333 0.2222 ( 3005 PWs) bands (ev): + + -8.2918 -8.1739 -8.1698 -8.1408 -8.1173 -4.4890 0.9802 3.7752 + 4.4082 9.0481 9.7833 12.5445 14.5108 16.1086 18.7031 19.1637 + 20.6227 21.0690 22.9622 23.1004 25.0259 25.2049 27.5576 30.3531 + 30.6723 + 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12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k =-0.3333-0.1111 0.1111 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.4444 0.0000 0.0000 ( 3006 PWs) bands (ev): + + -8.2593 -8.1851 -8.1851 -8.1359 -8.1206 -5.4244 2.9176 5.0918 + 5.0918 8.6644 9.8596 12.7134 12.7134 13.7654 17.3395 17.5485 + 19.8430 19.8430 20.4591 25.7767 25.7767 26.8509 27.3333 27.5430 + 33.7561 + + k =-0.5556 0.1111-0.1111 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k =-0.6667 0.2222-0.2222 ( 3022 PWs) bands (ev): + + -8.2905 -8.1771 -8.1728 -8.1369 -8.1182 -4.4011 0.6595 3.7455 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(ev): + + -8.2619 -8.1876 -8.1852 -8.1332 -8.1215 -5.2607 2.3274 4.4838 + 5.5001 9.4871 9.9287 11.9840 12.4299 14.6851 17.0202 17.5013 + 19.2474 20.6541 23.0770 23.1836 25.9030 27.2160 27.4375 30.0363 + 30.3928 + + k =-0.5556 0.3333-0.1111 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-0.6667 0.4444-0.2222 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.7778 0.5556-0.3333 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.8889 0.6667-0.4444 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-1.0000 0.7778-0.5556 ( 2998 PWs) bands (ev): + + -8.2619 -8.1876 -8.1852 -8.1332 -8.1215 -5.2607 2.3274 4.4838 + 5.5001 9.4871 9.9287 11.9840 12.4299 14.6851 17.0202 17.5013 + 19.2474 20.6541 23.0770 23.1836 25.9030 27.2160 27.4375 30.0363 + 30.3928 + + k = 0.0000 0.0000 0.4444 ( 3006 PWs) bands (ev): + + -8.2593 -8.1851 -8.1851 -8.1359 -8.1206 -5.4244 2.9176 5.0918 + 5.0918 8.6644 9.8596 12.7134 12.7134 13.7654 17.3395 17.5485 + 19.8430 19.8430 20.4591 25.7767 25.7767 26.8509 27.3333 27.5430 + 33.7561 + + k =-0.1111 0.1111 0.3333 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.2222 0.2222 0.2222 ( 2998 PWs) bands (ev): + + -8.2413 -8.1955 -8.1955 -8.1262 -8.1262 -5.6119 2.8727 5.9946 + 5.9946 8.0510 11.0612 11.0612 12.0242 15.5186 15.5186 15.5461 + 17.9429 21.7564 21.7564 24.4908 26.3611 26.3729 26.3729 33.3877 + 33.3877 + + k =-0.3333 0.3333 0.1111 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k =-0.4444 0.4444 0.0000 ( 3024 PWs) bands (ev): + + -8.2739 -8.1840 -8.1839 -8.1288 -8.1244 -4.8065 1.3453 3.5540 + 5.6053 9.3043 11.7795 11.8077 12.1347 14.6870 17.3475 18.4937 + 20.0552 20.3343 22.9320 25.6489 26.3445 26.9470 27.7954 28.8766 + 29.5564 + + k =-0.5556 0.5556-0.1111 ( 3023 PWs) bands (ev): + + -8.2879 -8.1805 -8.1764 -8.1273 -8.1257 -4.2600 0.4253 3.1155 + 5.1183 9.0876 11.7001 12.4579 13.5824 15.6359 15.9635 18.7410 + 20.8345 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PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.6667 0.4444 0.2222 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.7778 0.5556 0.1111 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k =-0.8889 0.6667-0.0000 ( 3023 PWs) bands (ev): + + -8.3058 -8.1701 -8.1603 -8.1406 -8.1187 -3.6397 -0.1046 2.8670 + 3.7784 9.1751 10.7288 13.6824 13.9745 16.7414 18.2788 20.0778 + 21.3218 23.1822 23.5323 24.8617 25.1782 26.1292 26.3285 29.1078 + 29.7406 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3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-1.4444 0.3333 0.3333 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.4444-0.4444 1.3333 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k =-0.5556-0.3333 1.2222 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.6667-0.2222 1.1111 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k =-0.7778-0.1111 1.0000 ( 3021 PWs) bands (ev): + + -8.3092 -8.1643 -8.1596 -8.1454 -8.1153 -3.7631 -0.0275 3.4805 + 3.6976 8.8261 9.1701 14.2177 15.7785 17.1281 18.8227 19.8947 + 20.6654 22.3125 23.3074 23.9001 24.8594 26.4953 26.8404 27.6464 + 27.8145 + + k =-0.8889-0.0000 0.8889 ( 3014 PWs) bands (ev): + + -8.3138 -8.1599 -8.1569 -8.1487 -8.1137 -3.6476 -0.2258 3.4383 + 3.9740 8.1001 8.8728 15.9039 16.1273 16.9715 18.8355 19.7075 + 21.2140 21.5390 23.0227 24.7080 24.9236 26.7757 26.8154 27.1578 + 27.4240 + + k =-1.0000 0.1111 0.7778 ( 3021 PWs) bands (ev): + + -8.3092 -8.1643 -8.1596 -8.1454 -8.1153 -3.7631 -0.0275 3.4805 + 3.6976 8.8261 9.1701 14.2177 15.7785 17.1281 18.8227 19.8947 + 20.6654 22.3125 23.3074 23.9001 24.8594 26.4953 26.8404 27.6464 + 27.8145 + + k =-1.1111 0.2222 0.6667 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k =-1.2222 0.3333 0.5556 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-1.3333 0.4444 0.4444 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k =-0.3333-0.3333 1.4444 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.4444-0.2222 1.3333 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.5556-0.1111 1.2222 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k =-0.6667-0.0000 1.1111 ( 3023 PWs) bands (ev): + + -8.3058 -8.1701 -8.1603 -8.1406 -8.1187 -3.6397 -0.1046 2.8670 + 3.7784 9.1751 10.7288 13.6824 13.9745 16.7414 18.2788 20.0778 + 21.3218 23.1822 23.5323 24.8617 25.1782 26.1292 26.3285 29.1078 + 29.7406 + + k =-0.7778 0.1111 1.0000 ( 3021 PWs) bands (ev): + + -8.3092 -8.1643 -8.1596 -8.1454 -8.1153 -3.7631 -0.0275 3.4805 + 3.6976 8.8261 9.1701 14.2177 15.7785 17.1281 18.8227 19.8947 + 20.6654 22.3125 23.3074 23.9001 24.8594 26.4953 26.8404 27.6464 + 27.8145 + + k =-0.8889 0.2222 0.8889 ( 3015 PWs) bands (ev): + + -8.3042 -8.1650 -8.1629 -8.1460 -8.1149 -4.1282 0.4341 3.7041 + 4.1721 8.2510 9.2111 14.3671 15.0120 17.0905 19.4202 19.4341 + 20.7481 21.4615 22.7537 23.7498 24.7545 24.8718 25.7637 28.6038 + 30.7859 + + k =-1.0000 0.3333 0.7778 ( 3005 PWs) bands (ev): + + -8.2918 -8.1739 -8.1698 -8.1408 -8.1173 -4.4890 0.9802 3.7752 + 4.4082 9.0481 9.7833 12.5445 14.5108 16.1086 18.7031 19.1637 + 20.6227 21.0690 22.9622 23.1004 25.0259 25.2049 27.5576 30.3531 + 30.6723 + + k =-1.1111 0.4444 0.6667 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-1.2222 0.5556 0.5556 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k =-0.2222-0.2222 1.5556 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k =-0.3333-0.1111 1.4444 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-0.4444-0.0000 1.3333 ( 3027 PWs) bands (ev): + + -8.2911 -8.1796 -8.1710 -8.1329 -8.1225 -4.1870 0.5054 2.9520 + 4.6375 9.8710 11.2859 11.7376 14.2484 15.4453 16.6444 20.0992 + 20.3917 21.7180 23.6513 24.6303 25.9557 27.6247 28.7970 29.1011 + 29.4061 + + k =-0.5556 0.1111 1.2222 ( 3022 PWs) bands (ev): + + -8.2980 -8.1769 -8.1660 -8.1343 -8.1220 -3.8465 0.0680 2.7874 + 4.2382 9.5626 11.5313 12.7786 13.9823 15.0635 17.7148 19.9960 + 20.4749 23.3253 23.6263 24.7319 26.2161 26.7434 28.3929 28.7805 + 29.4898 + + k =-0.6667 0.2222 1.1111 ( 3028 PWs) bands (ev): + + -8.2987 -8.1743 -8.1657 -8.1384 -8.1188 -3.9990 0.2620 3.1448 + 4.1384 9.3511 10.8556 12.1684 14.7383 16.1647 18.4113 19.7866 + 20.1047 22.1022 22.9611 24.6935 26.1378 27.2053 27.5340 28.2228 + 29.5025 + + k =-0.7778 0.3333 1.0000 ( 3005 PWs) bands (ev): + + -8.2918 -8.1739 -8.1698 -8.1408 -8.1173 -4.4890 0.9802 3.7752 + 4.4082 9.0481 9.7833 12.5445 14.5108 16.1086 18.7031 19.1637 + 20.6227 21.0690 22.9622 23.1004 25.0259 25.2049 27.5576 30.3531 + 30.6723 + + k =-0.8889 0.4444 0.8889 ( 3011 PWs) bands (ev): + + -8.2778 -8.1788 -8.1773 -8.1386 -8.1185 -4.9668 1.7912 4.4763 + 4.7416 8.7269 9.9126 12.6506 13.3291 15.2824 17.9698 18.2246 + 19.9944 21.5157 22.9126 23.1553 23.4140 27.0251 27.3630 29.2268 + 31.4585 + + k =-1.0000 0.5556 0.7778 ( 2998 PWs) bands (ev): + + -8.2619 -8.1876 -8.1852 -8.1332 -8.1215 -5.2607 2.3274 4.4838 + 5.5001 9.4871 9.9287 11.9840 12.4299 14.6851 17.0202 17.5013 + 19.2474 20.6541 23.0770 23.1836 25.9030 27.2160 27.4375 30.0363 + 30.3928 + + k =-1.1111 0.6667 0.6667 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k =-0.1111-0.1111 1.6667 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.2222-0.0000 1.5556 ( 2998 PWs) bands (ev): + + -8.2619 -8.1876 -8.1852 -8.1332 -8.1215 -5.2607 2.3274 4.4838 + 5.5001 9.4871 9.9287 11.9840 12.4299 14.6851 17.0202 17.5013 + 19.2474 20.6541 23.0770 23.1836 25.9030 27.2160 27.4375 30.0363 + 30.3928 + + k =-0.3333 0.1111 1.4444 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-0.4444 0.2222 1.3333 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.5556 0.3333 1.2222 ( 3021 PWs) bands (ev): + + -8.2900 -8.1814 -8.1753 -8.1298 -8.1217 -4.2031 0.1833 3.5679 + 4.8256 9.3580 10.6767 12.5818 13.7965 15.8627 17.7712 18.0923 + 19.9058 21.7030 23.6634 24.5376 26.6257 27.7591 28.4678 29.4640 + 30.5648 + + k =-0.6667 0.4444 1.1111 ( 3016 PWs) bands (ev): + + -8.2796 -8.1830 -8.1789 -8.1327 -8.1209 -4.6992 1.0997 3.8269 + 5.1135 9.4753 10.6170 11.9416 12.9929 15.6477 17.3479 18.8263 + 19.5312 21.3587 22.9220 23.9841 26.0049 26.4560 28.5162 29.9505 + 30.7009 + + k =-0.7778 0.5556 1.0000 ( 2998 PWs) bands (ev): + + -8.2619 -8.1876 -8.1852 -8.1332 -8.1215 -5.2607 2.3274 4.4838 + 5.5001 9.4871 9.9287 11.9840 12.4299 14.6851 17.0202 17.5013 + 19.2474 20.6541 23.0770 23.1836 25.9030 27.2160 27.4375 30.0363 + 30.3928 + + k =-0.8889 0.6667 0.8889 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-1.0000 0.7778 0.7778 ( 3008 PWs) bands (ev): + + -8.2321 -8.1990 -8.1958 -8.1283 -8.1251 -5.7896 3.7681 5.4381 + 6.3640 8.7202 10.4887 10.6555 11.7390 14.9510 15.6708 16.0098 + 18.4469 19.0927 21.4921 23.7208 26.1888 28.8023 29.7645 30.3065 + 31.4866 + + k = 0.0000 0.0000 1.7778 ( 2995 PWs) bands (ev): + + -8.2223 -8.1995 -8.1995 -8.1288 -8.1248 -5.9758 4.8058 6.0296 + 6.0296 8.7284 9.6958 11.0668 11.0668 14.7639 15.1901 16.9305 + 18.5509 18.5509 19.2562 22.8112 29.1548 29.1548 30.1428 30.7851 + 33.2418 + + k =-0.1111 0.1111 1.6667 ( 2991 PWs) bands (ev): + + -8.2425 -8.1940 -8.1927 -8.1308 -8.1233 -5.6520 3.3245 5.5842 + 5.6121 9.0205 9.8873 11.7421 11.8944 14.3414 16.3091 16.6542 + 18.1865 20.1288 21.2488 24.9257 26.2462 26.2690 29.2618 30.4668 + 31.2164 + + k =-0.2222 0.2222 1.5556 ( 2998 PWs) bands (ev): + + -8.2656 -8.1885 -8.1859 -8.1305 -8.1216 -5.1115 1.6605 5.0929 + 5.2645 8.7533 10.5981 12.0061 12.5391 15.3327 16.4480 17.0733 + 19.5459 22.4509 23.2455 23.4902 24.0297 26.5565 27.8023 30.9204 + 31.1463 + + k =-0.3333 0.3333 1.4444 ( 3021 PWs) bands (ev): + + -8.2824 -8.1850 -8.1823 -8.1275 -8.1208 -4.5263 0.3748 4.6601 + 5.1536 8.5156 10.8183 11.8321 13.7841 15.8877 17.5047 18.4319 + 19.4433 20.3520 23.1763 24.5949 25.5481 27.2495 29.4652 30.9508 + 31.4396 + + k =-0.4444 0.4444 1.3333 ( 3019 PWs) bands (ev): + + -8.2867 -8.1839 -8.1822 -8.1242 -8.1225 -4.3110 -0.0184 4.4249 + 5.2670 8.4424 10.9337 11.5971 14.6157 16.4171 17.5433 17.5453 + 19.7572 21.0049 21.4328 25.5161 27.5895 28.4162 28.7034 30.2220 + 30.8565 + + k =-0.5556 0.5556 1.2222 ( 3018 PWs) bands (ev): + + -8.2768 -8.1854 -8.1852 -8.1261 -8.1232 -4.7092 0.7408 4.4377 + 5.5763 8.5516 11.1774 11.4215 13.7477 15.7270 16.0381 18.5106 + 19.3195 21.8840 23.5917 23.6684 24.8340 26.9120 29.1993 30.9922 + 31.7060 + + k =-0.6667 0.6667 1.1111 ( 3007 PWs) bands (ev): + + -8.2561 -8.1919 -8.1892 -8.1286 -8.1240 -5.3112 2.1878 4.7425 + 6.0014 8.7776 11.1226 11.1694 12.4196 14.7717 16.0209 17.1429 + 18.9481 21.3606 23.0698 23.9544 25.9045 26.7045 26.7512 30.5216 + 31.2819 + + k =-0.7778 0.7778 1.0000 ( 3008 PWs) bands (ev): + + -8.2321 -8.1990 -8.1958 -8.1283 -8.1251 -5.7896 3.7681 5.4381 + 6.3640 8.7202 10.4887 10.6555 11.7390 14.9510 15.6708 16.0098 + 18.4469 19.0927 21.4921 23.7208 26.1888 28.8023 29.7645 30.3065 + 31.4866 + + k =-0.8889 0.8889 0.8889 ( 3008 PWs) bands (ev): + + -8.2160 -8.2022 -8.2022 -8.1266 -8.1266 -6.0240 4.8431 6.3859 + 6.3859 8.0763 10.5622 10.5622 10.5988 14.8568 15.9351 15.9351 + 17.4901 19.4779 19.4779 22.1106 29.4310 29.7357 29.7357 33.0040 + 33.0040 + + Writing all to output data dir ./out/GaAs.save/ : + XML data file, pseudopotentials, collected wavefunctions + + init_run : 0.89s CPU 0.93s WALL ( 1 calls) + electrons : 256.25s CPU 261.88s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.05s CPU 0.05s WALL ( 183 calls) + wfcinit:wfcr : 4.09s CPU 4.22s WALL ( 183 calls) + potinit : 0.15s CPU 0.17s WALL ( 1 calls) + hinit0 : 0.64s CPU 0.65s WALL ( 1 calls) + + Called by electrons: + c_bands : 256.23s CPU 261.86s 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 : 0.03s CPU 0.05s WALL ( 1 calls) + newd : 0.04s CPU 0.04s WALL ( 1 calls) + PAW_pot : 0.05s CPU 0.06s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.08s CPU 0.08s WALL ( 183 calls) + cegterg : 217.99s CPU 223.39s WALL ( 701 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 9.02s CPU 9.21s WALL ( 12572 calls) + cegterg:over : 6.69s CPU 6.86s WALL ( 12389 calls) + cegterg:upda : 3.98s CPU 4.04s WALL ( 12389 calls) + cegterg:last : 9.25s CPU 9.41s WALL ( 8904 calls) + h_psi : 188.43s CPU 193.30s WALL ( 13273 calls) + s_psi : 1.67s CPU 1.71s WALL ( 13273 calls) + g_psi : 1.11s CPU 1.13s WALL ( 12389 calls) + + Called by h_psi: + h_psi:calbec : 3.33s CPU 3.42s WALL ( 13273 calls) + vloc_psi : 182.66s CPU 187.39s WALL ( 13273 calls) + add_vuspsi : 1.88s CPU 1.93s WALL ( 13273 calls) + + General routines + calbec : 3.30s CPU 3.39s WALL ( 13273 calls) + fft : 0.19s CPU 0.19s WALL ( 13 calls) + ffts : 0.05s CPU 0.05s WALL ( 1 calls) + fftw : 159.42s CPU 163.54s WALL ( 440610 calls) + interpolate : 0.05s CPU 0.05s WALL ( 1 calls) + davcio : 0.08s CPU 0.09s WALL ( 366 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.05s CPU 0.06s WALL ( 1 calls) + + PWSCF : 4m17.62s CPU 4m23.49s WALL + + + This run was terminated on: 15:41:35 1May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=