----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:45:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.329107570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.268474910000000 Atomic positions (fractional): *1 Cs 0.90466891050809 0.25000000000000 0.19036433783197 132.905 2 Cs 0.09533108949191 0.75000000000000 0.80963566216803 132.905 3 Cs 0.59533108949191 0.75000000000000 0.69036433783197 132.905 4 Cs 0.40466891050809 0.25000000000000 0.30963566216803 132.905 *5 K 0.63960206433065 0.49940196326068 0.15027239649568 39.098 6 K 0.86039793566935 0.99940196326068 0.65027239649568 39.098 7 K 0.13960206433065 0.49940196326068 0.34972760350432 39.098 8 K 0.86039793566935 0.50059803673932 0.65027239649568 39.098 9 K 0.63960206433065 0.00059803673932 0.15027239649568 39.098 10 K 0.13960206433065 0.00059803673932 0.34972760350432 39.098 11 K 0.36039793566935 0.50059803673932 0.84972760350432 39.098 12 K 0.36039793566935 0.99940196326068 0.84972760350432 39.098 *13 Au 0.62138830391217 0.25000000000000 0.68187382672614 196.967 14 Au 0.87861169608783 0.75000000000000 0.18187382672614 196.967 15 Au 0.37861169608783 0.75000000000000 0.31812617327386 196.967 16 Au 0.12138830391217 0.25000000000000 0.81812617327386 196.967 *17 O 0.01881907231854 0.25000000000000 0.57284356615396 15.999 18 O 0.48118092768146 0.75000000000000 0.07284356615396 15.999 *19 O 0.27481343378795 0.75000000000000 0.56139726117203 15.999 20 O 0.98118092768146 0.75000000000000 0.42715643384604 15.999 21 O 0.51881907231854 0.25000000000000 0.92715643384604 15.999 22 O 0.72518656621205 0.25000000000000 0.43860273882797 15.999 23 O 0.77481343378795 0.75000000000000 0.93860273882797 15.999 24 O 0.22518656621204 0.25000000000000 0.06139726117203 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.329107570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.268474910000000 Atomic positions (fractional): *1 Cs 0.90466891050809 0.25000000000000 0.19036433783197 132.905 > 1 2 Cs 0.09533108949191 0.75000000000000 0.80963566216803 132.905 > 2 3 Cs 0.59533108949191 0.75000000000000 0.69036433783197 132.905 > 3 4 Cs 0.40466891050809 0.25000000000000 0.30963566216803 132.905 > 4 *5 K 0.63960206433065 0.49940196326068 0.15027239649568 39.098 > 5 6 K 0.86039793566935 0.99940196326068 0.65027239649568 39.098 > 6 7 K 0.13960206433065 0.49940196326068 0.34972760350432 39.098 > 7 8 K 0.86039793566935 0.50059803673932 0.65027239649568 39.098 > 8 9 K 0.63960206433065 0.00059803673932 0.15027239649568 39.098 > 9 10 K 0.13960206433065 0.00059803673932 0.34972760350432 39.098 > 10 11 K 0.36039793566935 0.50059803673932 0.84972760350432 39.098 > 11 12 K 0.36039793566935 0.99940196326068 0.84972760350432 39.098 > 12 *13 Au 0.62138830391217 0.25000000000000 0.68187382672614 196.967 > 13 14 Au 0.87861169608783 0.75000000000000 0.18187382672614 196.967 > 14 15 Au 0.37861169608783 0.75000000000000 0.31812617327386 196.967 > 15 16 Au 0.12138830391217 0.25000000000000 0.81812617327386 196.967 > 16 *17 O 0.01881907231854 0.25000000000000 0.57284356615396 15.999 > 17 18 O 0.48118092768146 0.75000000000000 0.07284356615396 15.999 > 18 *19 O 0.27481343378795 0.75000000000000 0.56139726117203 15.999 > 19 20 O 0.98118092768146 0.75000000000000 0.42715643384604 15.999 > 20 21 O 0.51881907231854 0.25000000000000 0.92715643384604 15.999 > 21 22 O 0.72518656621205 0.25000000000000 0.43860273882797 15.999 > 22 23 O 0.77481343378795 0.75000000000000 0.93860273882797 15.999 > 23 24 O 0.22518656621204 0.25000000000000 0.06139726117203 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.658215139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.536949820000000 Atomic positions (fractional): *1 Cs 0.90466891050809 0.12500000000000 0.09518216891599 132.905 > 1 2 Cs 0.90466891050809 0.62500000000000 0.09518216891599 132.905 > 1 3 Cs 0.90466891050809 0.12500000000000 0.59518216891599 132.905 > 1 4 Cs 0.90466891050809 0.62500000000000 0.59518216891599 132.905 > 1 5 Cs 0.09533108949191 0.37500000000000 0.40481783108401 132.905 > 2 6 Cs 0.09533108949191 0.87500000000000 0.40481783108401 132.905 > 2 7 Cs 0.09533108949191 0.37500000000000 0.90481783108401 132.905 > 2 8 Cs 0.09533108949191 0.87500000000000 0.90481783108401 132.905 > 2 9 Cs 0.59533108949191 0.37500000000000 0.34518216891599 132.905 > 3 10 Cs 0.59533108949191 0.87500000000000 0.34518216891599 132.905 > 3 11 Cs 0.59533108949191 0.37500000000000 0.84518216891599 132.905 > 3 12 Cs 0.59533108949191 0.87500000000000 0.84518216891599 132.905 > 3 13 Cs 0.40466891050809 0.12500000000000 0.15481783108401 132.905 > 4 14 Cs 0.40466891050809 0.62500000000000 0.15481783108401 132.905 > 4 15 Cs 0.40466891050809 0.12500000000000 0.65481783108401 132.905 > 4 16 Cs 0.40466891050809 0.62500000000000 0.65481783108401 132.905 > 4 *17 K 0.63960206433065 0.24970098163034 0.07513619824784 39.098 > 5 18 K 0.63960206433065 0.74970098163034 0.07513619824784 39.098 > 5 19 K 0.63960206433065 0.24970098163034 0.57513619824784 39.098 > 5 20 K 0.63960206433065 0.74970098163034 0.57513619824784 39.098 > 5 21 K 0.86039793566935 0.49970098163034 0.32513619824784 39.098 > 6 22 K 0.86039793566935 0.99970098163034 0.32513619824784 39.098 > 6 23 K 0.86039793566935 0.49970098163034 0.82513619824784 39.098 > 6 24 K 0.86039793566935 0.99970098163034 0.82513619824784 39.098 > 6 25 K 0.13960206433065 0.24970098163034 0.17486380175216 39.098 > 7 26 K 0.13960206433065 0.74970098163034 0.17486380175216 39.098 > 7 27 K 0.13960206433065 0.24970098163034 0.67486380175216 39.098 > 7 28 K 0.13960206433065 0.74970098163034 0.67486380175216 39.098 > 7 29 K 0.86039793566935 0.25029901836966 0.32513619824784 39.098 > 8 30 K 0.86039793566935 0.75029901836966 0.32513619824784 39.098 > 8 31 K 0.86039793566935 0.25029901836966 0.82513619824784 39.098 > 8 32 K 0.86039793566935 0.75029901836966 0.82513619824784 39.098 > 8 33 K 0.63960206433065 0.00029901836966 0.07513619824784 39.098 > 9 34 K 0.63960206433065 0.50029901836966 0.07513619824784 39.098 > 9 35 K 0.63960206433065 0.00029901836966 0.57513619824784 39.098 > 9 36 K 0.63960206433065 0.50029901836966 0.57513619824784 39.098 > 9 37 K 0.13960206433065 0.00029901836966 0.17486380175216 39.098 > 10 38 K 0.13960206433065 0.50029901836966 0.17486380175216 39.098 > 10 39 K 0.13960206433065 0.00029901836966 0.67486380175216 39.098 > 10 40 K 0.13960206433065 0.50029901836966 0.67486380175216 39.098 > 10 41 K 0.36039793566935 0.25029901836966 0.42486380175216 39.098 > 11 42 K 0.36039793566935 0.75029901836966 0.42486380175216 39.098 > 11 43 K 0.36039793566935 0.25029901836966 0.92486380175216 39.098 > 11 44 K 0.36039793566935 0.75029901836966 0.92486380175216 39.098 > 11 45 K 0.36039793566935 0.49970098163034 0.42486380175216 39.098 > 12 46 K 0.36039793566935 0.99970098163034 0.42486380175216 39.098 > 12 47 K 0.36039793566935 0.49970098163034 0.92486380175216 39.098 > 12 48 K 0.36039793566935 0.99970098163034 0.92486380175216 39.098 > 12 *49 Au 0.62138830391217 0.12500000000000 0.34093691336307 196.967 > 13 50 Au 0.62138830391217 0.62500000000000 0.34093691336307 196.967 > 13 51 Au 0.62138830391217 0.12500000000000 0.84093691336307 196.967 > 13 52 Au 0.62138830391217 0.62500000000000 0.84093691336307 196.967 > 13 53 Au 0.87861169608783 0.37500000000000 0.09093691336307 196.967 > 14 54 Au 0.87861169608783 0.87500000000000 0.09093691336307 196.967 > 14 55 Au 0.87861169608783 0.37500000000000 0.59093691336307 196.967 > 14 56 Au 0.87861169608783 0.87500000000000 0.59093691336307 196.967 > 14 57 Au 0.37861169608783 0.37500000000000 0.15906308663693 196.967 > 15 58 Au 0.37861169608783 0.87500000000000 0.15906308663693 196.967 > 15 59 Au 0.37861169608783 0.37500000000000 0.65906308663693 196.967 > 15 60 Au 0.37861169608783 0.87500000000000 0.65906308663693 196.967 > 15 61 Au 0.12138830391217 0.12500000000000 0.40906308663693 196.967 > 16 62 Au 0.12138830391217 0.62500000000000 0.40906308663693 196.967 > 16 63 Au 0.12138830391217 0.12500000000000 0.90906308663693 196.967 > 16 64 Au 0.12138830391217 0.62500000000000 0.90906308663693 196.967 > 16 *65 O 0.01881907231854 0.12500000000000 0.28642178307698 15.999 > 17 66 O 0.01881907231854 0.62500000000000 0.28642178307698 15.999 > 17 67 O 0.01881907231854 0.12500000000000 0.78642178307698 15.999 > 17 68 O 0.01881907231854 0.62500000000000 0.78642178307698 15.999 > 17 69 O 0.48118092768146 0.37500000000000 0.03642178307698 15.999 > 18 70 O 0.48118092768146 0.87500000000000 0.03642178307698 15.999 > 18 71 O 0.48118092768146 0.37500000000000 0.53642178307698 15.999 > 18 72 O 0.48118092768146 0.87500000000000 0.53642178307698 15.999 > 18 *73 O 0.27481343378795 0.37500000000000 0.28069863058602 15.999 > 19 74 O 0.27481343378795 0.87500000000000 0.28069863058602 15.999 > 19 75 O 0.27481343378795 0.37500000000000 0.78069863058602 15.999 > 19 76 O 0.27481343378795 0.87500000000000 0.78069863058602 15.999 > 19 77 O 0.98118092768146 0.37500000000000 0.21357821692302 15.999 > 20 78 O 0.98118092768146 0.87500000000000 0.21357821692302 15.999 > 20 79 O 0.98118092768146 0.37500000000000 0.71357821692302 15.999 > 20 80 O 0.98118092768146 0.87500000000000 0.71357821692302 15.999 > 20 81 O 0.51881907231854 0.12500000000000 0.46357821692302 15.999 > 21 82 O 0.51881907231854 0.62500000000000 0.46357821692302 15.999 > 21 83 O 0.51881907231854 0.12500000000000 0.96357821692302 15.999 > 21 84 O 0.51881907231854 0.62500000000000 0.96357821692302 15.999 > 21 85 O 0.72518656621205 0.12500000000000 0.21930136941398 15.999 > 22 86 O 0.72518656621205 0.62500000000000 0.21930136941398 15.999 > 22 87 O 0.72518656621205 0.12500000000000 0.71930136941398 15.999 > 22 88 O 0.72518656621205 0.62500000000000 0.71930136941398 15.999 > 22 89 O 0.77481343378795 0.37500000000000 0.46930136941398 15.999 > 23 90 O 0.77481343378795 0.87500000000000 0.46930136941398 15.999 > 23 91 O 0.77481343378795 0.37500000000000 0.96930136941398 15.999 > 23 92 O 0.77481343378795 0.87500000000000 0.96930136941398 15.999 > 23 93 O 0.22518656621204 0.12500000000000 0.03069863058602 15.999 > 24 94 O 0.22518656621204 0.62500000000000 0.03069863058602 15.999 > 24 95 O 0.22518656621204 0.12500000000000 0.53069863058602 15.999 > 24 96 O 0.22518656621204 0.62500000000000 0.53069863058602 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8108012 0.0000000 0.0000000 0.0000000 3.3512514 0.0000000 0.0000000 0.0000000 3.8862475 -------------------------- Born effective charges -------------------------- 1 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 2 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 3 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 4 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 5 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 6 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 7 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 8 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 9 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 10 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 11 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 12 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 13 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 14 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 15 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 16 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 17 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 18 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 19 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 20 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 21 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 22 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 23 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 24 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.569 Solver_block: 200 / 400 - Time: 1.627 Solver_block: 300 / 400 - Time: 1.650 Solver_block: 400 / 400 - Time: 1.698 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.648 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:45:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:46:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.329107570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.268474910000000 Atomic positions (fractional): 1 Cs 0.90466891050809 0.25000000000000 0.19036433783197 132.905 2 Cs 0.09533108949191 0.75000000000000 0.80963566216803 132.905 3 Cs 0.59533108949191 0.75000000000000 0.69036433783197 132.905 4 Cs 0.40466891050809 0.25000000000000 0.30963566216803 132.905 5 K 0.63960206433065 0.49940196326068 0.15027239649568 39.098 6 K 0.86039793566935 0.99940196326068 0.65027239649568 39.098 7 K 0.13960206433065 0.49940196326068 0.34972760350432 39.098 8 K 0.86039793566935 0.50059803673932 0.65027239649568 39.098 9 K 0.63960206433065 0.00059803673932 0.15027239649568 39.098 10 K 0.13960206433065 0.00059803673932 0.34972760350432 39.098 11 K 0.36039793566935 0.50059803673932 0.84972760350432 39.098 12 K 0.36039793566935 0.99940196326068 0.84972760350432 39.098 13 Au 0.62138830391217 0.25000000000000 0.68187382672614 196.967 14 Au 0.87861169608783 0.75000000000000 0.18187382672614 196.967 15 Au 0.37861169608783 0.75000000000000 0.31812617327386 196.967 16 Au 0.12138830391217 0.25000000000000 0.81812617327386 196.967 17 O 0.01881907231854 0.25000000000000 0.57284356615396 15.999 18 O 0.48118092768146 0.75000000000000 0.07284356615396 15.999 19 O 0.27481343378795 0.75000000000000 0.56139726117203 15.999 20 O 0.98118092768146 0.75000000000000 0.42715643384604 15.999 21 O 0.51881907231854 0.25000000000000 0.92715643384604 15.999 22 O 0.72518656621205 0.25000000000000 0.43860273882797 15.999 23 O 0.77481343378795 0.75000000000000 0.93860273882797 15.999 24 O 0.22518656621204 0.25000000000000 0.06139726117203 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.658215139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.536949820000000 Atomic positions (fractional): 1 Cs 0.90466891050809 0.12500000000000 0.09518216891599 132.905 > 1 2 Cs 0.90466891050809 0.62500000000000 0.09518216891599 132.905 > 1 3 Cs 0.90466891050809 0.12500000000000 0.59518216891599 132.905 > 1 4 Cs 0.90466891050809 0.62500000000000 0.59518216891599 132.905 > 1 5 Cs 0.09533108949191 0.37500000000000 0.40481783108401 132.905 > 5 6 Cs 0.09533108949191 0.87500000000000 0.40481783108401 132.905 > 5 7 Cs 0.09533108949191 0.37500000000000 0.90481783108401 132.905 > 5 8 Cs 0.09533108949191 0.87500000000000 0.90481783108401 132.905 > 5 9 Cs 0.59533108949191 0.37500000000000 0.34518216891599 132.905 > 9 10 Cs 0.59533108949191 0.87500000000000 0.34518216891599 132.905 > 9 11 Cs 0.59533108949191 0.37500000000000 0.84518216891599 132.905 > 9 12 Cs 0.59533108949191 0.87500000000000 0.84518216891599 132.905 > 9 13 Cs 0.40466891050809 0.12500000000000 0.15481783108401 132.905 > 13 14 Cs 0.40466891050809 0.62500000000000 0.15481783108401 132.905 > 13 15 Cs 0.40466891050809 0.12500000000000 0.65481783108401 132.905 > 13 16 Cs 0.40466891050809 0.62500000000000 0.65481783108401 132.905 > 13 17 K 0.63960206433065 0.24970098163034 0.07513619824784 39.098 > 17 18 K 0.63960206433065 0.74970098163034 0.07513619824784 39.098 > 17 19 K 0.63960206433065 0.24970098163034 0.57513619824784 39.098 > 17 20 K 0.63960206433065 0.74970098163034 0.57513619824784 39.098 > 17 21 K 0.86039793566935 0.49970098163034 0.32513619824784 39.098 > 21 22 K 0.86039793566935 0.99970098163034 0.32513619824784 39.098 > 21 23 K 0.86039793566935 0.49970098163034 0.82513619824784 39.098 > 21 24 K 0.86039793566935 0.99970098163034 0.82513619824784 39.098 > 21 25 K 0.13960206433065 0.24970098163034 0.17486380175216 39.098 > 25 26 K 0.13960206433065 0.74970098163034 0.17486380175216 39.098 > 25 27 K 0.13960206433065 0.24970098163034 0.67486380175216 39.098 > 25 28 K 0.13960206433065 0.74970098163034 0.67486380175216 39.098 > 25 29 K 0.86039793566935 0.25029901836966 0.32513619824784 39.098 > 29 30 K 0.86039793566935 0.75029901836966 0.32513619824784 39.098 > 29 31 K 0.86039793566935 0.25029901836966 0.82513619824784 39.098 > 29 32 K 0.86039793566935 0.75029901836966 0.82513619824784 39.098 > 29 33 K 0.63960206433065 0.00029901836966 0.07513619824784 39.098 > 33 34 K 0.63960206433065 0.50029901836966 0.07513619824784 39.098 > 33 35 K 0.63960206433065 0.00029901836966 0.57513619824784 39.098 > 33 36 K 0.63960206433065 0.50029901836966 0.57513619824784 39.098 > 33 37 K 0.13960206433065 0.00029901836966 0.17486380175216 39.098 > 37 38 K 0.13960206433065 0.50029901836966 0.17486380175216 39.098 > 37 39 K 0.13960206433065 0.00029901836966 0.67486380175216 39.098 > 37 40 K 0.13960206433065 0.50029901836966 0.67486380175216 39.098 > 37 41 K 0.36039793566935 0.25029901836966 0.42486380175216 39.098 > 41 42 K 0.36039793566935 0.75029901836966 0.42486380175216 39.098 > 41 43 K 0.36039793566935 0.25029901836966 0.92486380175216 39.098 > 41 44 K 0.36039793566935 0.75029901836966 0.92486380175216 39.098 > 41 45 K 0.36039793566935 0.49970098163034 0.42486380175216 39.098 > 45 46 K 0.36039793566935 0.99970098163034 0.42486380175216 39.098 > 45 47 K 0.36039793566935 0.49970098163034 0.92486380175216 39.098 > 45 48 K 0.36039793566935 0.99970098163034 0.92486380175216 39.098 > 45 49 Au 0.62138830391217 0.12500000000000 0.34093691336307 196.967 > 49 50 Au 0.62138830391217 0.62500000000000 0.34093691336307 196.967 > 49 51 Au 0.62138830391217 0.12500000000000 0.84093691336307 196.967 > 49 52 Au 0.62138830391217 0.62500000000000 0.84093691336307 196.967 > 49 53 Au 0.87861169608783 0.37500000000000 0.09093691336307 196.967 > 53 54 Au 0.87861169608783 0.87500000000000 0.09093691336307 196.967 > 53 55 Au 0.87861169608783 0.37500000000000 0.59093691336307 196.967 > 53 56 Au 0.87861169608783 0.87500000000000 0.59093691336307 196.967 > 53 57 Au 0.37861169608783 0.37500000000000 0.15906308663693 196.967 > 57 58 Au 0.37861169608783 0.87500000000000 0.15906308663693 196.967 > 57 59 Au 0.37861169608783 0.37500000000000 0.65906308663693 196.967 > 57 60 Au 0.37861169608783 0.87500000000000 0.65906308663693 196.967 > 57 61 Au 0.12138830391217 0.12500000000000 0.40906308663693 196.967 > 61 62 Au 0.12138830391217 0.62500000000000 0.40906308663693 196.967 > 61 63 Au 0.12138830391217 0.12500000000000 0.90906308663693 196.967 > 61 64 Au 0.12138830391217 0.62500000000000 0.90906308663693 196.967 > 61 65 O 0.01881907231854 0.12500000000000 0.28642178307698 15.999 > 65 66 O 0.01881907231854 0.62500000000000 0.28642178307698 15.999 > 65 67 O 0.01881907231854 0.12500000000000 0.78642178307698 15.999 > 65 68 O 0.01881907231854 0.62500000000000 0.78642178307698 15.999 > 65 69 O 0.48118092768146 0.37500000000000 0.03642178307698 15.999 > 69 70 O 0.48118092768146 0.87500000000000 0.03642178307698 15.999 > 69 71 O 0.48118092768146 0.37500000000000 0.53642178307698 15.999 > 69 72 O 0.48118092768146 0.87500000000000 0.53642178307698 15.999 > 69 73 O 0.27481343378795 0.37500000000000 0.28069863058602 15.999 > 73 74 O 0.27481343378795 0.87500000000000 0.28069863058602 15.999 > 73 75 O 0.27481343378795 0.37500000000000 0.78069863058602 15.999 > 73 76 O 0.27481343378795 0.87500000000000 0.78069863058602 15.999 > 73 77 O 0.98118092768146 0.37500000000000 0.21357821692302 15.999 > 77 78 O 0.98118092768146 0.87500000000000 0.21357821692302 15.999 > 77 79 O 0.98118092768146 0.37500000000000 0.71357821692302 15.999 > 77 80 O 0.98118092768146 0.87500000000000 0.71357821692302 15.999 > 77 81 O 0.51881907231854 0.12500000000000 0.46357821692302 15.999 > 81 82 O 0.51881907231854 0.62500000000000 0.46357821692302 15.999 > 81 83 O 0.51881907231854 0.12500000000000 0.96357821692302 15.999 > 81 84 O 0.51881907231854 0.62500000000000 0.96357821692302 15.999 > 81 85 O 0.72518656621205 0.12500000000000 0.21930136941398 15.999 > 85 86 O 0.72518656621205 0.62500000000000 0.21930136941398 15.999 > 85 87 O 0.72518656621205 0.12500000000000 0.71930136941398 15.999 > 85 88 O 0.72518656621205 0.62500000000000 0.71930136941398 15.999 > 85 89 O 0.77481343378795 0.37500000000000 0.46930136941398 15.999 > 89 90 O 0.77481343378795 0.87500000000000 0.46930136941398 15.999 > 89 91 O 0.77481343378795 0.37500000000000 0.96930136941398 15.999 > 89 92 O 0.77481343378795 0.87500000000000 0.96930136941398 15.999 > 89 93 O 0.22518656621204 0.12500000000000 0.03069863058602 15.999 > 93 94 O 0.22518656621204 0.62500000000000 0.03069863058602 15.999 > 93 95 O 0.22518656621204 0.12500000000000 0.53069863058602 15.999 > 93 96 O 0.22518656621204 0.62500000000000 0.53069863058602 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8108012 0.0000000 0.0000000 0.0000000 3.3512514 0.0000000 0.0000000 0.0000000 3.8862475 -------------------------- Born effective charges -------------------------- 1 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 2 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 3 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 4 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 5 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 6 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 7 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 8 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 9 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 10 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 11 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 12 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 13 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 14 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 15 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 16 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 17 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 18 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 19 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 20 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 21 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 22 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 23 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 24 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:46:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:46:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.329107570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.268474910000000 Atomic positions (fractional): 1 Cs 0.90466891050809 0.25000000000000 0.19036433783197 132.905 2 Cs 0.09533108949191 0.75000000000000 0.80963566216803 132.905 3 Cs 0.59533108949191 0.75000000000000 0.69036433783197 132.905 4 Cs 0.40466891050809 0.25000000000000 0.30963566216803 132.905 5 K 0.63960206433065 0.49940196326068 0.15027239649568 39.098 6 K 0.86039793566935 0.99940196326068 0.65027239649568 39.098 7 K 0.13960206433065 0.49940196326068 0.34972760350432 39.098 8 K 0.86039793566935 0.50059803673932 0.65027239649568 39.098 9 K 0.63960206433065 0.00059803673932 0.15027239649568 39.098 10 K 0.13960206433065 0.00059803673932 0.34972760350432 39.098 11 K 0.36039793566935 0.50059803673932 0.84972760350432 39.098 12 K 0.36039793566935 0.99940196326068 0.84972760350432 39.098 13 Au 0.62138830391217 0.25000000000000 0.68187382672614 196.967 14 Au 0.87861169608783 0.75000000000000 0.18187382672614 196.967 15 Au 0.37861169608783 0.75000000000000 0.31812617327386 196.967 16 Au 0.12138830391217 0.25000000000000 0.81812617327386 196.967 17 O 0.01881907231854 0.25000000000000 0.57284356615396 15.999 18 O 0.48118092768146 0.75000000000000 0.07284356615396 15.999 19 O 0.27481343378795 0.75000000000000 0.56139726117203 15.999 20 O 0.98118092768146 0.75000000000000 0.42715643384604 15.999 21 O 0.51881907231854 0.25000000000000 0.92715643384604 15.999 22 O 0.72518656621205 0.25000000000000 0.43860273882797 15.999 23 O 0.77481343378795 0.75000000000000 0.93860273882797 15.999 24 O 0.22518656621204 0.25000000000000 0.06139726117203 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.449334530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.658215139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.536949820000000 Atomic positions (fractional): 1 Cs 0.90466891050809 0.12500000000000 0.09518216891599 132.905 > 1 2 Cs 0.90466891050809 0.62500000000000 0.09518216891599 132.905 > 1 3 Cs 0.90466891050809 0.12500000000000 0.59518216891599 132.905 > 1 4 Cs 0.90466891050809 0.62500000000000 0.59518216891599 132.905 > 1 5 Cs 0.09533108949191 0.37500000000000 0.40481783108401 132.905 > 5 6 Cs 0.09533108949191 0.87500000000000 0.40481783108401 132.905 > 5 7 Cs 0.09533108949191 0.37500000000000 0.90481783108401 132.905 > 5 8 Cs 0.09533108949191 0.87500000000000 0.90481783108401 132.905 > 5 9 Cs 0.59533108949191 0.37500000000000 0.34518216891599 132.905 > 9 10 Cs 0.59533108949191 0.87500000000000 0.34518216891599 132.905 > 9 11 Cs 0.59533108949191 0.37500000000000 0.84518216891599 132.905 > 9 12 Cs 0.59533108949191 0.87500000000000 0.84518216891599 132.905 > 9 13 Cs 0.40466891050809 0.12500000000000 0.15481783108401 132.905 > 13 14 Cs 0.40466891050809 0.62500000000000 0.15481783108401 132.905 > 13 15 Cs 0.40466891050809 0.12500000000000 0.65481783108401 132.905 > 13 16 Cs 0.40466891050809 0.62500000000000 0.65481783108401 132.905 > 13 17 K 0.63960206433065 0.24970098163034 0.07513619824784 39.098 > 17 18 K 0.63960206433065 0.74970098163034 0.07513619824784 39.098 > 17 19 K 0.63960206433065 0.24970098163034 0.57513619824784 39.098 > 17 20 K 0.63960206433065 0.74970098163034 0.57513619824784 39.098 > 17 21 K 0.86039793566935 0.49970098163034 0.32513619824784 39.098 > 21 22 K 0.86039793566935 0.99970098163034 0.32513619824784 39.098 > 21 23 K 0.86039793566935 0.49970098163034 0.82513619824784 39.098 > 21 24 K 0.86039793566935 0.99970098163034 0.82513619824784 39.098 > 21 25 K 0.13960206433065 0.24970098163034 0.17486380175216 39.098 > 25 26 K 0.13960206433065 0.74970098163034 0.17486380175216 39.098 > 25 27 K 0.13960206433065 0.24970098163034 0.67486380175216 39.098 > 25 28 K 0.13960206433065 0.74970098163034 0.67486380175216 39.098 > 25 29 K 0.86039793566935 0.25029901836966 0.32513619824784 39.098 > 29 30 K 0.86039793566935 0.75029901836966 0.32513619824784 39.098 > 29 31 K 0.86039793566935 0.25029901836966 0.82513619824784 39.098 > 29 32 K 0.86039793566935 0.75029901836966 0.82513619824784 39.098 > 29 33 K 0.63960206433065 0.00029901836966 0.07513619824784 39.098 > 33 34 K 0.63960206433065 0.50029901836966 0.07513619824784 39.098 > 33 35 K 0.63960206433065 0.00029901836966 0.57513619824784 39.098 > 33 36 K 0.63960206433065 0.50029901836966 0.57513619824784 39.098 > 33 37 K 0.13960206433065 0.00029901836966 0.17486380175216 39.098 > 37 38 K 0.13960206433065 0.50029901836966 0.17486380175216 39.098 > 37 39 K 0.13960206433065 0.00029901836966 0.67486380175216 39.098 > 37 40 K 0.13960206433065 0.50029901836966 0.67486380175216 39.098 > 37 41 K 0.36039793566935 0.25029901836966 0.42486380175216 39.098 > 41 42 K 0.36039793566935 0.75029901836966 0.42486380175216 39.098 > 41 43 K 0.36039793566935 0.25029901836966 0.92486380175216 39.098 > 41 44 K 0.36039793566935 0.75029901836966 0.92486380175216 39.098 > 41 45 K 0.36039793566935 0.49970098163034 0.42486380175216 39.098 > 45 46 K 0.36039793566935 0.99970098163034 0.42486380175216 39.098 > 45 47 K 0.36039793566935 0.49970098163034 0.92486380175216 39.098 > 45 48 K 0.36039793566935 0.99970098163034 0.92486380175216 39.098 > 45 49 Au 0.62138830391217 0.12500000000000 0.34093691336307 196.967 > 49 50 Au 0.62138830391217 0.62500000000000 0.34093691336307 196.967 > 49 51 Au 0.62138830391217 0.12500000000000 0.84093691336307 196.967 > 49 52 Au 0.62138830391217 0.62500000000000 0.84093691336307 196.967 > 49 53 Au 0.87861169608783 0.37500000000000 0.09093691336307 196.967 > 53 54 Au 0.87861169608783 0.87500000000000 0.09093691336307 196.967 > 53 55 Au 0.87861169608783 0.37500000000000 0.59093691336307 196.967 > 53 56 Au 0.87861169608783 0.87500000000000 0.59093691336307 196.967 > 53 57 Au 0.37861169608783 0.37500000000000 0.15906308663693 196.967 > 57 58 Au 0.37861169608783 0.87500000000000 0.15906308663693 196.967 > 57 59 Au 0.37861169608783 0.37500000000000 0.65906308663693 196.967 > 57 60 Au 0.37861169608783 0.87500000000000 0.65906308663693 196.967 > 57 61 Au 0.12138830391217 0.12500000000000 0.40906308663693 196.967 > 61 62 Au 0.12138830391217 0.62500000000000 0.40906308663693 196.967 > 61 63 Au 0.12138830391217 0.12500000000000 0.90906308663693 196.967 > 61 64 Au 0.12138830391217 0.62500000000000 0.90906308663693 196.967 > 61 65 O 0.01881907231854 0.12500000000000 0.28642178307698 15.999 > 65 66 O 0.01881907231854 0.62500000000000 0.28642178307698 15.999 > 65 67 O 0.01881907231854 0.12500000000000 0.78642178307698 15.999 > 65 68 O 0.01881907231854 0.62500000000000 0.78642178307698 15.999 > 65 69 O 0.48118092768146 0.37500000000000 0.03642178307698 15.999 > 69 70 O 0.48118092768146 0.87500000000000 0.03642178307698 15.999 > 69 71 O 0.48118092768146 0.37500000000000 0.53642178307698 15.999 > 69 72 O 0.48118092768146 0.87500000000000 0.53642178307698 15.999 > 69 73 O 0.27481343378795 0.37500000000000 0.28069863058602 15.999 > 73 74 O 0.27481343378795 0.87500000000000 0.28069863058602 15.999 > 73 75 O 0.27481343378795 0.37500000000000 0.78069863058602 15.999 > 73 76 O 0.27481343378795 0.87500000000000 0.78069863058602 15.999 > 73 77 O 0.98118092768146 0.37500000000000 0.21357821692302 15.999 > 77 78 O 0.98118092768146 0.87500000000000 0.21357821692302 15.999 > 77 79 O 0.98118092768146 0.37500000000000 0.71357821692302 15.999 > 77 80 O 0.98118092768146 0.87500000000000 0.71357821692302 15.999 > 77 81 O 0.51881907231854 0.12500000000000 0.46357821692302 15.999 > 81 82 O 0.51881907231854 0.62500000000000 0.46357821692302 15.999 > 81 83 O 0.51881907231854 0.12500000000000 0.96357821692302 15.999 > 81 84 O 0.51881907231854 0.62500000000000 0.96357821692302 15.999 > 81 85 O 0.72518656621205 0.12500000000000 0.21930136941398 15.999 > 85 86 O 0.72518656621205 0.62500000000000 0.21930136941398 15.999 > 85 87 O 0.72518656621205 0.12500000000000 0.71930136941398 15.999 > 85 88 O 0.72518656621205 0.62500000000000 0.71930136941398 15.999 > 85 89 O 0.77481343378795 0.37500000000000 0.46930136941398 15.999 > 89 90 O 0.77481343378795 0.87500000000000 0.46930136941398 15.999 > 89 91 O 0.77481343378795 0.37500000000000 0.96930136941398 15.999 > 89 92 O 0.77481343378795 0.87500000000000 0.96930136941398 15.999 > 89 93 O 0.22518656621204 0.12500000000000 0.03069863058602 15.999 > 93 94 O 0.22518656621204 0.62500000000000 0.03069863058602 15.999 > 93 95 O 0.22518656621204 0.12500000000000 0.53069863058602 15.999 > 93 96 O 0.22518656621204 0.62500000000000 0.53069863058602 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8108012 0.0000000 0.0000000 0.0000000 3.3512514 0.0000000 0.0000000 0.0000000 3.8862475 -------------------------- Born effective charges -------------------------- 1 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 2 Cs 1.5691576 0.0000000 -0.0720517 0.0000000 1.0823165 0.0000000 -0.1906218 0.0000000 1.5702670 3 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 4 Cs 1.5691576 0.0000000 0.0720517 0.0000000 1.0823165 0.0000000 0.1906218 0.0000000 1.5702670 5 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 6 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 7 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 8 K 1.1844409 0.0190255 -0.0360424 0.0473621 1.2075879 0.0615736 -0.1730769 -0.0502628 1.1208133 9 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 10 K 1.1844409 -0.0190255 -0.0360424 -0.0473621 1.2075879 -0.0615736 -0.1730769 0.0502628 1.1208133 11 K 1.1844409 0.0190255 0.0360424 0.0473621 1.2075879 -0.0615736 0.1730769 0.0502628 1.1208133 12 K 1.1844409 -0.0190255 0.0360424 -0.0473621 1.2075879 0.0615736 0.1730769 -0.0502628 1.1208133 13 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 14 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 15 Au 0.4205147 0.0000000 -1.8032767 0.0000000 -1.1492035 0.0000000 -1.7574566 0.0000000 0.8906185 16 Au 0.4205147 0.0000000 1.8032767 0.0000000 -1.1492035 0.0000000 1.7574566 0.0000000 0.8906185 17 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 18 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 19 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 20 O -2.0639385 0.0000000 -1.1952261 0.0000000 -1.1785670 0.0000000 -0.9028100 0.0000000 -2.4354949 21 O -2.0639385 0.0000000 1.1952261 0.0000000 -1.1785670 0.0000000 0.9028100 0.0000000 -2.4354949 22 O -2.2946156 0.0000000 1.0940330 0.0000000 -1.1697218 0.0000000 1.0344832 0.0000000 -2.2670172 23 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 24 O -2.2946156 0.0000000 -1.0940330 0.0000000 -1.1697218 0.0000000 -1.0344832 0.0000000 -2.2670172 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 285, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.835 ( 0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 15.612 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 0.000) 0.000 16.627 ( 0.000 0.000 0.000) 0.000 16.632 ( 0.000 0.000 0.000) 0.000 17.328 ( 0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.511 ( 0.000 0.000 0.000) 0.000 17.552 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 14.548 0.000 0.000) 14.548 0.296 ( 14.632 0.000 0.000) 14.632 0.586 ( 26.963 0.000 0.000) 26.963 0.835 ( -11.071 0.000 0.000) 11.071 0.875 ( -11.311 0.000 0.000) 11.311 1.200 ( 5.370 0.000 0.000) 5.370 1.366 ( -4.793 0.000 0.000) 4.793 1.378 ( 8.845 0.000 0.000) 8.845 1.414 ( -3.929 0.000 0.000) 3.929 1.447 ( 2.150 0.000 0.000) 2.150 1.578 ( -2.774 0.000 0.000) 2.774 1.620 ( 2.419 0.000 0.000) 2.419 1.688 ( -2.624 0.000 0.000) 2.624 1.755 ( 6.948 0.000 0.000) 6.948 1.756 ( -6.134 0.000 0.000) 6.134 1.847 ( 7.715 0.000 0.000) 7.715 1.927 ( -7.825 0.000 0.000) 7.825 1.986 ( -8.449 0.000 0.000) 8.449 2.027 ( -4.340 0.000 0.000) 4.340 2.184 ( -4.924 0.000 0.000) 4.924 2.449 ( 10.446 0.000 0.000) 10.446 2.465 ( 4.890 0.000 0.000) 4.890 2.580 ( 0.852 0.000 0.000) 0.852 2.644 ( -1.826 0.000 0.000) 1.826 2.805 ( -4.149 0.000 0.000) 4.149 2.832 ( -2.002 0.000 0.000) 2.002 3.006 ( 2.526 0.000 0.000) 2.526 3.102 ( -1.154 0.000 0.000) 1.154 3.336 ( 0.341 0.000 0.000) 0.341 3.377 ( -0.590 0.000 0.000) 0.590 3.402 ( -0.806 0.000 0.000) 0.806 3.454 ( -2.178 0.000 0.000) 2.178 3.503 ( 2.910 0.000 0.000) 2.910 3.609 ( -1.009 0.000 0.000) 1.009 3.636 ( -1.089 0.000 0.000) 1.089 3.638 ( -1.746 0.000 0.000) 1.746 3.643 ( 6.784 0.000 0.000) 6.784 3.818 ( 2.163 0.000 0.000) 2.163 3.845 ( 0.626 0.000 0.000) 0.626 3.886 ( 2.502 0.000 0.000) 2.502 3.947 ( -8.261 0.000 0.000) 8.261 4.003 ( -2.239 0.000 0.000) 2.239 4.418 ( 7.532 0.000 0.000) 7.532 4.474 ( 1.059 0.000 0.000) 1.059 4.620 ( -0.537 0.000 0.000) 0.537 4.804 ( -6.465 0.000 0.000) 6.465 4.886 ( 5.098 0.000 0.000) 5.098 5.111 ( 7.172 0.000 0.000) 7.172 5.180 ( -6.583 0.000 0.000) 6.583 5.374 ( -4.315 0.000 0.000) 4.315 5.393 ( 3.569 0.000 0.000) 3.569 5.558 ( -2.575 0.000 0.000) 2.575 5.939 ( 0.618 0.000 0.000) 0.618 6.010 ( -3.457 0.000 0.000) 3.457 6.356 ( 11.203 0.000 0.000) 11.203 6.926 ( -15.443 0.000 0.000) 15.443 7.080 ( -0.146 0.000 0.000) 0.146 7.103 ( -1.398 0.000 0.000) 1.398 7.476 ( 10.833 0.000 0.000) 10.833 7.780 ( -4.521 0.000 0.000) 4.521 7.908 ( 1.499 0.000 0.000) 1.499 7.950 ( -0.560 0.000 0.000) 0.560 8.000 ( 6.421 0.000 0.000) 6.421 8.277 ( -4.706 0.000 0.000) 4.706 15.741 ( 9.221 0.000 0.000) 9.221 16.316 ( -16.435 0.000 0.000) 16.435 16.886 ( 11.020 0.000 0.000) 11.020 17.203 ( -5.184 0.000 0.000) 5.184 17.372 ( 2.654 0.000 0.000) 2.654 17.443 ( -0.756 0.000 0.000) 0.756 17.547 ( -0.094 0.000 0.000) 0.094 17.550 ( -0.212 0.000 0.000) 0.212 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -13.786 0.000 0.000) 13.786 0.580 ( 13.786 0.000 0.000) 13.786 0.584 ( -13.858 0.000 0.000) 13.858 0.584 ( 13.858 0.000 0.000) 13.858 1.113 ( -20.414 0.000 0.000) 20.414 1.113 ( 20.414 0.000 0.000) 20.414 1.313 ( -5.678 0.000 0.000) 5.678 1.313 ( 5.678 0.000 0.000) 5.678 1.509 ( -3.712 0.000 0.000) 3.712 1.509 ( 3.712 0.000 0.000) 3.712 1.565 ( -9.953 0.000 0.000) 9.953 1.565 ( 9.953 0.000 0.000) 9.953 1.664 ( -1.269 0.000 0.000) 1.269 1.664 ( 1.269 0.000 0.000) 1.269 1.858 ( -1.593 0.000 0.000) 1.593 1.858 ( 1.593 0.000 0.000) 1.593 1.906 ( -7.312 0.000 0.000) 7.312 1.906 ( 7.312 0.000 0.000) 7.312 2.040 ( -8.826 0.000 0.000) 8.826 2.040 ( 8.826 0.000 0.000) 8.826 2.564 ( -1.861 0.000 0.000) 1.861 2.564 ( 1.861 0.000 0.000) 1.861 2.606 ( -1.703 0.000 0.000) 1.703 2.606 ( 1.703 0.000 0.000) 1.703 2.762 ( -2.675 0.000 0.000) 2.675 2.762 ( 2.675 0.000 0.000) 2.675 3.063 ( -2.683 0.000 0.000) 2.683 3.063 ( 2.683 0.000 0.000) 2.683 3.354 ( -1.356 0.000 0.000) 1.356 3.354 ( 1.356 0.000 0.000) 1.356 3.411 ( -1.646 0.000 0.000) 1.646 3.411 ( 1.646 0.000 0.000) 1.646 3.578 ( -3.960 0.000 0.000) 3.960 3.578 ( 3.960 0.000 0.000) 3.960 3.611 ( -1.055 0.000 0.000) 1.055 3.611 ( 1.055 0.000 0.000) 1.055 3.789 ( -7.488 0.000 0.000) 7.488 3.789 ( 7.488 0.000 0.000) 7.488 3.850 ( -0.486 0.000 0.000) 0.486 3.850 ( 0.486 0.000 0.000) 0.486 3.945 ( -3.252 0.000 0.000) 3.252 3.945 ( 3.252 0.000 0.000) 3.252 4.496 ( -0.238 0.000 0.000) 0.238 4.496 ( 0.238 0.000 0.000) 0.238 4.671 ( -6.032 0.000 0.000) 6.032 4.671 ( 6.032 0.000 0.000) 6.032 5.024 ( -8.104 0.000 0.000) 8.104 5.024 ( 8.104 0.000 0.000) 8.104 5.257 ( -6.977 0.000 0.000) 6.977 5.257 ( 6.977 0.000 0.000) 6.977 5.482 ( -4.661 0.000 0.000) 4.661 5.482 ( 4.661 0.000 0.000) 4.661 5.960 ( -1.627 0.000 0.000) 1.627 5.960 ( 1.627 0.000 0.000) 1.627 6.620 ( -14.650 0.000 0.000) 14.650 6.620 ( 14.650 0.000 0.000) 14.650 7.082 ( -0.515 0.000 0.000) 0.515 7.082 ( 0.515 0.000 0.000) 0.515 7.660 ( -7.485 0.000 0.000) 7.485 7.660 ( 7.485 0.000 0.000) 7.485 7.934 ( -1.036 0.000 0.000) 1.036 7.934 ( 1.036 0.000 0.000) 1.036 8.149 ( -7.551 0.000 0.000) 7.551 8.149 ( 7.551 0.000 0.000) 7.551 15.993 ( -15.086 0.000 0.000) 15.086 15.993 ( 15.086 0.000 0.000) 15.086 17.074 ( -7.766 0.000 0.000) 7.766 17.074 ( 7.766 0.000 0.000) 7.766 17.418 ( -1.788 0.000 0.000) 1.788 17.418 ( 1.788 0.000 0.000) 1.788 17.546 ( -0.066 0.000 0.000) 0.066 17.546 ( 0.066 0.000 0.000) 0.066 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 12.616 0.000) 12.616 0.289 ( 0.000 14.413 0.000) 14.413 0.545 ( 0.000 26.261 0.000) 26.261 1.011 ( 0.000 3.328 0.000) 3.328 1.039 ( 0.000 -0.930 0.000) 0.930 1.144 ( 0.000 1.849 0.000) 1.849 1.231 ( 0.000 0.058 0.000) 0.058 1.275 ( 0.000 -6.408 0.000) 6.408 1.484 ( 0.000 2.608 0.000) 2.608 1.558 ( 0.000 -3.052 0.000) 3.052 1.564 ( 0.000 6.088 0.000) 6.088 1.656 ( 0.000 -1.624 0.000) 1.624 1.721 ( 0.000 -2.080 0.000) 2.080 1.731 ( 0.000 1.568 0.000) 1.568 1.800 ( 0.000 -0.750 0.000) 0.750 1.873 ( 0.000 4.761 0.000) 4.761 2.041 ( 0.000 -3.979 0.000) 3.979 2.052 ( 0.000 1.288 0.000) 1.288 2.057 ( 0.000 -1.431 0.000) 1.431 2.223 ( 0.000 -0.323 0.000) 0.323 2.264 ( 0.000 0.036 0.000) 0.036 2.429 ( 0.000 1.143 0.000) 1.143 2.484 ( 0.000 -2.575 0.000) 2.575 2.622 ( 0.000 5.287 0.000) 5.287 2.794 ( 0.000 -4.130 0.000) 4.130 2.992 ( 0.000 5.069 0.000) 5.069 3.013 ( 0.000 3.151 0.000) 3.151 3.130 ( 0.000 0.859 0.000) 0.859 3.379 ( 0.000 -4.115 0.000) 4.115 3.402 ( 0.000 1.144 0.000) 1.144 3.407 ( 0.000 6.716 0.000) 6.716 3.423 ( 0.000 -4.859 0.000) 4.859 3.511 ( 0.000 2.301 0.000) 2.301 3.559 ( 0.000 2.197 0.000) 2.197 3.610 ( 0.000 3.872 0.000) 3.872 3.684 ( 0.000 3.446 0.000) 3.446 3.686 ( 0.000 5.288 0.000) 5.288 3.836 ( 0.000 -0.274 0.000) 0.274 3.842 ( 0.000 4.261 0.000) 4.261 3.858 ( 0.000 -0.164 0.000) 0.164 3.962 ( 0.000 3.031 0.000) 3.031 4.013 ( 0.000 -1.352 0.000) 1.352 4.337 ( 0.000 2.861 0.000) 2.861 4.457 ( 0.000 -0.587 0.000) 0.587 4.579 ( 0.000 -4.382 0.000) 4.382 4.820 ( 0.000 -12.886 0.000) 12.886 4.838 ( 0.000 -5.647 0.000) 5.647 4.891 ( 0.000 5.045 0.000) 5.045 5.234 ( 0.000 -10.600 0.000) 10.600 5.411 ( 0.000 -1.127 0.000) 1.127 5.433 ( 0.000 11.151 0.000) 11.151 5.586 ( 0.000 0.066 0.000) 0.066 5.958 ( 0.000 3.001 0.000) 3.001 6.141 ( 0.000 6.631 0.000) 6.631 6.238 ( 0.000 3.108 0.000) 3.108 7.117 ( 0.000 -6.175 0.000) 6.175 7.146 ( 0.000 2.413 0.000) 2.413 7.213 ( 0.000 0.602 0.000) 0.602 7.386 ( 0.000 -2.240 0.000) 2.240 7.812 ( 0.000 -2.139 0.000) 2.139 7.825 ( 0.000 -5.352 0.000) 5.352 7.917 ( 0.000 -1.612 0.000) 1.612 8.345 ( 0.000 1.876 0.000) 1.876 8.424 ( 0.000 0.625 0.000) 0.625 15.613 ( 0.000 0.148 0.000) 0.148 15.643 ( 0.000 -0.184 0.000) 0.184 16.607 ( 0.000 -1.955 0.000) 1.955 16.611 ( 0.000 -2.070 0.000) 2.070 17.331 ( 0.000 0.362 0.000) 0.362 17.428 ( 0.000 -2.022 0.000) 2.022 17.496 ( 0.000 -1.476 0.000) 1.476 17.518 ( 0.000 -3.189 0.000) 3.189 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 10.745 7.556 0.000) 13.136 0.438 ( 10.051 10.870 0.000) 14.805 0.766 ( 18.681 15.563 0.000) 24.314 0.891 ( -10.783 1.630 0.000) 10.905 0.892 ( -9.268 5.172 0.000) 10.613 1.212 ( 4.657 0.857 0.000) 4.735 1.274 ( -0.862 -5.410 0.000) 5.479 1.331 ( 5.666 -3.595 0.000) 6.710 1.447 ( -2.696 2.571 0.000) 3.726 1.568 ( 0.347 7.174 0.000) 7.182 1.589 ( 2.362 -2.877 0.000) 3.722 1.652 ( -2.052 -3.163 0.000) 3.770 1.655 ( -3.932 5.182 0.000) 6.505 1.706 ( -3.960 -1.463 0.000) 4.222 1.811 ( 3.323 2.413 0.000) 4.106 1.851 ( 4.763 0.749 0.000) 4.822 1.941 ( -8.104 1.626 0.000) 8.265 1.961 ( -7.091 -2.345 0.000) 7.469 2.029 ( -2.579 -0.212 0.000) 2.587 2.180 ( -4.642 -0.248 0.000) 4.649 2.402 ( 9.633 -2.918 0.000) 10.065 2.460 ( 3.084 -0.060 0.000) 3.084 2.606 ( 4.784 -4.145 0.000) 6.330 2.637 ( 1.745 5.675 0.000) 5.938 2.786 ( -1.815 -4.008 0.000) 4.400 2.854 ( -8.087 6.340 0.000) 10.276 3.042 ( 2.092 2.830 0.000) 3.519 3.119 ( -1.051 0.989 0.000) 1.443 3.371 ( -0.247 -2.931 0.000) 2.941 3.375 ( 0.017 -2.547 0.000) 2.547 3.408 ( 0.194 6.551 0.000) 6.554 3.462 ( -1.159 2.036 0.000) 2.343 3.541 ( 2.859 3.013 0.000) 4.154 3.609 ( 3.420 -0.122 0.000) 3.422 3.639 ( 0.723 1.972 0.000) 2.101 3.665 ( -1.632 4.872 0.000) 5.138 3.692 ( 1.392 3.585 0.000) 3.846 3.812 ( -0.832 -1.532 0.000) 1.743 3.853 ( 1.618 0.488 0.000) 1.690 3.895 ( 1.151 2.053 0.000) 2.353 3.968 ( -2.840 2.374 0.000) 3.702 3.990 ( -2.107 -1.081 0.000) 2.368 4.424 ( 6.882 1.133 0.000) 6.974 4.467 ( 0.970 -0.666 0.000) 1.177 4.575 ( 0.181 -3.611 0.000) 3.615 4.735 ( -4.695 -6.429 0.000) 7.960 4.924 ( 3.129 2.911 0.000) 4.274 4.926 ( 4.505 -10.509 0.000) 11.433 5.240 ( 0.205 -8.932 0.000) 8.934 5.363 ( -5.821 9.364 0.000) 11.026 5.447 ( 2.967 0.689 0.000) 3.046 5.575 ( -1.546 1.243 0.000) 1.984 5.954 ( 0.433 2.378 0.000) 2.417 6.068 ( -4.528 5.948 0.000) 7.476 6.365 ( 9.813 1.055 0.000) 9.870 6.885 ( -14.161 -3.604 0.000) 14.612 7.142 ( 0.139 3.844 0.000) 3.846 7.247 ( -4.801 7.467 0.000) 8.877 7.454 ( 9.412 -2.265 0.000) 9.681 7.750 ( -4.559 -3.052 0.000) 5.486 7.875 ( 2.726 -3.002 0.000) 4.055 7.986 ( 6.599 -1.593 0.000) 6.789 8.070 ( -12.946 9.321 0.000) 15.952 8.291 ( -5.374 1.304 0.000) 5.530 15.742 ( 9.420 0.087 0.000) 9.420 16.314 ( -15.881 -0.092 0.000) 15.881 16.553 ( 38.092 -41.421 0.000) 56.273 16.823 ( 7.891 -6.402 0.000) 10.161 17.330 ( 0.344 -0.066 0.000) 0.351 17.411 ( -1.683 -2.759 0.000) 3.232 17.500 ( 0.306 -1.921 0.000) 1.946 17.513 ( -0.369 -2.995 0.000) 3.018 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -4.344 4.213 0.000) 6.051 0.585 ( 4.344 4.213 0.000) 6.051 0.714 ( -2.873 7.935 0.000) 8.439 0.714 ( 2.873 7.935 0.000) 8.439 1.139 ( -14.021 2.070 0.000) 14.173 1.139 ( 14.021 2.070 0.000) 14.173 1.321 ( -4.930 0.063 0.000) 4.930 1.321 ( 4.930 0.063 0.000) 4.930 1.503 ( -6.810 0.816 0.000) 6.858 1.503 ( 6.810 0.816 0.000) 6.858 1.605 ( -1.337 0.332 0.000) 1.378 1.605 ( 1.337 0.332 0.000) 1.378 1.639 ( -0.303 0.638 0.000) 0.707 1.639 ( 0.303 0.638 0.000) 0.707 1.851 ( -0.501 -0.446 0.000) 0.671 1.851 ( 0.501 -0.446 0.000) 0.671 1.912 ( -4.327 0.154 0.000) 4.330 1.912 ( 4.327 0.154 0.000) 4.330 2.050 ( -7.097 0.835 0.000) 7.146 2.050 ( 7.097 0.835 0.000) 7.146 2.509 ( -0.029 -2.811 0.000) 2.811 2.509 ( 0.029 -2.811 0.000) 2.811 2.687 ( -1.540 3.521 0.000) 3.843 2.687 ( 1.540 3.521 0.000) 3.843 2.726 ( -1.565 -0.385 0.000) 1.612 2.726 ( 1.565 -0.385 0.000) 1.612 3.087 ( -2.118 1.843 0.000) 2.807 3.087 ( 2.118 1.843 0.000) 2.807 3.374 ( -0.285 -2.699 0.000) 2.714 3.374 ( 0.285 -2.699 0.000) 2.714 3.425 ( -1.658 5.350 0.000) 5.601 3.425 ( 1.658 5.350 0.000) 5.601 3.609 ( -3.099 3.646 0.000) 4.785 3.609 ( 3.099 3.646 0.000) 4.785 3.644 ( -0.768 2.386 0.000) 2.506 3.644 ( 0.768 2.386 0.000) 2.506 3.762 ( -4.381 -1.090 0.000) 4.515 3.762 ( 4.381 -1.090 0.000) 4.515 3.890 ( -1.571 1.805 0.000) 2.393 3.890 ( 1.571 1.805 0.000) 2.393 3.944 ( -1.675 0.988 0.000) 1.944 3.944 ( 1.675 0.988 0.000) 1.944 4.488 ( -0.480 -0.871 0.000) 0.994 4.488 ( 0.480 -0.871 0.000) 0.994 4.634 ( -5.204 -3.183 0.000) 6.100 4.634 ( 5.204 -3.183 0.000) 6.100 4.977 ( -0.458 -5.752 0.000) 5.770 4.977 ( 0.458 -5.752 0.000) 5.770 5.260 ( -3.006 1.361 0.000) 3.300 5.260 ( 3.006 1.361 0.000) 3.300 5.519 ( -3.710 2.386 0.000) 4.411 5.519 ( 3.710 2.386 0.000) 4.411 5.989 ( -3.037 3.265 0.000) 4.459 5.989 ( 3.037 3.265 0.000) 4.459 6.602 ( -13.451 -1.812 0.000) 13.572 6.602 ( 13.451 -1.812 0.000) 13.572 7.168 ( -2.598 7.347 0.000) 7.792 7.168 ( 2.598 7.347 0.000) 7.792 7.630 ( -7.436 -2.973 0.000) 8.008 7.630 ( 7.436 -2.973 0.000) 8.008 7.932 ( -3.571 0.186 0.000) 3.575 7.932 ( 3.571 0.186 0.000) 3.575 8.147 ( -8.411 -0.320 0.000) 8.417 8.147 ( 8.411 -0.320 0.000) 8.417 15.996 ( -15.085 0.412 0.000) 15.091 15.996 ( 15.085 0.412 0.000) 15.091 16.894 ( -2.689 -18.127 0.000) 18.326 16.894 ( 2.689 -18.127 0.000) 18.326 17.363 ( -2.708 -2.971 0.000) 4.020 17.363 ( 2.708 -2.971 0.000) 4.020 17.506 ( -0.331 -2.501 0.000) 2.523 17.506 ( 0.331 -2.501 0.000) 2.523 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 12.790 0.000) 12.790 0.553 ( 0.000 12.426 0.000) 12.426 0.990 ( 0.000 9.105 0.000) 9.105 1.010 ( 0.000 7.648 0.000) 7.648 1.091 ( 0.000 4.373 0.000) 4.373 1.127 ( 0.000 -6.932 0.000) 6.932 1.194 ( 0.000 0.674 0.000) 0.674 1.242 ( 0.000 1.269 0.000) 1.269 1.490 ( 0.000 -3.728 0.000) 3.728 1.537 ( 0.000 2.096 0.000) 2.096 1.601 ( 0.000 -0.776 0.000) 0.776 1.618 ( 0.000 -1.987 0.000) 1.987 1.693 ( 0.000 -0.365 0.000) 0.365 1.785 ( 0.000 -0.447 0.000) 0.447 1.797 ( 0.000 2.941 0.000) 2.941 1.936 ( 0.000 -6.439 0.000) 6.439 1.958 ( 0.000 3.378 0.000) 3.378 2.023 ( 0.000 -1.810 0.000) 1.810 2.097 ( 0.000 3.352 0.000) 3.352 2.219 ( 0.000 -0.143 0.000) 0.143 2.270 ( 0.000 0.663 0.000) 0.663 2.419 ( 0.000 -3.804 0.000) 3.804 2.464 ( 0.000 2.452 0.000) 2.452 2.703 ( 0.000 -4.968 0.000) 4.968 2.782 ( 0.000 10.965 0.000) 10.965 3.079 ( 0.000 3.250 0.000) 3.250 3.131 ( 0.000 8.741 0.000) 8.741 3.135 ( 0.000 -0.168 0.000) 0.168 3.294 ( 0.000 -3.932 0.000) 3.932 3.320 ( 0.000 -5.244 0.000) 5.244 3.441 ( 0.000 2.208 0.000) 2.208 3.469 ( 0.000 -4.522 0.000) 4.522 3.548 ( 0.000 6.444 0.000) 6.444 3.689 ( 0.000 3.329 0.000) 3.329 3.731 ( 0.000 12.913 0.000) 12.913 3.760 ( 0.000 3.064 0.000) 3.064 3.764 ( 0.000 -0.052 0.000) 0.052 3.827 ( 0.000 0.111 0.000) 0.111 3.893 ( 0.000 6.665 0.000) 6.665 3.975 ( 0.000 9.964 0.000) 9.964 3.979 ( 0.000 -1.874 0.000) 1.874 4.062 ( 0.000 6.840 0.000) 6.840 4.355 ( 0.000 -2.310 0.000) 2.310 4.445 ( 0.000 -0.542 0.000) 0.542 4.490 ( 0.000 -4.506 0.000) 4.506 4.567 ( 0.000 -12.828 0.000) 12.828 4.702 ( 0.000 -7.756 0.000) 7.756 4.964 ( 0.000 -16.720 0.000) 16.720 5.008 ( 0.000 6.659 0.000) 6.659 5.360 ( 0.000 -3.915 0.000) 3.915 5.582 ( 0.000 -0.236 0.000) 0.236 5.583 ( 0.000 3.714 0.000) 3.714 6.072 ( 0.000 9.125 0.000) 9.125 6.303 ( 0.000 8.993 0.000) 8.993 6.347 ( 0.000 7.575 0.000) 7.575 6.929 ( 0.000 -12.843 0.000) 12.843 7.213 ( 0.000 4.449 0.000) 4.449 7.230 ( 0.000 1.189 0.000) 1.189 7.339 ( 0.000 -2.372 0.000) 2.372 7.686 ( 0.000 -8.701 0.000) 8.701 7.766 ( 0.000 -2.069 0.000) 2.069 7.865 ( 0.000 -3.489 0.000) 3.489 8.389 ( 0.000 2.341 0.000) 2.341 8.437 ( 0.000 0.646 0.000) 0.646 15.617 ( 0.000 0.278 0.000) 0.278 15.638 ( 0.000 -0.323 0.000) 0.323 16.559 ( 0.000 -2.676 0.000) 2.676 16.560 ( 0.000 -2.809 0.000) 2.809 17.344 ( 0.000 0.953 0.000) 0.953 17.387 ( 0.000 -1.751 0.000) 1.751 17.447 ( 0.000 -3.638 0.000) 3.638 17.457 ( 0.000 -2.342 0.000) 2.342 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 6.422 10.747 0.000) 12.519 0.653 ( 7.925 10.548 0.000) 13.193 0.926 ( -7.255 1.724 0.000) 7.457 1.001 ( -6.774 4.836 0.000) 8.323 1.062 ( 5.681 11.598 0.000) 12.914 1.156 ( 1.465 -5.463 0.000) 5.656 1.235 ( 3.275 0.101 0.000) 3.276 1.278 ( 3.612 -0.290 0.000) 3.624 1.481 ( -1.342 -1.098 0.000) 1.734 1.536 ( 0.669 -0.612 0.000) 0.907 1.583 ( -1.952 -2.640 0.000) 3.283 1.629 ( 0.955 -1.546 0.000) 1.817 1.724 ( 1.893 2.124 0.000) 2.845 1.731 ( -4.017 3.352 0.000) 5.232 1.844 ( 2.938 0.562 0.000) 2.991 1.880 ( 0.203 0.550 0.000) 0.586 1.911 ( -5.469 -1.297 0.000) 5.621 1.999 ( -7.931 4.348 0.000) 9.045 2.010 ( -0.543 -1.626 0.000) 1.715 2.175 ( -4.500 -0.467 0.000) 4.524 2.365 ( 7.790 -0.772 0.000) 7.828 2.474 ( 0.882 1.535 0.000) 1.770 2.512 ( 5.798 -4.932 0.000) 7.612 2.690 ( -1.637 -4.860 0.000) 5.128 2.807 ( 2.402 10.975 0.000) 11.235 3.028 ( -7.211 10.288 0.000) 12.564 3.102 ( 0.857 3.644 0.000) 3.743 3.131 ( -0.269 0.361 0.000) 0.450 3.301 ( 0.098 -4.321 0.000) 4.322 3.304 ( 0.594 -3.394 0.000) 3.446 3.495 ( 2.176 0.681 0.000) 2.280 3.507 ( 2.509 -4.246 0.000) 4.932 3.546 ( 1.186 5.738 0.000) 5.859 3.692 ( 0.466 2.519 0.000) 2.562 3.725 ( -0.385 6.924 0.000) 6.935 3.759 ( -2.290 -3.071 0.000) 3.830 3.774 ( 1.090 5.956 0.000) 6.055 3.818 ( -3.707 10.089 0.000) 10.748 3.863 ( 3.166 2.024 0.000) 3.758 3.976 ( -0.030 -0.160 0.000) 0.163 3.986 ( -0.263 7.337 0.000) 7.342 4.034 ( -2.905 4.058 0.000) 4.990 4.426 ( 4.392 -1.766 0.000) 4.734 4.454 ( 0.726 -0.360 0.000) 0.810 4.506 ( 1.888 -3.393 0.000) 3.883 4.571 ( 0.087 -10.419 0.000) 10.420 4.728 ( 2.537 -9.572 0.000) 9.903 4.882 ( -4.388 -11.043 0.000) 11.883 5.132 ( 8.446 1.716 0.000) 8.619 5.422 ( 5.512 -3.024 0.000) 6.287 5.494 ( -6.817 4.178 0.000) 7.995 5.591 ( -1.098 0.244 0.000) 1.124 6.056 ( -0.505 8.430 0.000) 8.445 6.224 ( -6.446 8.944 0.000) 11.025 6.399 ( 4.706 2.204 0.000) 5.196 6.770 ( -11.621 -8.621 0.000) 14.470 7.242 ( 2.874 6.068 0.000) 6.715 7.313 ( 2.404 0.921 0.000) 2.574 7.399 ( 7.141 -2.943 0.000) 7.724 7.661 ( -3.513 -6.038 0.000) 6.985 7.817 ( 5.007 -2.180 0.000) 5.460 7.937 ( 7.300 -3.344 0.000) 8.030 8.221 ( -15.723 5.681 0.000) 16.718 8.318 ( -7.187 1.132 0.000) 7.275 15.747 ( 10.278 0.556 0.000) 10.293 16.024 ( 29.786 -15.521 0.000) 33.588 16.320 ( -14.286 0.942 0.000) 14.317 16.654 ( -0.396 -9.952 0.000) 9.960 17.341 ( -0.214 0.996 0.000) 1.018 17.366 ( -1.593 -1.307 0.000) 2.061 17.453 ( 0.373 -3.064 0.000) 3.087 17.458 ( 0.029 -2.398 0.000) 2.398 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -7.284 8.372 0.000) 11.097 0.717 ( 7.284 8.372 0.000) 11.097 0.854 ( -6.319 6.111 0.000) 8.790 0.854 ( 6.319 6.111 0.000) 8.790 1.156 ( -2.361 -0.848 0.000) 2.508 1.156 ( 2.361 -0.848 0.000) 2.508 1.303 ( -2.595 -1.845 0.000) 3.184 1.303 ( 2.595 -1.845 0.000) 3.184 1.544 ( -7.412 2.092 0.000) 7.702 1.544 ( 7.412 2.092 0.000) 7.702 1.549 ( -1.683 -2.851 0.000) 3.311 1.549 ( 1.683 -2.851 0.000) 3.311 1.722 ( -2.620 4.948 0.000) 5.599 1.722 ( 2.620 4.948 0.000) 5.599 1.858 ( -2.416 1.428 0.000) 2.806 1.858 ( 2.416 1.428 0.000) 2.806 1.904 ( -0.492 -0.644 0.000) 0.810 1.904 ( 0.492 -0.644 0.000) 0.810 2.058 ( -5.871 -0.443 0.000) 5.887 2.058 ( 5.871 -0.443 0.000) 5.887 2.474 ( -1.967 -0.693 0.000) 2.085 2.474 ( 1.967 -0.693 0.000) 2.085 2.620 ( -5.077 -4.818 0.000) 6.999 2.620 ( 5.077 -4.818 0.000) 6.999 2.888 ( -5.807 11.564 0.000) 12.940 2.888 ( 5.807 11.564 0.000) 12.940 3.122 ( -0.734 1.767 0.000) 1.914 3.122 ( 0.734 1.767 0.000) 1.914 3.309 ( -0.218 -3.392 0.000) 3.399 3.309 ( 0.218 -3.392 0.000) 3.399 3.513 ( -0.290 1.752 0.000) 1.776 3.513 ( 0.290 1.752 0.000) 1.776 3.644 ( -6.406 -0.707 0.000) 6.445 3.644 ( 6.406 -0.707 0.000) 6.445 3.713 ( -0.809 2.083 0.000) 2.235 3.713 ( 0.809 2.083 0.000) 2.235 3.794 ( -0.683 6.819 0.000) 6.853 3.794 ( 0.683 6.819 0.000) 6.853 3.936 ( -3.815 4.965 0.000) 6.261 3.936 ( 3.815 4.965 0.000) 6.261 3.989 ( -1.346 2.644 0.000) 2.967 3.989 ( 1.346 2.644 0.000) 2.967 4.463 ( -0.091 -1.286 0.000) 1.289 4.463 ( 0.091 -1.286 0.000) 1.289 4.556 ( -1.909 -5.191 0.000) 5.531 4.556 ( 1.909 -5.191 0.000) 5.531 4.797 ( -4.072 -11.806 0.000) 12.489 4.797 ( 4.072 -11.806 0.000) 12.489 5.321 ( -9.749 4.400 0.000) 10.696 5.321 ( 9.749 4.400 0.000) 10.696 5.535 ( -4.638 -0.899 0.000) 4.725 5.535 ( 4.638 -0.899 0.000) 4.725 6.096 ( -4.879 7.544 0.000) 8.984 6.096 ( 4.879 7.544 0.000) 8.984 6.546 ( -9.789 -4.174 0.000) 10.642 6.546 ( 9.789 -4.174 0.000) 10.642 7.305 ( -2.503 5.774 0.000) 6.293 7.305 ( 2.503 5.774 0.000) 6.293 7.553 ( -6.934 -4.532 0.000) 8.284 7.553 ( 6.934 -4.532 0.000) 8.284 7.955 ( -9.625 2.381 0.000) 9.916 7.955 ( 9.625 2.381 0.000) 9.916 8.131 ( -10.623 -1.477 0.000) 10.725 8.131 ( 10.623 -1.477 0.000) 10.725 16.014 ( -15.283 1.716 0.000) 15.379 16.014 ( 15.283 1.716 0.000) 15.379 16.503 ( -15.620 -18.550 0.000) 24.251 16.503 ( 15.620 -18.550 0.000) 24.251 17.342 ( -0.580 0.362 0.000) 0.683 17.342 ( 0.580 0.362 0.000) 0.683 17.457 ( -0.105 -2.584 0.000) 2.586 17.457 ( 0.105 -2.584 0.000) 2.586 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 12.102 0.000) 12.102 0.765 ( 0.000 9.168 0.000) 9.168 0.911 ( 0.000 -5.981 0.000) 5.981 0.955 ( 0.000 -10.217 0.000) 10.217 1.166 ( 0.000 3.056 0.000) 3.056 1.202 ( 0.000 -0.537 0.000) 0.537 1.286 ( 0.000 3.087 0.000) 3.087 1.295 ( 0.000 7.714 0.000) 7.714 1.434 ( 0.000 0.517 0.000) 0.517 1.529 ( 0.000 -3.798 0.000) 3.798 1.583 ( 0.000 -0.575 0.000) 0.575 1.587 ( 0.000 -1.006 0.000) 1.006 1.719 ( 0.000 3.044 0.000) 3.044 1.789 ( 0.000 0.872 0.000) 0.872 1.809 ( 0.000 -6.007 0.000) 6.007 1.811 ( 0.000 -0.866 0.000) 0.866 1.995 ( 0.000 0.584 0.000) 0.584 1.999 ( 0.000 -0.422 0.000) 0.422 2.165 ( 0.000 3.082 0.000) 3.082 2.208 ( 0.000 -1.274 0.000) 1.274 2.294 ( 0.000 1.959 0.000) 1.959 2.347 ( 0.000 -3.378 0.000) 3.378 2.524 ( 0.000 3.742 0.000) 3.742 2.607 ( 0.000 -4.709 0.000) 4.709 3.015 ( 0.000 11.125 0.000) 11.125 3.126 ( 0.000 -1.152 0.000) 1.152 3.141 ( 0.000 3.345 0.000) 3.345 3.213 ( 0.000 -3.824 0.000) 3.824 3.246 ( 0.000 -0.110 0.000) 0.110 3.321 ( 0.000 8.160 0.000) 8.160 3.339 ( 0.000 -8.046 0.000) 8.046 3.443 ( 0.000 -3.121 0.000) 3.121 3.662 ( 0.000 5.125 0.000) 5.125 3.726 ( 0.000 0.698 0.000) 0.698 3.737 ( 0.000 -1.086 0.000) 1.086 3.745 ( 0.000 -3.251 0.000) 3.251 3.882 ( 0.000 3.774 0.000) 3.774 3.937 ( 0.000 -1.446 0.000) 1.446 4.014 ( 0.000 14.178 0.000) 14.178 4.071 ( 0.000 9.843 0.000) 9.843 4.214 ( 0.000 8.385 0.000) 8.385 4.216 ( 0.000 6.512 0.000) 6.512 4.267 ( 0.000 1.223 0.000) 1.223 4.296 ( 0.000 -13.929 0.000) 13.929 4.386 ( 0.000 -5.882 0.000) 5.882 4.469 ( 0.000 2.296 0.000) 2.296 4.557 ( 0.000 -6.483 0.000) 6.483 4.608 ( 0.000 -18.967 0.000) 18.967 5.141 ( 0.000 6.764 0.000) 6.764 5.264 ( 0.000 -5.746 0.000) 5.746 5.585 ( 0.000 0.658 0.000) 0.658 5.602 ( 0.000 -0.682 0.000) 0.682 6.315 ( 0.000 15.317 0.000) 15.317 6.451 ( 0.000 5.168 0.000) 5.168 6.472 ( 0.000 3.425 0.000) 3.425 6.636 ( 0.000 -16.613 0.000) 16.613 7.258 ( 0.000 1.698 0.000) 1.698 7.295 ( 0.000 -2.072 0.000) 2.072 7.326 ( 0.000 7.442 0.000) 7.442 7.500 ( 0.000 -9.857 0.000) 9.857 7.751 ( 0.000 0.753 0.000) 0.753 7.794 ( 0.000 -3.363 0.000) 3.363 8.428 ( 0.000 1.453 0.000) 1.453 8.443 ( 0.000 -0.165 0.000) 0.165 15.624 ( 0.000 0.367 0.000) 0.367 15.631 ( 0.000 -0.386 0.000) 0.386 16.517 ( 0.000 -1.289 0.000) 1.289 16.517 ( 0.000 -1.289 0.000) 1.289 17.369 ( 0.000 0.011 0.000) 0.011 17.370 ( 0.000 1.737 0.000) 1.737 17.389 ( 0.000 -2.060 0.000) 2.060 17.410 ( 0.000 -2.355 0.000) 2.355 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.793 10.857 0.000) 11.500 0.828 ( 5.425 7.077 0.000) 8.917 0.924 ( 0.189 -2.594 0.000) 2.601 0.967 ( 0.573 -8.140 0.000) 8.160 1.144 ( -1.417 3.889 0.000) 4.139 1.193 ( -4.690 5.141 0.000) 6.959 1.213 ( 0.618 -2.551 0.000) 2.625 1.293 ( -2.999 -3.006 0.000) 4.246 1.470 ( 3.414 3.381 0.000) 4.805 1.535 ( 0.445 -1.535 0.000) 1.598 1.558 ( -1.696 0.322 0.000) 1.726 1.587 ( -0.446 -2.212 0.000) 2.257 1.767 ( 4.002 2.643 0.000) 4.796 1.786 ( -0.050 2.451 0.000) 2.452 1.828 ( 2.430 -3.469 0.000) 4.235 1.829 ( 1.399 -1.765 0.000) 2.252 1.939 ( -3.891 1.805 0.000) 4.290 1.974 ( -1.338 -1.876 0.000) 2.305 2.089 ( -6.744 4.232 0.000) 7.962 2.152 ( -5.285 -2.141 0.000) 5.702 2.373 ( 6.417 1.570 0.000) 6.606 2.426 ( 5.786 -3.742 0.000) 6.891 2.520 ( -0.652 3.155 0.000) 3.222 2.595 ( -1.513 -4.538 0.000) 4.784 3.039 ( 2.281 10.632 0.000) 10.874 3.135 ( 0.813 -0.468 0.000) 0.938 3.145 ( -0.099 3.282 0.000) 3.283 3.209 ( -2.066 -2.423 0.000) 3.185 3.263 ( 1.239 0.426 0.000) 1.310 3.277 ( -1.558 9.480 0.000) 9.607 3.372 ( 3.026 -8.546 0.000) 9.066 3.449 ( 0.027 -6.159 0.000) 6.159 3.652 ( -0.477 4.637 0.000) 4.662 3.720 ( -1.032 0.293 0.000) 1.073 3.723 ( -1.506 -0.241 0.000) 1.525 3.726 ( -1.429 -2.929 0.000) 3.259 3.903 ( 1.771 4.445 0.000) 4.784 3.958 ( 1.903 -0.726 0.000) 2.037 4.007 ( -4.362 7.814 0.000) 8.949 4.050 ( 3.238 13.447 0.000) 13.832 4.084 ( -5.420 0.400 0.000) 5.434 4.197 ( -2.547 13.043 0.000) 13.290 4.328 ( 2.892 -13.919 0.000) 14.216 4.387 ( 3.481 -2.819 0.000) 4.479 4.428 ( 3.576 -2.146 0.000) 4.171 4.472 ( 0.270 2.581 0.000) 2.595 4.566 ( 0.691 -6.833 0.000) 6.868 4.593 ( -1.121 -15.470 0.000) 15.510 5.227 ( 7.911 6.004 0.000) 9.932 5.339 ( 6.875 -5.225 0.000) 8.635 5.549 ( -4.087 2.022 0.000) 4.560 5.581 ( -2.339 -1.217 0.000) 2.637 6.277 ( -2.669 13.598 0.000) 13.858 6.373 ( -6.586 5.573 0.000) 8.628 6.427 ( -2.497 -0.097 0.000) 2.499 6.550 ( -6.800 -13.454 0.000) 15.075 7.325 ( 4.600 0.766 0.000) 4.664 7.351 ( 5.263 -1.920 0.000) 5.602 7.373 ( 3.109 7.291 0.000) 7.927 7.522 ( -0.042 -7.796 0.000) 7.797 7.809 ( 6.701 1.489 0.000) 6.864 7.864 ( 7.621 -3.712 0.000) 8.477 8.299 ( -12.537 2.582 0.000) 12.801 8.327 ( -9.609 -0.366 0.000) 9.616 15.769 ( 12.647 1.945 0.000) 12.795 15.836 ( 18.258 -5.515 0.000) 19.073 16.363 ( -11.700 3.766 0.000) 12.291 16.475 ( -7.532 -7.761 0.000) 10.815 17.364 ( -0.189 0.976 0.000) 0.994 17.368 ( -0.156 1.817 0.000) 1.823 17.398 ( 0.581 -2.385 0.000) 2.455 17.410 ( -0.054 -2.404 0.000) 2.405 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -4.950 6.560 0.000) 8.218 0.872 ( 4.950 6.560 0.000) 8.218 0.936 ( -4.149 1.014 0.000) 4.272 0.936 ( 4.150 1.014 0.000) 4.272 1.141 ( -1.062 1.466 0.000) 1.810 1.141 ( 1.062 1.466 0.000) 1.810 1.230 ( -1.902 -5.586 0.000) 5.901 1.230 ( 1.902 -5.586 0.000) 5.901 1.531 ( -1.247 0.952 0.000) 1.568 1.531 ( 1.247 0.952 0.000) 1.568 1.556 ( -2.514 -0.812 0.000) 2.642 1.556 ( 2.514 -0.812 0.000) 2.642 1.803 ( -1.480 3.266 0.000) 3.586 1.803 ( 1.480 3.266 0.000) 3.586 1.854 ( -0.593 -2.022 0.000) 2.108 1.854 ( 0.593 -2.022 0.000) 2.108 1.944 ( -5.889 4.392 0.000) 7.346 1.944 ( 5.889 4.392 0.000) 7.346 2.023 ( -6.281 -3.120 0.000) 7.013 2.023 ( 6.281 -3.120 0.000) 7.013 2.482 ( -3.560 1.555 0.000) 3.885 2.482 ( 3.560 1.555 0.000) 3.885 2.534 ( -4.588 -3.717 0.000) 5.905 2.534 ( 4.588 -3.717 0.000) 5.905 3.104 ( -3.861 7.803 0.000) 8.706 3.104 ( 3.861 7.803 0.000) 8.706 3.157 ( -1.455 1.134 0.000) 1.845 3.157 ( 1.455 1.134 0.000) 1.845 3.278 ( -0.054 2.762 0.000) 2.763 3.278 ( 0.054 2.762 0.000) 2.763 3.431 ( -2.042 -8.754 0.000) 8.989 3.431 ( 2.042 -8.754 0.000) 8.989 3.669 ( -2.439 2.528 0.000) 3.513 3.669 ( 2.439 2.528 0.000) 3.513 3.708 ( -0.017 -1.333 0.000) 1.333 3.708 ( 0.017 -1.333 0.000) 1.333 3.943 ( -2.230 5.886 0.000) 6.294 3.943 ( 2.230 5.886 0.000) 6.294 4.006 ( -2.876 -0.574 0.000) 2.933 4.006 ( 2.876 -0.574 0.000) 2.933 4.127 ( -4.055 13.079 0.000) 13.693 4.127 ( 4.055 13.079 0.000) 13.693 4.388 ( -2.324 -11.428 0.000) 11.662 4.388 ( 2.324 -11.428 0.000) 11.662 4.473 ( -0.556 1.831 0.000) 1.913 4.473 ( 0.556 1.831 0.000) 1.913 4.578 ( -0.451 -8.870 0.000) 8.882 4.578 ( 0.451 -8.870 0.000) 8.882 5.412 ( -9.113 4.615 0.000) 10.215 5.412 ( 9.113 4.615 0.000) 10.215 5.491 ( -6.787 -3.347 0.000) 7.567 5.491 ( 6.787 -3.347 0.000) 7.567 6.265 ( -2.583 9.265 0.000) 9.618 6.265 ( 2.583 9.265 0.000) 9.618 6.433 ( -3.584 -7.423 0.000) 8.243 6.433 ( 3.584 -7.423 0.000) 8.243 7.392 ( -1.570 3.637 0.000) 3.962 7.392 ( 1.570 3.637 0.000) 3.962 7.466 ( -5.011 -4.188 0.000) 6.530 7.466 ( 5.011 -4.188 0.000) 6.530 8.019 ( -13.489 3.755 0.000) 14.002 8.019 ( 13.489 3.755 0.000) 14.002 8.087 ( -13.000 -2.982 0.000) 13.337 8.087 ( 13.000 -2.982 0.000) 13.337 16.074 ( -16.098 4.817 0.000) 16.803 16.074 ( 16.098 4.817 0.000) 16.803 16.220 ( -17.319 -10.595 0.000) 20.303 16.220 ( 17.319 -10.595 0.000) 20.303 17.365 ( -0.153 1.779 0.000) 1.786 17.365 ( 0.153 1.779 0.000) 1.786 17.407 ( -0.263 -2.486 0.000) 2.500 17.407 ( 0.263 -2.486 0.000) 2.500 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 11.944) 11.944 0.329 ( 0.000 0.000 16.452) 16.452 0.580 ( 0.000 0.000 27.757) 27.757 0.991 ( 0.000 0.000 1.206) 1.206 1.067 ( 0.000 0.000 1.927) 1.927 1.113 ( 0.000 0.000 -0.999) 0.999 1.172 ( 0.000 0.000 -2.999) 2.999 1.391 ( 0.000 0.000 -2.868) 2.868 1.450 ( 0.000 0.000 -0.995) 0.995 1.496 ( 0.000 0.000 6.800) 6.800 1.584 ( 0.000 0.000 -2.201) 2.201 1.621 ( 0.000 0.000 2.297) 2.297 1.672 ( 0.000 0.000 -0.100) 0.100 1.686 ( 0.000 0.000 -3.150) 3.150 1.756 ( 0.000 0.000 2.998) 2.998 1.958 ( 0.000 0.000 -5.057) 5.057 2.006 ( 0.000 0.000 7.487) 7.487 2.049 ( 0.000 0.000 -2.357) 2.357 2.103 ( 0.000 0.000 -0.235) 0.235 2.143 ( 0.000 0.000 -6.155) 6.155 2.303 ( 0.000 0.000 1.608) 1.608 2.446 ( 0.000 0.000 1.771) 1.771 2.499 ( 0.000 0.000 -6.668) 6.668 2.568 ( 0.000 0.000 5.622) 5.622 2.578 ( 0.000 0.000 -7.598) 7.598 2.971 ( 0.000 0.000 -0.583) 0.583 2.988 ( 0.000 0.000 -4.557) 4.557 3.107 ( 0.000 0.000 -0.998) 0.998 3.191 ( 0.000 0.000 -16.128) 16.128 3.238 ( 0.000 0.000 -10.465) 10.465 3.343 ( 0.000 0.000 1.069) 1.069 3.400 ( 0.000 0.000 1.463) 1.463 3.507 ( 0.000 0.000 3.922) 3.922 3.602 ( 0.000 0.000 -2.198) 2.198 3.641 ( 0.000 0.000 -0.622) 0.622 3.641 ( 0.000 0.000 4.323) 4.323 3.795 ( 0.000 0.000 -0.919) 0.919 3.816 ( 0.000 0.000 1.753) 1.753 3.902 ( 0.000 0.000 -8.440) 8.440 3.913 ( 0.000 0.000 -3.362) 3.362 3.952 ( 0.000 0.000 6.012) 6.012 4.046 ( 0.000 0.000 2.177) 2.177 4.438 ( 0.000 0.000 8.413) 8.413 4.500 ( 0.000 0.000 3.583) 3.583 4.689 ( 0.000 0.000 5.846) 5.846 4.903 ( 0.000 0.000 6.478) 6.478 4.910 ( 0.000 0.000 -0.436) 0.436 4.989 ( 0.000 0.000 -1.788) 1.788 5.264 ( 0.000 0.000 1.390) 1.390 5.376 ( 0.000 0.000 -2.921) 2.921 5.450 ( 0.000 0.000 8.584) 8.584 5.622 ( 0.000 0.000 4.022) 4.022 5.862 ( 0.000 0.000 -7.928) 7.928 6.034 ( 0.000 0.000 -1.785) 1.785 6.067 ( 0.000 0.000 -12.617) 12.617 7.067 ( 0.000 0.000 -14.255) 14.255 7.077 ( 0.000 0.000 -0.548) 0.548 7.098 ( 0.000 0.000 -2.307) 2.307 7.286 ( 0.000 0.000 6.925) 6.925 7.389 ( 0.000 0.000 5.049) 5.049 7.899 ( 0.000 0.000 -2.868) 2.868 8.007 ( 0.000 0.000 11.795) 11.795 8.274 ( 0.000 0.000 -5.053) 5.053 8.452 ( 0.000 0.000 -0.327) 0.327 15.633 ( 0.000 0.000 1.932) 1.932 15.650 ( 0.000 0.000 0.514) 0.514 16.610 ( 0.000 0.000 -1.192) 1.192 17.294 ( 0.000 0.000 -3.370) 3.370 17.387 ( 0.000 0.000 -5.755) 5.755 17.389 ( 0.000 0.000 0.127) 0.127 17.688 ( 0.000 0.000 6.671) 6.671 18.295 ( 0.000 0.000 -5.803) 5.803 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 8.066 0.000 7.598) 11.081 0.372 ( 11.675 0.000 7.332) 13.786 0.850 ( 0.681 0.000 12.182) 12.201 0.861 ( -10.224 0.000 2.400) 10.502 0.899 ( 4.797 0.000 8.889) 10.101 1.184 ( 4.818 0.000 -1.659) 5.095 1.278 ( 5.894 0.000 -3.787) 7.006 1.367 ( -2.714 0.000 -3.562) 4.478 1.450 ( 0.926 0.000 -0.484) 1.045 1.489 ( -1.600 0.000 6.411) 6.607 1.558 ( -2.506 0.000 -1.950) 3.176 1.629 ( 0.174 0.000 0.135) 0.221 1.686 ( 0.352 0.000 0.700) 0.784 1.749 ( 6.499 0.000 -0.584) 6.526 1.765 ( -0.660 0.000 2.683) 2.763 1.843 ( -8.884 0.000 -4.973) 10.181 1.938 ( -5.975 0.000 2.534) 6.490 2.005 ( -4.216 0.000 -2.236) 4.772 2.033 ( 1.092 0.000 6.475) 6.566 2.243 ( -0.224 0.000 1.394) 1.412 2.361 ( 8.091 0.000 -3.879) 8.972 2.508 ( 0.774 0.000 2.057) 2.197 2.509 ( 0.994 0.000 -6.476) 6.552 2.564 ( -1.218 0.000 -7.027) 7.132 2.634 ( 6.313 0.000 -3.924) 7.433 2.928 ( -6.153 0.000 -1.219) 6.273 2.996 ( 2.237 0.000 -0.879) 2.404 3.092 ( -1.474 0.000 -1.169) 1.881 3.186 ( 1.336 0.000 -15.242) 15.301 3.319 ( -0.138 0.000 -10.052) 10.053 3.354 ( 1.027 0.000 1.561) 1.868 3.383 ( 0.628 0.000 -3.637) 3.691 3.396 ( -0.453 0.000 1.538) 1.603 3.592 ( -0.759 0.000 -1.700) 1.861 3.622 ( -1.497 0.000 -1.154) 1.890 3.623 ( -3.297 0.000 2.726) 4.278 3.802 ( 1.061 0.000 -0.678) 1.259 3.834 ( 0.741 0.000 0.235) 0.778 3.888 ( 2.222 0.000 4.918) 5.397 3.968 ( 1.486 0.000 5.575) 5.770 4.035 ( -0.228 0.000 0.037) 0.231 4.035 ( -1.063 0.000 3.018) 3.200 4.396 ( 3.164 0.000 1.785) 3.633 4.527 ( 0.343 0.000 4.697) 4.710 4.673 ( -0.996 0.000 5.750) 5.835 4.801 ( -6.616 0.000 -0.084) 6.616 4.955 ( 4.943 0.000 6.346) 8.044 5.090 ( 6.723 0.000 -1.919) 6.992 5.219 ( -4.877 0.000 3.308) 5.893 5.336 ( -3.951 0.000 -3.207) 5.089 5.460 ( 1.942 0.000 6.702) 6.977 5.600 ( -2.431 0.000 4.188) 4.843 5.837 ( -0.151 0.000 -8.154) 8.155 5.940 ( -4.913 0.000 -4.720) 6.813 6.253 ( 12.816 0.000 -10.655) 16.667 6.853 ( -15.103 0.000 -9.146) 17.657 7.072 ( -0.341 0.000 -0.841) 0.908 7.084 ( -0.967 0.000 -1.686) 1.944 7.419 ( 8.318 0.000 0.756) 8.352 7.526 ( 5.640 0.000 -4.271) 7.074 7.966 ( 6.032 0.000 -3.329) 6.890 8.041 ( 3.331 0.000 11.506) 11.979 8.228 ( -4.475 0.000 -4.815) 6.573 8.296 ( -9.790 0.000 9.692) 13.776 15.739 ( 8.948 0.000 -0.231) 8.951 15.994 ( 14.874 0.000 -15.246) 21.300 16.587 ( 2.459 0.000 -5.129) 5.688 17.128 ( -14.152 0.000 -9.376) 16.976 17.378 ( 1.037 0.000 0.159) 1.049 17.412 ( 0.088 0.000 -0.740) 0.745 17.718 ( 3.026 0.000 8.632) 9.147 18.015 ( -15.030 0.000 14.254) 20.714 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -16.055 0.000 0.128) 16.055 0.565 ( 16.055 0.000 0.128) 16.055 0.625 ( -12.728 0.000 4.293) 13.433 0.625 ( 12.728 0.000 4.293) 13.433 1.221 ( -12.904 0.000 8.610) 15.513 1.221 ( 12.904 0.000 8.610) 15.513 1.285 ( -4.959 0.000 -2.690) 5.642 1.285 ( 4.959 0.000 -2.690) 5.642 1.496 ( -3.185 0.000 -1.276) 3.431 1.496 ( 3.185 0.000 -1.276) 3.431 1.559 ( -9.757 0.000 -0.805) 9.790 1.559 ( 9.757 0.000 -0.805) 9.790 1.689 ( -0.521 0.000 2.111) 2.175 1.689 ( 0.521 0.000 2.111) 2.175 1.812 ( -4.337 0.000 -0.611) 4.380 1.812 ( 4.337 0.000 -0.611) 4.380 1.890 ( -6.864 0.000 -1.591) 7.045 1.890 ( 6.864 0.000 -1.591) 7.045 2.151 ( -7.129 0.000 7.381) 10.262 2.151 ( 7.129 0.000 7.381) 10.262 2.496 ( -3.075 0.000 -4.868) 5.758 2.496 ( 3.075 0.000 -4.868) 5.758 2.535 ( -1.501 0.000 -6.396) 6.569 2.535 ( 1.501 0.000 -6.396) 6.569 2.770 ( -8.117 0.000 -0.515) 8.133 2.770 ( 8.117 0.000 -0.515) 8.133 3.049 ( -2.682 0.000 -1.238) 2.954 3.049 ( 2.682 0.000 -1.238) 2.954 3.239 ( -3.636 0.000 -12.380) 12.903 3.239 ( 3.636 0.000 -12.380) 12.903 3.378 ( -1.217 0.000 1.915) 2.268 3.378 ( 1.217 0.000 1.915) 2.268 3.517 ( -6.997 0.000 -3.459) 7.805 3.517 ( 6.997 0.000 -3.459) 7.805 3.593 ( -1.039 0.000 -1.598) 1.906 3.593 ( 1.039 0.000 -1.598) 1.906 3.829 ( -1.151 0.000 -0.823) 1.415 3.829 ( 1.151 0.000 -0.823) 1.415 3.958 ( -4.504 0.000 8.534) 9.650 3.958 ( 4.504 0.000 8.534) 9.650 4.005 ( -1.881 0.000 4.541) 4.915 4.005 ( 1.881 0.000 4.541) 4.915 4.500 ( -3.789 0.000 -0.479) 3.819 4.500 ( 3.789 0.000 -0.479) 3.819 4.689 ( -3.564 0.000 3.302) 4.858 4.689 ( 3.564 0.000 3.302) 4.858 5.086 ( -7.443 0.000 5.544) 9.281 5.086 ( 7.443 0.000 5.544) 9.281 5.228 ( -6.528 0.000 -2.720) 7.072 5.228 ( 6.528 0.000 -2.720) 7.072 5.529 ( -4.174 0.000 4.755) 6.327 5.529 ( 4.174 0.000 4.755) 6.327 5.864 ( -2.640 0.000 -7.352) 7.812 5.864 ( 2.640 0.000 -7.352) 7.812 6.540 ( -15.404 0.000 -9.067) 17.875 6.540 ( 15.404 0.000 -9.067) 17.875 7.070 ( -0.294 0.000 -1.116) 1.154 7.070 ( 0.294 0.000 -1.116) 1.154 7.542 ( -3.304 0.000 -2.875) 4.380 7.542 ( 3.304 0.000 -2.875) 4.380 8.106 ( -7.156 0.000 -4.167) 8.281 8.106 ( 7.156 0.000 -4.167) 8.281 8.137 ( -6.200 0.000 11.417) 12.992 8.137 ( 6.200 0.000 11.417) 12.992 15.961 ( -11.172 0.000 -2.590) 11.468 15.961 ( 11.172 0.000 -2.590) 11.468 16.817 ( -15.902 0.000 -14.387) 21.444 16.817 ( 15.902 0.000 -14.387) 21.444 17.402 ( -1.009 0.000 0.328) 1.061 17.402 ( 1.009 0.000 0.328) 1.061 17.812 ( -6.587 0.000 12.967) 14.544 17.812 ( 6.587 0.000 12.967) 14.544 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 11.021 10.062) 14.923 0.439 ( 0.000 9.654 12.425) 15.735 0.727 ( 0.000 15.568 18.017) 23.811 1.010 ( 0.000 1.186 0.598) 1.328 1.066 ( 0.000 0.867 2.266) 2.426 1.127 ( 0.000 0.584 -1.517) 1.625 1.160 ( 0.000 -0.504 -2.884) 2.928 1.344 ( 0.000 -3.479 1.820) 3.926 1.472 ( 0.000 2.560 -0.483) 2.605 1.588 ( 0.000 -3.072 2.547) 3.991 1.591 ( 0.000 5.993 2.451) 6.474 1.644 ( 0.000 0.644 -4.772) 4.816 1.658 ( 0.000 -0.100 0.321) 0.337 1.724 ( 0.000 4.919 -3.475) 6.023 1.748 ( 0.000 -0.038 1.932) 1.933 1.955 ( 0.000 -0.415 -4.684) 4.702 1.961 ( 0.000 -2.813 6.755) 7.317 2.035 ( 0.000 -1.548 -1.846) 2.410 2.093 ( 0.000 -0.618 0.305) 0.689 2.135 ( 0.000 -0.554 -6.332) 6.356 2.305 ( 0.000 0.288 1.809) 1.832 2.444 ( 0.000 -0.330 0.980) 1.034 2.531 ( 0.000 0.157 0.159) 0.224 2.570 ( 0.000 3.878 -0.426) 3.901 2.720 ( 0.000 9.582 -8.443) 12.771 2.890 ( 0.000 -4.892 -3.682) 6.123 2.990 ( 0.000 1.251 -2.529) 2.822 3.075 ( 0.000 -2.405 -7.885) 8.244 3.246 ( 0.000 1.191 -8.272) 8.357 3.269 ( 0.000 5.058 -7.900) 9.380 3.394 ( 0.000 4.303 0.082) 4.304 3.473 ( 0.000 5.506 0.053) 5.506 3.480 ( 0.000 -1.965 3.674) 4.166 3.623 ( 0.000 -0.188 2.803) 2.809 3.656 ( 0.000 4.375 -2.086) 4.847 3.680 ( 0.000 4.124 -0.819) 4.204 3.765 ( 0.000 -2.610 -3.212) 4.139 3.809 ( 0.000 -4.913 2.458) 5.493 3.839 ( 0.000 0.485 0.090) 0.494 3.928 ( 0.000 0.628 0.234) 0.670 3.991 ( 0.000 4.278 4.539) 6.237 4.045 ( 0.000 0.649 2.374) 2.461 4.426 ( 0.000 0.257 7.223) 7.228 4.488 ( 0.000 -1.137 3.051) 3.256 4.639 ( 0.000 -4.486 5.868) 7.386 4.826 ( 0.000 -5.958 -0.441) 5.975 4.835 ( 0.000 -11.797 1.108) 11.849 4.971 ( 0.000 5.229 6.820) 8.594 5.198 ( 0.000 -9.430 -2.843) 9.849 5.402 ( 0.000 1.325 -0.218) 1.343 5.527 ( 0.000 7.104 7.865) 10.598 5.634 ( 0.000 -0.430 2.487) 2.524 5.928 ( 0.000 5.393 -1.766) 5.675 6.066 ( 0.000 4.263 -5.937) 7.309 6.084 ( 0.000 2.291 -13.217) 13.414 7.005 ( 0.000 -6.052 -12.710) 14.078 7.128 ( 0.000 2.840 -2.335) 3.677 7.257 ( 0.000 3.103 1.288) 3.360 7.391 ( 0.000 0.277 5.432) 5.439 7.449 ( 0.000 17.564 -13.242) 21.996 7.868 ( 0.000 -3.014 -2.936) 4.208 7.963 ( 0.000 -4.148 10.503) 11.292 8.291 ( 0.000 1.547 -5.146) 5.373 8.398 ( 0.000 -4.118 -0.630) 4.166 15.635 ( 0.000 0.225 2.017) 2.029 15.649 ( 0.000 -0.082 0.666) 0.671 16.592 ( 0.000 -1.660 -0.993) 1.934 17.221 ( 0.000 -13.709 4.048) 14.295 17.354 ( 0.000 -1.527 2.917) 3.293 17.375 ( 0.000 -1.063 -5.243) 5.349 17.652 ( 0.000 -29.815 25.042) 38.936 17.655 ( 0.000 -3.169 6.595) 7.316 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 4.343 9.384 6.752) 12.350 0.542 ( 6.887 12.069 6.395) 15.297 0.887 ( -11.227 3.473 1.686) 11.872 0.908 ( -4.844 3.245 2.885) 6.505 0.966 ( 11.848 7.761 13.728) 19.725 1.199 ( 4.292 1.199 -1.894) 4.842 1.235 ( 4.478 -3.208 -1.795) 5.794 1.338 ( -0.339 -2.967 -0.827) 3.099 1.448 ( -1.215 1.355 0.841) 2.005 1.564 ( -0.777 5.042 -0.766) 5.159 1.602 ( 0.143 -1.982 1.074) 2.259 1.632 ( -2.255 3.304 -0.987) 4.120 1.674 ( -1.218 -0.685 1.383) 1.966 1.709 ( 1.575 -0.036 1.151) 1.951 1.811 ( 3.992 2.585 0.168) 4.759 1.853 ( -7.733 0.796 -4.518) 8.991 1.916 ( -3.550 -2.003 3.134) 5.141 1.998 ( -4.903 -0.315 0.574) 4.947 2.034 ( 1.203 -0.073 2.692) 2.950 2.218 ( 0.205 -2.102 0.550) 2.182 2.354 ( 6.535 -0.249 -1.862) 6.800 2.492 ( 0.861 -0.522 1.623) 1.909 2.569 ( 2.348 5.072 -5.760) 8.025 2.579 ( 3.746 -1.514 -1.004) 4.163 2.697 ( -2.100 8.156 -8.131) 11.707 2.845 ( -4.748 -5.285 -1.481) 7.257 3.015 ( 2.062 1.194 -2.584) 3.515 3.067 ( -0.135 -1.612 -6.276) 6.481 3.246 ( -0.207 3.858 -8.375) 9.223 3.338 ( -3.202 -3.606 -2.708) 5.530 3.352 ( 3.057 3.092 -8.878) 9.886 3.414 ( 1.555 5.179 0.488) 5.429 3.471 ( -0.663 6.336 0.313) 6.378 3.590 ( -4.127 0.144 -0.194) 4.134 3.647 ( -0.555 3.141 -1.645) 3.589 3.669 ( -0.926 4.244 0.016) 4.344 3.772 ( 1.207 -2.534 -0.676) 2.886 3.840 ( -0.481 -0.469 -0.531) 0.856 3.876 ( 3.464 -2.447 5.514) 6.956 3.941 ( 0.397 -1.201 2.832) 3.102 4.017 ( 0.915 1.716 4.621) 5.013 4.081 ( 1.155 2.885 3.422) 4.622 4.419 ( 2.472 1.486 1.009) 3.056 4.508 ( 0.638 -1.508 3.706) 4.051 4.633 ( -0.279 -3.678 5.669) 6.763 4.738 ( -4.534 -5.832 0.364) 7.396 4.927 ( 4.847 -9.328 0.884) 10.549 5.004 ( 2.529 1.177 6.216) 6.813 5.204 ( 0.809 -6.126 -2.579) 6.696 5.384 ( -3.758 5.610 0.511) 6.772 5.501 ( 0.457 2.812 6.357) 6.966 5.628 ( -1.550 1.470 4.351) 4.847 5.881 ( -2.095 4.627 -5.494) 7.482 5.971 ( -4.684 3.798 -7.373) 9.525 6.252 ( 11.248 0.187 -10.576) 15.440 6.812 ( -14.198 -4.068 -8.866) 17.226 7.127 ( 0.463 4.389 -1.773) 4.757 7.239 ( -5.335 11.170 -3.681) 12.914 7.410 ( 7.768 -0.771 2.447) 8.181 7.554 ( 2.770 3.073 -6.228) 7.477 7.944 ( 6.760 -2.214 -3.136) 7.774 8.000 ( 3.553 -3.854 9.762) 11.080 8.239 ( -5.063 0.924 -4.530) 6.857 8.262 ( -9.310 -2.800 7.044) 12.006 15.742 ( 9.179 0.390 0.038) 9.187 15.965 ( 17.198 -2.810 -12.470) 21.428 16.530 ( -1.713 -5.204 -1.480) 5.675 17.020 ( -14.417 -11.964 -3.075) 18.985 17.368 ( 1.250 -0.728 2.020) 2.485 17.396 ( 0.397 -1.366 -0.543) 1.523 17.664 ( 1.479 -6.386 9.946) 11.911 17.701 ( 1.648 -17.510 16.581) 24.171 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -11.140 4.277 1.416) 12.017 0.585 ( 11.140 4.277 1.416) 12.017 0.746 ( -6.907 8.557 3.280) 11.476 0.746 ( 6.907 8.557 3.280) 11.476 1.211 ( -7.547 -1.202 4.701) 8.973 1.211 ( 7.547 -1.202 4.701) 8.973 1.297 ( -4.756 0.798 -1.470) 5.042 1.297 ( 4.756 0.798 -1.470) 5.042 1.524 ( -6.800 2.079 2.173) 7.435 1.524 ( 6.800 2.079 2.173) 7.435 1.588 ( -3.701 2.990 -2.374) 5.318 1.588 ( 3.701 2.990 -2.374) 5.318 1.660 ( -1.171 -1.704 2.761) 3.450 1.660 ( 1.171 -1.704 2.761) 3.450 1.812 ( -4.093 0.395 -1.037) 4.240 1.812 ( 4.093 0.395 -1.037) 4.240 1.912 ( -4.844 1.159 -0.749) 5.037 1.912 ( 4.844 1.159 -0.749) 5.037 2.135 ( -6.624 -1.397 6.116) 9.123 2.135 ( 6.624 -1.397 6.116) 9.123 2.472 ( -3.063 -1.020 -2.651) 4.177 2.472 ( 3.063 -1.020 -2.651) 4.177 2.623 ( -2.842 7.533 -6.563) 10.387 2.623 ( 2.842 7.533 -6.563) 10.387 2.715 ( -6.721 -4.428 -0.966) 8.106 2.715 ( 6.721 -4.428 -0.966) 8.106 3.055 ( -1.468 0.290 -3.257) 3.585 3.055 ( 1.468 0.290 -3.257) 3.585 3.258 ( -1.908 1.140 -8.732) 9.010 3.258 ( 1.908 1.140 -8.732) 9.010 3.447 ( -1.150 4.806 0.393) 4.958 3.447 ( 1.150 4.806 0.393) 4.958 3.486 ( -5.759 0.272 -4.751) 7.470 3.486 ( 5.759 0.272 -4.751) 7.470 3.646 ( -0.707 4.165 -1.028) 4.348 3.646 ( 0.707 4.165 -1.028) 4.348 3.810 ( -2.184 -1.967 -0.329) 2.958 3.810 ( 2.184 -1.967 -0.329) 2.958 3.930 ( -1.704 -1.720 5.091) 5.638 3.930 ( 1.704 -1.720 5.091) 5.638 4.049 ( -2.517 3.522 6.668) 7.950 4.049 ( 2.517 3.522 6.668) 7.950 4.493 ( -2.624 -0.797 -0.142) 2.746 4.493 ( 2.624 -0.797 -0.142) 2.746 4.655 ( -3.068 -3.206 2.996) 5.354 4.655 ( 3.068 -3.206 2.996) 5.354 5.011 ( -2.644 -7.617 2.492) 8.439 5.011 ( 2.644 -7.617 2.492) 8.439 5.267 ( -5.787 4.004 1.078) 7.119 5.267 ( 5.787 4.004 1.078) 7.119 5.563 ( -4.270 2.343 4.579) 6.685 5.563 ( 4.270 2.343 4.579) 6.685 5.891 ( -2.785 3.134 -7.642) 8.716 5.891 ( 2.785 3.134 -7.642) 8.716 6.515 ( -14.533 -2.448 -9.130) 17.336 6.515 ( 14.533 -2.448 -9.130) 17.336 7.158 ( -2.718 7.916 -1.644) 8.529 7.158 ( 2.718 7.916 -1.644) 8.529 7.536 ( -4.069 -0.515 -2.066) 4.593 7.536 ( 4.069 -0.515 -2.066) 4.593 8.090 ( -2.151 -2.201 1.511) 3.429 8.090 ( 2.151 -2.201 1.511) 3.429 8.113 ( -2.146 -1.609 4.197) 4.981 8.113 ( 2.146 -1.609 4.197) 4.981 15.968 ( -11.087 0.817 -2.233) 11.339 15.968 ( 11.087 0.817 -2.233) 11.339 16.714 ( -15.592 -10.264 -10.727) 21.529 16.714 ( 15.592 -10.264 -10.727) 21.529 17.391 ( -0.801 -0.911 1.241) 1.736 17.391 ( 0.801 -0.911 1.241) 1.736 17.698 ( -1.426 -9.072 12.245) 15.306 17.698 ( 1.426 -9.072 12.245) 15.306 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 9.076 9.917) 13.443 0.647 ( 0.000 10.656 8.574) 13.678 1.003 ( 0.000 -0.926 0.513) 1.058 1.067 ( 0.000 13.874 6.572) 15.352 1.097 ( 0.000 -3.573 -1.322) 3.810 1.120 ( 0.000 5.401 2.467) 5.938 1.176 ( 0.000 1.200 -1.714) 2.093 1.282 ( 0.000 -2.071 2.138) 2.977 1.513 ( 0.000 -4.289 2.461) 4.945 1.528 ( 0.000 2.546 -0.551) 2.605 1.611 ( 0.000 -1.814 -0.983) 2.063 1.636 ( 0.000 -0.852 3.182) 3.294 1.680 ( 0.000 1.381 0.197) 1.395 1.774 ( 0.000 1.059 -1.934) 2.205 1.817 ( 0.000 3.137 -0.247) 3.146 1.927 ( 0.000 -2.845 -0.872) 2.976 1.928 ( 0.000 -0.161 0.617) 0.637 2.009 ( 0.000 -0.684 -1.402) 1.559 2.092 ( 0.000 0.791 -0.554) 0.966 2.131 ( 0.000 0.144 -6.234) 6.235 2.315 ( 0.000 0.738 2.171) 2.293 2.421 ( 0.000 -2.259 0.357) 2.287 2.516 ( 0.000 0.255 4.159) 4.167 2.723 ( 0.000 -5.194 0.941) 5.279 2.736 ( 0.000 11.448 -3.617) 12.006 2.960 ( 0.000 3.712 -12.012) 12.573 3.007 ( 0.000 1.011 -6.600) 6.677 3.081 ( 0.000 6.999 -6.791) 9.751 3.279 ( 0.000 1.353 -1.808) 2.258 3.319 ( 0.000 -0.121 -0.814) 0.823 3.462 ( 0.000 0.377 1.897) 1.934 3.483 ( 0.000 4.440 -2.844) 5.273 3.521 ( 0.000 -2.807 3.711) 4.653 3.678 ( 0.000 4.719 -3.209) 5.707 3.686 ( 0.000 -3.440 -5.203) 6.238 3.741 ( 0.000 3.423 -1.207) 3.630 3.798 ( 0.000 6.158 2.465) 6.633 3.808 ( 0.000 6.146 -1.957) 6.450 3.844 ( 0.000 -0.007 -2.988) 2.988 3.938 ( 0.000 1.575 1.412) 2.116 4.103 ( 0.000 5.807 3.896) 6.993 4.105 ( 0.000 6.961 3.893) 7.975 4.410 ( 0.000 -3.341 4.564) 5.656 4.465 ( 0.000 -0.771 2.000) 2.143 4.536 ( 0.000 -5.620 3.503) 6.622 4.590 ( 0.000 -13.021 1.851) 13.152 4.699 ( 0.000 -6.828 0.772) 6.871 4.943 ( 0.000 -15.837 -1.845) 15.944 5.091 ( 0.000 6.699 7.475) 10.038 5.389 ( 0.000 -2.147 2.795) 3.525 5.616 ( 0.000 -0.853 1.977) 2.153 5.631 ( 0.000 2.273 4.592) 5.124 6.058 ( 0.000 8.559 0.317) 8.565 6.173 ( 0.000 6.444 -14.297) 15.683 6.189 ( 0.000 7.290 -9.617) 12.068 6.835 ( 0.000 -11.188 -9.567) 14.721 7.207 ( 0.000 5.188 -1.425) 5.381 7.300 ( 0.000 2.215 5.229) 5.678 7.402 ( 0.000 0.853 7.128) 7.179 7.636 ( 0.000 0.471 -4.952) 4.974 7.803 ( 0.000 -2.486 -4.942) 5.532 7.864 ( 0.000 -5.397 7.332) 9.104 8.323 ( 0.000 1.462 -6.162) 6.333 8.339 ( 0.000 -1.366 -5.760) 5.919 15.641 ( 0.000 0.338 2.181) 2.207 15.649 ( 0.000 0.038 1.064) 1.065 16.556 ( 0.000 -1.665 -0.053) 1.665 16.844 ( 0.000 -16.441 16.706) 23.439 17.352 ( 0.000 -1.088 -3.879) 4.028 17.363 ( 0.000 1.573 1.369) 2.085 17.417 ( 0.000 -4.182 5.102) 6.597 17.577 ( 0.000 -4.479 6.086) 7.557 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 2.495 10.945 5.156) 12.353 0.754 ( 5.612 9.564 7.152) 13.195 0.932 ( -7.515 2.119 0.898) 7.859 1.009 ( -5.038 4.678 1.044) 6.954 1.105 ( 2.986 2.345 2.380) 4.481 1.173 ( 2.218 -1.495 2.321) 3.541 1.225 ( 3.520 0.380 -0.693) 3.608 1.302 ( 3.054 1.292 2.097) 3.923 1.481 ( -1.089 0.490 0.588) 1.331 1.549 ( 1.231 -1.613 1.195) 2.355 1.600 ( -0.274 -0.566 -0.868) 1.072 1.611 ( -2.273 -2.636 1.679) 3.864 1.717 ( 1.361 3.171 0.519) 3.489 1.775 ( 0.069 3.235 0.570) 3.285 1.845 ( 1.856 0.263 -0.326) 1.903 1.864 ( -4.297 0.221 -2.751) 5.107 1.895 ( -1.552 0.639 2.232) 2.792 2.011 ( -6.095 2.170 0.238) 6.474 2.019 ( 1.482 -1.687 1.458) 2.678 2.177 ( -0.211 -2.003 -0.849) 2.185 2.358 ( 5.134 0.614 0.123) 5.172 2.483 ( 3.621 -1.547 -0.859) 4.030 2.519 ( 1.381 -1.520 2.351) 3.121 2.698 ( -1.898 -3.546 -0.111) 4.023 2.759 ( 1.659 10.318 -3.995) 11.188 2.929 ( -3.772 9.106 -9.117) 13.427 3.040 ( 0.779 3.468 -6.204) 7.150 3.059 ( 1.359 0.874 -5.993) 6.207 3.256 ( -3.759 -3.412 -2.245) 5.551 3.290 ( -1.400 -0.279 -2.908) 3.239 3.416 ( 0.641 2.075 -4.006) 4.557 3.493 ( 0.019 1.350 -1.970) 2.388 3.596 ( 2.480 3.911 0.716) 4.686 3.646 ( -1.144 4.091 -2.667) 5.015 3.702 ( -1.539 3.444 -1.103) 3.931 3.722 ( 2.015 -1.137 -2.008) 3.063 3.773 ( -1.122 4.380 -0.048) 4.522 3.813 ( -1.447 2.614 -1.513) 3.349 3.878 ( 2.452 1.988 -0.106) 3.158 3.928 ( -0.766 0.215 2.666) 2.782 4.085 ( 1.307 4.803 5.352) 7.309 4.166 ( 0.562 5.809 5.994) 8.366 4.421 ( 2.192 -1.574 -0.051) 2.699 4.475 ( 0.497 -1.843 2.336) 3.016 4.544 ( 0.677 -5.451 2.879) 6.202 4.586 ( -0.583 -9.598 0.909) 9.659 4.735 ( 3.321 -9.145 1.518) 9.847 4.895 ( -3.605 -13.013 0.368) 13.508 5.185 ( 7.820 4.807 5.472) 10.686 5.438 ( 3.679 -0.229 1.784) 4.096 5.553 ( -4.601 2.294 5.209) 7.319 5.638 ( -0.666 -0.381 3.906) 3.981 6.011 ( -3.333 8.863 -2.571) 9.811 6.092 ( -5.516 7.565 -10.902) 14.371 6.265 ( 6.147 1.030 -11.514) 13.092 6.691 ( -11.725 -8.486 -8.244) 16.657 7.241 ( 3.309 6.847 -1.231) 7.704 7.378 ( 1.321 3.222 -0.042) 3.482 7.401 ( 3.867 0.503 6.892) 7.919 7.613 ( -2.855 1.025 -3.798) 4.861 7.886 ( 7.910 -3.415 -2.170) 8.885 7.910 ( 4.431 -4.679 5.046) 8.184 8.218 ( -9.644 -0.955 0.076) 9.692 8.255 ( -6.512 0.478 -5.582) 8.590 15.755 ( 10.109 0.975 0.710) 10.181 15.896 ( 18.984 -3.822 -5.371) 20.096 16.430 ( -9.729 -3.837 3.047) 10.894 16.732 ( -10.404 -14.369 4.424) 18.284 17.360 ( 1.120 -0.298 1.242) 1.699 17.381 ( 0.449 0.524 1.771) 1.901 17.470 ( 4.321 -5.909 5.881) 9.390 17.573 ( -0.592 -5.077 6.711) 8.436 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -8.723 8.466 1.485) 12.246 0.718 ( 8.723 8.466 1.485) 12.246 0.899 ( -5.471 6.629 3.732) 9.370 0.899 ( 5.471 6.629 3.732) 9.370 1.167 ( -2.386 -3.084 0.435) 3.924 1.167 ( 2.386 -3.084 0.435) 3.924 1.300 ( -3.446 -1.043 -0.200) 3.606 1.300 ( 3.446 -1.043 -0.200) 3.606 1.552 ( -3.423 0.205 1.196) 3.632 1.552 ( 3.423 0.205 1.196) 3.632 1.579 ( -1.178 -1.690 1.776) 2.720 1.579 ( 1.178 -1.690 1.776) 2.720 1.733 ( -3.088 6.488 1.894) 7.431 1.733 ( 3.088 6.488 1.894) 7.431 1.834 ( -2.860 2.003 -1.085) 3.656 1.834 ( 2.860 2.003 -1.085) 3.656 1.913 ( -2.591 -0.694 0.042) 2.683 1.913 ( 2.591 -0.694 0.042) 2.683 2.102 ( -5.563 -2.093 3.619) 6.959 2.102 ( 5.563 -2.093 3.619) 6.959 2.464 ( -3.694 0.279 -0.609) 3.755 2.464 ( 3.694 0.279 -0.609) 3.755 2.620 ( -5.680 -4.627 -0.387) 7.336 2.620 ( 5.680 -4.627 -0.387) 7.336 2.826 ( -4.985 12.352 -5.664) 14.474 2.826 ( 4.985 12.352 -5.664) 14.474 3.069 ( -1.642 1.644 -5.075) 5.582 3.069 ( 1.642 1.644 -5.075) 5.582 3.238 ( -2.360 -3.092 -5.653) 6.862 3.238 ( 2.360 -3.092 -5.653) 6.862 3.465 ( -2.737 -0.223 -4.656) 5.405 3.465 ( 2.737 -0.223 -4.656) 5.405 3.619 ( -1.359 7.759 -1.120) 7.957 3.619 ( 1.359 7.759 -1.120) 7.957 3.724 ( -2.406 1.776 1.283) 3.254 3.724 ( 2.406 1.776 1.283) 3.254 3.777 ( -2.177 1.538 -2.634) 3.747 3.777 ( 2.177 1.538 -2.634) 3.747 3.913 ( -1.028 0.361 2.078) 2.346 3.913 ( 1.028 0.361 2.078) 2.346 4.130 ( -2.803 4.649 7.220) 9.033 4.130 ( 2.803 4.649 7.220) 9.033 4.470 ( -1.444 -1.306 0.204) 1.957 4.470 ( 1.444 -1.306 0.204) 1.957 4.564 ( -1.315 -6.404 0.970) 6.609 4.564 ( 1.315 -6.404 0.970) 6.609 4.815 ( -4.240 -11.549 1.511) 12.395 4.815 ( 4.240 -11.549 1.511) 12.395 5.364 ( -8.988 5.448 4.068) 11.270 5.364 ( 8.988 5.448 4.068) 11.270 5.582 ( -4.806 -0.645 4.656) 6.723 5.582 ( 4.806 -0.645 4.656) 6.723 5.996 ( -2.694 7.461 -7.957) 11.235 5.996 ( 2.694 7.461 -7.957) 11.235 6.445 ( -11.435 -4.804 -9.412) 15.570 6.445 ( 11.435 -4.804 -9.412) 15.570 7.323 ( -4.184 7.748 -0.261) 8.809 7.323 ( 4.184 7.748 -0.261) 8.809 7.525 ( -5.671 -0.615 0.159) 5.707 7.525 ( 5.671 -0.615 0.159) 5.707 8.031 ( -7.298 -2.849 4.213) 8.896 8.031 ( 7.298 -2.849 4.213) 8.896 8.083 ( -9.400 -1.817 -3.231) 10.104 8.083 ( 9.400 -1.817 -3.231) 10.104 15.998 ( -11.077 2.460 -1.238) 11.414 15.998 ( 11.077 2.460 -1.238) 11.414 16.461 ( -14.500 -13.877 -3.105) 20.309 16.461 ( 14.500 -13.877 -3.105) 20.309 17.380 ( -0.594 0.069 2.337) 2.412 17.380 ( 0.594 0.069 2.337) 2.412 17.543 ( -2.537 -6.173 7.493) 10.034 17.543 ( 2.537 -6.173 7.493) 10.034 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 9.615 5.962) 11.313 0.829 ( 0.000 7.670 6.053) 9.771 0.948 ( 0.000 -4.225 3.474) 5.470 0.982 ( 0.000 -7.896 2.617) 8.318 1.165 ( 0.000 2.324 -0.119) 2.327 1.189 ( 0.000 -0.104 -1.280) 1.284 1.286 ( 0.000 2.291 0.029) 2.291 1.312 ( 0.000 4.342 1.216) 4.509 1.455 ( 0.000 1.303 2.190) 2.548 1.536 ( 0.000 -2.652 0.415) 2.685 1.593 ( 0.000 0.076 0.826) 0.829 1.609 ( 0.000 -1.351 2.401) 2.756 1.713 ( 0.000 1.916 0.082) 1.918 1.754 ( 0.000 -2.272 -2.204) 3.166 1.846 ( 0.000 0.838 4.438) 4.516 1.872 ( 0.000 -2.100 2.757) 3.465 1.951 ( 0.000 1.783 -3.445) 3.879 1.986 ( 0.000 -1.716 -0.891) 1.934 2.121 ( 0.000 1.448 -3.686) 3.960 2.134 ( 0.000 -0.024 -5.457) 5.457 2.334 ( 0.000 1.285 2.286) 2.623 2.370 ( 0.000 -2.455 1.627) 2.946 2.550 ( 0.000 2.936 2.234) 3.689 2.625 ( 0.000 -4.623 1.265) 4.793 2.922 ( 0.000 4.456 -8.134) 9.275 2.961 ( 0.000 -1.085 -11.579) 11.630 3.098 ( 0.000 10.470 -2.488) 10.761 3.265 ( 0.000 2.609 -0.742) 2.712 3.293 ( 0.000 0.625 2.088) 2.180 3.302 ( 0.000 1.857 0.932) 2.078 3.385 ( 0.000 -6.625 2.780) 7.184 3.450 ( 0.000 -3.431 0.783) 3.520 3.567 ( 0.000 3.417 -5.488) 6.465 3.618 ( 0.000 -2.653 -6.588) 7.102 3.770 ( 0.000 3.544 -0.537) 3.584 3.792 ( 0.000 0.960 0.216) 0.984 3.836 ( 0.000 0.451 -6.130) 6.147 3.852 ( 0.000 -0.436 -2.378) 2.417 3.995 ( 0.000 10.611 -0.567) 10.627 4.044 ( 0.000 6.818 -2.426) 7.237 4.236 ( 0.000 3.855 1.904) 4.299 4.256 ( 0.000 2.094 -0.621) 2.184 4.329 ( 0.000 4.303 5.987) 7.373 4.355 ( 0.000 -7.554 3.513) 8.331 4.421 ( 0.000 -6.402 2.597) 6.909 4.478 ( 0.000 2.470 1.461) 2.870 4.568 ( 0.000 -6.265 2.057) 6.594 4.611 ( 0.000 -17.311 0.570) 17.320 5.220 ( 0.000 6.220 7.244) 9.548 5.325 ( 0.000 -4.416 5.638) 7.161 5.613 ( 0.000 0.535 2.088) 2.156 5.632 ( 0.000 -1.146 2.712) 2.944 6.247 ( 0.000 7.760 -8.684) 11.646 6.279 ( 0.000 2.965 -14.857) 15.150 6.333 ( 0.000 9.233 -5.967) 10.994 6.583 ( 0.000 -14.070 -5.295) 15.034 7.319 ( 0.000 5.185 -0.470) 5.206 7.343 ( 0.000 1.708 5.366) 5.631 7.427 ( 0.000 2.393 9.817) 10.105 7.539 ( 0.000 -7.613 3.984) 8.592 7.772 ( 0.000 -1.080 -2.447) 2.675 7.781 ( 0.000 -2.498 2.430) 3.485 8.337 ( 0.000 0.504 -8.821) 8.836 8.341 ( 0.000 0.287 -7.879) 7.884 15.647 ( 0.000 0.234 2.150) 2.163 15.649 ( 0.000 -0.016 1.697) 1.697 16.547 ( 0.000 1.216 2.489) 2.770 16.622 ( 0.000 -7.033 7.900) 10.577 17.340 ( 0.000 -0.000 -2.140) 2.140 17.355 ( 0.000 -1.582 -0.453) 1.646 17.418 ( 0.000 3.074 4.136) 5.153 17.490 ( 0.000 -4.199 5.057) 6.573 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 1.924 10.014 3.516) 10.786 0.900 ( 4.240 4.589 5.496) 8.321 0.955 ( -0.384 -1.247 2.862) 3.145 0.990 ( 0.163 -5.502 2.383) 5.998 1.140 ( -1.383 3.653 -0.356) 3.922 1.183 ( -3.322 1.736 -0.726) 3.818 1.214 ( -0.415 -0.158 -0.043) 0.446 1.301 ( -3.223 -4.585 0.494) 5.626 1.499 ( 3.540 3.255 2.471) 5.407 1.546 ( 0.628 -0.668 0.711) 1.160 1.577 ( -2.021 -0.524 1.623) 2.644 1.584 ( -0.608 -0.927 0.321) 1.154 1.763 ( 3.626 1.711 0.247) 4.017 1.789 ( 3.261 -0.793 -0.415) 3.381 1.849 ( 0.371 0.997 3.135) 3.310 1.879 ( -0.224 -0.994 2.414) 2.620 1.910 ( -2.347 2.492 -1.856) 3.894 1.969 ( 0.361 -3.076 0.128) 3.100 2.077 ( -5.007 3.622 -1.167) 6.289 2.136 ( -2.221 -2.412 -1.505) 3.608 2.379 ( 4.877 1.687 0.690) 5.207 2.425 ( 5.180 -3.025 -0.054) 5.999 2.540 ( -1.231 2.531 1.753) 3.316 2.607 ( -1.909 -4.310 0.860) 4.792 2.959 ( 3.479 5.458 -7.444) 9.865 3.000 ( 3.418 0.378 -9.864) 10.446 3.112 ( 1.205 7.795 -3.196) 8.511 3.212 ( -5.335 -1.024 -0.062) 5.433 3.228 ( -4.245 9.423 -2.623) 10.662 3.272 ( -2.767 0.725 -2.253) 3.642 3.366 ( -0.094 -7.553 -0.968) 7.615 3.429 ( -2.100 -6.666 -2.594) 7.454 3.632 ( 4.368 1.935 -0.544) 4.809 3.659 ( 3.363 -0.733 -1.909) 3.936 3.759 ( -0.969 1.733 -0.752) 2.123 3.764 ( -2.189 1.188 2.141) 3.284 3.858 ( 1.857 3.179 -5.837) 6.901 3.885 ( 2.017 0.813 -2.593) 3.384 3.946 ( -2.841 7.497 -3.046) 8.577 4.000 ( -3.936 3.979 -0.812) 5.655 4.194 ( 0.628 5.914 4.070) 7.207 4.296 ( -2.917 6.257 6.346) 9.377 4.350 ( 2.775 -9.664 0.791) 10.086 4.402 ( 3.916 0.268 1.273) 4.126 4.425 ( 0.882 -4.259 -0.508) 4.379 4.491 ( 0.347 1.588 1.739) 2.380 4.579 ( 1.115 -7.290 2.478) 7.780 4.611 ( -0.071 -14.004 1.300) 14.065 5.297 ( 7.195 5.813 6.605) 11.366 5.394 ( 6.407 -3.887 5.200) 9.122 5.589 ( -3.033 1.624 3.618) 4.993 5.619 ( -1.617 -1.369 3.466) 4.062 6.209 ( -3.209 7.569 -8.637) 11.924 6.223 ( -4.593 6.570 -9.971) 12.794 6.286 ( -2.225 2.481 -10.350) 10.873 6.486 ( -8.227 -12.082 -6.074) 15.828 7.366 ( 4.011 4.507 0.048) 6.034 7.396 ( 4.736 0.152 4.353) 6.434 7.450 ( 1.380 4.276 7.138) 8.435 7.562 ( -0.266 -5.514 3.452) 6.511 7.830 ( 7.004 -1.592 0.006) 7.183 7.839 ( 5.908 -2.347 -0.620) 6.387 8.228 ( -9.714 1.394 -5.918) 11.460 8.252 ( -8.322 -0.811 -6.598) 10.651 15.782 ( 12.321 1.840 1.184) 12.514 15.829 ( 16.017 -2.948 -0.119) 16.287 16.409 ( -12.330 1.951 2.777) 12.789 16.509 ( -10.994 -8.335 2.947) 14.108 17.362 ( 1.896 0.777 0.430) 2.094 17.394 ( 2.995 -2.556 1.369) 4.169 17.416 ( -0.370 2.724 3.785) 4.677 17.483 ( -0.881 -4.081 4.985) 6.502 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -5.422 7.377 1.628) 9.299 0.880 ( 5.422 7.377 1.628) 9.299 0.974 ( -2.665 -0.760 3.276) 4.291 0.974 ( 2.665 -0.760 3.276) 4.291 1.138 ( -1.090 2.289 -0.203) 2.544 1.138 ( 1.090 2.289 -0.203) 2.544 1.235 ( -2.211 -5.442 0.337) 5.883 1.235 ( 2.211 -5.442 0.337) 5.883 1.547 ( -0.937 0.553 1.374) 1.752 1.547 ( 0.937 0.553 1.374) 1.752 1.566 ( -1.394 -0.833 0.779) 1.801 1.566 ( 1.394 -0.833 0.779) 1.801 1.820 ( -2.105 2.577 1.255) 3.556 1.820 ( 2.105 2.577 1.255) 3.556 1.857 ( -1.724 -1.085 0.147) 2.042 1.857 ( 1.724 -1.085 0.147) 2.042 1.946 ( -6.245 5.007 0.630) 8.030 1.946 ( 6.245 5.007 0.630) 8.030 2.043 ( -5.716 -4.154 1.934) 7.325 2.043 ( 5.716 -4.154 1.934) 7.325 2.485 ( -4.233 1.903 0.262) 4.649 2.485 ( 4.233 1.903 0.262) 4.649 2.539 ( -4.890 -3.571 0.215) 6.059 2.539 ( 4.890 -3.571 0.215) 6.059 3.040 ( -2.727 7.098 -6.062) 9.724 3.040 ( 2.727 7.098 -6.062) 9.724 3.121 ( -2.247 -0.220 -3.159) 3.883 3.121 ( 2.247 -0.220 -3.159) 3.883 3.206 ( -2.707 5.443 -6.123) 8.628 3.206 ( 2.707 5.443 -6.123) 8.628 3.386 ( -1.824 -8.243 -3.400) 9.102 3.386 ( 1.824 -8.243 -3.400) 9.102 3.703 ( -2.418 2.092 2.063) 3.805 3.703 ( 2.418 2.092 2.063) 3.805 3.730 ( -1.931 -0.279 1.504) 2.464 3.730 ( 1.931 -0.279 1.504) 2.464 3.890 ( -1.337 6.332 -5.590) 8.551 3.890 ( 1.337 6.332 -5.590) 8.551 3.939 ( -1.883 1.050 -1.326) 2.531 3.939 ( 1.883 1.050 -1.326) 2.531 4.233 ( -2.890 6.377 5.542) 8.929 4.233 ( 2.890 6.377 5.542) 8.929 4.397 ( -2.007 -9.694 0.450) 9.910 4.397 ( 2.007 -9.694 0.450) 9.910 4.478 ( -1.735 2.878 0.471) 3.393 4.478 ( 1.735 2.878 0.471) 3.393 4.602 ( -0.905 -9.315 2.238) 9.623 4.602 ( 0.905 -9.315 2.238) 9.623 5.466 ( -7.801 4.775 5.036) 10.442 5.466 ( 7.801 4.775 5.036) 10.442 5.544 ( -5.850 -3.113 5.017) 8.312 5.544 ( 5.850 -3.113 5.017) 8.312 6.162 ( -0.396 8.961 -8.582) 12.414 6.162 ( 0.396 8.961 -8.582) 12.414 6.325 ( -6.101 -7.472 -9.315) 13.409 6.325 ( 6.101 -7.472 -9.315) 13.409 7.440 ( -2.549 4.405 2.890) 5.853 7.440 ( 2.549 4.405 2.890) 5.853 7.503 ( -4.930 -2.060 2.975) 6.115 7.503 ( 4.930 -2.060 2.975) 6.115 8.007 ( -10.605 0.595 -1.074) 10.676 8.007 ( 10.605 0.595 -1.074) 10.676 8.041 ( -11.504 -2.361 -3.783) 12.338 8.041 ( 11.504 -2.361 -3.783) 12.338 16.073 ( -11.662 5.517 -0.013) 12.901 16.073 ( 11.662 5.517 -0.013) 12.901 16.223 ( -13.034 -10.024 0.233) 16.444 16.223 ( 13.034 -10.024 0.233) 16.444 17.398 ( -1.422 1.830 2.808) 3.641 17.398 ( 1.422 1.830 2.808) 3.641 17.451 ( -2.327 -3.592 4.055) 5.896 17.451 ( 2.327 -3.592 4.055) 5.896 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 13.614) 13.614 0.656 ( 0.000 0.000 16.361) 16.361 1.012 ( 0.000 0.000 0.668) 0.668 1.027 ( 0.000 0.000 11.094) 11.094 1.075 ( 0.000 0.000 -2.883) 2.883 1.157 ( 0.000 0.000 1.615) 1.615 1.164 ( 0.000 0.000 12.453) 12.453 1.328 ( 0.000 0.000 -3.521) 3.521 1.425 ( 0.000 0.000 -0.927) 0.927 1.530 ( 0.000 0.000 -2.940) 2.940 1.587 ( 0.000 0.000 0.893) 0.893 1.614 ( 0.000 0.000 -1.328) 1.328 1.671 ( 0.000 0.000 0.122) 0.122 1.734 ( 0.000 0.000 5.876) 5.876 1.843 ( 0.000 0.000 4.640) 4.640 1.890 ( 0.000 0.000 0.181) 0.181 1.969 ( 0.000 0.000 -5.911) 5.911 2.010 ( 0.000 0.000 -6.016) 6.016 2.076 ( 0.000 0.000 -1.880) 1.880 2.120 ( 0.000 0.000 2.709) 2.709 2.334 ( 0.000 0.000 1.848) 1.848 2.347 ( 0.000 0.000 -7.343) 7.343 2.411 ( 0.000 0.000 -8.234) 8.234 2.460 ( 0.000 0.000 -0.654) 0.654 2.686 ( 0.000 0.000 3.897) 3.897 2.849 ( 0.000 0.000 -15.920) 15.920 2.897 ( 0.000 0.000 -4.976) 4.976 2.959 ( 0.000 0.000 -0.480) 0.480 3.031 ( 0.000 0.000 -8.444) 8.444 3.070 ( 0.000 0.000 -2.483) 2.483 3.375 ( 0.000 0.000 1.860) 1.860 3.431 ( 0.000 0.000 1.781) 1.781 3.550 ( 0.000 0.000 -2.843) 2.843 3.584 ( 0.000 0.000 3.820) 3.820 3.623 ( 0.000 0.000 -1.297) 1.297 3.632 ( 0.000 0.000 -4.097) 4.097 3.793 ( 0.000 0.000 -8.163) 8.163 3.797 ( 0.000 0.000 0.860) 0.860 3.801 ( 0.000 0.000 -1.951) 1.951 3.844 ( 0.000 0.000 0.878) 0.878 4.069 ( 0.000 0.000 5.340) 5.340 4.111 ( 0.000 0.000 3.886) 3.886 4.556 ( 0.000 0.000 3.547) 3.547 4.583 ( 0.000 0.000 3.861) 3.861 4.845 ( 0.000 0.000 8.491) 8.491 4.901 ( 0.000 0.000 -0.320) 0.320 4.946 ( 0.000 0.000 -2.110) 2.110 5.058 ( 0.000 0.000 8.229) 8.229 5.298 ( 0.000 0.000 -4.692) 4.692 5.303 ( 0.000 0.000 2.122) 2.122 5.661 ( 0.000 0.000 11.639) 11.639 5.665 ( 0.000 0.000 -9.749) 9.749 5.739 ( 0.000 0.000 7.328) 7.328 5.794 ( 0.000 0.000 -13.154) 13.154 6.031 ( 0.000 0.000 1.180) 1.180 6.734 ( 0.000 0.000 -16.915) 16.915 7.039 ( 0.000 0.000 -3.206) 3.206 7.061 ( 0.000 0.000 -1.120) 1.120 7.439 ( 0.000 0.000 7.671) 7.671 7.530 ( 0.000 0.000 6.934) 6.934 7.826 ( 0.000 0.000 -3.909) 3.909 8.135 ( 0.000 0.000 -8.524) 8.524 8.210 ( 0.000 0.000 8.080) 8.080 8.441 ( 0.000 0.000 -0.734) 0.734 15.666 ( 0.000 0.000 1.027) 1.027 15.677 ( 0.000 0.000 2.169) 2.169 16.609 ( 0.000 0.000 1.699) 1.699 17.193 ( 0.000 0.000 -6.691) 6.691 17.306 ( 0.000 0.000 -2.320) 2.320 17.385 ( 0.000 0.000 -0.651) 0.651 17.786 ( 0.000 0.000 3.242) 3.242 18.147 ( 0.000 0.000 -8.408) 8.408 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -3.856 0.000 14.913) 15.403 0.561 ( 7.277 0.000 10.963) 13.158 0.914 ( -7.534 0.000 2.460) 7.925 0.921 ( -13.302 0.000 3.564) 13.771 1.135 ( 3.984 0.000 -2.992) 4.983 1.238 ( 5.108 0.000 -0.317) 5.118 1.264 ( 11.348 0.000 17.290) 20.682 1.295 ( -3.025 0.000 -3.404) 4.554 1.428 ( 0.815 0.000 -1.316) 1.548 1.509 ( -1.950 0.000 -2.643) 3.285 1.551 ( -4.325 0.000 -2.468) 4.980 1.628 ( 2.185 0.000 1.038) 2.419 1.732 ( 5.076 0.000 -1.063) 5.186 1.734 ( -1.015 0.000 5.122) 5.221 1.802 ( -3.780 0.000 1.812) 4.192 1.860 ( -2.016 0.000 5.627) 5.978 1.932 ( -3.431 0.000 -5.198) 6.228 1.963 ( -3.582 0.000 -0.010) 3.582 2.140 ( 5.038 0.000 2.220) 5.506 2.189 ( 5.181 0.000 -3.505) 6.255 2.360 ( 1.193 0.000 -7.390) 7.486 2.362 ( 2.698 0.000 2.370) 3.591 2.406 ( -0.541 0.000 -7.939) 7.958 2.506 ( 3.455 0.000 -2.502) 4.266 2.645 ( -2.719 0.000 2.983) 4.037 2.825 ( -3.459 0.000 -8.689) 9.352 2.904 ( 3.275 0.000 -10.723) 11.212 2.978 ( 1.746 0.000 -0.754) 1.902 3.057 ( -1.253 0.000 -2.133) 2.474 3.144 ( 5.453 0.000 -7.648) 9.393 3.324 ( -9.436 0.000 -2.509) 9.764 3.387 ( 1.168 0.000 1.597) 1.978 3.427 ( -0.374 0.000 1.586) 1.629 3.547 ( -0.206 0.000 -2.544) 2.553 3.595 ( -2.280 0.000 -1.565) 2.765 3.600 ( -7.919 0.000 -4.965) 9.347 3.807 ( 1.020 0.000 1.046) 1.461 3.846 ( -0.091 0.000 0.811) 0.816 3.931 ( 7.138 0.000 0.106) 7.139 3.952 ( 11.249 0.000 -4.307) 12.045 4.077 ( 0.772 0.000 4.957) 5.017 4.109 ( -0.336 0.000 3.892) 3.906 4.465 ( -4.130 0.000 3.448) 5.380 4.594 ( -3.299 0.000 0.990) 3.445 4.813 ( -2.103 0.000 4.340) 4.823 4.837 ( -2.174 0.000 6.481) 6.836 5.044 ( 5.921 0.000 -2.384) 6.383 5.104 ( 4.288 0.000 7.774) 8.878 5.259 ( -3.665 0.000 -4.417) 5.740 5.288 ( -2.040 0.000 3.189) 3.785 5.643 ( -0.626 0.000 10.688) 10.706 5.663 ( 1.569 0.000 -7.756) 7.913 5.721 ( -2.034 0.000 7.590) 7.858 5.850 ( -2.174 0.000 -6.216) 6.585 6.036 ( 7.254 0.000 -7.459) 10.405 6.589 ( -12.659 0.000 -15.095) 19.701 7.035 ( -0.057 0.000 -2.456) 2.456 7.057 ( -0.472 0.000 -1.133) 1.227 7.503 ( 4.791 0.000 5.908) 7.607 7.568 ( 2.401 0.000 5.067) 5.607 7.879 ( 4.826 0.000 -4.883) 6.865 8.095 ( -3.776 0.000 -8.036) 8.879 8.233 ( 2.269 0.000 7.332) 7.675 8.391 ( -4.259 0.000 1.793) 4.621 15.739 ( 8.116 0.000 0.572) 8.136 15.848 ( 11.426 0.000 -2.544) 11.706 16.544 ( -4.047 0.000 0.134) 4.050 16.956 ( -17.145 0.000 -7.530) 18.725 17.380 ( 2.901 0.000 -0.044) 2.901 17.406 ( 1.358 0.000 -0.271) 1.385 17.832 ( 4.301 0.000 2.883) 5.178 18.079 ( -5.891 0.000 -3.498) 6.851 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -12.361 0.000 6.989) 14.200 0.639 ( 12.361 0.000 6.989) 14.200 0.737 ( -9.504 0.000 6.481) 11.503 0.737 ( 9.504 0.000 6.481) 11.503 1.219 ( -4.208 0.000 -3.384) 5.400 1.219 ( 4.208 0.000 -3.384) 5.400 1.339 ( -5.117 0.000 1.264) 5.271 1.339 ( 5.117 0.000 1.264) 5.271 1.463 ( -2.363 0.000 -1.916) 3.042 1.463 ( 2.363 0.000 -1.916) 3.042 1.597 ( -8.934 0.000 6.429) 11.007 1.597 ( 8.934 0.000 6.429) 11.007 1.717 ( -3.016 0.000 0.800) 3.121 1.717 ( 3.016 0.000 0.800) 3.121 1.842 ( -5.313 0.000 -3.323) 6.267 1.842 ( 5.313 0.000 -3.323) 6.267 1.878 ( -3.369 0.000 5.792) 6.701 1.878 ( 3.369 0.000 5.792) 6.701 2.232 ( -1.984 0.000 -0.998) 2.221 2.232 ( 1.984 0.000 -0.998) 2.221 2.387 ( -1.300 0.000 -7.539) 7.650 2.387 ( 1.300 0.000 -7.539) 7.650 2.459 ( -6.326 0.000 2.820) 6.926 2.459 ( 6.326 0.000 2.820) 6.926 2.709 ( -7.126 0.000 -5.441) 8.966 2.709 ( 7.126 0.000 -5.441) 8.966 3.021 ( -2.225 0.000 -1.408) 2.633 3.021 ( 2.225 0.000 -1.408) 2.633 3.029 ( -8.650 0.000 -7.851) 11.681 3.029 ( 8.650 0.000 -7.851) 11.681 3.413 ( -1.119 0.000 1.438) 1.822 3.413 ( 1.119 0.000 1.438) 1.822 3.416 ( -9.921 0.000 -6.924) 12.098 3.416 ( 9.921 0.000 -6.924) 12.098 3.555 ( -1.275 0.000 -2.113) 2.467 3.555 ( 1.275 0.000 -2.113) 2.467 3.833 ( -1.206 0.000 0.997) 1.565 3.833 ( 1.206 0.000 0.997) 1.565 4.044 ( -2.538 0.000 0.953) 2.711 4.044 ( 2.538 0.000 0.953) 2.711 4.096 ( -0.939 0.000 4.232) 4.335 4.096 ( 0.939 0.000 4.232) 4.335 4.478 ( -5.632 0.000 -0.929) 5.708 4.478 ( 5.632 0.000 -0.929) 5.708 4.805 ( -0.875 0.000 6.854) 6.909 4.805 ( 0.875 0.000 6.854) 6.909 5.163 ( -5.627 0.000 -3.475) 6.614 5.163 ( 5.627 0.000 -3.475) 6.614 5.209 ( -5.390 0.000 6.015) 8.077 5.209 ( 5.390 0.000 6.015) 8.077 5.666 ( -2.697 0.000 8.565) 8.979 5.666 ( 2.697 0.000 8.565) 8.979 5.739 ( -5.683 0.000 -4.422) 7.201 5.739 ( 5.683 0.000 -4.422) 7.201 6.295 ( -15.309 0.000 -13.504) 20.414 6.295 ( 15.309 0.000 -13.504) 20.414 7.043 ( -0.768 0.000 -1.455) 1.645 7.043 ( 0.768 0.000 -1.455) 1.645 7.578 ( -1.869 0.000 4.453) 4.830 7.578 ( 1.869 0.000 4.453) 4.830 7.994 ( -5.936 0.000 -6.676) 8.934 7.994 ( 5.936 0.000 -6.676) 8.934 8.300 ( -4.277 0.000 5.205) 6.737 8.300 ( 4.277 0.000 5.205) 6.737 15.917 ( -6.276 0.000 -1.370) 6.423 15.917 ( 6.276 0.000 -1.370) 6.423 16.620 ( -13.284 0.000 -5.976) 14.566 16.620 ( 13.284 0.000 -5.976) 14.566 17.415 ( -0.637 0.000 0.745) 0.980 17.415 ( 0.637 0.000 0.745) 0.980 17.946 ( -6.678 0.000 1.363) 6.816 17.946 ( 6.678 0.000 1.363) 6.816 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 11.030 10.168) 15.002 0.717 ( 0.000 5.819 14.707) 15.816 1.008 ( 0.000 0.786 2.863) 2.969 1.080 ( 0.000 4.050 4.732) 6.228 1.093 ( 0.000 1.617 -2.759) 3.198 1.137 ( 0.000 -1.480 1.603) 2.182 1.166 ( 0.000 0.891 12.587) 12.618 1.322 ( 0.000 -0.904 -3.069) 3.199 1.475 ( 0.000 3.184 0.182) 3.189 1.580 ( 0.000 3.438 -0.313) 3.453 1.622 ( 0.000 0.872 -1.044) 1.360 1.623 ( 0.000 3.972 -0.331) 3.986 1.680 ( 0.000 0.708 0.104) 0.716 1.717 ( 0.000 -0.766 5.168) 5.224 1.814 ( 0.000 -2.650 3.815) 4.646 1.888 ( 0.000 0.155 -1.159) 1.169 1.986 ( 0.000 0.565 -2.586) 2.647 1.999 ( 0.000 -0.953 -6.381) 6.452 2.067 ( 0.000 -3.869 2.616) 4.670 2.068 ( 0.000 -0.145 -2.446) 2.450 2.335 ( 0.000 0.425 1.310) 1.377 2.406 ( 0.000 5.443 -6.568) 8.530 2.453 ( 0.000 -0.196 -0.954) 0.973 2.541 ( 0.000 10.874 -8.357) 13.715 2.677 ( 0.000 -0.575 4.201) 4.240 2.807 ( 0.000 -2.809 -9.041) 9.468 2.849 ( 0.000 -3.299 -7.937) 8.595 2.910 ( 0.000 -3.665 -4.264) 5.623 3.105 ( 0.000 6.139 -4.780) 7.781 3.163 ( 0.000 6.996 -3.878) 7.999 3.415 ( 0.000 2.895 1.515) 3.267 3.474 ( 0.000 4.093 -0.055) 4.093 3.543 ( 0.000 -2.606 2.319) 3.489 3.610 ( 0.000 5.349 -2.338) 5.837 3.612 ( 0.000 -0.577 -2.996) 3.051 3.653 ( 0.000 0.707 -2.429) 2.530 3.704 ( 0.000 -2.600 -2.864) 3.868 3.787 ( 0.000 -1.593 -1.773) 2.384 3.852 ( 0.000 0.048 0.737) 0.739 3.884 ( 0.000 3.400 -2.784) 4.394 4.099 ( 0.000 3.145 5.034) 5.935 4.117 ( 0.000 1.030 4.097) 4.225 4.533 ( 0.000 -1.803 3.280) 3.743 4.560 ( 0.000 -2.172 3.417) 4.049 4.769 ( 0.000 -8.924 4.410) 9.954 4.840 ( 0.000 -3.101 3.405) 4.605 4.845 ( 0.000 -9.405 -0.241) 9.408 5.131 ( 0.000 6.225 8.465) 10.508 5.139 ( 0.000 -10.157 -2.948) 10.576 5.406 ( 0.000 3.976 0.658) 4.030 5.616 ( 0.000 -1.713 -4.606) 4.914 5.715 ( 0.000 3.873 10.049) 10.769 5.802 ( 0.000 1.835 -13.211) 13.338 5.888 ( 0.000 9.234 -0.800) 9.268 6.040 ( 0.000 1.791 3.726) 4.134 6.705 ( 0.000 -2.973 -15.284) 15.571 7.068 ( 0.000 2.988 -3.241) 4.408 7.162 ( 0.000 8.754 -5.695) 10.443 7.471 ( 0.000 3.441 6.565) 7.412 7.537 ( 0.000 0.878 7.226) 7.279 7.796 ( 0.000 -3.048 -3.865) 4.922 8.087 ( 0.000 -4.854 -3.710) 6.109 8.207 ( 0.000 -0.292 2.154) 2.173 8.389 ( 0.000 -4.908 -0.436) 4.927 15.669 ( 0.000 0.301 1.248) 1.284 15.682 ( 0.000 0.463 2.323) 2.369 16.594 ( 0.000 -1.366 1.665) 2.154 17.151 ( 0.000 -5.103 -6.542) 8.297 17.302 ( 0.000 -0.309 -2.082) 2.105 17.374 ( 0.000 -0.721 -0.191) 0.746 17.756 ( 0.000 -3.008 3.464) 4.588 17.909 ( 0.000 -19.333 2.861) 19.544 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -3.067 6.332 13.016) 14.795 0.694 ( 4.323 10.794 8.919) 14.654 0.930 ( -11.572 1.849 3.246) 12.160 0.960 ( -5.044 3.353 2.378) 6.507 1.137 ( 2.831 -0.195 -2.320) 3.666 1.221 ( 4.404 -0.886 0.460) 4.516 1.266 ( 4.019 -0.903 6.500) 7.696 1.304 ( 2.016 1.442 1.859) 3.098 1.470 ( 0.874 2.733 0.860) 2.995 1.558 ( -1.305 3.803 1.240) 4.207 1.585 ( -2.638 3.581 -3.186) 5.471 1.622 ( 0.461 -0.401 -0.088) 0.617 1.717 ( -0.748 -0.498 4.081) 4.179 1.744 ( 3.944 0.331 1.076) 4.102 1.811 ( -2.618 1.247 0.983) 3.062 1.848 ( -0.460 -1.110 3.202) 3.420 1.940 ( -1.943 -0.267 -1.009) 2.206 1.966 ( -4.436 0.982 -2.156) 5.029 2.116 ( 4.785 -1.656 2.768) 5.771 2.167 ( 5.570 -2.043 -3.935) 7.119 2.363 ( 2.940 0.487 1.608) 3.387 2.428 ( 1.227 6.506 -6.658) 9.390 2.475 ( 2.872 0.693 -3.334) 4.454 2.529 ( -0.879 7.840 -7.346) 10.780 2.630 ( -3.850 -0.869 3.942) 5.578 2.769 ( -3.413 -4.021 -6.239) 8.169 2.866 ( 2.884 -2.692 -9.637) 10.414 2.965 ( 3.004 -1.980 -3.060) 4.723 3.133 ( -0.181 6.017 -3.935) 7.192 3.201 ( 5.153 5.296 -5.845) 9.421 3.284 ( -11.257 -2.850 -2.710) 11.924 3.428 ( 0.565 1.998 0.402) 2.115 3.479 ( -1.750 5.193 -0.145) 5.482 3.553 ( -5.510 0.182 -2.748) 6.160 3.608 ( -0.530 3.562 -2.224) 4.232 3.649 ( -1.446 3.926 -1.921) 4.604 3.775 ( 2.464 -2.967 0.785) 3.936 3.836 ( -0.592 -0.828 0.028) 1.018 3.916 ( 7.711 -2.910 -0.757) 8.276 3.947 ( 4.531 0.286 -1.155) 4.684 4.116 ( 1.440 2.939 4.640) 5.678 4.132 ( 1.880 3.335 2.999) 4.863 4.463 ( -3.227 -0.393 2.527) 4.117 4.566 ( -2.420 -2.326 1.202) 3.566 4.755 ( -1.209 -7.236 2.801) 7.852 4.771 ( -1.925 -5.279 5.416) 7.804 4.941 ( 4.941 -7.951 0.480) 9.373 5.102 ( -2.293 -8.245 0.080) 8.558 5.199 ( 5.002 4.973 4.926) 8.603 5.395 ( -1.703 5.689 0.968) 6.017 5.624 ( 1.544 -0.720 -0.762) 1.867 5.703 ( -0.285 2.947 6.674) 7.301 5.799 ( -2.027 4.789 -1.816) 5.509 5.890 ( -5.123 5.412 -0.042) 7.452 6.031 ( 6.971 -0.425 -7.953) 10.585 6.565 ( -12.313 -2.475 -13.847) 18.694 7.075 ( 0.874 3.988 -2.946) 5.034 7.145 ( -1.624 8.047 -4.394) 9.311 7.518 ( 3.861 1.398 6.221) 7.454 7.577 ( 2.320 1.052 5.071) 5.675 7.856 ( 5.352 -2.285 -5.001) 7.672 8.067 ( -2.536 -3.119 -6.955) 8.033 8.207 ( 0.801 -2.270 5.259) 5.784 8.343 ( -3.993 -4.613 1.860) 6.378 15.748 ( 8.409 0.891 0.757) 8.490 15.849 ( 11.851 0.102 -1.878) 12.000 16.515 ( -5.544 -2.761 0.483) 6.212 16.903 ( -17.808 -5.639 -6.461) 19.766 17.383 ( 3.153 0.280 -0.090) 3.166 17.395 ( 1.629 -0.739 0.333) 1.819 17.786 ( 2.785 -4.351 3.361) 6.163 17.902 ( -1.214 -14.917 2.891) 15.243 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -9.166 4.450 7.370) 12.575 0.676 ( 9.166 4.450 7.370) 12.575 0.835 ( -6.342 7.704 5.126) 11.218 0.835 ( 6.342 7.704 5.126) 11.218 1.210 ( -4.091 -1.370 -2.681) 5.079 1.210 ( 4.091 -1.370 -2.681) 5.079 1.312 ( -4.199 -1.341 0.530) 4.440 1.312 ( 4.199 -1.341 0.530) 4.440 1.532 ( -2.115 4.282 -2.393) 5.342 1.532 ( 2.115 4.282 -2.393) 5.342 1.610 ( -5.059 1.479 6.305) 8.218 1.610 ( 5.059 1.479 6.305) 8.218 1.708 ( -2.247 0.223 1.294) 2.603 1.708 ( 2.247 0.223 1.294) 2.603 1.846 ( -5.895 0.195 2.162) 6.282 1.846 ( 5.895 0.195 2.162) 6.282 1.893 ( -2.714 1.237 0.674) 3.058 1.893 ( 2.714 1.237 0.674) 3.058 2.206 ( -2.202 -2.345 -0.394) 3.241 2.206 ( 2.202 -2.345 -0.394) 3.241 2.449 ( -2.118 2.328 -3.280) 4.546 2.449 ( 2.118 2.328 -3.280) 4.546 2.483 ( -2.393 6.351 -1.585) 6.969 2.483 ( 2.393 6.351 -1.585) 6.969 2.661 ( -6.542 -3.847 -4.555) 8.851 2.661 ( 6.542 -3.847 -4.555) 8.851 2.960 ( -4.659 -2.621 -5.524) 7.687 2.960 ( 4.659 -2.621 -5.524) 7.687 3.124 ( -1.496 4.731 -4.107) 6.441 3.124 ( 1.496 4.731 -4.107) 6.441 3.364 ( -7.553 -2.768 -6.707) 10.473 3.364 ( 7.553 -2.768 -6.707) 10.473 3.474 ( -2.122 5.098 0.833) 5.584 3.474 ( 2.122 5.098 0.833) 5.584 3.616 ( -1.311 5.039 -2.033) 5.589 3.616 ( 1.311 5.039 -2.033) 5.589 3.814 ( -1.613 -1.864 0.969) 2.648 3.814 ( 1.613 -1.864 0.969) 2.648 3.995 ( -0.730 -3.243 1.266) 3.557 3.995 ( 0.730 -3.243 1.266) 3.557 4.151 ( -1.387 3.991 3.651) 5.584 4.151 ( 1.387 3.991 3.651) 5.584 4.476 ( -4.599 -0.369 -0.997) 4.720 4.476 ( 4.599 -0.369 -0.997) 4.720 4.748 ( -0.548 -5.733 5.119) 7.705 4.748 ( 0.548 -5.733 5.119) 7.705 5.035 ( -4.225 -9.018 -0.345) 9.964 5.035 ( 4.225 -9.018 -0.345) 9.964 5.317 ( -5.785 7.097 3.670) 9.864 5.317 ( 5.785 7.097 3.670) 9.864 5.691 ( -3.826 1.240 6.468) 7.617 5.691 ( 3.826 1.240 6.468) 7.617 5.769 ( -2.944 3.781 -2.324) 5.326 5.769 ( 2.944 3.781 -2.324) 5.326 6.278 ( -14.797 -1.685 -12.790) 19.631 6.278 ( 14.797 -1.685 -12.790) 19.631 7.106 ( -2.000 6.075 -2.967) 7.051 7.106 ( 2.000 6.075 -2.967) 7.051 7.584 ( -1.859 0.627 4.882) 5.262 7.584 ( 1.859 0.627 4.882) 5.262 7.977 ( -5.944 -1.655 -7.194) 9.478 7.977 ( 5.944 -1.655 -7.194) 9.478 8.258 ( -3.919 -4.164 5.120) 7.675 8.258 ( 3.919 -4.164 5.120) 7.675 15.932 ( -6.293 1.528 -1.085) 6.566 15.932 ( 6.293 1.528 -1.085) 6.566 16.562 ( -12.887 -5.814 -4.823) 14.938 16.562 ( 12.887 -5.814 -4.823) 14.938 17.414 ( -0.200 0.028 1.091) 1.109 17.414 ( 0.200 0.028 1.091) 1.109 17.853 ( -3.399 -8.388 3.214) 9.604 17.853 ( 3.399 -8.388 3.214) 9.604 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 7.305 8.728) 11.382 0.856 ( 0.000 7.571 11.567) 13.825 1.032 ( 0.000 1.046 2.263) 2.494 1.108 ( 0.000 -1.438 2.554) 2.931 1.129 ( 0.000 1.574 -2.736) 3.156 1.144 ( 0.000 1.797 1.454) 2.312 1.234 ( 0.000 5.812 6.174) 8.480 1.289 ( 0.000 -1.997 -1.496) 2.495 1.523 ( 0.000 1.970 -0.457) 2.023 1.576 ( 0.000 -3.457 2.753) 4.419 1.632 ( 0.000 0.081 4.712) 4.713 1.694 ( 0.000 1.683 1.245) 2.094 1.695 ( 0.000 1.217 0.450) 1.298 1.749 ( 0.000 -3.427 0.561) 3.473 1.785 ( 0.000 6.638 0.045) 6.638 1.906 ( 0.000 1.150 -1.018) 1.536 1.963 ( 0.000 -2.785 -1.823) 3.329 1.975 ( 0.000 -0.816 -1.549) 1.750 2.022 ( 0.000 -0.240 -1.788) 1.804 2.075 ( 0.000 0.168 -0.872) 0.888 2.348 ( 0.000 0.872 1.259) 1.531 2.417 ( 0.000 -1.575 -1.409) 2.114 2.556 ( 0.000 5.003 -1.155) 5.135 2.695 ( 0.000 1.478 -11.941) 12.032 2.705 ( 0.000 4.666 -0.431) 4.686 2.736 ( 0.000 -3.993 -1.155) 4.157 2.862 ( 0.000 1.188 -4.826) 4.970 2.925 ( 0.000 13.645 -7.931) 15.782 3.231 ( 0.000 5.713 -2.626) 6.288 3.277 ( 0.000 3.918 -2.980) 4.923 3.455 ( 0.000 1.206 -0.831) 1.464 3.500 ( 0.000 -1.443 1.282) 1.931 3.544 ( 0.000 3.453 -3.278) 4.761 3.584 ( 0.000 -4.825 -5.025) 6.966 3.625 ( 0.000 -3.726 1.417) 3.987 3.726 ( 0.000 3.432 -0.389) 3.454 3.756 ( 0.000 6.610 -2.837) 7.193 3.778 ( 0.000 5.372 -2.980) 6.143 3.840 ( 0.000 -0.907 0.690) 1.140 3.920 ( 0.000 0.764 -2.441) 2.558 4.170 ( 0.000 4.459 3.075) 5.416 4.185 ( 0.000 5.188 3.351) 6.176 4.491 ( 0.000 -3.079 3.122) 4.385 4.512 ( 0.000 -2.526 2.151) 3.318 4.567 ( 0.000 -10.275 -0.309) 10.280 4.620 ( 0.000 -12.364 0.788) 12.389 4.765 ( 0.000 -5.017 4.836) 6.968 4.904 ( 0.000 -13.614 -1.751) 13.726 5.268 ( 0.000 7.242 9.442) 11.899 5.457 ( 0.000 1.353 3.479) 3.733 5.604 ( 0.000 0.374 -3.155) 3.177 5.730 ( 0.000 -1.574 2.190) 2.697 5.904 ( 0.000 6.633 -8.601) 10.861 5.990 ( 0.000 2.157 -7.391) 7.699 6.155 ( 0.000 8.888 7.772) 11.807 6.620 ( 0.000 -5.646 -10.226) 11.681 7.154 ( 0.000 5.677 -3.305) 6.569 7.323 ( 0.000 6.420 -5.003) 8.139 7.568 ( 0.000 2.339 7.971) 8.307 7.572 ( 0.000 6.205 0.948) 6.277 7.716 ( 0.000 -4.599 -3.243) 5.627 7.956 ( 0.000 -8.093 -1.005) 8.155 8.197 ( 0.000 -0.841 -3.715) 3.809 8.275 ( 0.000 -6.025 -1.253) 6.154 15.678 ( 0.000 0.674 1.783) 1.906 15.693 ( 0.000 0.555 2.657) 2.714 16.570 ( 0.000 -0.534 1.740) 1.820 16.970 ( 0.000 -12.724 -1.768) 12.846 17.299 ( 0.000 0.098 -1.496) 1.499 17.368 ( 0.000 -0.164 -0.525) 0.550 17.600 ( 0.000 -9.666 9.314) 13.423 17.679 ( 0.000 -4.529 3.941) 6.004 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -1.646 8.292 9.904) 13.021 0.899 ( 1.887 9.516 7.358) 12.177 0.974 ( -6.608 2.497 3.313) 7.802 1.040 ( -2.459 4.295 1.711) 5.236 1.118 ( 0.829 -1.602 -0.218) 1.817 1.214 ( 2.946 -0.958 -0.060) 3.098 1.217 ( -1.200 -2.750 0.496) 3.041 1.337 ( 1.363 0.971 0.522) 1.753 1.520 ( 1.630 2.194 1.605) 3.170 1.575 ( 0.311 -1.937 1.533) 2.490 1.622 ( -1.416 0.200 2.481) 2.864 1.633 ( -1.723 0.198 2.248) 2.839 1.752 ( 4.337 1.000 2.210) 4.969 1.770 ( -1.521 5.628 0.043) 5.830 1.814 ( 0.782 -1.816 0.495) 2.038 1.845 ( 0.220 1.415 -0.960) 1.724 1.940 ( -1.898 0.139 1.286) 2.297 1.989 ( -2.907 1.768 -1.782) 3.841 2.081 ( 4.760 -2.552 3.376) 6.369 2.130 ( 3.894 -1.230 -3.352) 5.283 2.377 ( 3.080 0.850 1.450) 3.509 2.446 ( 3.494 -1.763 -2.630) 4.715 2.557 ( -0.609 2.379 -0.971) 2.641 2.688 ( -2.317 4.152 1.494) 4.984 2.697 ( -2.025 2.120 -2.953) 4.161 2.716 ( 0.919 5.687 -10.498) 11.975 2.882 ( 0.561 6.662 -8.185) 10.568 2.933 ( 3.107 1.819 -5.789) 6.817 3.202 ( -7.576 -2.249 -3.379) 8.595 3.228 ( -4.085 1.729 -2.632) 5.158 3.342 ( -0.754 5.619 -3.688) 6.763 3.425 ( -3.450 -1.272 -4.850) 6.086 3.567 ( -0.159 3.121 -0.514) 3.167 3.651 ( -0.422 8.520 0.194) 8.533 3.678 ( 2.210 2.448 -1.160) 3.496 3.687 ( 1.864 -2.732 -1.253) 3.537 3.763 ( 0.429 3.584 -0.916) 3.724 3.805 ( -1.770 -1.748 1.041) 2.697 3.868 ( 4.970 -0.001 -1.990) 5.354 3.944 ( 1.122 -0.319 -0.884) 1.463 4.180 ( 1.890 3.820 3.908) 5.783 4.236 ( 3.223 6.568 1.910) 7.562 4.436 ( -2.547 -2.535 1.442) 3.873 4.523 ( -1.219 -1.776 1.426) 2.583 4.575 ( 0.747 -10.075 0.235) 10.106 4.602 ( -1.070 -11.419 0.752) 11.494 4.793 ( 2.288 -7.096 3.446) 8.213 4.886 ( -1.656 -12.660 -0.911) 12.800 5.332 ( 5.825 7.253 8.242) 12.428 5.487 ( 1.918 3.414 2.537) 4.666 5.624 ( 2.196 0.729 -0.256) 2.328 5.728 ( -0.933 -0.501 5.344) 5.448 5.892 ( -1.693 5.022 -7.091) 8.853 6.021 ( 5.009 -0.539 -9.290) 10.568 6.044 ( -8.945 8.917 4.816) 13.517 6.492 ( -11.412 -4.954 -9.871) 15.882 7.184 ( 2.884 6.879 -3.708) 8.330 7.319 ( -1.491 8.552 -6.311) 10.733 7.543 ( 1.163 0.650 5.727) 5.880 7.617 ( 0.965 2.728 4.369) 5.240 7.801 ( 6.906 -2.744 -4.284) 8.578 7.972 ( 1.150 -6.183 -3.736) 7.315 8.159 ( -2.973 -2.584 -0.457) 3.966 8.233 ( -3.777 -5.979 0.856) 7.123 15.774 ( 9.434 1.712 1.230) 9.666 15.851 ( 12.842 -0.008 -0.277) 12.845 16.456 ( -9.407 -2.542 1.080) 9.804 16.740 ( -17.391 -10.263 -2.646) 20.366 17.374 ( 3.751 -0.492 0.524) 3.819 17.406 ( 2.435 1.270 0.632) 2.818 17.634 ( 2.716 -10.525 7.298) 13.092 17.683 ( 0.206 -5.671 3.979) 6.931 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -6.111 7.677 6.445) 11.740 0.801 ( 6.111 7.677 6.445) 11.740 0.981 ( -3.386 6.743 4.066) 8.571 0.981 ( 3.386 6.743 4.066) 8.571 1.162 ( -3.023 -3.236 -0.630) 4.473 1.162 ( 3.023 -3.236 -0.630) 4.473 1.294 ( -3.943 -1.305 -0.638) 4.202 1.294 ( 3.943 -1.305 -0.638) 4.202 1.572 ( -1.413 0.624 0.115) 1.549 1.572 ( 1.413 0.624 0.115) 1.549 1.613 ( -1.372 -1.408 2.761) 3.390 1.613 ( 1.372 -1.408 2.761) 3.390 1.767 ( -2.096 3.893 0.342) 4.434 1.767 ( 2.096 3.893 0.342) 4.434 1.866 ( -4.827 1.686 2.555) 5.716 1.866 ( 4.827 1.686 2.555) 5.716 1.909 ( -0.525 1.255 1.431) 1.975 1.909 ( 0.525 1.255 1.431) 1.975 2.153 ( -2.004 -2.958 0.491) 3.606 2.153 ( 2.004 -2.958 0.491) 3.606 2.466 ( -4.380 0.826 0.605) 4.498 2.466 ( 4.380 0.826 0.605) 4.498 2.589 ( -5.922 -3.317 -2.836) 7.357 2.589 ( 5.922 -3.317 -2.836) 7.357 2.704 ( -1.651 13.605 -4.977) 14.581 2.704 ( 1.651 13.605 -4.977) 14.581 2.943 ( -4.760 2.062 -6.614) 8.406 2.943 ( 4.760 2.062 -6.614) 8.406 3.126 ( -4.241 -4.358 -5.248) 8.032 3.126 ( 4.241 -4.358 -5.248) 8.032 3.372 ( -2.146 2.245 -4.381) 5.370 3.372 ( 2.146 2.245 -4.381) 5.370 3.594 ( -2.680 6.836 -1.199) 7.440 3.594 ( 2.680 6.836 -1.199) 7.440 3.718 ( -1.282 4.009 -1.697) 4.538 3.718 ( 1.282 4.009 -1.697) 4.538 3.772 ( -1.473 -1.121 1.808) 2.587 3.772 ( 1.473 -1.121 1.808) 2.587 3.940 ( -1.794 -2.073 -0.113) 2.743 3.940 ( 1.794 -2.073 -0.113) 2.743 4.237 ( -2.965 4.632 3.849) 6.713 4.237 ( 2.965 4.632 3.849) 6.713 4.458 ( -4.074 -1.200 -1.210) 4.416 4.458 ( 4.074 -1.200 -1.210) 4.416 4.589 ( -0.529 -10.042 1.040) 10.110 4.589 ( 0.529 -10.042 1.040) 10.110 4.843 ( -2.479 -10.259 1.026) 10.604 4.843 ( 2.479 -10.259 1.026) 10.604 5.458 ( -5.233 7.003 4.431) 9.801 5.458 ( 5.233 7.003 4.431) 9.801 5.696 ( -3.359 -0.653 5.040) 6.092 5.696 ( 3.359 -0.653 5.040) 6.092 5.879 ( -3.617 6.763 -1.274) 7.774 5.879 ( 3.617 6.763 -1.274) 7.774 6.228 ( -13.298 -3.537 -10.659) 17.406 6.228 ( 13.298 -3.537 -10.659) 17.406 7.257 ( -3.963 8.805 -5.024) 10.885 7.257 ( 3.963 8.805 -5.024) 10.885 7.595 ( -2.757 0.056 4.946) 5.663 7.595 ( 2.757 0.056 4.946) 5.663 7.938 ( -5.467 -1.773 -7.424) 9.389 7.938 ( 5.467 -1.773 -7.424) 9.389 8.152 ( -3.156 -6.276 4.289) 8.230 8.152 ( 3.156 -6.276 4.289) 8.230 15.980 ( -6.520 3.598 -0.377) 7.457 15.980 ( 6.520 3.598 -0.377) 7.457 16.408 ( -11.270 -9.308 -2.058) 14.761 16.408 ( 11.270 -9.308 -2.058) 14.761 17.422 ( -0.928 0.973 1.909) 2.335 17.422 ( 0.928 0.973 1.909) 2.335 17.677 ( -1.124 -8.550 4.733) 9.837 17.677 ( 1.124 -8.550 4.733) 9.837 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 6.264 6.731) 9.195 0.979 ( 0.000 4.422 8.109) 9.237 1.033 ( 0.000 -1.122 4.608) 4.742 1.051 ( 0.000 -4.654 3.915) 6.081 1.158 ( 0.000 1.103 -1.533) 1.889 1.164 ( 0.000 0.385 0.104) 0.398 1.285 ( 0.000 2.188 -0.170) 2.195 1.321 ( 0.000 1.186 -0.617) 1.337 1.511 ( 0.000 -1.211 3.119) 3.346 1.535 ( 0.000 -1.323 -0.464) 1.401 1.638 ( 0.000 0.606 3.618) 3.669 1.662 ( 0.000 -2.344 2.389) 3.346 1.721 ( 0.000 1.101 0.515) 1.216 1.730 ( 0.000 0.115 0.046) 0.124 1.897 ( 0.000 2.770 -2.126) 3.492 1.907 ( 0.000 -0.553 0.628) 0.837 1.926 ( 0.000 0.688 2.991) 3.069 1.966 ( 0.000 -0.953 -2.056) 2.266 2.035 ( 0.000 1.212 -3.064) 3.295 2.062 ( 0.000 -1.355 -0.566) 1.468 2.366 ( 0.000 0.950 0.775) 1.226 2.387 ( 0.000 -1.307 -0.377) 1.360 2.600 ( 0.000 1.532 2.744) 3.143 2.646 ( 0.000 -3.326 0.584) 3.377 2.717 ( 0.000 0.458 -11.842) 11.850 2.733 ( 0.000 -1.026 -10.410) 10.461 3.070 ( 0.000 15.956 0.395) 15.961 3.214 ( 0.000 10.880 -3.065) 11.304 3.303 ( 0.000 1.797 -0.813) 1.972 3.312 ( 0.000 0.266 -0.831) 0.872 3.433 ( 0.000 -10.169 1.599) 10.294 3.466 ( 0.000 -5.846 -0.114) 5.847 3.485 ( 0.000 0.654 -2.768) 2.844 3.498 ( 0.000 -0.981 -4.767) 4.867 3.648 ( 0.000 6.674 -6.425) 9.264 3.757 ( 0.000 -1.584 -3.555) 3.892 3.818 ( 0.000 -0.841 -0.415) 0.937 3.822 ( 0.000 -0.839 0.798) 1.157 3.950 ( 0.000 8.125 -3.789) 8.965 3.974 ( 0.000 4.772 -4.385) 6.481 4.257 ( 0.000 1.636 0.527) 1.719 4.267 ( 0.000 1.446 0.769) 1.638 4.374 ( 0.000 -6.790 -1.021) 6.866 4.377 ( 0.000 -4.245 -0.889) 4.337 4.473 ( 0.000 0.996 3.193) 3.344 4.540 ( 0.000 3.103 3.758) 4.873 4.635 ( 0.000 -12.957 1.641) 13.060 4.647 ( 0.000 -6.619 4.443) 7.971 5.393 ( 0.000 5.143 9.125) 10.474 5.458 ( 0.000 -1.484 6.541) 6.707 5.630 ( 0.000 2.175 -0.934) 2.367 5.683 ( 0.000 -2.919 1.297) 3.194 6.002 ( 0.000 2.932 -10.846) 11.236 6.019 ( 0.000 0.725 -10.419) 10.444 6.329 ( 0.000 8.694 4.474) 9.777 6.489 ( 0.000 -7.601 -2.503) 8.002 7.281 ( 0.000 6.841 -3.059) 7.494 7.379 ( 0.000 -1.619 -1.774) 2.402 7.622 ( 0.000 2.658 8.649) 9.048 7.652 ( 0.000 -0.994 5.563) 5.651 7.676 ( 0.000 4.202 -6.638) 7.856 7.794 ( 0.000 -7.886 -3.046) 8.454 8.177 ( 0.000 -0.854 -6.307) 6.365 8.187 ( 0.000 -2.444 -4.672) 5.272 15.692 ( 0.000 0.652 2.407) 2.494 15.699 ( 0.000 0.006 2.780) 2.780 16.596 ( 0.000 3.760 2.177) 4.345 16.731 ( 0.000 -10.183 2.153) 10.408 17.311 ( 0.000 1.236 -0.834) 1.491 17.346 ( 0.000 -2.041 -0.602) 2.128 17.531 ( 0.000 1.141 6.387) 6.489 17.591 ( 0.000 -4.217 4.614) 6.251 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.270 7.451 6.906) 10.163 1.018 ( 1.458 0.022 5.976) 6.152 1.024 ( -1.607 1.453 3.700) 4.287 1.061 ( 0.694 -1.330 4.447) 4.693 1.132 ( -0.673 3.263 -0.352) 3.350 1.174 ( -1.767 -0.117 -0.003) 1.771 1.208 ( -1.571 1.266 -0.490) 2.076 1.304 ( -3.268 -4.798 -0.378) 5.818 1.537 ( 2.318 0.294 1.461) 2.756 1.552 ( 1.165 -0.553 -0.098) 1.293 1.619 ( -1.726 -0.100 2.764) 3.261 1.623 ( -1.926 -0.507 3.262) 3.822 1.767 ( 3.127 0.568 -0.532) 3.223 1.783 ( 3.318 -1.194 -0.536) 3.567 1.877 ( -0.771 3.050 -0.531) 3.190 1.886 ( -1.263 3.709 0.933) 4.027 1.931 ( -0.935 -0.404 1.952) 2.202 1.990 ( 3.883 -3.580 0.674) 5.324 2.062 ( 0.599 2.135 0.412) 2.256 2.105 ( 1.670 -1.761 -1.149) 2.685 2.394 ( 3.280 0.930 0.483) 3.443 2.415 ( 3.592 -1.297 -1.229) 4.012 2.579 ( -2.523 1.357 2.076) 3.537 2.623 ( -2.913 -3.107 0.868) 4.346 2.761 ( 5.200 2.038 -11.487) 12.773 2.803 ( 6.466 -1.344 -9.518) 11.585 3.060 ( -1.196 15.029 -1.175) 15.122 3.169 ( -3.720 13.020 -3.247) 13.925 3.184 ( -9.536 1.202 -3.210) 10.134 3.212 ( -9.318 -2.320 -2.625) 9.954 3.344 ( -2.217 -9.040 -1.258) 9.392 3.368 ( -2.555 -4.376 -1.868) 5.401 3.607 ( 5.859 1.177 -4.200) 7.304 3.630 ( 6.276 -0.870 -0.216) 6.340 3.721 ( 3.880 3.543 -1.174) 5.383 3.780 ( 1.415 0.098 -2.628) 2.987 3.793 ( -1.943 0.541 0.301) 2.039 3.827 ( 0.445 1.984 -2.490) 3.214 3.900 ( -1.738 4.043 -2.331) 4.980 3.969 ( -2.083 1.200 -2.392) 3.391 4.249 ( 1.547 3.167 1.790) 3.953 4.342 ( 3.460 -2.767 -1.049) 4.553 4.370 ( -0.971 -2.593 0.385) 2.795 4.398 ( 1.413 -4.709 -1.392) 5.110 4.442 ( -0.800 2.216 2.617) 3.521 4.535 ( -1.166 3.223 2.305) 4.130 4.634 ( 0.288 -12.142 1.331) 12.218 4.653 ( 0.092 -7.416 3.280) 8.109 5.457 ( 5.813 5.080 8.173) 11.243 5.516 ( 5.217 -0.722 5.636) 7.714 5.653 ( 1.573 2.167 1.783) 3.217 5.699 ( 0.213 -2.227 4.129) 4.696 5.972 ( -1.837 2.898 -10.108) 10.675 6.008 ( 1.122 -1.001 -10.873) 10.977 6.217 ( -9.824 8.647 2.507) 13.326 6.373 ( -10.422 -7.200 -3.545) 13.154 7.328 ( 4.310 7.347 -3.444) 9.188 7.425 ( 3.789 -0.194 -2.206) 4.389 7.555 ( -3.651 2.768 0.504) 4.610 7.633 ( -2.660 -2.467 2.584) 4.454 7.786 ( 7.975 1.942 -0.337) 8.215 7.858 ( 5.792 -4.912 -0.861) 7.643 8.116 ( -5.485 -1.040 -3.990) 6.862 8.139 ( -4.650 -3.232 -2.887) 6.357 15.811 ( 11.322 1.974 1.638) 11.609 15.842 ( 13.036 -1.037 1.231) 13.135 16.446 ( -13.250 2.118 1.198) 13.472 16.549 ( -15.400 -8.240 0.439) 17.471 17.380 ( 4.827 1.247 1.162) 5.119 17.415 ( 5.188 -1.331 0.745) 5.408 17.525 ( -0.606 -0.227 5.954) 5.989 17.580 ( -1.209 -4.577 4.317) 6.407 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -3.851 6.943 4.972) 9.367 0.949 ( 3.851 6.943 4.972) 9.367 1.053 ( -2.023 -2.603 4.394) 5.493 1.053 ( 2.023 -2.603 4.394) 5.493 1.136 ( -0.713 3.974 -0.019) 4.037 1.136 ( 0.713 3.974 -0.019) 4.037 1.237 ( -2.745 -4.645 -0.216) 5.400 1.237 ( 2.745 -4.645 -0.216) 5.400 1.578 ( -1.204 0.204 1.320) 1.798 1.578 ( 1.204 0.204 1.320) 1.798 1.587 ( -1.546 -0.883 1.985) 2.666 1.587 ( 1.546 -0.883 1.985) 2.666 1.818 ( -1.828 1.985 -1.090) 2.910 1.818 ( 1.828 1.985 -1.090) 2.910 1.855 ( -1.845 -1.790 -0.853) 2.708 1.855 ( 1.845 -1.790 -0.853) 2.708 1.992 ( -4.653 5.416 3.547) 7.973 1.992 ( 4.653 5.416 3.547) 7.973 2.086 ( -3.055 -4.098 1.682) 5.381 2.086 ( 3.055 -4.098 1.682) 5.381 2.490 ( -4.330 1.640 0.026) 4.630 2.490 ( 4.330 1.640 0.026) 4.630 2.531 ( -4.988 -2.580 -1.155) 5.733 2.531 ( 4.988 -2.580 -1.155) 5.733 2.901 ( -5.543 6.147 -6.765) 10.690 2.901 ( 5.543 6.147 -6.765) 10.690 3.013 ( -6.560 -5.636 -7.542) 11.475 3.013 ( 6.560 -5.636 -7.542) 11.475 3.110 ( -1.477 13.194 -2.218) 13.461 3.110 ( 1.477 13.194 -2.218) 13.461 3.335 ( -0.738 -7.465 -1.386) 7.628 3.335 ( 0.738 -7.465 -1.386) 7.628 3.705 ( -3.008 3.082 -2.617) 5.039 3.705 ( 3.008 3.082 -2.617) 5.039 3.731 ( -2.694 0.120 -1.226) 2.963 3.731 ( 2.694 0.120 -1.226) 2.963 3.828 ( -1.360 4.975 -0.236) 5.163 3.828 ( 1.360 4.975 -0.236) 5.163 3.913 ( -2.665 -1.998 -1.536) 3.668 3.913 ( 2.665 -1.998 -1.536) 3.668 4.305 ( -3.661 2.336 2.087) 4.818 4.305 ( 3.661 2.336 2.087) 4.818 4.395 ( -1.554 -7.538 -0.722) 7.730 4.395 ( 1.554 -7.538 -0.722) 7.730 4.489 ( -3.313 4.969 0.425) 5.987 4.489 ( 3.313 4.969 0.425) 5.987 4.645 ( -0.674 -9.735 1.593) 9.887 4.645 ( 0.674 -9.735 1.593) 9.887 5.580 ( -3.850 5.337 5.010) 8.271 5.580 ( 3.850 5.337 5.010) 8.271 5.662 ( -2.679 -2.972 5.391) 6.714 5.662 ( 2.679 -2.972 5.391) 6.714 6.016 ( -7.518 6.971 -3.795) 10.932 6.016 ( 7.518 6.971 -3.795) 10.932 6.140 ( -10.859 -5.528 -7.355) 14.233 6.140 ( 10.859 -5.528 -7.355) 14.233 7.427 ( -4.565 8.159 -4.004) 10.171 7.427 ( 4.565 8.159 -4.004) 10.171 7.557 ( -4.224 -4.567 0.760) 6.267 7.557 ( 4.224 -4.567 0.760) 6.267 7.940 ( -4.433 2.566 -3.369) 6.131 7.940 ( 4.433 2.566 -3.369) 6.131 8.029 ( -3.398 -5.908 1.625) 7.006 8.029 ( 3.398 -5.908 1.625) 7.006 16.076 ( -7.335 6.300 0.274) 9.673 16.076 ( 7.335 6.300 0.274) 9.673 16.225 ( -9.011 -8.876 -0.015) 12.648 16.225 ( 9.011 -8.876 -0.015) 12.648 17.458 ( -2.113 2.876 2.897) 4.597 17.458 ( 2.113 2.876 2.897) 4.597 17.539 ( -2.598 -5.524 4.033) 7.316 17.539 ( 2.598 -5.524 4.033) 7.316 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 12.962) 12.962 0.972 ( 0.000 0.000 14.569) 14.569 1.010 ( 0.000 0.000 -3.282) 3.282 1.021 ( 0.000 0.000 0.760) 0.760 1.122 ( 0.000 0.000 3.229) 3.229 1.225 ( 0.000 0.000 4.838) 4.838 1.235 ( 0.000 0.000 -6.046) 6.046 1.400 ( 0.000 0.000 5.941) 5.941 1.427 ( 0.000 0.000 0.897) 0.897 1.477 ( 0.000 0.000 -2.138) 2.138 1.534 ( 0.000 0.000 -4.779) 4.779 1.562 ( 0.000 0.000 -5.984) 5.984 1.679 ( 0.000 0.000 0.728) 0.728 1.824 ( 0.000 0.000 -7.524) 7.524 1.856 ( 0.000 0.000 5.342) 5.342 1.894 ( 0.000 0.000 2.610) 2.610 1.977 ( 0.000 0.000 3.907) 3.907 1.983 ( 0.000 0.000 4.258) 4.258 2.062 ( 0.000 0.000 1.927) 1.927 2.132 ( 0.000 0.000 -0.063) 0.063 2.238 ( 0.000 0.000 -3.330) 3.330 2.273 ( 0.000 0.000 -5.174) 5.174 2.352 ( 0.000 0.000 -1.175) 1.175 2.410 ( 0.000 0.000 -4.481) 4.481 2.558 ( 0.000 0.000 -10.637) 10.637 2.638 ( 0.000 0.000 -7.153) 7.153 2.868 ( 0.000 0.000 1.612) 1.612 2.957 ( 0.000 0.000 0.376) 0.376 2.969 ( 0.000 0.000 0.149) 0.149 3.018 ( 0.000 0.000 -2.486) 2.486 3.410 ( 0.000 0.000 1.695) 1.695 3.476 ( 0.000 0.000 2.725) 2.725 3.494 ( 0.000 0.000 -2.663) 2.663 3.556 ( 0.000 0.000 -2.696) 2.696 3.587 ( 0.000 0.000 -2.296) 2.296 3.616 ( 0.000 0.000 -6.133) 6.133 3.664 ( 0.000 0.000 2.009) 2.009 3.766 ( 0.000 0.000 -2.088) 2.088 3.821 ( 0.000 0.000 1.340) 1.340 3.852 ( 0.000 0.000 -0.002) 0.002 4.156 ( 0.000 0.000 3.304) 3.304 4.178 ( 0.000 0.000 2.335) 2.335 4.599 ( 0.000 0.000 1.207) 1.207 4.627 ( 0.000 0.000 0.445) 0.445 4.898 ( 0.000 0.000 0.220) 0.220 4.917 ( 0.000 0.000 -0.761) 0.761 4.992 ( 0.000 0.000 5.757) 5.757 5.196 ( 0.000 0.000 -5.432) 5.432 5.208 ( 0.000 0.000 6.439) 6.439 5.332 ( 0.000 0.000 0.345) 0.345 5.524 ( 0.000 0.000 -3.963) 3.963 5.585 ( 0.000 0.000 -7.273) 7.273 5.871 ( 0.000 0.000 8.320) 8.320 5.887 ( 0.000 0.000 6.518) 6.518 6.082 ( 0.000 0.000 4.191) 4.191 6.428 ( 0.000 0.000 -13.380) 13.380 6.988 ( 0.000 0.000 -1.471) 1.471 7.030 ( 0.000 0.000 -1.951) 1.951 7.572 ( 0.000 0.000 5.361) 5.361 7.631 ( 0.000 0.000 2.946) 2.946 7.769 ( 0.000 0.000 -0.994) 0.994 7.955 ( 0.000 0.000 -8.890) 8.890 8.330 ( 0.000 0.000 4.164) 4.164 8.422 ( 0.000 0.000 -1.241) 1.241 15.689 ( 0.000 0.000 1.233) 1.233 15.708 ( 0.000 0.000 0.826) 0.826 16.689 ( 0.000 0.000 6.232) 6.232 17.033 ( 0.000 0.000 -9.136) 9.136 17.291 ( 0.000 0.000 0.633) 0.633 17.361 ( 0.000 0.000 -1.725) 1.725 17.831 ( 0.000 0.000 1.774) 1.774 17.987 ( 0.000 0.000 -7.013) 7.013 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 2.651 0.000 9.980) 10.326 0.822 ( -7.719 0.000 12.651) 14.820 0.941 ( -4.149 0.000 0.005) 4.149 0.999 ( -11.378 0.000 3.306) 11.848 1.088 ( 4.041 0.000 -0.808) 4.121 1.227 ( -1.324 0.000 -3.806) 4.029 1.261 ( 2.225 0.000 2.592) 3.416 1.416 ( -0.353 0.000 0.360) 0.504 1.430 ( -5.443 0.000 -3.856) 6.670 1.462 ( -1.403 0.000 -1.885) 2.350 1.521 ( 9.381 0.000 4.000) 10.198 1.660 ( 5.394 0.000 -0.352) 5.405 1.708 ( 2.462 0.000 -1.119) 2.704 1.806 ( -1.716 0.000 -6.648) 6.866 1.843 ( -5.272 0.000 4.748) 7.095 1.881 ( 0.073 0.000 7.101) 7.101 1.951 ( 0.072 0.000 1.574) 1.576 1.994 ( -1.274 0.000 4.134) 4.326 2.099 ( 3.298 0.000 -2.538) 4.161 2.165 ( 2.254 0.000 -1.204) 2.555 2.247 ( 0.769 0.000 -3.635) 3.715 2.273 ( -0.131 0.000 -4.976) 4.978 2.399 ( 3.665 0.000 -0.852) 3.763 2.447 ( 6.837 0.000 -2.732) 7.363 2.594 ( 1.459 0.000 -6.403) 6.567 2.678 ( 1.679 0.000 -4.309) 4.624 2.834 ( -1.590 0.000 2.396) 2.876 2.970 ( 1.189 0.000 0.063) 1.191 3.015 ( -0.429 0.000 -1.999) 2.045 3.020 ( 4.191 0.000 -4.853) 6.413 3.290 ( -13.976 0.000 -0.539) 13.986 3.418 ( 0.788 0.000 1.533) 1.723 3.452 ( -10.503 0.000 -8.502) 13.512 3.463 ( -1.058 0.000 2.027) 2.287 3.497 ( 0.210 0.000 -2.397) 2.406 3.557 ( -2.486 0.000 -2.221) 3.334 3.835 ( 1.160 0.000 1.442) 1.850 3.859 ( 0.388 0.000 0.370) 0.537 3.903 ( 11.971 0.000 -0.621) 11.987 3.924 ( 9.399 0.000 -0.827) 9.436 4.157 ( 0.142 0.000 2.990) 2.994 4.173 ( -0.408 0.000 2.258) 2.295 4.519 ( -5.232 0.000 2.036) 5.615 4.582 ( -5.596 0.000 -1.436) 5.777 4.883 ( 1.042 0.000 3.216) 3.380 4.953 ( -0.642 0.000 2.534) 2.614 5.013 ( 3.496 0.000 0.542) 3.537 5.166 ( -2.736 0.000 -4.789) 5.515 5.242 ( 3.028 0.000 5.712) 6.464 5.334 ( -0.166 0.000 1.124) 1.136 5.564 ( 4.656 0.000 -1.921) 5.037 5.688 ( 7.410 0.000 -7.757) 10.727 5.842 ( -1.741 0.000 8.134) 8.318 5.871 ( -1.810 0.000 6.401) 6.652 6.002 ( -5.592 0.000 2.485) 6.120 6.308 ( -10.858 0.000 -12.437) 16.510 6.997 ( 0.938 0.000 -0.971) 1.350 7.032 ( -0.082 0.000 -1.463) 1.465 7.613 ( 3.221 0.000 4.578) 5.598 7.655 ( 1.607 0.000 2.876) 3.295 7.797 ( 2.626 0.000 -2.514) 3.635 7.929 ( -2.485 0.000 -8.024) 8.400 8.337 ( 0.803 0.000 3.457) 3.549 8.402 ( -1.726 0.000 -0.334) 1.758 15.763 ( 7.358 0.000 1.612) 7.533 15.820 ( 8.569 0.000 -1.022) 8.630 16.587 ( -7.711 0.000 4.007) 8.690 16.819 ( -15.823 0.000 -6.512) 17.111 17.378 ( 4.580 0.000 0.032) 4.580 17.397 ( 2.624 0.000 -0.574) 2.686 17.859 ( 2.606 0.000 0.679) 2.693 17.975 ( -1.525 0.000 -5.570) 5.775 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -5.923 0.000 7.396) 9.475 0.797 ( 5.923 0.000 7.396) 9.475 0.853 ( -4.347 0.000 4.254) 6.082 0.853 ( 4.347 0.000 4.254) 6.082 1.172 ( -3.905 0.000 -0.954) 4.020 1.172 ( 3.905 0.000 -0.954) 4.020 1.324 ( -4.386 0.000 -1.209) 4.549 1.324 ( 4.386 0.000 -1.209) 4.549 1.430 ( -1.524 0.000 -1.136) 1.901 1.430 ( 1.524 0.000 -1.136) 1.901 1.711 ( -7.383 0.000 1.083) 7.462 1.711 ( 7.383 0.000 1.083) 7.462 1.762 ( -2.581 0.000 -4.262) 4.983 1.762 ( 2.581 0.000 -4.262) 4.983 1.779 ( -5.522 0.000 7.424) 9.253 1.779 ( 5.522 0.000 7.424) 9.253 1.978 ( -1.931 0.000 3.294) 3.819 1.978 ( 1.931 0.000 3.294) 3.819 2.161 ( -2.317 0.000 -4.432) 5.001 2.161 ( 2.317 0.000 -4.432) 5.001 2.264 ( -0.772 0.000 -4.356) 4.424 2.264 ( 0.772 0.000 -4.356) 4.424 2.527 ( -7.118 0.000 0.102) 7.119 2.527 ( 7.118 0.000 0.102) 7.119 2.616 ( -7.589 0.000 -0.753) 7.627 2.616 ( 7.589 0.000 -0.753) 7.627 2.935 ( -10.657 0.000 -1.505) 10.763 2.935 ( 10.657 0.000 -1.505) 10.763 2.997 ( -1.260 0.000 -0.860) 1.526 2.997 ( 1.260 0.000 -0.860) 1.526 3.251 ( -8.563 0.000 -8.819) 12.292 3.251 ( 8.563 0.000 -8.819) 12.292 3.439 ( -1.233 0.000 1.364) 1.838 3.439 ( 1.233 0.000 1.364) 1.838 3.512 ( -1.565 0.000 -2.147) 2.657 3.512 ( 1.565 0.000 -2.147) 2.657 3.857 ( -0.752 0.000 1.120) 1.350 3.857 ( 0.752 0.000 1.120) 1.350 4.043 ( -0.421 0.000 -0.402) 0.582 4.043 ( 0.421 0.000 -0.402) 0.582 4.164 ( -0.470 0.000 2.426) 2.471 4.164 ( 0.470 0.000 2.426) 2.471 4.472 ( -2.545 0.000 0.135) 2.548 4.472 ( 2.545 0.000 0.135) 2.548 4.919 ( -2.079 0.000 4.279) 4.758 4.919 ( 2.079 0.000 4.279) 4.758 5.095 ( -4.079 0.000 -3.190) 5.178 5.095 ( 4.079 0.000 -3.190) 5.178 5.306 ( -2.708 0.000 3.514) 4.437 5.306 ( 2.708 0.000 3.514) 4.437 5.694 ( -6.818 0.000 -0.272) 6.823 5.694 ( 6.818 0.000 -0.272) 6.823 5.834 ( -1.186 0.000 7.058) 7.157 5.834 ( 1.186 0.000 7.058) 7.157 6.059 ( -11.588 0.000 -9.252) 14.828 6.059 ( 11.588 0.000 -9.252) 14.828 7.020 ( -1.084 0.000 -0.740) 1.312 7.020 ( 1.084 0.000 -0.740) 1.312 7.664 ( -1.151 0.000 3.423) 3.612 7.664 ( 1.151 0.000 3.423) 3.612 7.864 ( -3.638 0.000 -5.592) 6.671 7.864 ( 3.638 0.000 -5.592) 6.671 8.364 ( -1.814 0.000 1.642) 2.447 8.364 ( 1.814 0.000 1.642) 2.447 15.907 ( -3.273 0.000 0.087) 3.274 15.907 ( 3.273 0.000 0.087) 3.274 16.546 ( -7.418 0.000 -2.007) 7.685 16.546 ( 7.418 0.000 -2.007) 7.685 17.427 ( -0.268 0.000 0.469) 0.541 17.427 ( 0.268 0.000 0.469) 0.541 17.923 ( -3.356 0.000 -2.299) 4.068 17.923 ( 3.356 0.000 -2.299) 4.068 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 6.830 9.883) 12.014 1.001 ( 0.000 2.851 11.597) 11.942 1.033 ( 0.000 2.213 -1.531) 2.691 1.042 ( 0.000 2.004 1.864) 2.737 1.135 ( 0.000 1.280 2.515) 2.822 1.205 ( 0.000 -0.844 3.335) 3.440 1.250 ( 0.000 0.093 -2.609) 2.610 1.336 ( 0.000 -3.288 2.592) 4.187 1.445 ( 0.000 1.254 -3.721) 3.927 1.568 ( 0.000 1.386 -5.383) 5.559 1.599 ( 0.000 6.166 -0.558) 6.191 1.603 ( 0.000 7.617 0.305) 7.624 1.694 ( 0.000 1.351 1.570) 2.072 1.819 ( 0.000 -1.214 -3.843) 4.030 1.844 ( 0.000 -0.927 6.159) 6.228 1.900 ( 0.000 0.122 1.758) 1.762 1.955 ( 0.000 -1.556 3.251) 3.604 1.984 ( 0.000 -0.691 0.996) 1.212 2.035 ( 0.000 0.057 1.364) 1.365 2.071 ( 0.000 -3.825 -0.730) 3.894 2.310 ( 0.000 5.838 -2.757) 6.457 2.344 ( 0.000 1.866 -0.243) 1.881 2.393 ( 0.000 5.613 -7.054) 9.015 2.407 ( 0.000 0.685 -3.520) 3.586 2.566 ( 0.000 3.007 -9.483) 9.948 2.621 ( 0.000 -1.583 -7.457) 7.623 2.832 ( 0.000 -2.724 2.866) 3.954 2.920 ( 0.000 -2.376 3.303) 4.069 3.046 ( 0.000 6.359 -1.896) 6.636 3.094 ( 0.000 6.291 -3.103) 7.015 3.433 ( 0.000 0.733 0.054) 0.735 3.487 ( 0.000 0.919 1.666) 1.902 3.523 ( 0.000 -0.694 -4.984) 5.032 3.560 ( 0.000 2.453 -1.386) 2.818 3.568 ( 0.000 -1.779 -2.732) 3.260 3.586 ( 0.000 1.643 -1.430) 2.178 3.688 ( 0.000 1.965 1.038) 2.222 3.754 ( 0.000 -1.238 -1.735) 2.131 3.855 ( 0.000 2.162 -0.251) 2.177 3.861 ( 0.000 0.292 0.139) 0.323 4.177 ( 0.000 2.051 2.707) 3.396 4.184 ( 0.000 0.807 2.323) 2.459 4.573 ( 0.000 -2.169 1.178) 2.468 4.600 ( 0.000 -2.543 0.453) 2.583 4.799 ( 0.000 -9.887 0.621) 9.906 4.832 ( 0.000 -8.619 -0.856) 8.662 4.941 ( 0.000 -4.129 4.536) 6.134 5.078 ( 0.000 -9.157 -3.198) 9.699 5.287 ( 0.000 7.045 6.723) 9.738 5.416 ( 0.000 5.643 -0.112) 5.644 5.520 ( 0.000 0.012 -3.355) 3.355 5.587 ( 0.000 0.930 -7.376) 7.434 5.901 ( 0.000 2.126 7.050) 7.364 5.915 ( 0.000 1.098 2.770) 2.980 6.150 ( 0.000 7.270 6.188) 9.547 6.436 ( 0.000 0.985 -11.126) 11.169 7.016 ( 0.000 2.851 -1.580) 3.259 7.072 ( 0.000 4.149 -3.629) 5.512 7.591 ( 0.000 1.685 4.875) 5.158 7.644 ( 0.000 1.405 3.176) 3.473 7.739 ( 0.000 -2.841 -1.032) 3.023 7.922 ( 0.000 -3.465 -9.204) 9.834 8.293 ( 0.000 -3.539 3.785) 5.182 8.376 ( 0.000 -4.474 -0.962) 4.576 15.696 ( 0.000 0.665 1.380) 1.531 15.716 ( 0.000 0.737 0.927) 1.184 16.669 ( 0.000 -1.836 5.827) 6.109 16.994 ( 0.000 -4.048 -8.825) 9.709 17.289 ( 0.000 -0.106 0.626) 0.635 17.356 ( 0.000 -0.444 -1.563) 1.625 17.802 ( 0.000 -2.784 1.630) 3.226 17.891 ( 0.000 -8.611 -2.783) 9.049 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -1.483 4.379 9.035) 10.149 0.891 ( -3.571 7.001 10.202) 12.878 0.975 ( -4.114 3.086 0.191) 5.147 1.015 ( -7.818 1.650 3.171) 8.597 1.104 ( 2.786 1.393 -0.041) 3.115 1.231 ( -1.367 0.046 -2.699) 3.026 1.244 ( 1.540 -1.227 1.843) 2.697 1.361 ( -2.305 -2.922 -2.049) 4.249 1.467 ( 4.137 1.675 -0.361) 4.478 1.539 ( -2.053 6.867 -0.390) 7.178 1.601 ( 1.990 3.762 0.365) 4.271 1.657 ( 4.409 2.162 1.726) 5.205 1.730 ( 2.098 1.802 -1.080) 2.970 1.808 ( -1.941 -0.399 -1.516) 2.495 1.850 ( -1.483 -0.917 3.932) 4.301 1.875 ( -1.500 0.548 3.551) 3.894 1.942 ( -1.285 -0.597 1.414) 2.002 1.971 ( 0.425 -0.847 2.610) 2.776 2.074 ( 4.229 -1.767 -3.075) 5.519 2.142 ( 3.101 -1.416 -1.139) 3.594 2.325 ( 0.571 6.927 -2.725) 7.466 2.360 ( -0.030 6.511 -3.489) 7.387 2.399 ( 2.948 -0.187 -2.999) 4.209 2.442 ( 5.440 1.184 -2.769) 6.218 2.583 ( 1.277 0.004 -5.453) 5.601 2.672 ( 1.843 -0.014 -4.183) 4.571 2.800 ( -1.935 -2.963 3.103) 4.706 2.927 ( 1.167 -3.523 -0.630) 3.764 3.070 ( 1.332 5.912 -2.354) 6.501 3.111 ( 2.149 6.389 -3.562) 7.623 3.243 ( -13.608 -3.381 -1.021) 14.059 3.369 ( -8.366 -4.661 -6.457) 11.550 3.481 ( -0.423 5.379 1.246) 5.538 3.529 ( -0.980 5.144 0.478) 5.259 3.562 ( -0.729 4.389 -2.203) 4.965 3.605 ( -1.772 4.494 -2.320) 5.359 3.795 ( 3.919 -3.651 1.124) 5.472 3.831 ( 2.465 -1.645 -0.517) 3.008 3.902 ( 7.276 -1.690 0.000) 7.470 3.927 ( 5.319 0.195 -0.906) 5.400 4.187 ( 1.063 2.841 2.303) 3.808 4.189 ( 0.619 1.727 2.302) 2.943 4.505 ( -4.590 -1.346 1.652) 5.061 4.560 ( -4.743 -1.960 -1.227) 5.276 4.801 ( 0.909 -8.431 2.075) 8.730 4.842 ( -0.033 -10.325 0.990) 10.373 4.961 ( 1.990 -4.742 1.736) 5.427 5.060 ( -1.787 -8.621 -2.865) 9.259 5.321 ( 3.029 6.897 5.339) 9.233 5.411 ( -0.486 5.661 0.195) 5.685 5.571 ( 5.685 1.160 -0.940) 5.878 5.696 ( 8.094 1.311 -6.403) 10.403 5.860 ( -2.486 0.752 5.416) 6.007 5.912 ( -0.678 2.192 2.708) 3.549 6.049 ( -8.065 5.636 5.867) 11.456 6.315 ( -10.918 0.958 -10.372) 15.089 7.029 ( 1.230 3.201 -1.345) 3.684 7.073 ( -0.156 4.104 -2.909) 5.033 7.628 ( 2.959 1.112 4.448) 5.456 7.669 ( 1.650 1.505 3.339) 4.017 7.770 ( 2.803 -2.438 -2.880) 4.701 7.896 ( -2.368 -3.249 -8.525) 9.425 8.299 ( 0.657 -3.760 3.301) 5.047 8.358 ( -1.597 -4.343 -0.102) 4.629 15.774 ( 7.669 1.100 1.657) 7.922 15.828 ( 8.938 0.869 -0.818) 9.017 16.558 ( -8.579 -2.758 3.808) 9.784 16.778 ( -16.128 -4.183 -6.151) 17.761 17.381 ( 4.926 0.195 0.030) 4.930 17.396 ( 2.948 0.119 -0.269) 2.962 17.821 ( 1.744 -3.654 0.852) 4.137 17.890 ( -0.486 -7.756 -2.480) 8.158 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -4.386 3.974 7.296) 9.395 0.836 ( 4.386 3.974 7.296) 9.395 0.923 ( -2.857 5.852 3.040) 7.187 0.923 ( 2.857 5.852 3.040) 7.187 1.174 ( -3.648 0.037 -0.372) 3.667 1.174 ( 3.648 0.037 -0.372) 3.667 1.294 ( -3.216 -1.594 -1.670) 3.959 1.294 ( 3.216 -1.594 -1.670) 3.959 1.511 ( -0.947 5.655 0.424) 5.749 1.511 ( 0.947 5.655 0.424) 5.749 1.693 ( -5.284 -1.452 0.758) 5.532 1.693 ( 5.284 -1.452 0.758) 5.532 1.763 ( -5.631 1.064 2.295) 6.173 1.763 ( 5.631 1.064 2.295) 6.173 1.819 ( -1.716 2.499 0.320) 3.049 1.819 ( 1.716 2.499 0.320) 3.049 1.965 ( -2.136 -0.722 2.873) 3.652 1.965 ( 2.136 -0.722 2.873) 3.652 2.146 ( -2.338 -1.332 -4.282) 5.057 2.146 ( 2.338 -1.332 -4.282) 5.057 2.339 ( -1.131 6.992 -3.783) 8.030 2.339 ( 1.131 6.992 -3.783) 8.030 2.522 ( -6.570 -0.251 -2.234) 6.944 2.522 ( 6.570 -0.251 -2.234) 6.944 2.600 ( -7.659 -0.471 2.202) 7.983 2.600 ( 7.659 -0.471 2.202) 7.983 2.880 ( -7.889 -3.468 -1.729) 8.789 2.880 ( 7.889 -3.468 -1.729) 8.789 3.074 ( -0.695 3.527 -1.314) 3.827 3.074 ( 0.695 3.527 -1.314) 3.827 3.209 ( -6.786 -1.426 -8.202) 10.741 3.209 ( 6.786 -1.426 -8.202) 10.741 3.494 ( -1.616 4.648 1.223) 5.071 3.494 ( 1.616 4.648 1.223) 5.071 3.570 ( -1.279 5.333 -2.324) 5.956 3.570 ( 1.279 5.333 -2.324) 5.956 3.838 ( -0.928 -1.717 1.182) 2.282 3.838 ( 0.928 -1.717 1.182) 2.282 3.998 ( -0.202 -3.770 -0.391) 3.796 3.998 ( 0.202 -3.770 -0.391) 3.796 4.207 ( -0.233 3.703 1.980) 4.205 4.207 ( 0.233 3.703 1.980) 4.205 4.464 ( -2.341 -0.882 -0.254) 2.514 4.464 ( 2.341 -0.882 -0.254) 2.514 4.827 ( -1.282 -9.204 2.553) 9.637 4.827 ( 1.282 -9.204 2.553) 9.637 5.012 ( -2.732 -7.051 -1.506) 7.710 5.012 ( 2.732 -7.051 -1.506) 7.710 5.384 ( -2.552 6.325 2.463) 7.252 5.384 ( 2.552 6.325 2.463) 7.252 5.721 ( -7.011 2.611 1.296) 7.593 5.721 ( 7.011 2.611 1.296) 7.593 5.862 ( -2.947 2.263 4.655) 5.956 5.862 ( 2.947 2.263 4.655) 5.956 6.066 ( -11.478 0.840 -7.087) 13.516 6.066 ( 11.478 0.840 -7.087) 13.516 7.057 ( -1.331 3.796 -1.664) 4.353 7.057 ( 1.331 3.796 -1.664) 4.353 7.677 ( -1.252 1.077 3.793) 4.137 7.677 ( 1.252 1.077 3.793) 4.137 7.836 ( -3.404 -2.533 -6.225) 7.534 7.836 ( 3.404 -2.533 -6.225) 7.534 8.323 ( -1.674 -4.102 1.767) 4.770 8.323 ( 1.674 -4.102 1.767) 4.770 15.925 ( -3.351 1.854 0.158) 3.833 15.925 ( 3.351 1.854 0.158) 3.833 16.500 ( -7.241 -4.565 -1.743) 8.735 16.500 ( 7.241 -4.565 -1.743) 8.735 17.432 ( -0.075 0.550 0.660) 0.863 17.432 ( 0.075 0.550 0.660) 0.863 17.863 ( -2.083 -5.696 -1.035) 6.153 17.863 ( 2.083 -5.696 -1.035) 6.153 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 5.267 5.974) 7.964 1.069 ( 0.000 3.550 4.488) 5.723 1.082 ( 0.000 2.387 2.243) 3.275 1.089 ( 0.000 2.430 3.494) 4.256 1.167 ( 0.000 1.608 1.315) 2.077 1.190 ( 0.000 -1.394 5.212) 5.396 1.243 ( 0.000 0.277 -2.521) 2.536 1.290 ( 0.000 -1.339 0.150) 1.347 1.481 ( 0.000 2.476 -3.262) 4.096 1.584 ( 0.000 -0.208 -2.617) 2.625 1.692 ( 0.000 1.471 -0.936) 1.743 1.709 ( 0.000 3.676 0.442) 3.703 1.741 ( 0.000 2.668 3.002) 4.017 1.764 ( 0.000 -3.615 0.338) 3.631 1.826 ( 0.000 -1.286 4.106) 4.303 1.902 ( 0.000 0.457 0.937) 1.043 1.942 ( 0.000 -2.610 -1.775) 3.156 1.961 ( 0.000 2.325 4.034) 4.656 2.014 ( 0.000 -1.325 0.072) 1.327 2.085 ( 0.000 2.668 1.844) 3.243 2.351 ( 0.000 -0.652 -4.907) 4.950 2.362 ( 0.000 0.326 0.413) 0.526 2.442 ( 0.000 0.521 -11.262) 11.274 2.537 ( 0.000 8.977 -1.071) 9.040 2.587 ( 0.000 -0.913 -6.724) 6.786 2.722 ( 0.000 3.708 -4.560) 5.877 2.837 ( 0.000 11.075 2.631) 11.383 2.910 ( 0.000 3.541 5.011) 6.135 3.181 ( 0.000 6.474 -2.421) 6.912 3.213 ( 0.000 5.132 -3.290) 6.096 3.406 ( 0.000 -2.169 -3.069) 3.758 3.447 ( 0.000 -4.329 -5.524) 7.018 3.516 ( 0.000 2.081 0.499) 2.140 3.536 ( 0.000 -1.771 -0.190) 1.781 3.663 ( 0.000 0.597 1.655) 1.759 3.706 ( 0.000 7.729 -1.699) 7.914 3.719 ( 0.000 2.749 -2.315) 3.594 3.722 ( 0.000 1.152 -0.584) 1.292 3.852 ( 0.000 -0.903 0.484) 1.024 3.874 ( 0.000 -0.279 -1.628) 1.651 4.217 ( 0.000 2.575 1.522) 2.991 4.228 ( 0.000 2.704 1.007) 2.885 4.530 ( 0.000 -2.504 0.724) 2.607 4.537 ( 0.000 -5.202 0.337) 5.213 4.562 ( 0.000 -12.423 0.592) 12.437 4.616 ( 0.000 -10.182 -1.048) 10.236 4.840 ( 0.000 -6.312 2.258) 6.704 4.879 ( 0.000 -10.956 -0.850) 10.989 5.437 ( 0.000 7.117 6.447) 9.603 5.500 ( 0.000 2.658 0.226) 2.668 5.538 ( 0.000 2.251 -1.948) 2.977 5.637 ( 0.000 3.723 -5.145) 6.350 5.910 ( 0.000 -1.277 -0.833) 1.525 5.918 ( 0.000 -0.819 3.080) 3.187 6.325 ( 0.000 9.082 7.631) 11.862 6.470 ( 0.000 2.323 -4.345) 4.927 7.097 ( 0.000 5.372 -1.917) 5.704 7.185 ( 0.000 7.106 -6.685) 9.756 7.593 ( 0.000 -3.506 0.251) 3.515 7.688 ( 0.000 3.037 3.580) 4.695 7.706 ( 0.000 1.493 1.914) 2.427 7.816 ( 0.000 -7.308 -9.461) 11.955 8.206 ( 0.000 -4.872 2.285) 5.381 8.262 ( 0.000 -6.709 -0.520) 6.729 15.714 ( 0.000 1.167 1.689) 2.053 15.734 ( 0.000 0.937 1.230) 1.546 16.632 ( 0.000 -1.450 4.455) 4.686 16.876 ( 0.000 -7.705 -6.395) 10.013 17.290 ( 0.000 0.333 0.552) 0.645 17.348 ( 0.000 -0.462 -1.484) 1.554 17.720 ( 0.000 -7.343 3.057) 7.954 17.733 ( 0.000 -3.971 1.579) 4.273 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.764 5.392 7.197) 9.164 1.033 ( -4.431 4.763 2.408) 6.937 1.044 ( -1.878 5.011 4.316) 6.875 1.070 ( -2.258 4.302 2.695) 5.556 1.129 ( 0.677 0.792 1.842) 2.116 1.212 ( -1.594 -2.191 -0.492) 2.753 1.220 ( 1.678 -1.283 0.866) 2.283 1.318 ( -0.980 -1.472 -2.396) 2.978 1.511 ( 3.817 2.616 -0.313) 4.638 1.601 ( 1.700 -1.046 0.052) 1.997 1.648 ( -2.853 3.083 1.912) 4.615 1.724 ( 0.835 0.710 1.250) 1.662 1.760 ( -2.600 0.282 -0.278) 2.630 1.789 ( 2.134 -1.337 -0.494) 2.566 1.819 ( 3.210 -0.066 2.742) 4.223 1.884 ( -2.152 0.681 3.600) 4.249 1.946 ( -0.665 0.490 -0.522) 0.977 1.995 ( 0.824 2.913 3.054) 4.300 2.042 ( 5.082 -1.711 -3.961) 6.667 2.126 ( 1.752 -0.201 0.003) 1.764 2.382 ( 3.738 -0.865 -3.408) 5.132 2.399 ( 3.433 0.290 0.813) 3.539 2.481 ( 2.675 3.741 -7.641) 8.919 2.529 ( 0.046 5.358 -4.513) 7.006 2.639 ( 3.207 3.413 -3.074) 5.602 2.730 ( 1.494 0.289 -2.042) 2.546 2.790 ( -3.893 11.797 2.213) 12.618 2.883 ( -1.265 1.535 1.107) 2.277 3.133 ( -9.173 -1.618 -3.021) 9.792 3.181 ( -6.468 0.371 -2.593) 6.978 3.273 ( -0.302 6.608 -2.977) 7.254 3.311 ( -4.364 -0.069 -5.658) 7.146 3.581 ( 0.152 3.480 1.485) 3.786 3.644 ( -3.058 5.078 -0.963) 6.006 3.656 ( 2.573 5.592 -0.234) 6.160 3.683 ( 1.782 -1.372 0.417) 2.287 3.738 ( 3.030 1.661 -1.348) 3.709 3.803 ( 3.965 -0.599 -3.177) 5.116 3.844 ( 1.926 -3.065 1.725) 4.010 3.915 ( 1.928 -1.206 -1.688) 2.832 4.237 ( 2.141 2.777 1.867) 3.973 4.259 ( 2.990 4.185 0.505) 5.168 4.467 ( -4.223 -2.561 1.491) 5.160 4.519 ( -3.032 -2.513 -1.147) 4.102 4.583 ( 1.025 -11.493 0.366) 11.544 4.602 ( -0.528 -12.808 -0.564) 12.831 4.842 ( 0.238 -7.283 1.315) 7.405 4.869 ( -0.850 -10.606 -0.745) 10.666 5.460 ( 2.340 6.382 3.403) 7.602 5.508 ( 0.726 3.926 -0.600) 4.038 5.621 ( 7.681 3.868 2.106) 8.854 5.743 ( 8.550 3.104 -3.240) 9.656 5.849 ( -3.935 -1.631 0.737) 4.323 5.922 ( 0.450 -1.155 0.156) 1.249 6.196 ( -11.176 8.033 7.413) 15.633 6.347 ( -11.208 2.041 -4.096) 12.107 7.119 ( 2.058 6.009 -2.239) 6.735 7.187 ( -0.203 7.346 -5.807) 9.367 7.605 ( 1.654 -4.707 0.841) 5.059 7.702 ( -0.697 -0.238 2.200) 2.320 7.750 ( 4.163 2.025 -0.475) 4.654 7.820 ( 0.598 -2.670 -7.418) 7.907 8.202 ( -0.164 -5.769 2.561) 6.314 8.245 ( -1.507 -6.804 0.221) 6.972 15.804 ( 8.680 1.968 1.719) 9.064 15.850 ( 10.041 1.189 -0.227) 10.114 16.496 ( -11.089 -3.034 3.009) 11.884 16.664 ( -16.318 -6.988 -4.504) 18.314 17.385 ( 5.585 0.382 0.601) 5.630 17.409 ( 4.368 1.036 -0.258) 4.497 17.723 ( 0.215 -7.506 2.077) 7.791 17.733 ( -0.044 -5.411 1.323) 5.571 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -2.854 6.102 6.234) 9.178 0.939 ( 2.854 6.102 6.234) 9.178 1.039 ( -0.863 5.582 1.365) 5.811 1.039 ( 0.863 5.582 1.365) 5.811 1.165 ( -2.470 -1.041 1.429) 3.038 1.165 ( 2.470 -1.041 1.429) 3.038 1.270 ( -2.828 -1.279 -1.712) 3.545 1.270 ( 2.828 -1.279 -1.713) 3.545 1.589 ( -3.065 2.139 2.046) 4.261 1.589 ( 3.065 2.139 2.046) 4.261 1.665 ( -4.338 -1.373 1.705) 4.859 1.665 ( 4.338 -1.373 1.705) 4.859 1.783 ( -3.691 0.629 0.666) 3.803 1.783 ( 3.691 0.629 0.666) 3.803 1.850 ( -2.473 0.331 -0.492) 2.543 1.850 ( 2.473 0.331 -0.492) 2.543 1.983 ( -2.825 2.619 2.369) 4.522 1.983 ( 2.825 2.619 2.369) 4.522 2.117 ( -2.259 -1.498 -3.539) 4.458 2.117 ( 2.259 -1.498 -3.539) 4.458 2.455 ( -1.560 2.662 -1.097) 3.275 2.455 ( 1.560 2.662 -1.097) 3.275 2.519 ( -3.893 -0.546 -3.819) 5.481 2.519 ( 3.893 -0.546 -3.819) 5.481 2.690 ( -4.520 10.636 3.070) 11.957 2.690 ( 4.520 10.636 3.070) 11.957 2.838 ( -7.330 0.624 -3.489) 8.142 2.838 ( 7.330 0.624 -3.489) 8.142 3.025 ( -5.438 -5.159 -4.888) 8.948 3.025 ( 5.438 -5.159 -4.888) 8.948 3.291 ( -0.324 6.152 -3.501) 7.086 3.291 ( 0.324 6.152 -3.501) 7.086 3.586 ( -1.539 4.181 0.484) 4.481 3.586 ( 1.539 4.181 0.484) 4.481 3.685 ( -0.745 4.773 -1.622) 5.096 3.685 ( 0.745 4.773 -1.622) 5.096 3.805 ( -2.116 -0.831 1.300) 2.619 3.805 ( 2.116 -0.831 1.300) 2.619 3.918 ( -2.117 -3.748 -1.469) 4.548 3.918 ( 2.117 -3.748 -1.469) 4.548 4.293 ( -1.966 4.738 1.808) 5.438 4.293 ( 1.966 4.738 1.808) 5.438 4.434 ( -3.165 -2.105 -0.984) 3.927 4.434 ( 3.165 -2.105 -0.984) 3.927 4.598 ( -0.387 -12.581 -0.052) 12.587 4.598 ( 0.387 -12.581 -0.052) 12.587 4.851 ( -0.726 -9.246 -0.083) 9.275 4.851 ( 0.726 -9.246 -0.083) 9.275 5.508 ( -1.474 6.034 0.681) 6.248 5.508 ( 1.474 6.034 0.681) 6.248 5.761 ( -4.148 -0.002 2.926) 5.076 5.761 ( 4.148 -0.002 2.926) 5.076 5.923 ( -8.943 4.782 0.995) 10.190 5.923 ( 8.943 4.782 0.995) 10.190 6.090 ( -11.184 1.260 -1.302) 11.329 6.090 ( 11.184 1.260 -1.302) 11.329 7.164 ( -1.990 7.046 -3.677) 8.193 7.164 ( 1.990 7.046 -3.677) 8.193 7.657 ( -3.086 -4.809 0.162) 5.717 7.657 ( 3.086 -4.809 0.162) 5.717 7.817 ( -1.736 2.503 -3.230) 4.440 7.817 ( 1.736 2.503 -3.230) 4.440 8.213 ( -1.336 -6.891 1.893) 7.270 8.213 ( 1.336 -6.891 1.893) 7.270 15.981 ( -3.658 4.015 0.295) 5.439 15.981 ( 3.658 4.015 0.295) 5.439 16.378 ( -6.539 -7.542 -0.982) 10.030 16.378 ( 6.539 -7.542 -0.982) 10.030 17.453 ( -0.718 1.748 1.134) 2.204 17.453 ( 0.718 1.748 1.134) 2.204 17.729 ( -0.355 -7.336 0.966) 7.408 17.729 ( 0.355 -7.336 0.966) 7.408 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 3.888 3.867) 5.483 1.105 ( 0.000 -1.033 1.120) 1.523 1.120 ( 0.000 1.313 4.024) 4.232 1.123 ( 0.000 0.887 3.996) 4.094 1.153 ( 0.000 -0.525 2.579) 2.632 1.173 ( 0.000 -1.082 1.095) 1.539 1.277 ( 0.000 2.159 -0.801) 2.303 1.290 ( 0.000 0.724 -2.200) 2.316 1.527 ( 0.000 1.692 0.005) 1.692 1.556 ( 0.000 -1.854 0.736) 1.994 1.693 ( 0.000 -1.045 0.885) 1.370 1.713 ( 0.000 -1.101 2.071) 2.346 1.748 ( 0.000 0.557 3.383) 3.428 1.762 ( 0.000 0.427 2.674) 2.708 1.832 ( 0.000 1.998 -3.204) 3.776 1.881 ( 0.000 -2.786 -3.288) 4.310 1.927 ( 0.000 1.154 0.033) 1.154 1.954 ( 0.000 -1.581 0.319) 1.613 2.062 ( 0.000 3.538 4.200) 5.491 2.105 ( 0.000 -0.646 3.187) 3.252 2.342 ( 0.000 0.050 -3.982) 3.982 2.353 ( 0.000 -0.915 -2.123) 2.312 2.470 ( 0.000 2.437 -9.975) 10.268 2.526 ( 0.000 -2.969 -9.387) 9.845 2.665 ( 0.000 2.478 3.619) 4.386 2.702 ( 0.000 -1.865 2.807) 3.370 3.120 ( 0.000 15.137 4.112) 15.686 3.168 ( 0.000 14.960 -0.909) 14.987 3.275 ( 0.000 3.255 -1.941) 3.790 3.281 ( 0.000 2.224 -2.039) 3.018 3.379 ( 0.000 -2.528 -5.087) 5.680 3.386 ( 0.000 0.784 -4.521) 4.588 3.482 ( 0.000 -4.741 0.015) 4.741 3.487 ( 0.000 -12.468 1.269) 12.532 3.574 ( 0.000 3.449 -0.981) 3.586 3.678 ( 0.000 -5.810 -3.966) 7.034 3.825 ( 0.000 1.589 0.760) 1.761 3.837 ( 0.000 -0.584 0.631) 0.860 3.875 ( 0.000 6.684 -3.053) 7.349 3.889 ( 0.000 3.719 -3.569) 5.155 4.263 ( 0.000 0.949 -0.067) 0.951 4.266 ( 0.000 0.890 -0.561) 1.052 4.344 ( 0.000 -6.908 -1.603) 7.092 4.347 ( 0.000 -7.889 -1.340) 8.002 4.534 ( 0.000 3.063 2.662) 4.058 4.589 ( 0.000 3.687 0.789) 3.770 4.669 ( 0.000 -9.811 1.683) 9.954 4.704 ( 0.000 -7.149 1.044) 7.225 5.516 ( 0.000 1.596 0.923) 1.844 5.528 ( 0.000 0.330 -0.245) 0.411 5.629 ( 0.000 5.687 3.495) 6.675 5.689 ( 0.000 0.392 0.822) 0.910 5.880 ( 0.000 -1.319 -3.606) 3.840 5.882 ( 0.000 -1.820 -2.327) 2.954 6.464 ( 0.000 4.734 7.318) 8.716 6.504 ( 0.000 0.414 3.240) 3.266 7.220 ( 0.000 6.903 -2.308) 7.278 7.303 ( 0.000 1.814 -5.113) 5.426 7.519 ( 0.000 0.160 -6.050) 6.052 7.645 ( 0.000 -9.344 -9.773) 13.521 7.753 ( 0.000 2.647 4.371) 5.110 7.759 ( 0.000 2.194 3.747) 4.342 8.127 ( 0.000 -2.436 0.093) 2.438 8.144 ( 0.000 -4.309 -0.546) 4.344 15.737 ( 0.000 0.965 1.856) 2.092 15.746 ( 0.000 0.128 1.646) 1.651 16.634 ( 0.000 2.216 1.877) 2.904 16.725 ( 0.000 -6.841 -1.978) 7.121 17.305 ( 0.000 1.158 0.161) 1.169 17.331 ( 0.000 -1.283 -0.836) 1.531 17.638 ( 0.000 -1.059 3.823) 3.967 17.662 ( 0.000 -2.929 2.316) 3.734 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.293 4.579 4.792) 6.634 1.086 ( -1.150 1.178 2.055) 2.633 1.119 ( -0.507 0.980 2.784) 2.995 1.135 ( -0.341 1.649 1.920) 2.554 1.148 ( 0.414 -1.117 3.613) 3.805 1.183 ( 0.377 -1.987 0.497) 2.083 1.199 ( -3.538 4.296 0.154) 5.567 1.282 ( -2.353 -2.837 -1.750) 4.080 1.554 ( 2.681 1.469 1.164) 3.271 1.575 ( 2.025 -1.215 1.713) 2.917 1.672 ( -2.217 0.484 2.260) 3.203 1.699 ( -2.628 -1.996 3.608) 4.890 1.754 ( 0.908 0.128 -0.298) 0.964 1.763 ( 2.816 -0.870 -1.443) 3.282 1.863 ( -0.079 2.757 -0.066) 2.759 1.895 ( -2.389 -0.181 0.259) 2.410 1.955 ( 2.893 0.651 -0.516) 3.010 1.985 ( 5.811 -2.464 -1.376) 6.460 2.073 ( 0.550 3.131 1.623) 3.569 2.116 ( 0.097 -1.244 1.108) 1.669 2.376 ( 3.870 0.303 -2.195) 4.460 2.390 ( 3.607 -0.930 -0.552) 3.766 2.529 ( 4.020 2.389 -9.608) 10.686 2.564 ( 0.510 -0.774 -6.938) 7.000 2.665 ( 1.467 0.425 2.602) 3.017 2.695 ( 2.100 -2.455 1.714) 3.657 3.054 ( -7.264 9.058 -1.239) 11.676 3.097 ( -12.730 2.287 -4.324) 13.638 3.128 ( -3.182 13.802 0.412) 14.170 3.180 ( -7.778 4.573 -0.870) 9.065 3.309 ( -0.085 -2.694 -1.113) 2.916 3.365 ( -1.890 -2.127 -0.732) 2.938 3.533 ( 4.953 -3.244 -1.432) 6.091 3.617 ( 5.082 -5.540 -1.537) 7.673 3.706 ( 7.548 2.025 -0.607) 7.838 3.725 ( 3.251 -0.013 -2.590) 4.157 3.763 ( -5.231 2.387 -1.469) 5.935 3.808 ( 0.203 -2.062 -1.762) 2.720 3.867 ( -0.252 4.742 -0.015) 4.748 3.918 ( 0.206 0.971 -2.216) 2.428 4.273 ( 1.967 1.054 0.737) 2.350 4.313 ( 3.311 -0.557 -1.584) 3.712 4.357 ( 0.937 -5.177 -0.811) 5.323 4.370 ( 1.500 -6.878 -1.329) 7.164 4.498 ( -2.661 4.182 2.533) 5.567 4.559 ( -2.906 4.254 -0.043) 5.152 4.658 ( -0.685 -10.354 1.116) 10.437 4.690 ( -1.354 -7.958 0.387) 8.082 5.548 ( 3.317 2.575 0.221) 4.206 5.562 ( 3.251 1.223 -0.750) 3.553 5.707 ( 5.004 4.586 4.276) 8.022 5.778 ( 4.298 -1.513 3.979) 6.050 5.828 ( -0.518 1.270 -4.882) 5.071 5.877 ( 1.928 -2.937 -2.206) 4.148 6.326 ( -12.373 4.736 6.492) 14.754 6.372 ( -11.993 -0.135 2.692) 12.292 7.256 ( 3.234 7.645 -2.926) 8.801 7.331 ( 1.953 4.789 -5.981) 7.907 7.492 ( -1.506 -3.551 -3.722) 5.360 7.590 ( -3.939 -8.642 -6.524) 11.523 7.826 ( 5.833 4.078 2.677) 7.604 7.846 ( 6.032 2.436 0.894) 6.566 8.099 ( -2.524 -3.613 0.923) 4.503 8.118 ( -2.508 -5.222 -0.034) 5.793 15.844 ( 10.279 1.822 1.510) 10.548 15.864 ( 11.073 -0.072 0.711) 11.096 16.467 ( -14.186 0.707 1.148) 14.250 16.533 ( -15.814 -5.705 -1.664) 16.894 17.402 ( 6.846 1.313 0.915) 7.031 17.422 ( 6.792 -0.206 -0.002) 6.795 17.621 ( -1.673 -1.976 3.375) 4.253 17.644 ( -1.829 -3.546 1.999) 4.462 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -1.815 5.013 4.547) 7.007 1.052 ( 1.815 5.013 4.547) 7.007 1.121 ( -1.509 -0.854 0.877) 1.943 1.121 ( 1.509 -0.854 0.877) 1.943 1.149 ( -0.980 3.037 2.546) 4.083 1.149 ( 0.980 3.037 2.546) 4.083 1.227 ( -2.654 -3.358 -0.745) 4.344 1.227 ( 2.654 -3.358 -0.745) 4.344 1.614 ( -2.720 0.951 2.420) 3.763 1.614 ( 2.720 0.951 2.420) 3.763 1.637 ( -3.083 -1.457 2.398) 4.169 1.637 ( 3.083 -1.457 2.398) 4.169 1.801 ( -3.439 1.491 -0.564) 3.790 1.801 ( 3.439 1.491 -0.564) 3.790 1.835 ( -3.402 -1.584 -0.317) 3.766 1.835 ( 3.402 -1.584 -0.317) 3.766 2.040 ( -3.054 2.811 0.589) 4.192 2.040 ( 3.054 2.811 0.589) 4.192 2.086 ( -2.683 -1.863 -1.823) 3.740 2.086 ( 2.683 -1.863 -1.823) 3.740 2.481 ( -3.072 0.972 -0.653) 3.288 2.481 ( 3.072 0.972 -0.653) 3.288 2.501 ( -3.498 -1.050 -1.280) 3.870 2.501 ( 3.498 -1.050 -1.280) 3.870 2.801 ( -8.004 2.870 -2.964) 9.005 2.801 ( 8.004 2.870 -2.964) 9.005 2.874 ( -6.866 -3.882 -5.661) 9.708 2.874 ( 6.866 -3.882 -5.661) 9.708 3.100 ( -0.691 15.124 0.698) 15.156 3.100 ( 0.691 15.124 0.698) 15.156 3.327 ( -1.566 -4.950 0.112) 5.193 3.327 ( 1.566 -4.950 0.112) 5.193 3.643 ( -5.727 2.307 -2.192) 6.552 3.643 ( 5.727 2.307 -2.192) 6.552 3.697 ( -3.391 -2.334 -2.322) 4.726 3.697 ( 3.391 -2.334 -2.322) 4.726 3.832 ( -3.653 2.771 0.029) 4.585 3.832 ( 3.653 2.771 0.029) 4.585 3.882 ( -3.853 -1.043 -1.225) 4.176 3.882 ( 3.853 -1.043 -1.225) 4.176 4.332 ( -3.076 -0.719 0.814) 3.262 4.332 ( 3.076 -0.719 0.814) 3.262 4.375 ( -1.469 -5.126 -1.115) 5.448 4.375 ( 1.469 -5.126 -1.115) 5.448 4.492 ( -2.722 5.700 -0.043) 6.317 4.492 ( 2.722 5.700 -0.043) 6.317 4.660 ( -1.118 -9.952 0.060) 10.015 4.660 ( 1.118 -9.952 0.060) 10.015 5.619 ( -0.871 5.375 -0.548) 5.473 5.619 ( 0.871 5.375 -0.548) 5.473 5.714 ( -1.267 -4.145 0.087) 4.335 5.714 ( 1.267 -4.145 0.087) 4.335 6.029 ( -11.176 4.990 2.994) 12.601 6.029 ( 11.176 4.990 2.994) 12.601 6.093 ( -11.371 -1.401 2.515) 11.729 6.093 ( 11.371 -1.401 2.515) 11.729 7.326 ( -2.797 9.258 -4.932) 10.856 7.326 ( 2.797 9.258 -4.932) 10.856 7.510 ( -3.396 -9.196 -4.122) 10.634 7.510 ( 3.396 -9.196 -4.122) 10.634 7.918 ( -1.137 6.901 0.500) 7.012 7.918 ( 1.137 6.901 0.500) 7.012 8.066 ( -1.099 -7.883 1.586) 8.116 8.066 ( 1.099 -7.883 1.586) 8.116 16.082 ( -4.334 6.326 0.285) 7.673 16.082 ( 4.334 6.326 0.285) 7.673 16.223 ( -5.398 -7.933 -0.140) 9.596 16.223 ( 5.398 -7.933 -0.140) 9.596 17.505 ( -1.375 3.633 1.634) 4.214 17.505 ( 1.375 3.633 1.634) 4.215 17.597 ( -1.414 -5.865 1.787) 6.292 17.597 ( 1.414 -5.865 1.787) 6.292 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 0.000 -4.820) 4.820 0.941 ( 0.000 0.000 4.820) 4.820 1.091 ( 0.000 0.000 -7.170) 7.170 1.091 ( 0.000 0.000 7.170) 7.170 1.156 ( 0.000 0.000 -1.992) 1.992 1.156 ( 0.000 0.000 1.992) 1.992 1.372 ( 0.000 0.000 -10.267) 10.267 1.372 ( 0.000 0.000 10.267) 10.267 1.447 ( 0.000 0.000 -1.072) 1.072 1.447 ( 0.000 0.000 1.072) 1.072 1.457 ( 0.000 0.000 -1.912) 1.912 1.457 ( 0.000 0.000 1.912) 1.912 1.713 ( 0.000 0.000 -3.247) 3.247 1.713 ( 0.000 0.000 3.247) 3.247 1.920 ( 0.000 0.000 -0.779) 0.779 1.920 ( 0.000 0.000 0.779) 0.779 2.033 ( 0.000 0.000 -0.936) 0.936 2.033 ( 0.000 0.000 0.936) 0.936 2.130 ( 0.000 0.000 -2.045) 2.045 2.130 ( 0.000 0.000 2.045) 2.045 2.213 ( 0.000 0.000 -0.815) 0.815 2.213 ( 0.000 0.000 0.815) 0.815 2.321 ( 0.000 0.000 -1.888) 1.888 2.321 ( 0.000 0.000 1.888) 1.888 2.506 ( 0.000 0.000 -4.306) 4.306 2.506 ( 0.000 0.000 4.306) 4.306 2.934 ( 0.000 0.000 -3.728) 3.728 2.934 ( 0.000 0.000 3.728) 3.728 2.977 ( 0.000 0.000 -1.561) 1.561 2.977 ( 0.000 0.000 1.561) 1.561 3.447 ( 0.000 0.000 -2.099) 2.099 3.447 ( 0.000 0.000 2.099) 2.099 3.534 ( 0.000 0.000 -2.913) 2.913 3.534 ( 0.000 0.000 2.913) 2.913 3.535 ( 0.000 0.000 -1.033) 1.033 3.535 ( 0.000 0.000 1.033) 1.033 3.718 ( 0.000 0.000 -2.593) 2.593 3.718 ( 0.000 0.000 2.593) 2.593 3.844 ( 0.000 0.000 -0.835) 0.835 3.844 ( 0.000 0.000 0.835) 0.835 4.196 ( 0.000 0.000 -0.567) 0.567 4.196 ( 0.000 0.000 0.567) 0.567 4.618 ( 0.000 0.000 -0.864) 0.864 4.618 ( 0.000 0.000 0.864) 0.864 4.906 ( 0.000 0.000 -0.526) 0.526 4.906 ( 0.000 0.000 0.526) 0.526 5.091 ( 0.000 0.000 -4.853) 4.853 5.091 ( 0.000 0.000 4.853) 4.853 5.305 ( 0.000 0.000 -3.133) 3.133 5.305 ( 0.000 0.000 3.133) 3.133 5.502 ( 0.000 0.000 -1.413) 1.413 5.502 ( 0.000 0.000 1.413) 1.413 5.959 ( 0.000 0.000 -0.117) 0.117 5.959 ( 0.000 0.000 0.117) 0.117 6.208 ( 0.000 0.000 -8.618) 8.618 6.208 ( 0.000 0.000 8.618) 8.618 6.990 ( 0.000 0.000 -1.564) 1.564 6.990 ( 0.000 0.000 1.564) 1.564 7.644 ( 0.000 0.000 -1.612) 1.612 7.644 ( 0.000 0.000 1.612) 1.612 7.809 ( 0.000 0.000 -5.041) 5.041 7.809 ( 0.000 0.000 5.041) 5.041 8.389 ( 0.000 0.000 -2.107) 2.107 8.389 ( 0.000 0.000 2.107) 2.107 15.709 ( 0.000 0.000 -0.628) 0.628 15.709 ( 0.000 0.000 0.628) 0.628 16.846 ( 0.000 0.000 -9.104) 9.104 16.846 ( 0.000 0.000 9.104) 9.104 17.321 ( 0.000 0.000 -2.077) 2.077 17.321 ( 0.000 0.000 2.077) 2.077 17.880 ( 0.000 0.000 -3.677) 3.677 17.880 ( 0.000 0.000 3.677) 3.677 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -1.789 0.000 -3.207) 3.672 0.913 ( -1.789 0.000 3.207) 3.672 1.000 ( -10.214 0.000 -4.333) 11.095 1.000 ( -10.214 0.000 4.333) 11.095 1.134 ( 2.994 0.000 -4.911) 5.752 1.134 ( 2.994 0.000 4.911) 5.752 1.334 ( -2.035 0.000 -4.535) 4.970 1.334 ( -2.035 0.000 4.535) 4.970 1.434 ( -1.057 0.000 -1.123) 1.542 1.434 ( -1.057 0.000 1.123) 1.542 1.594 ( 8.770 0.000 -4.134) 9.696 1.594 ( 8.770 0.000 4.134) 9.696 1.711 ( -0.156 0.000 -2.193) 2.198 1.711 ( -0.156 0.000 2.193) 2.198 1.937 ( -1.471 0.000 -2.851) 3.208 1.937 ( -1.471 0.000 2.851) 3.208 2.003 ( -0.557 0.000 -3.819) 3.859 2.003 ( -0.557 0.000 3.819) 3.859 2.120 ( -1.701 0.000 -3.495) 3.887 2.120 ( -1.701 0.000 3.495) 3.887 2.217 ( 0.289 0.000 -0.630) 0.693 2.217 ( 0.289 0.000 0.630) 0.693 2.379 ( 7.159 0.000 -1.574) 7.330 2.379 ( 7.159 0.000 1.574) 7.330 2.590 ( 5.399 0.000 -3.786) 6.594 2.590 ( 5.399 0.000 3.786) 6.594 2.923 ( -0.432 0.000 -5.307) 5.325 2.923 ( -0.432 0.000 5.307) 5.325 2.982 ( 0.467 0.000 -1.144) 1.236 2.982 ( 0.467 0.000 1.144) 1.236 3.319 ( -13.445 0.000 -3.953) 14.014 3.319 ( -13.445 0.000 3.953) 14.014 3.452 ( 0.526 0.000 -1.936) 2.007 3.452 ( 0.526 0.000 1.936) 2.007 3.510 ( -2.016 0.000 -2.441) 3.166 3.510 ( -2.016 0.000 2.441) 3.166 3.857 ( 0.969 0.000 -0.664) 1.175 3.857 ( 0.969 0.000 0.664) 1.175 3.907 ( 10.790 0.000 -0.731) 10.814 3.907 ( 10.790 0.000 0.731) 10.814 4.192 ( -0.295 0.000 -0.426) 0.518 4.192 ( -0.295 0.000 0.426) 0.518 4.552 ( -5.411 0.000 -1.487) 5.612 4.552 ( -5.411 0.000 1.487) 5.612 4.937 ( 2.348 0.000 -2.183) 3.206 4.937 ( 2.348 0.000 2.183) 3.206 5.075 ( -1.429 0.000 -4.141) 4.380 5.075 ( -1.429 0.000 4.141) 4.380 5.323 ( 1.456 0.000 -2.326) 2.744 5.323 ( 1.456 0.000 2.326) 2.744 5.579 ( 7.043 0.000 -3.167) 7.722 5.579 ( 7.043 0.000 3.167) 7.722 5.935 ( -1.921 0.000 -0.719) 2.051 5.935 ( -1.921 0.000 0.719) 2.051 6.105 ( -9.009 0.000 -7.734) 11.873 6.105 ( -9.009 0.000 7.734) 11.873 7.002 ( 0.902 0.000 -1.264) 1.553 7.002 ( 0.902 0.000 1.264) 1.553 7.672 ( 2.166 0.000 -1.138) 2.447 7.672 ( 2.166 0.000 1.138) 2.447 7.806 ( -0.253 0.000 -3.604) 3.612 7.806 ( -0.253 0.000 3.604) 3.612 8.384 ( -0.423 0.000 -1.506) 1.564 8.384 ( -0.423 0.000 1.506) 1.564 15.795 ( 7.531 0.000 -1.490) 7.677 15.795 ( 7.531 0.000 1.490) 7.677 16.692 ( -11.984 0.000 -6.102) 13.448 16.692 ( -11.984 0.000 6.102) 13.448 17.385 ( 4.171 0.000 -0.583) 4.211 17.385 ( 4.171 0.000 0.583) 4.211 17.888 ( 0.556 0.000 -2.797) 2.852 17.888 ( 0.556 0.000 2.797) 2.852 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.420 ( -0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.718 ( -0.000 0.000 0.000) 0.000 1.718 ( -0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 -0.000) 0.000 2.018 ( -0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.220 ( -0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.501 ( -0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.943 ( -0.000 0.000 -0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.470 ( -0.000 0.000 -0.000) 0.000 3.470 ( 0.000 0.000 -0.000) 0.000 3.473 ( -0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.869 ( -0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.701 ( -0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.958 ( -0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 8.379 ( 0.000 0.000 0.000) 0.000 8.379 ( 0.000 0.000 0.000) 0.000 15.910 ( 0.000 0.000 0.000) 0.000 15.910 ( 0.000 0.000 0.000) 0.000 16.527 ( 0.000 0.000 0.000) 0.000 16.527 ( 0.000 0.000 0.000) 0.000 17.432 ( 0.000 0.000 0.000) 0.000 17.432 ( 0.000 0.000 0.000) 0.000 17.895 ( -0.000 0.000 0.000) 0.000 17.895 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 2.785 -3.507) 4.478 0.972 ( 0.000 2.785 3.507) 4.478 1.121 ( 0.000 2.218 -5.521) 5.949 1.121 ( 0.000 2.218 5.521) 5.949 1.167 ( 0.000 1.255 -0.870) 1.527 1.167 ( 0.000 1.255 0.870) 1.527 1.347 ( 0.000 -4.316 -1.956) 4.738 1.347 ( 0.000 -4.316 1.956) 4.738 1.403 ( 0.000 2.914 -6.573) 7.190 1.403 ( 0.000 2.914 6.573) 7.190 1.602 ( 0.000 7.641 -0.180) 7.643 1.602 ( 0.000 7.641 0.180) 7.643 1.736 ( 0.000 2.028 -3.121) 3.722 1.736 ( 0.000 2.028 3.121) 3.722 1.919 ( 0.000 -0.175 -0.995) 1.010 1.919 ( 0.000 -0.175 0.995) 1.010 2.001 ( 0.000 -2.668 -0.752) 2.772 2.001 ( 0.000 -2.668 0.752) 2.772 2.076 ( 0.000 -2.051 -0.140) 2.056 2.076 ( 0.000 -2.051 0.140) 2.056 2.288 ( 0.000 1.810 -1.491) 2.345 2.288 ( 0.000 1.810 1.491) 2.345 2.357 ( 0.000 6.234 -1.077) 6.326 2.357 ( 0.000 6.234 1.077) 6.326 2.495 ( 0.000 -0.343 -2.944) 2.964 2.495 ( 0.000 -0.343 2.944) 2.964 2.919 ( 0.000 -1.021 -4.110) 4.235 2.919 ( 0.000 -1.021 4.110) 4.235 3.041 ( 0.000 5.700 -1.919) 6.014 3.041 ( 0.000 5.700 1.919) 6.014 3.443 ( 0.000 -2.107 -1.854) 2.807 3.443 ( 0.000 -2.107 1.854) 2.807 3.526 ( 0.000 0.358 -1.898) 1.931 3.526 ( 0.000 0.358 1.898) 1.931 3.559 ( 0.000 3.373 -1.046) 3.531 3.559 ( 0.000 3.373 1.046) 3.531 3.719 ( 0.000 0.041 -1.727) 1.728 3.719 ( 0.000 0.041 1.727) 1.728 3.858 ( 0.000 0.847 -0.325) 0.908 3.858 ( 0.000 0.847 0.325) 0.908 4.206 ( 0.000 1.009 -0.175) 1.024 4.206 ( 0.000 1.009 0.175) 1.024 4.592 ( 0.000 -2.304 -0.817) 2.444 4.592 ( 0.000 -2.304 0.817) 2.444 4.814 ( 0.000 -9.309 -0.878) 9.351 4.814 ( 0.000 -9.309 0.878) 9.351 5.014 ( 0.000 -6.631 -3.206) 7.366 5.014 ( 0.000 -6.631 3.206) 7.366 5.387 ( 0.000 6.788 -3.147) 7.482 5.387 ( 0.000 6.788 3.147) 7.482 5.502 ( 0.000 0.603 -1.502) 1.619 5.502 ( 0.000 0.603 1.502) 1.619 5.964 ( 0.000 -0.405 -0.779) 0.878 5.964 ( 0.000 -0.405 0.779) 0.878 6.268 ( 0.000 6.154 -6.184) 8.724 6.268 ( 0.000 6.154 6.184) 8.724 7.017 ( 0.000 2.688 -1.639) 3.148 7.017 ( 0.000 2.688 1.639) 3.148 7.659 ( 0.000 1.390 -1.675) 2.177 7.659 ( 0.000 1.390 1.675) 2.177 7.774 ( 0.000 -3.389 -4.761) 5.844 7.774 ( 0.000 -3.389 4.761) 5.844 8.348 ( 0.000 -4.047 -1.927) 4.482 8.348 ( 0.000 -4.047 1.927) 4.482 15.718 ( 0.000 0.825 -0.657) 1.054 15.718 ( 0.000 0.825 0.657) 1.054 16.816 ( 0.000 -2.915 -8.586) 9.068 16.816 ( 0.000 -2.915 8.586) 9.068 17.318 ( 0.000 -0.247 -1.967) 1.982 17.318 ( 0.000 -0.247 1.967) 1.982 17.837 ( 0.000 -4.017 -2.219) 4.589 17.837 ( 0.000 -4.017 2.219) 4.589 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -1.624 3.225 -2.607) 4.454 0.950 ( -1.624 3.225 2.607) 4.454 1.032 ( -8.094 2.968 -2.721) 9.041 1.032 ( -8.094 2.968 2.721) 9.041 1.158 ( 1.808 2.025 -4.566) 5.312 1.158 ( 1.808 2.025 4.566) 5.312 1.295 ( -2.238 -2.366 -3.137) 4.522 1.295 ( -2.238 -2.366 3.137) 4.522 1.501 ( 3.719 3.568 -3.321) 6.131 1.501 ( 3.719 3.568 3.321) 6.131 1.630 ( 3.591 4.000 -2.482) 5.921 1.630 ( 3.591 4.000 2.482) 5.921 1.734 ( -0.119 1.975 -2.499) 3.188 1.734 ( -0.119 1.975 2.499) 3.188 1.934 ( -1.760 -0.606 -2.316) 2.971 1.934 ( -1.760 -0.606 2.316) 2.971 1.974 ( -0.171 -1.764 -3.275) 3.724 1.974 ( -0.171 -1.764 3.275) 3.724 2.087 ( 0.344 -1.753 -3.818) 4.216 2.087 ( 0.344 -1.753 3.818) 4.216 2.311 ( -0.283 7.379 -1.019) 7.455 2.311 ( -0.283 7.379 1.019) 7.455 2.372 ( 5.797 0.019 -1.644) 6.025 2.372 ( 5.797 0.019 1.644) 6.025 2.583 ( 5.883 -0.138 -3.643) 6.921 2.583 ( 5.883 -0.138 3.643) 6.921 2.891 ( -2.026 -2.205 -4.178) 5.140 2.891 ( -2.026 -2.205 4.178) 5.140 3.056 ( 1.123 5.859 -1.432) 6.135 3.056 ( 1.123 5.859 1.432) 6.135 3.260 ( -12.227 -4.147 -3.203) 13.303 3.260 ( -12.227 -4.147 3.203) 13.303 3.515 ( 0.011 5.209 -1.920) 5.551 3.515 ( 0.011 5.209 1.920) 5.551 3.561 ( -1.712 4.674 -1.908) 5.331 3.561 ( -1.712 4.674 1.908) 5.331 3.816 ( 4.333 -3.253 -0.951) 5.501 3.816 ( 4.333 -3.253 0.951) 5.501 3.911 ( 5.620 -0.517 -0.722) 5.689 3.911 ( 5.620 -0.517 0.722) 5.689 4.211 ( 0.663 1.901 -0.108) 2.016 4.211 ( 0.663 1.901 0.108) 2.016 4.533 ( -4.863 -1.717 -1.336) 5.327 4.533 ( -4.863 -1.717 1.336) 5.327 4.834 ( 1.426 -10.115 -1.241) 10.290 4.834 ( 1.426 -10.115 1.241) 10.290 5.004 ( -0.795 -6.215 -2.516) 6.752 5.004 ( -0.795 -6.215 2.516) 6.752 5.394 ( 0.902 5.670 -2.086) 6.109 5.394 ( 0.902 5.670 2.086) 6.109 5.598 ( 8.469 2.468 -3.223) 9.391 5.598 ( 8.469 2.468 3.223) 9.391 5.933 ( -2.746 -0.865 -1.974) 3.491 5.933 ( -2.746 -0.865 1.974) 3.491 6.162 ( -9.200 5.675 -5.621) 12.184 6.162 ( -9.200 5.675 5.621) 12.184 7.029 ( 0.966 2.780 -1.318) 3.224 7.029 ( 0.966 2.780 1.318) 3.224 7.691 ( 2.476 1.669 -1.548) 3.363 7.691 ( 2.476 1.669 1.548) 3.363 7.769 ( -0.494 -3.534 -3.388) 4.920 7.769 ( -0.494 -3.534 3.388) 4.920 8.344 ( -0.371 -4.009 -1.385) 4.257 8.344 ( -0.371 -4.009 1.385) 4.257 15.806 ( 7.834 1.095 -1.452) 8.042 15.806 ( 7.834 1.095 1.452) 8.042 16.657 ( -12.437 -3.398 -5.772) 14.126 16.657 ( -12.437 -3.398 5.772) 14.126 17.387 ( 4.537 0.301 -0.518) 4.577 17.387 ( 4.537 0.301 0.518) 4.577 17.843 ( 0.390 -4.296 -1.758) 4.658 17.843 ( 0.390 -4.296 1.758) 4.658 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 3.585 0.000) 3.585 0.917 ( 0.000 3.585 0.000) 3.585 0.950 ( -0.000 4.878 0.000) 4.878 0.950 ( 0.000 4.878 0.000) 4.878 1.181 ( -0.000 0.944 0.000) 0.944 1.181 ( 0.000 0.944 0.000) 0.944 1.270 ( 0.000 -2.145 0.000) 2.145 1.270 ( 0.000 -2.145 0.000) 2.145 1.528 ( 0.000 7.415 0.000) 7.415 1.528 ( 0.000 7.415 0.000) 7.415 1.699 ( 0.000 -0.945 -0.000) 0.945 1.699 ( -0.000 -0.945 0.000) 0.945 1.734 ( -0.000 1.621 0.000) 1.621 1.734 ( 0.000 1.621 0.000) 1.621 1.877 ( 0.000 0.511 -0.000) 0.511 1.877 ( 0.000 0.511 0.000) 0.511 1.991 ( 0.000 -1.549 -0.000) 1.549 1.991 ( -0.000 -1.549 0.000) 1.549 2.083 ( 0.000 -1.048 0.000) 1.048 2.083 ( 0.000 -1.048 0.000) 1.048 2.305 ( 0.000 7.791 0.000) 7.791 2.305 ( 0.000 7.791 -0.000) 7.791 2.482 ( 0.000 -1.445 0.000) 1.445 2.482 ( -0.000 -1.445 0.000) 1.445 2.641 ( 0.000 1.118 0.000) 1.118 2.641 ( 0.000 1.118 0.000) 1.118 2.880 ( -0.000 -3.953 -0.000) 3.953 2.880 ( 0.000 -3.953 0.000) 3.953 3.071 ( -0.000 -5.539 -0.000) 5.539 3.071 ( 0.000 -5.539 -0.000) 5.539 3.094 ( -0.000 7.834 0.000) 7.834 3.094 ( 0.000 7.834 0.000) 7.834 3.519 ( -0.000 3.929 -0.000) 3.929 3.519 ( 0.000 3.929 -0.000) 3.929 3.533 ( -0.000 5.996 0.000) 5.996 3.533 ( 0.000 5.996 0.000) 5.996 3.852 ( -0.000 -1.606 0.000) 1.606 3.852 ( 0.000 -1.606 0.000) 1.606 3.993 ( -0.000 -4.079 0.000) 4.079 3.993 ( 0.000 -4.079 0.000) 4.079 4.227 ( 0.000 3.455 0.000) 3.455 4.227 ( 0.000 3.455 0.000) 3.455 4.462 ( 0.000 -1.248 0.000) 1.248 4.462 ( 0.000 -1.248 0.000) 1.248 4.852 ( 0.000 -11.058 0.000) 11.058 4.852 ( -0.000 -11.058 0.000) 11.058 4.993 ( 0.000 -5.606 0.000) 5.606 4.993 ( 0.000 -5.606 0.000) 5.606 5.408 ( -0.000 5.371 0.000) 5.371 5.408 ( 0.000 5.371 0.000) 5.371 5.754 ( -0.000 5.573 0.000) 5.573 5.754 ( 0.000 5.573 0.000) 5.573 5.871 ( -0.000 -2.948 -0.000) 2.948 5.871 ( 0.000 -2.948 0.000) 2.948 6.022 ( 0.000 4.797 0.000) 4.797 6.022 ( 0.000 4.797 0.000) 4.797 7.041 ( 0.000 2.871 0.000) 2.871 7.041 ( -0.000 2.871 0.000) 2.871 7.724 ( 0.000 2.542 0.000) 2.542 7.724 ( 0.000 2.542 0.000) 2.542 7.760 ( 0.000 -4.302 0.000) 4.302 7.760 ( 0.000 -4.302 0.000) 4.302 8.339 ( -0.000 -3.973 0.000) 3.973 8.339 ( 0.000 -3.973 0.000) 3.973 15.928 ( 0.000 1.901 0.000) 1.901 15.928 ( 0.000 1.901 0.000) 1.901 16.484 ( -0.000 -4.334 0.000) 4.334 16.484 ( 0.000 -4.334 0.000) 4.334 17.439 ( 0.000 0.742 0.000) 0.742 17.439 ( 0.000 0.742 0.000) 0.742 17.847 ( -0.000 -4.553 0.000) 4.553 17.847 ( 0.000 -4.553 0.000) 4.553 ======================= Grid point 160 (55/60) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 3.445 -2.205) 4.090 1.035 ( 0.000 3.445 2.205) 4.090 1.151 ( 0.000 0.886 -1.414) 1.669 1.151 ( 0.000 0.886 1.414) 1.669 1.206 ( 0.000 2.380 -1.740) 2.948 1.206 ( 0.000 2.380 1.740) 2.948 1.269 ( 0.000 -3.496 -1.859) 3.960 1.269 ( 0.000 -3.496 1.859) 3.960 1.484 ( 0.000 4.595 -5.028) 6.811 1.484 ( 0.000 4.595 5.028) 6.811 1.691 ( 0.000 1.096 -1.267) 1.675 1.691 ( 0.000 1.096 1.267) 1.675 1.771 ( 0.000 1.755 -0.387) 1.797 1.771 ( 0.000 1.755 0.387) 1.797 1.888 ( 0.000 -3.084 -1.487) 3.424 1.888 ( 0.000 -3.084 1.487) 3.424 1.978 ( 0.000 -0.292 -3.117) 3.131 1.978 ( 0.000 -0.292 3.117) 3.131 2.074 ( 0.000 1.710 -4.208) 4.542 2.074 ( 0.000 1.710 4.208) 4.542 2.299 ( 0.000 0.465 -2.227) 2.275 2.299 ( 0.000 0.465 2.227) 2.275 2.418 ( 0.000 -1.263 -5.903) 6.037 2.418 ( 0.000 -1.263 5.903) 6.037 2.612 ( 0.000 10.703 -4.807) 11.733 2.612 ( 0.000 10.703 4.807) 11.733 2.935 ( 0.000 5.056 -3.693) 6.262 2.935 ( 0.000 5.056 3.693) 6.262 3.158 ( 0.000 5.418 -1.364) 5.587 3.158 ( 0.000 5.418 1.364) 5.587 3.378 ( 0.000 -3.477 -0.771) 3.561 3.378 ( 0.000 -3.477 0.771) 3.561 3.529 ( 0.000 -0.038 -0.543) 0.545 3.529 ( 0.000 -0.038 0.543) 0.545 3.686 ( 0.000 8.501 -0.425) 8.512 3.686 ( 0.000 8.501 0.425) 8.512 3.703 ( 0.000 -2.632 -0.985) 2.810 3.703 ( 0.000 -2.632 0.985) 2.810 3.859 ( 0.000 -0.794 -0.258) 0.835 3.859 ( 0.000 -0.794 0.258) 0.835 4.233 ( 0.000 1.679 -0.263) 1.699 4.233 ( 0.000 1.679 0.263) 1.699 4.535 ( 0.000 -6.140 -0.223) 6.144 4.535 ( 0.000 -6.140 0.223) 6.144 4.588 ( 0.000 -9.210 -1.587) 9.345 4.588 ( 0.000 -9.210 1.587) 9.345 4.865 ( 0.000 -8.412 -0.681) 8.440 4.865 ( 0.000 -8.412 0.681) 8.440 5.485 ( 0.000 2.116 -0.667) 2.219 5.485 ( 0.000 2.116 0.667) 2.219 5.570 ( 0.000 6.707 -3.021) 7.356 5.570 ( 0.000 6.707 3.021) 7.356 5.928 ( 0.000 -3.070 -1.489) 3.412 5.928 ( 0.000 -3.070 1.489) 3.412 6.422 ( 0.000 8.441 -2.251) 8.736 6.422 ( 0.000 8.441 2.251) 8.736 7.095 ( 0.000 5.311 -2.072) 5.701 7.095 ( 0.000 5.311 2.072) 5.701 7.640 ( 0.000 -5.937 -5.253) 7.928 7.640 ( 0.000 -5.937 5.253) 7.928 7.736 ( 0.000 2.133 -0.477) 2.186 7.736 ( 0.000 2.133 0.477) 2.186 8.244 ( 0.000 -6.132 -1.358) 6.281 8.244 ( 0.000 -6.132 1.358) 6.281 15.739 ( 0.000 1.240 -0.628) 1.390 15.739 ( 0.000 1.240 0.628) 1.390 16.743 ( 0.000 -4.146 -6.466) 7.680 16.743 ( 0.000 -4.146 6.466) 7.680 17.314 ( 0.000 -0.077 -1.650) 1.652 17.314 ( 0.000 -0.077 1.650) 1.652 17.747 ( 0.000 -4.583 -0.122) 4.585 17.747 ( 0.000 -4.583 0.122) 4.585 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.074 3.865 -1.930) 4.451 1.021 ( -1.074 3.865 1.930) 4.451 1.100 ( -4.354 3.627 -1.245) 5.802 1.100 ( -4.354 3.627 1.245) 5.802 1.193 ( 0.072 1.091 -2.480) 2.711 1.193 ( 0.072 1.091 2.480) 2.711 1.254 ( -1.142 -1.839 -2.913) 3.629 1.254 ( -1.142 -1.839 2.913) 3.629 1.554 ( 5.210 2.452 -3.962) 6.989 1.554 ( 5.210 2.452 3.962) 6.989 1.694 ( -0.045 1.260 -2.418) 2.727 1.694 ( -0.045 1.260 2.418) 2.727 1.760 ( -0.459 0.469 -1.350) 1.501 1.760 ( -0.459 0.469 1.350) 1.501 1.905 ( -0.497 -1.568 -3.154) 3.557 1.905 ( -0.497 -1.568 3.154) 3.557 1.969 ( 0.642 0.103 -3.576) 3.634 1.969 ( 0.642 0.103 3.576) 3.634 2.076 ( -0.289 0.915 -4.221) 4.329 2.076 ( -0.289 0.915 4.221) 4.329 2.361 ( 6.191 0.523 -2.675) 6.764 2.361 ( 6.191 0.523 2.675) 6.764 2.446 ( 1.532 1.837 -4.033) 4.689 2.446 ( 1.532 1.837 4.033) 4.689 2.649 ( 4.244 7.517 -3.571) 9.342 2.649 ( 4.244 7.517 3.571) 9.342 2.882 ( -4.554 3.751 -3.268) 6.744 2.882 ( -4.554 3.751 3.268) 6.744 3.116 ( -8.654 -1.432 -2.254) 9.056 3.116 ( -8.654 -1.432 2.254) 9.056 3.246 ( -1.966 4.154 -0.861) 4.676 3.246 ( -1.966 4.154 0.861) 4.676 3.614 ( 0.129 4.343 -1.692) 4.662 3.614 ( 0.129 4.343 1.692) 4.662 3.674 ( -1.029 5.079 -1.372) 5.361 3.674 ( -1.029 5.079 1.372) 5.361 3.744 ( 5.880 -3.333 -2.211) 7.112 3.744 ( 5.880 -3.333 2.211) 7.112 3.881 ( 1.578 -1.977 -1.751) 3.077 3.881 ( 1.578 -1.977 1.751) 3.077 4.259 ( 2.574 2.593 -0.482) 3.685 4.259 ( 2.574 2.593 0.482) 3.685 4.494 ( -3.983 -2.539 -1.242) 4.883 4.494 ( -3.983 -2.539 1.242) 4.883 4.590 ( 0.368 -12.511 -0.493) 12.526 4.590 ( 0.368 -12.511 0.493) 12.526 4.857 ( -0.629 -8.687 -0.503) 8.724 4.857 ( -0.629 -8.687 0.503) 8.724 5.490 ( 1.175 3.760 -0.883) 4.037 5.490 ( 1.175 3.760 0.883) 4.037 5.681 ( 9.012 5.258 -2.985) 10.852 5.681 ( 9.012 5.258 2.985) 10.852 5.897 ( -2.273 -2.520 -3.007) 4.534 5.897 ( -2.273 -2.520 3.007) 4.534 6.298 ( -10.943 7.249 -2.723) 13.405 6.298 ( -10.943 7.249 2.723) 13.405 7.110 ( 1.225 5.581 -1.623) 5.940 7.110 ( 1.225 5.581 1.623) 5.940 7.641 ( -0.113 -7.323 -3.988) 8.340 7.641 ( -0.113 -7.323 3.988) 8.340 7.768 ( 2.540 4.067 -0.880) 4.875 7.768 ( 2.540 4.067 0.880) 4.875 8.238 ( -0.523 -6.455 -1.033) 6.558 8.238 ( -0.523 -6.455 1.033) 6.558 15.835 ( 8.806 1.766 -1.249) 9.068 15.835 ( 8.806 1.766 1.249) 9.068 16.573 ( -13.620 -4.773 -4.452) 15.103 16.573 ( -13.620 -4.773 4.452) 15.103 17.398 ( 5.673 0.853 -0.711) 5.781 17.398 ( 5.673 0.853 0.711) 5.781 17.742 ( -0.458 -5.376 -0.247) 5.401 17.742 ( -0.457 -5.376 0.247) 5.401 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -0.000 5.313 0.000) 5.313 1.008 ( 0.000 5.313 0.000) 5.313 1.047 ( -0.000 4.606 0.000) 4.606 1.047 ( 0.000 4.606 0.000) 4.606 1.198 ( -0.000 0.484 0.000) 0.484 1.198 ( 0.000 0.484 0.000) 0.484 1.239 ( 0.000 -1.341 -0.000) 1.341 1.239 ( 0.000 -1.341 0.000) 1.341 1.630 ( -0.000 2.771 0.000) 2.771 1.630 ( 0.000 2.771 0.000) 2.771 1.676 ( -0.000 -1.198 0.000) 1.198 1.676 ( 0.000 -1.198 -0.000) 1.198 1.765 ( -0.000 1.069 -0.000) 1.069 1.765 ( 0.000 1.069 0.000) 1.069 1.879 ( 0.000 -0.689 0.000) 0.689 1.879 ( 0.000 -0.689 0.000) 0.689 1.996 ( -0.000 1.998 -0.000) 1.998 1.996 ( 0.000 1.998 0.000) 1.998 2.061 ( 0.000 -0.956 0.000) 0.956 2.061 ( 0.000 -0.956 0.000) 0.956 2.458 ( 0.000 5.046 0.000) 5.046 2.458 ( 0.000 5.046 0.000) 5.046 2.463 ( -0.000 -0.195 -0.000) 0.195 2.463 ( 0.000 -0.195 0.000) 0.195 2.738 ( -0.000 10.212 -0.000) 10.212 2.738 ( 0.000 10.212 0.000) 10.212 2.809 ( -0.000 -2.919 0.000) 2.919 2.809 ( 0.000 -2.919 0.000) 2.919 2.960 ( 0.000 -4.152 0.000) 4.152 2.960 ( -0.000 -4.152 0.000) 4.152 3.252 ( 0.000 7.432 0.000) 7.432 3.252 ( 0.000 7.432 0.000) 7.432 3.597 ( 0.000 3.492 -0.000) 3.492 3.597 ( -0.000 3.492 -0.000) 3.492 3.664 ( 0.000 5.537 0.000) 5.537 3.664 ( 0.000 5.537 0.000) 5.537 3.819 ( -0.000 -1.222 0.000) 1.222 3.819 ( 0.000 -1.222 0.000) 1.222 3.900 ( -0.000 -4.506 -0.000) 4.506 3.900 ( 0.000 -4.506 0.000) 4.506 4.311 ( 0.000 4.848 0.000) 4.848 4.311 ( 0.000 4.848 0.000) 4.848 4.424 ( -0.000 -2.796 0.000) 2.796 4.424 ( 0.000 -2.796 0.000) 2.796 4.596 ( 0.000 -13.266 0.000) 13.266 4.596 ( -0.000 -13.266 0.000) 13.266 4.849 ( 0.000 -8.973 0.000) 8.973 4.849 ( 0.000 -8.973 0.000) 8.973 5.511 ( -0.000 4.978 0.000) 4.978 5.511 ( 0.000 4.978 0.000) 4.978 5.800 ( -0.000 -4.319 -0.000) 4.319 5.800 ( 0.000 -4.319 0.000) 4.319 5.908 ( -0.000 9.281 0.000) 9.281 5.908 ( 0.000 9.281 0.000) 9.281 6.109 ( -0.000 3.446 0.000) 3.446 6.109 ( 0.000 3.446 0.000) 3.446 7.126 ( 0.000 5.855 0.000) 5.855 7.126 ( 0.000 5.855 0.000) 5.855 7.638 ( 0.000 -8.054 -0.000) 8.054 7.638 ( 0.000 -8.054 0.000) 8.054 7.800 ( -0.000 5.327 0.000) 5.327 7.800 ( 0.000 5.327 0.000) 5.327 8.231 ( -0.000 -6.850 0.000) 6.850 8.231 ( 0.000 -6.850 0.000) 6.850 15.985 ( 0.000 4.034 0.000) 4.034 15.985 ( -0.000 4.034 0.000) 4.034 16.369 ( -0.000 -7.114 0.000) 7.114 16.369 ( 0.000 -7.114 0.000) 7.114 17.465 ( 0.000 2.026 0.000) 2.026 17.465 ( 0.000 2.026 0.000) 2.026 17.735 ( -0.000 -6.439 0.000) 6.439 17.735 ( 0.000 -6.439 0.000) 6.439 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 2.300 -1.311) 2.648 1.095 ( 0.000 2.300 1.311) 2.648 1.154 ( 0.000 -0.663 -0.205) 0.694 1.154 ( 0.000 -0.663 0.205) 0.694 1.218 ( 0.000 -1.142 -0.117) 1.148 1.218 ( 0.000 -1.142 0.117) 1.148 1.247 ( 0.000 1.228 -0.066) 1.230 1.247 ( 0.000 1.228 0.066) 1.230 1.545 ( 0.000 1.043 -1.390) 1.738 1.545 ( 0.000 1.043 1.390) 1.738 1.708 ( 0.000 2.308 -0.928) 2.488 1.708 ( 0.000 2.308 0.928) 2.488 1.801 ( 0.000 0.138 -1.041) 1.051 1.801 ( 0.000 0.138 1.041) 1.051 1.816 ( 0.000 -3.127 -2.906) 4.268 1.816 ( 0.000 -3.127 2.906) 4.268 1.971 ( 0.000 -0.195 -1.594) 1.606 1.971 ( 0.000 -0.195 1.594) 1.606 2.105 ( 0.000 0.925 -2.074) 2.270 2.105 ( 0.000 0.925 2.074) 2.270 2.312 ( 0.000 0.680 -2.163) 2.267 2.312 ( 0.000 0.680 2.163) 2.267 2.387 ( 0.000 -1.204 -3.436) 3.641 2.387 ( 0.000 -1.204 3.436) 3.641 2.723 ( 0.000 1.409 -1.330) 1.937 2.723 ( 0.000 1.409 1.330) 1.937 3.188 ( 0.000 17.801 -0.659) 17.814 3.188 ( 0.000 17.801 0.659) 17.814 3.231 ( 0.000 1.999 -1.117) 2.290 3.231 ( 0.000 1.999 1.117) 2.290 3.329 ( 0.000 -1.247 -0.453) 1.327 3.329 ( 0.000 -1.247 0.453) 1.327 3.487 ( 0.000 -8.098 -0.632) 8.123 3.487 ( 0.000 -8.098 0.632) 8.123 3.604 ( 0.000 -4.306 -3.245) 5.392 3.604 ( 0.000 -4.306 3.245) 5.392 3.838 ( 0.000 3.306 -0.559) 3.353 3.838 ( 0.000 3.306 0.559) 3.353 3.849 ( 0.000 2.163 -0.511) 2.222 3.849 ( 0.000 2.163 0.511) 2.222 4.259 ( 0.000 0.704 -0.046) 0.705 4.259 ( 0.000 0.704 0.046) 0.705 4.329 ( 0.000 -7.842 -0.209) 7.845 4.329 ( 0.000 -7.842 0.209) 7.845 4.577 ( 0.000 3.615 -1.607) 3.956 4.577 ( 0.000 3.615 1.607) 3.956 4.699 ( 0.000 -8.076 -1.165) 8.160 4.699 ( 0.000 -8.076 1.165) 8.160 5.509 ( 0.000 0.622 -0.244) 0.668 5.509 ( 0.000 0.622 0.244) 0.668 5.695 ( 0.000 4.963 -1.352) 5.144 5.695 ( 0.000 4.963 1.352) 5.144 5.857 ( 0.000 -3.560 -0.547) 3.602 5.857 ( 0.000 -3.560 0.547) 3.602 6.552 ( 0.000 3.881 -0.376) 3.899 6.552 ( 0.000 3.881 0.376) 3.899 7.216 ( 0.000 6.161 -2.390) 6.608 7.216 ( 0.000 6.161 2.390) 6.608 7.493 ( 0.000 -7.148 -3.853) 8.121 7.493 ( 0.000 -7.148 3.853) 8.121 7.796 ( 0.000 2.618 -0.087) 2.619 7.796 ( 0.000 2.618 0.087) 2.619 8.137 ( 0.000 -3.802 -0.470) 3.831 8.137 ( 0.000 -3.802 0.470) 3.831 15.759 ( 0.000 0.653 -0.291) 0.715 15.759 ( 0.000 0.653 0.291) 0.715 16.677 ( 0.000 -2.034 -2.437) 3.175 16.677 ( 0.000 -2.034 2.437) 3.175 17.315 ( 0.000 0.045 -0.736) 0.737 17.315 ( 0.000 0.045 0.736) 0.737 17.680 ( 0.000 -1.912 -0.519) 1.981 17.680 ( 0.000 -1.912 0.519) 1.981 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.019 2.845 -1.169) 3.076 1.091 ( 0.019 2.845 1.169) 3.076 1.153 ( -0.780 1.044 -1.390) 1.905 1.153 ( -0.780 1.044 1.390) 1.905 1.188 ( -1.385 -0.819 -1.035) 1.913 1.188 ( -1.385 -0.819 1.035) 1.913 1.235 ( -1.297 -0.170 -2.828) 3.116 1.235 ( -1.297 -0.170 2.828) 3.116 1.587 ( 3.417 0.517 -0.998) 3.597 1.587 ( 3.417 0.517 0.998) 3.597 1.708 ( -1.154 1.423 -1.836) 2.594 1.708 ( -1.154 1.423 1.836) 2.594 1.755 ( -0.020 -1.227 -0.218) 1.246 1.755 ( -0.020 -1.227 0.218) 1.246 1.882 ( 0.955 -0.718 -1.886) 2.232 1.882 ( 0.955 -0.718 1.886) 2.232 1.963 ( 1.374 -0.291 -1.287) 1.905 1.963 ( 1.374 -0.291 1.287) 1.905 2.101 ( -1.265 0.903 -1.578) 2.214 2.101 ( -1.265 0.903 1.578) 2.214 2.380 ( 6.302 1.216 -3.186) 7.165 2.380 ( 6.302 1.216 3.186) 7.165 2.434 ( 3.931 -1.463 -4.055) 5.834 2.434 ( 3.931 -1.463 4.055) 5.834 2.718 ( 0.075 0.389 -1.145) 1.211 2.718 ( 0.075 0.389 1.145) 1.211 3.036 ( -12.478 1.857 -1.037) 12.658 3.036 ( -12.478 1.857 1.037) 12.658 3.162 ( -4.590 12.858 -1.447) 13.729 3.162 ( -4.590 12.858 1.447) 13.729 3.321 ( 0.975 1.506 -2.326) 2.938 3.321 ( 0.975 1.506 2.326) 2.938 3.564 ( 3.082 -9.609 -3.228) 10.595 3.564 ( 3.082 -9.609 3.228) 10.595 3.698 ( 6.620 2.614 -0.270) 7.122 3.698 ( 6.620 2.614 0.270) 7.122 3.765 ( -3.219 -0.213 -1.625) 3.612 3.765 ( -3.219 -0.213 1.625) 3.612 3.885 ( 0.715 2.273 -1.308) 2.719 3.885 ( 0.715 2.273 1.308) 2.719 4.287 ( 2.680 0.110 -0.934) 2.841 4.287 ( 2.680 0.110 0.934) 2.841 4.352 ( 1.618 -6.426 -0.381) 6.637 4.352 ( 1.618 -6.426 0.381) 6.637 4.540 ( -3.276 4.349 -1.685) 5.700 4.540 ( -3.276 4.349 1.685) 5.700 4.680 ( -1.542 -8.877 -1.035) 9.069 4.680 ( -1.542 -8.877 1.035) 9.069 5.542 ( 3.299 1.512 -0.379) 3.649 5.542 ( 3.299 1.512 0.379) 3.649 5.765 ( 0.579 2.792 -2.037) 3.504 5.765 ( 0.579 2.792 2.037) 3.504 5.849 ( 5.370 -1.944 -2.324) 6.165 5.849 ( 5.370 -1.944 2.324) 6.165 6.408 ( -12.818 3.294 -0.834) 13.261 6.408 ( -12.818 3.294 0.834) 13.261 7.242 ( 2.088 7.113 -1.998) 7.678 7.242 ( 2.088 7.113 1.998) 7.678 7.477 ( -1.331 -8.172 -2.937) 8.785 7.477 ( -1.331 -8.172 2.937) 8.785 7.858 ( 4.948 4.097 -0.325) 6.432 7.858 ( 4.948 4.097 0.325) 6.432 8.116 ( -1.986 -4.941 -0.478) 5.347 8.116 ( -1.986 -4.941 0.478) 5.347 15.866 ( 10.109 1.013 -0.564) 10.175 15.866 ( 10.109 1.013 0.564) 10.175 16.496 ( -14.980 -2.389 -1.753) 15.270 16.496 ( -14.980 -2.389 1.753) 15.270 17.416 ( 7.442 0.722 -0.534) 7.496 17.416 ( 7.442 0.722 0.534) 7.496 17.659 ( -2.140 -2.589 -0.513) 3.398 17.659 ( -2.140 -2.589 0.513) 3.398 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -0.000 3.912 0.000) 3.912 1.104 ( 0.000 3.912 0.000) 3.912 1.119 ( -0.000 2.376 0.000) 2.376 1.119 ( 0.000 2.376 0.000) 2.376 1.195 ( -0.000 -0.548 -0.000) 0.548 1.195 ( 0.000 -0.548 0.000) 0.548 1.208 ( 0.000 -1.855 -0.000) 1.855 1.208 ( -0.000 -1.855 0.000) 1.855 1.653 ( -0.000 0.184 0.000) 0.184 1.653 ( 0.000 0.184 0.000) 0.184 1.658 ( -0.000 -0.596 -0.000) 0.596 1.658 ( 0.000 -0.596 -0.000) 0.596 1.794 ( -0.000 2.281 0.000) 2.281 1.794 ( 0.000 2.281 0.000) 2.281 1.845 ( 0.000 -2.568 0.000) 2.568 1.845 ( 0.000 -2.568 0.000) 2.568 2.035 ( -0.000 1.420 -0.000) 1.420 2.035 ( 0.000 1.420 0.000) 1.420 2.050 ( -0.000 -0.392 0.000) 0.392 2.050 ( 0.000 -0.392 0.000) 0.392 2.474 ( 0.000 1.045 0.000) 1.045 2.474 ( -0.000 1.045 0.000) 1.045 2.491 ( 0.000 -0.305 0.000) 0.305 2.491 ( 0.000 -0.305 0.000) 0.305 2.778 ( -0.000 -0.051 0.000) 0.051 2.778 ( 0.000 -0.051 0.000) 0.051 2.809 ( -0.000 -2.705 0.000) 2.705 2.809 ( 0.000 -2.705 0.000) 2.705 3.113 ( 0.000 16.485 0.000) 16.485 3.113 ( 0.000 16.485 0.000) 16.485 3.327 ( -0.000 -2.275 0.000) 2.275 3.327 ( 0.000 -2.275 0.000) 2.275 3.631 ( -0.000 0.012 -0.000) 0.012 3.631 ( 0.000 0.012 -0.000) 0.012 3.659 ( -0.000 -4.061 0.000) 4.061 3.659 ( 0.000 -4.061 0.000) 4.061 3.830 ( -0.000 2.527 0.000) 2.527 3.830 ( 0.000 2.527 0.000) 2.527 3.871 ( -0.000 -0.236 0.000) 0.236 3.871 ( 0.000 -0.236 0.000) 0.236 4.342 ( -0.000 -2.503 0.000) 2.503 4.342 ( 0.000 -2.503 0.000) 2.503 4.359 ( -0.000 -3.310 -0.000) 3.310 4.359 ( 0.000 -3.310 -0.000) 3.310 4.491 ( -0.000 5.587 0.000) 5.587 4.491 ( 0.000 5.587 0.000) 5.587 4.659 ( 0.000 -9.956 0.000) 9.956 4.659 ( 0.000 -9.956 0.000) 9.956 5.607 ( -0.000 5.023 0.000) 5.023 5.607 ( 0.000 5.023 0.000) 5.023 5.707 ( -0.000 -5.070 -0.000) 5.070 5.707 ( 0.000 -5.070 0.000) 5.070 6.069 ( -0.000 6.302 0.000) 6.302 6.069 ( 0.000 6.302 0.000) 6.302 6.138 ( -0.000 -0.804 0.000) 0.804 6.138 ( 0.000 -0.804 0.000) 0.804 7.270 ( 0.000 8.844 0.000) 8.844 7.270 ( 0.000 8.844 0.000) 8.844 7.458 ( 0.000 -9.950 -0.000) 9.950 7.458 ( 0.000 -9.950 0.000) 9.950 7.927 ( -0.000 7.512 0.000) 7.512 7.927 ( 0.000 7.512 0.000) 7.512 8.082 ( -0.000 -8.091 0.000) 8.091 8.082 ( 0.000 -8.091 0.000) 8.091 16.085 ( -0.000 6.192 0.000) 6.192 16.085 ( 0.000 6.192 0.000) 6.192 16.222 ( -0.000 -7.573 0.000) 7.573 16.222 ( 0.000 -7.573 0.000) 7.573 17.521 ( -0.000 3.813 0.000) 3.813 17.521 ( 0.000 3.813 0.000) 3.813 17.614 ( -0.000 -5.667 0.000) 5.667 17.614 ( 0.000 -5.667 0.000) 5.667 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16128 10.0 45.633 50.082 47.195 0.000 0.000 0.000 3/16128 20.0 10.108 10.596 9.986 0.000 0.000 0.000 3/16128 30.0 5.253 5.449 5.124 0.000 0.000 0.000 3/16128 40.0 3.522 3.703 3.457 0.000 0.000 0.000 3/16128 50.0 2.638 2.830 2.613 0.000 0.000 0.000 3/16128 60.0 2.104 2.299 2.101 0.000 0.000 0.000 3/16128 70.0 1.750 1.939 1.757 0.000 0.000 0.000 3/16128 80.0 1.500 1.680 1.511 0.000 0.000 0.000 3/16128 90.0 1.315 1.483 1.327 0.000 0.000 0.000 3/16128 100.0 1.174 1.330 1.184 0.000 0.000 0.000 3/16128 110.0 1.063 1.206 1.070 0.000 0.000 0.000 3/16128 120.0 0.973 1.105 0.977 0.000 0.000 0.000 3/16128 130.0 0.901 1.021 0.900 0.000 0.000 0.000 3/16128 140.0 0.840 0.950 0.834 0.000 0.000 0.000 3/16128 150.0 0.789 0.889 0.778 0.000 0.000 0.000 3/16128 160.0 0.745 0.836 0.730 0.000 0.000 0.000 3/16128 170.0 0.707 0.789 0.687 0.000 0.000 0.000 3/16128 180.0 0.673 0.748 0.650 0.000 0.000 0.000 3/16128 190.0 0.643 0.711 0.616 0.000 0.000 0.000 3/16128 200.0 0.616 0.678 0.586 0.000 0.000 0.000 3/16128 210.0 0.592 0.649 0.559 0.000 0.000 0.000 3/16128 220.0 0.570 0.621 0.535 0.000 0.000 0.000 3/16128 230.0 0.550 0.597 0.513 0.000 0.000 0.000 3/16128 240.0 0.531 0.574 0.492 0.000 0.000 0.000 3/16128 250.0 0.513 0.553 0.473 0.000 0.000 0.000 3/16128 260.0 0.497 0.533 0.456 0.000 0.000 0.000 3/16128 270.0 0.482 0.515 0.440 0.000 0.000 0.000 3/16128 280.0 0.468 0.498 0.424 0.000 0.000 0.000 3/16128 290.0 0.455 0.483 0.410 0.000 0.000 0.000 3/16128 300.0 0.442 0.468 0.397 0.000 0.000 0.000 3/16128 310.0 0.430 0.454 0.385 0.000 0.000 0.000 3/16128 320.0 0.419 0.441 0.374 0.000 0.000 0.000 3/16128 330.0 0.408 0.428 0.363 0.000 0.000 0.000 3/16128 340.0 0.398 0.417 0.352 0.000 0.000 0.000 3/16128 350.0 0.388 0.406 0.343 0.000 0.000 0.000 3/16128 360.0 0.379 0.395 0.334 0.000 0.000 0.000 3/16128 370.0 0.370 0.385 0.325 0.000 0.000 0.000 3/16128 380.0 0.362 0.376 0.317 0.000 0.000 0.000 3/16128 390.0 0.353 0.367 0.309 0.000 0.000 0.000 3/16128 400.0 0.346 0.358 0.301 0.000 0.000 0.000 3/16128 410.0 0.338 0.350 0.294 0.000 0.000 0.000 3/16128 420.0 0.331 0.342 0.288 0.000 0.000 0.000 3/16128 430.0 0.324 0.334 0.281 0.000 0.000 0.000 3/16128 440.0 0.318 0.327 0.275 0.000 0.000 0.000 3/16128 450.0 0.312 0.320 0.269 0.000 0.000 0.000 3/16128 460.0 0.306 0.314 0.263 0.000 0.000 0.000 3/16128 470.0 0.300 0.307 0.258 0.000 0.000 0.000 3/16128 480.0 0.294 0.301 0.253 0.000 0.000 0.000 3/16128 490.0 0.289 0.296 0.248 0.000 0.000 0.000 3/16128 500.0 0.283 0.290 0.243 0.000 0.000 0.000 3/16128 510.0 0.278 0.284 0.238 0.000 0.000 0.000 3/16128 520.0 0.273 0.279 0.234 0.000 0.000 0.000 3/16128 530.0 0.269 0.274 0.229 0.000 0.000 0.000 3/16128 540.0 0.264 0.269 0.225 0.000 0.000 0.000 3/16128 550.0 0.260 0.265 0.221 0.000 0.000 0.000 3/16128 560.0 0.255 0.260 0.217 0.000 0.000 0.000 3/16128 570.0 0.251 0.256 0.214 0.000 0.000 0.000 3/16128 580.0 0.247 0.251 0.210 0.000 0.000 0.000 3/16128 590.0 0.243 0.247 0.207 0.000 0.000 0.000 3/16128 600.0 0.240 0.243 0.203 0.000 0.000 0.000 3/16128 610.0 0.236 0.240 0.200 0.000 0.000 0.000 3/16128 620.0 0.232 0.236 0.197 0.000 0.000 0.000 3/16128 630.0 0.229 0.232 0.194 0.000 0.000 0.000 3/16128 640.0 0.226 0.229 0.191 0.000 0.000 0.000 3/16128 650.0 0.222 0.225 0.188 0.000 0.000 0.000 3/16128 660.0 0.219 0.222 0.185 0.000 0.000 0.000 3/16128 670.0 0.216 0.219 0.182 0.000 0.000 0.000 3/16128 680.0 0.213 0.216 0.180 0.000 0.000 0.000 3/16128 690.0 0.210 0.213 0.177 0.000 0.000 0.000 3/16128 700.0 0.207 0.210 0.175 0.000 0.000 0.000 3/16128 710.0 0.205 0.207 0.172 0.000 0.000 0.000 3/16128 720.0 0.202 0.204 0.170 0.000 0.000 0.000 3/16128 730.0 0.199 0.201 0.168 0.000 0.000 0.000 3/16128 740.0 0.197 0.199 0.165 0.000 0.000 0.000 3/16128 750.0 0.194 0.196 0.163 0.000 0.000 0.000 3/16128 760.0 0.192 0.193 0.161 0.000 0.000 0.000 3/16128 770.0 0.189 0.191 0.159 0.000 0.000 0.000 3/16128 780.0 0.187 0.189 0.157 0.000 0.000 0.000 3/16128 790.0 0.185 0.186 0.155 0.000 0.000 0.000 3/16128 800.0 0.183 0.184 0.153 0.000 0.000 0.000 3/16128 810.0 0.180 0.182 0.151 0.000 0.000 0.000 3/16128 820.0 0.178 0.180 0.149 0.000 0.000 0.000 3/16128 830.0 0.176 0.178 0.148 0.000 0.000 0.000 3/16128 840.0 0.174 0.175 0.146 0.000 0.000 0.000 3/16128 850.0 0.172 0.173 0.144 0.000 0.000 0.000 3/16128 860.0 0.170 0.171 0.143 0.000 0.000 0.000 3/16128 870.0 0.169 0.170 0.141 0.000 0.000 0.000 3/16128 880.0 0.167 0.168 0.139 0.000 0.000 0.000 3/16128 890.0 0.165 0.166 0.138 0.000 0.000 0.000 3/16128 900.0 0.163 0.164 0.136 0.000 0.000 0.000 3/16128 910.0 0.161 0.162 0.135 0.000 0.000 0.000 3/16128 920.0 0.160 0.160 0.133 0.000 0.000 0.000 3/16128 930.0 0.158 0.159 0.132 0.000 0.000 0.000 3/16128 940.0 0.156 0.157 0.131 0.000 0.000 0.000 3/16128 950.0 0.155 0.155 0.129 0.000 0.000 0.000 3/16128 960.0 0.153 0.154 0.128 0.000 0.000 0.000 3/16128 970.0 0.152 0.152 0.127 0.000 0.000 0.000 3/16128 980.0 0.150 0.151 0.125 0.000 0.000 0.000 3/16128 990.0 0.149 0.149 0.124 0.000 0.000 0.000 3/16128 1000.0 0.147 0.148 0.123 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m478.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:51:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|