----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:23:04]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): *1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 *2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 *3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 *4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 *7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 *10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 *17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 *18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 *19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 *24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 *33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 *34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): *1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 > 1 *2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 > 2 *3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 *4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 > 4 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 > 5 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 > 6 *7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 > 7 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 8 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 > 9 *10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 10 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 > 11 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 > 12 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 > 13 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 14 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 > 15 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 > 16 *17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 > 17 *18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 > 18 *19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 > 19 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 > 20 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 > 21 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 > 22 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 > 23 *24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 > 24 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 > 25 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 > 26 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 > 27 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 > 28 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 > 29 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 > 30 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 > 31 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 > 32 *33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 > 33 *34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 > 34 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 > 35 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 > 36 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 > 37 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 > 38 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 > 39 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): *1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 > 1 *2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 > 2 *3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 *4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 > 4 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 > 5 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 > 6 *7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 > 7 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 8 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 > 9 *10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 10 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 > 11 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 > 12 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 > 13 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 14 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 > 15 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 > 16 *17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 > 17 *18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 > 18 *19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 > 19 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 > 20 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 > 21 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 > 22 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 > 23 *24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 > 24 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 > 25 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 > 26 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 > 27 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 > 28 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 > 29 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 > 30 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 > 31 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 > 32 *33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 > 33 *34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 > 34 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 > 35 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 > 36 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 > 37 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 > 38 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 > 39 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9899128 -0.0000000 0.0000000 -0.0000000 6.9899128 0.0000000 0.0000000 0.0000000 6.4198840 -------------------------- Born effective charges -------------------------- 1 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 2 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 3 Sn 4.2332182 0.1667820 -0.4116812 0.1667820 4.0406349 -0.2376843 -1.6187873 -0.9346073 3.2242108 4 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 5 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 6 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 7 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 8 Sn 4.2332182 -0.1667820 0.4116812 -0.1667820 4.0406349 -0.2376843 1.6187873 -0.9346073 3.2242108 9 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 10 Sn 3.6721963 0.0000000 0.0000000 0.0000000 3.6721963 0.0000000 -0.0000000 0.0000000 3.6430269 11 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 12 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 13 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 14 Sn 3.9443433 -0.0000000 -0.0000000 -0.0000000 4.3295098 0.4753685 -0.0000000 1.8692146 3.2242108 15 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 16 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 17 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 18 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 19 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 20 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 21 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 22 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 23 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 24 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 25 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 26 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 27 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 28 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 29 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 30 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 31 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 32 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 33 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 34 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 35 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 36 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 37 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 38 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 39 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 40 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 7140/7140 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 707 Number of blocks in projector: 602 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 241 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 158 Use standard eigh solver. Tree of FC basis block matrices: - (707, 668), data: False |-- (158, 146), data: True |-- (241, 231), data: True |-- (308, 291), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.221 Solver_block: 200 / 400 - Time: 0.231 Solver_block: 300 / 400 - Time: 0.230 Solver_block: 400 / 400 - Time: 0.231 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.925 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 120/120 Permutation basis: 7140/7140 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 707 Number of blocks in projector: 602 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 241 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 158 Use standard eigh solver. Tree of FC basis block matrices: - (707, 668), data: False |-- (158, 146), data: True |-- (241, 231), data: True |-- (308, 291), 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 2026-01-09 03:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:23:12]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): 1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): 1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 > 1 2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 > 2 3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 > 4 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 > 5 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 > 6 7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 > 7 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 8 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 > 9 10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 10 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 > 11 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 > 12 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 > 13 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 14 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 > 15 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 > 16 17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 > 17 18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 > 18 19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 > 19 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 > 20 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 > 21 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 > 22 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 > 23 24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 > 24 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 > 25 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 > 26 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 > 27 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 > 28 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 > 29 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 > 30 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 > 31 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 > 32 33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 > 33 34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 > 34 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 > 35 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 > 36 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 > 37 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 > 38 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 > 39 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9899128 -0.0000000 0.0000000 -0.0000000 6.9899128 0.0000000 0.0000000 0.0000000 6.4198840 -------------------------- Born effective charges -------------------------- 1 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 2 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 3 Sn 4.2332182 0.1667820 -0.4116812 0.1667820 4.0406349 -0.2376843 -1.6187873 -0.9346073 3.2242108 4 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 5 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 6 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 7 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 8 Sn 4.2332182 -0.1667820 0.4116812 -0.1667820 4.0406349 -0.2376843 1.6187873 -0.9346073 3.2242108 9 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 10 Sn 3.6721963 0.0000000 0.0000000 0.0000000 3.6721963 0.0000000 -0.0000000 0.0000000 3.6430269 11 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 12 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 13 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 14 Sn 3.9443433 -0.0000000 -0.0000000 -0.0000000 4.3295098 0.4753685 -0.0000000 1.8692146 3.2242108 15 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 16 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 17 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 18 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 19 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 20 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 21 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 22 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 23 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 24 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 25 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 26 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 27 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 28 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 29 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 30 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 31 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 32 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 33 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 34 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 35 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 36 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 37 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 38 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 39 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 40 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 24, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-09 03:23:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:23:19]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): 1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.387401380325720 0.000000000000000 0.000000000000000 b -3.193700690162860 5.531651859529862 0.000000000000000 c 0.000000000000000 0.000000000000000 15.643759030000000 Atomic positions (fractional): 1 Sn 0.66666666666667 0.33333333333333 0.04468146065892 118.710 > 1 2 Sn 0.66666666666667 0.33333333333333 0.66833116415405 118.710 > 2 3 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 4 Sn 0.83197867142729 0.16802132857271 0.83453304916802 118.710 > 4 5 Sn 0.16802132857271 0.33604265714542 0.16546695083198 118.710 > 5 6 Sn 0.66395734285458 0.83197867142729 0.16546695083198 118.710 > 6 7 Sn 0.00000000000000 0.00000000000000 0.37175066861625 118.710 > 7 8 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 8 9 Sn 0.00000000000000 0.00000000000000 0.62824933138375 118.710 > 9 10 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 10 11 Sn 0.33604265714542 0.16802132857271 0.83453304916802 118.710 > 11 12 Sn 0.83197867142729 0.66395734285458 0.83453304916802 118.710 > 12 13 Sn 0.16802132857271 0.83197867142729 0.16546695083198 118.710 > 13 14 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 14 15 Sn 0.33333333333333 0.66666666666667 0.33166883584596 118.710 > 15 16 Sn 0.33333333333333 0.66666666666667 0.95531853934108 118.710 > 16 17 N 0.66666666666667 0.33333333333333 0.91124333247240 14.007 > 17 18 N 0.82164483777957 0.17835516222043 0.58219816169642 14.007 > 18 19 N 0.84511160675673 0.15488839324327 0.08737088465489 14.007 > 19 20 N 0.64328967555914 0.82164483777957 0.41780183830358 14.007 > 20 21 N 0.17835516222043 0.35671032444086 0.41780183830358 14.007 > 21 22 N 0.15488839324327 0.30977678648654 0.91262911534511 14.007 > 22 23 N 0.69022321351345 0.84511160675673 0.91262911534511 14.007 > 23 24 N 0.00000000000000 0.00000000000000 0.23903100635743 14.007 > 24 25 N 0.00000000000000 0.00000000000000 0.76096899364257 14.007 > 25 26 N 0.30977678648654 0.15488839324327 0.08737088465489 14.007 > 26 27 N 0.84511160675673 0.69022321351345 0.08737088465489 14.007 > 27 28 N 0.35671032444086 0.17835516222043 0.58219816169642 14.007 > 28 29 N 0.82164483777957 0.64328967555914 0.58219816169642 14.007 > 29 30 N 0.15488839324327 0.84511160675673 0.91262911534511 14.007 > 30 31 N 0.17835516222043 0.82164483777957 0.41780183830358 14.007 > 31 32 N 0.33333333333333 0.66666666666667 0.08875666752760 14.007 > 32 33 O 0.52295639408068 0.47704360591932 0.75711654586999 15.999 > 33 34 O 0.66666666666667 0.33333333333333 0.43613046100104 15.999 > 34 35 O 0.95408721183864 0.47704360591932 0.75711654586999 15.999 > 35 36 O 0.52295639408068 0.04591278816136 0.75711654586999 15.999 > 36 37 O 0.47704360591932 0.95408721183864 0.24288345413001 15.999 > 37 38 O 0.04591278816136 0.52295639408068 0.24288345413001 15.999 > 38 39 O 0.33333333333333 0.66666666666667 0.56386953899896 15.999 > 39 40 O 0.47704360591932 0.52295639408068 0.24288345413001 15.999 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9899128 -0.0000000 0.0000000 -0.0000000 6.9899128 0.0000000 0.0000000 0.0000000 6.4198840 -------------------------- Born effective charges -------------------------- 1 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 2 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 3 Sn 4.2332182 0.1667820 -0.4116812 0.1667820 4.0406349 -0.2376843 -1.6187873 -0.9346073 3.2242108 4 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 5 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 6 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 7 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 8 Sn 4.2332182 -0.1667820 0.4116812 -0.1667820 4.0406349 -0.2376843 1.6187873 -0.9346073 3.2242108 9 Sn 3.6825820 0.0000000 0.0000000 -0.0000000 3.6825820 0.0000000 -0.0000000 0.0000000 4.2673642 10 Sn 3.6721963 0.0000000 0.0000000 0.0000000 3.6721963 0.0000000 -0.0000000 0.0000000 3.6430269 11 Sn 4.3745871 0.7360350 -0.3398948 0.7360350 3.5246871 -0.1962383 0.1671725 0.0965171 3.5698134 12 Sn 3.0997370 -0.0000000 -0.0000000 -0.0000000 4.7995371 0.3924767 -0.0000000 -0.1930342 3.5698134 13 Sn 4.3745871 -0.7360350 0.3398948 -0.7360350 3.5246871 -0.1962383 -0.1671725 0.0965171 3.5698134 14 Sn 3.9443433 -0.0000000 -0.0000000 -0.0000000 4.3295098 0.4753685 -0.0000000 1.8692146 3.2242108 15 Sn 3.2516833 -0.0000000 0.0000000 0.0000000 3.2516833 0.0000000 -0.0000000 0.0000000 5.5108318 16 Sn 4.0144853 -0.0000000 0.0000000 -0.0000000 4.0144853 0.0000000 -0.0000000 0.0000000 2.8517010 17 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 18 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 19 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 20 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 21 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 22 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 23 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 24 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 25 N -2.2180462 -0.0000000 0.0000000 0.0000000 -2.2180462 0.0000000 -0.0000000 0.0000000 -3.5101969 26 N -3.3028995 -0.3677555 0.3630606 -0.3677555 -2.8782520 0.2096131 0.3190333 0.1841939 -2.1765218 27 N -2.6659283 0.0000000 0.0000000 0.0000000 -3.5152232 -0.4192263 -0.0000000 -0.3683879 -2.1765218 28 N -3.1571138 -0.5339343 0.1324090 -0.5339343 -2.5405796 0.0764464 0.0758743 0.0438061 -2.5505724 29 N -2.2323125 0.0000000 0.0000000 0.0000000 -3.4653810 -0.1528927 -0.0000000 -0.0876121 -2.5505724 30 N -3.3028995 0.3677555 -0.3630606 0.3677555 -2.8782520 0.2096131 -0.3190333 0.1841939 -2.1765218 31 N -3.1571138 0.5339343 -0.1324090 0.5339343 -2.5405796 0.0764464 -0.0758743 0.0438061 -2.5505724 32 N -2.6204997 -0.0000000 0.0000000 0.0000000 -2.6204997 0.0000000 -0.0000000 0.0000000 -2.7580378 33 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 34 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 35 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 36 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 37 O -2.3088338 -0.0000000 -0.0000000 0.0000000 -1.4171790 0.1939022 -0.0000000 0.2766096 -2.6255716 38 O -1.6400927 0.3860979 -0.1679242 0.3860979 -2.0859201 -0.0969511 -0.2395510 -0.1383048 -2.6255716 39 O -2.5933173 0.0000000 0.0000000 -0.0000000 -2.5933173 0.0000000 -0.0000000 0.0000000 -1.6709345 40 O -1.6400927 -0.3860979 0.1679242 -0.3860979 -2.0859201 -0.0969511 0.2395510 -0.1383048 -2.6255716 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 9 9 3 ] 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: 0.51, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/31) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 31 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 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 8.025 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.229 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 11.097 ( 0.000 0.000 0.000) 0.000 11.321 ( 0.000 0.000 0.000) 0.000 11.321 ( 0.000 0.000 0.000) 0.000 11.412 ( 0.000 0.000 0.000) 0.000 11.785 ( 0.000 0.000 0.000) 0.000 11.785 ( 0.000 0.000 0.000) 0.000 11.836 ( 0.000 0.000 0.000) 0.000 12.015 ( 0.000 0.000 0.000) 0.000 12.015 ( 0.000 0.000 0.000) 0.000 12.270 ( 0.000 0.000 0.000) 0.000 12.270 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.416 ( 0.000 0.000 0.000) 0.000 12.416 ( 0.000 0.000 0.000) 0.000 12.520 ( 0.000 0.000 0.000) 0.000 12.520 ( 0.000 0.000 0.000) 0.000 12.545 ( 0.000 0.000 0.000) 0.000 12.550 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.874 ( 0.000 0.000 0.000) 0.000 12.874 ( 0.000 0.000 0.000) 0.000 13.184 ( 0.000 0.000 0.000) 0.000 13.206 ( 0.000 0.000 0.000) 0.000 13.206 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.304 ( 0.000 0.000 0.000) 0.000 13.304 ( 0.000 0.000 0.000) 0.000 13.514 ( 0.000 0.000 0.000) 0.000 13.514 ( 0.000 0.000 0.000) 0.000 13.781 ( 0.000 0.000 0.000) 0.000 13.781 ( 0.000 0.000 0.000) 0.000 13.916 ( 0.000 0.000 0.000) 0.000 13.916 ( 0.000 0.000 0.000) 0.000 13.950 ( 0.000 0.000 0.000) 0.000 14.168 ( 0.000 0.000 0.000) 0.000 14.242 ( 0.000 0.000 0.000) 0.000 14.412 ( 0.000 0.000 0.000) 0.000 15.118 ( 0.000 0.000 0.000) 0.000 15.118 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 15.947 ( 0.000 0.000 0.000) 0.000 15.947 ( 0.000 0.000 0.000) 0.000 15.984 ( 0.000 0.000 0.000) 0.000 15.984 ( 0.000 0.000 0.000) 0.000 16.090 ( 0.000 0.000 0.000) 0.000 16.100 ( 0.000 0.000 0.000) 0.000 16.100 ( 0.000 0.000 0.000) 0.000 16.160 ( 0.000 0.000 0.000) 0.000 16.160 ( 0.000 0.000 0.000) 0.000 16.420 ( 0.000 0.000 0.000) 0.000 16.503 ( 0.000 0.000 0.000) 0.000 16.503 ( 0.000 0.000 0.000) 0.000 16.658 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 18.067 ( 0.000 0.000 0.000) 0.000 18.067 ( 0.000 0.000 0.000) 0.000 18.286 ( 0.000 0.000 0.000) 0.000 18.286 ( 0.000 0.000 0.000) 0.000 18.421 ( 0.000 0.000 0.000) 0.000 18.421 ( 0.000 0.000 0.000) 0.000 18.604 ( 0.000 0.000 0.000) 0.000 18.604 ( 0.000 0.000 0.000) 0.000 19.348 ( 0.000 0.000 0.000) 0.000 19.584 ( 0.000 0.000 0.000) 0.000 20.488 ( 0.000 0.000 0.000) 0.000 20.967 ( 0.000 0.000 0.000) 0.000 21.149 ( 0.000 0.000 0.000) 0.000 21.163 ( 0.000 0.000 0.000) 0.000 21.993 ( 0.000 0.000 0.000) 0.000 22.062 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/31) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.362 ( 15.530 8.966 25.429) 31.116 0.566 ( 22.953 13.252 12.941) 29.494 1.190 ( 48.609 28.064 -13.355) 57.695 1.681 ( 3.528 2.037 -13.121) 13.739 1.889 ( 17.873 10.319 13.305) 24.555 2.060 ( -2.598 -1.500 7.266) 7.861 2.204 ( 7.560 4.365 -10.517) 13.668 2.443 ( -4.365 -2.520 1.185) 5.178 2.615 ( 3.716 2.146 -0.171) 4.295 2.635 ( -2.047 -1.182 -0.757) 2.481 2.795 ( 5.362 3.096 1.126) 6.293 2.957 ( 6.258 3.613 -0.735) 7.264 3.129 ( -4.159 -2.401 5.041) 6.962 3.213 ( 1.825 1.054 -5.163) 5.577 3.334 ( 3.950 2.280 -4.427) 6.356 3.374 ( 7.873 4.545 3.647) 9.795 3.868 ( 9.016 5.206 3.443) 10.966 4.080 ( 4.995 2.884 -1.457) 5.949 4.218 ( -0.041 -0.024 1.982) 1.983 4.242 ( 2.283 1.318 -0.917) 2.792 4.432 ( 0.120 0.069 -5.616) 5.617 4.482 ( -0.863 -0.499 4.244) 4.359 4.638 ( -4.797 -2.769 -3.446) 6.523 4.747 ( -2.759 -1.593 -0.207) 3.192 4.796 ( 1.264 0.730 -0.368) 1.506 4.807 ( 2.877 1.661 0.350) 3.341 4.910 ( -4.013 -2.317 6.371) 7.877 4.983 ( 3.801 2.195 -2.693) 5.149 5.198 ( 0.782 0.452 7.027) 7.085 5.212 ( 0.400 0.231 -3.265) 3.298 5.303 ( 6.361 3.672 8.256) 11.050 5.315 ( 7.382 4.262 -10.790) 13.751 5.442 ( 6.808 3.931 -4.731) 9.176 5.519 ( 9.923 5.729 3.242) 11.908 5.928 ( 1.008 0.582 -0.969) 1.515 5.929 ( 1.248 0.721 0.776) 1.637 6.626 ( -8.330 -4.809 0.396) 9.627 6.851 ( -3.987 -2.302 -0.254) 4.611 7.022 ( 6.667 3.849 0.080) 7.699 7.503 ( -3.343 -1.930 -0.014) 3.861 7.575 ( -5.341 -3.084 1.042) 6.255 7.599 ( -2.885 -1.666 -1.115) 3.513 7.798 ( -5.507 -3.180 -0.719) 6.400 7.824 ( -4.618 -2.666 0.519) 5.358 7.981 ( -3.501 -2.021 0.036) 4.043 8.922 ( -4.710 -2.719 -0.119) 5.440 9.209 ( -1.424 -0.822 0.222) 1.660 9.894 ( -4.189 -2.419 -0.025) 4.837 11.096 ( -0.184 -0.106 -0.067) 0.222 11.355 ( 2.079 1.200 -1.129) 2.653 11.358 ( 2.840 1.640 0.998) 3.428 11.391 ( -0.851 -0.491 0.557) 1.130 11.764 ( -2.015 -1.163 -0.142) 2.331 11.846 ( 3.674 2.121 -1.593) 4.532 11.851 ( 1.399 0.807 0.969) 1.883 12.030 ( 1.413 0.816 -0.488) 1.703 12.038 ( 1.741 1.005 0.709) 2.132 12.211 ( -3.971 -2.293 -3.940) 6.046 12.289 ( -2.635 -1.521 3.126) 4.362 12.341 ( 5.734 3.311 4.150) 7.814 12.354 ( 1.751 1.011 -1.600) 2.579 12.457 ( 2.638 1.523 1.089) 3.235 12.506 ( 6.637 3.832 -2.079) 7.940 12.525 ( 0.050 0.029 0.441) 0.445 12.605 ( 3.934 2.272 -2.108) 5.008 12.610 ( 3.298 1.904 -0.796) 3.890 12.760 ( 1.850 1.068 0.003) 2.136 12.806 ( 4.317 2.492 -0.970) 5.078 12.842 ( -1.507 -0.870 2.300) 2.884 13.100 ( -3.389 -1.957 1.558) 4.212 13.132 ( -3.843 -2.219 -1.747) 4.769 13.177 ( -2.666 -1.539 -0.555) 3.128 13.241 ( -0.277 -0.160 -1.508) 1.541 13.277 ( 0.572 0.330 5.138) 5.180 13.364 ( 5.624 3.247 -6.459) 9.159 13.397 ( 7.580 4.377 6.134) 10.688 13.569 ( 5.382 3.108 -1.013) 6.297 13.575 ( 4.455 2.572 0.667) 5.188 13.718 ( -1.601 -0.924 9.004) 9.191 13.791 ( 4.617 2.666 -9.753) 11.115 13.938 ( 2.243 1.295 3.127) 4.060 14.035 ( 6.994 4.038 -5.923) 10.015 14.118 ( 10.832 6.254 4.394) 13.257 14.218 ( -0.962 -0.555 -0.945) 1.458 14.228 ( 3.985 2.301 0.595) 4.639 14.440 ( 2.489 1.437 0.277) 2.888 15.054 ( -4.479 -2.586 3.190) 6.076 15.110 ( -0.732 -0.423 0.111) 0.853 15.385 ( 1.724 0.995 -4.725) 5.127 15.841 ( -3.114 -1.798 -0.076) 3.597 15.898 ( -4.076 -2.353 -0.483) 4.731 15.907 ( -4.206 -2.428 2.025) 5.262 15.939 ( -3.444 -1.988 -0.707) 4.039 15.959 ( -2.224 -1.284 -0.015) 2.568 16.048 ( -4.800 -2.771 0.050) 5.543 16.069 ( -2.661 -1.536 0.543) 3.120 16.118 ( -3.518 -2.031 -0.288) 4.073 16.119 ( -2.414 -1.394 -0.087) 2.789 16.219 ( -4.044 -2.335 -0.561) 4.704 16.338 ( -6.047 -3.491 0.378) 6.993 16.485 ( -1.467 -0.847 0.082) 1.696 16.568 ( -3.850 -2.223 4.160) 6.089 16.577 ( -5.176 -2.989 -4.637) 7.565 16.730 ( -5.180 -2.991 0.023) 5.981 18.061 ( -0.449 -0.259 -0.003) 0.519 18.219 ( 1.082 0.625 1.303) 1.805 18.278 ( -0.665 -0.384 -0.003) 0.768 18.301 ( 1.456 0.841 -0.650) 1.803 18.417 ( -0.289 -0.167 -0.017) 0.334 18.587 ( -1.495 -0.863 0.015) 1.726 18.598 ( -0.485 -0.280 -0.005) 0.561 19.384 ( 2.576 1.487 -1.030) 3.148 19.524 ( -5.197 -3.001 0.018) 6.001 20.071 ( -7.706 -4.449 0.164) 8.900 20.436 ( -4.427 -2.556 -0.519) 5.138 20.857 ( -9.079 -5.242 0.076) 10.484 21.094 ( -3.677 -2.123 0.034) 4.246 21.223 ( 4.558 2.631 -0.012) 5.263 21.994 ( 0.167 0.097 -0.026) 0.195 22.105 ( 3.556 2.053 -0.008) 4.106 ======================= Grid point 2 (3/31) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.708 ( 13.717 7.919 28.500) 32.605 1.016 ( 14.398 8.313 8.897) 18.857 1.779 ( 2.842 1.641 -17.276) 17.584 1.957 ( 3.103 1.792 -1.815) 4.017 1.994 ( 0.016 0.009 11.306) 11.306 2.266 ( 2.773 1.601 7.361) 8.027 2.372 ( 26.299 15.184 -19.052) 35.849 2.398 ( 0.608 0.351 3.653) 3.719 2.713 ( 3.694 2.133 -4.310) 6.063 2.883 ( 25.481 14.712 0.385) 29.426 2.889 ( 3.343 1.930 0.618) 3.910 3.090 ( 1.801 1.040 2.831) 3.513 3.129 ( 7.192 4.152 -1.146) 8.384 3.292 ( 4.129 2.384 -2.461) 5.366 3.407 ( 2.071 1.196 -9.524) 9.820 3.591 ( 10.364 5.984 4.194) 12.681 4.103 ( 7.313 4.222 5.536) 10.097 4.169 ( -5.592 -3.228 10.662) 12.465 4.225 ( 0.921 0.532 3.428) 3.589 4.292 ( 9.452 5.457 -2.835) 11.276 4.420 ( -1.405 -0.811 -11.530) 11.644 4.467 ( 5.362 3.096 0.125) 6.192 4.624 ( 4.204 2.427 -5.623) 7.429 4.700 ( -1.188 -0.686 0.765) 1.570 4.791 ( -3.408 -1.968 7.530) 8.496 4.953 ( 6.451 3.724 0.870) 7.499 4.961 ( 11.681 6.744 0.852) 13.514 5.134 ( 7.902 4.562 -2.152) 9.375 5.216 ( 1.846 1.066 7.289) 7.594 5.248 ( 2.808 1.621 -4.330) 5.409 5.465 ( 7.203 4.159 9.060) 12.299 5.528 ( 10.382 5.994 -10.363) 15.846 5.573 ( 3.598 2.077 -0.645) 4.204 5.752 ( 9.717 5.610 0.939) 11.260 5.967 ( 2.094 1.209 -3.716) 4.433 5.998 ( 5.261 3.037 1.827) 6.343 6.431 ( -8.266 -4.772 0.742) 9.573 6.718 ( -7.354 -4.246 -0.568) 8.510 7.157 ( 3.506 2.024 0.887) 4.145 7.324 ( -10.470 -6.045 -1.959) 12.247 7.389 ( -10.766 -6.216 2.341) 12.650 7.566 ( -1.751 -1.011 -0.564) 2.098 7.615 ( -10.034 -5.793 -1.569) 11.692 7.678 ( -6.470 -3.736 0.586) 7.494 7.887 ( -3.773 -2.178 0.193) 4.361 8.766 ( -8.527 -4.923 -0.955) 9.893 9.177 ( -1.107 -0.639 1.425) 1.914 9.756 ( -7.475 -4.316 -0.367) 8.639 11.085 ( -0.720 -0.415 -0.277) 0.876 11.310 ( -3.505 -2.024 -0.234) 4.054 11.431 ( 3.121 1.802 2.620) 4.455 11.477 ( 5.464 3.155 0.301) 6.316 11.703 ( -2.428 -1.402 -1.995) 3.441 11.901 ( 2.382 1.375 2.272) 3.567 11.903 ( 0.148 0.086 -5.751) 5.754 12.040 ( -1.228 -0.709 -0.581) 1.533 12.090 ( 2.782 1.606 2.701) 4.197 12.185 ( 3.046 1.759 -3.653) 5.071 12.224 ( -2.874 -1.660 4.037) 5.226 12.401 ( 2.703 1.561 -3.324) 4.560 12.488 ( -1.734 -1.001 -0.712) 2.125 12.525 ( 1.214 0.701 1.397) 1.979 12.538 ( 10.356 5.979 6.464) 13.594 12.647 ( 0.130 0.075 -1.066) 1.076 12.658 ( 5.555 3.207 -4.263) 7.702 12.742 ( 6.768 3.908 2.145) 8.104 12.823 ( 3.497 2.019 0.422) 4.059 12.833 ( -0.262 -0.151 -0.028) 0.304 12.917 ( 3.320 1.917 -1.134) 3.998 13.019 ( -3.609 -2.083 1.375) 4.388 13.078 ( 0.907 0.523 -1.356) 1.713 13.134 ( -0.304 -0.176 -1.862) 1.895 13.209 ( -1.186 -0.685 -2.429) 2.789 13.241 ( -2.437 -1.407 7.467) 7.979 13.540 ( 8.876 5.124 -4.449) 11.173 13.585 ( 7.552 4.360 0.942) 8.771 13.710 ( 7.163 4.136 0.870) 8.317 13.746 ( 5.174 2.987 5.155) 7.892 13.767 ( 9.953 5.746 6.367) 13.138 13.980 ( 7.551 4.360 -5.667) 10.399 14.034 ( 8.327 4.808 -3.515) 10.238 14.118 ( -3.258 -1.881 -0.914) 3.871 14.215 ( 4.813 2.779 -5.404) 7.752 14.383 ( 7.531 4.348 0.121) 8.697 14.395 ( 12.685 7.324 6.372) 15.974 14.539 ( 6.486 3.745 0.088) 7.490 14.957 ( -3.146 -1.816 0.798) 3.719 15.086 ( -1.276 -0.737 0.382) 1.522 15.416 ( 0.761 0.439 -4.958) 5.035 15.689 ( -9.391 -5.422 0.853) 10.877 15.763 ( -7.463 -4.309 -0.798) 8.654 15.793 ( -6.935 -4.004 0.924) 8.061 15.834 ( -5.987 -3.457 3.416) 7.711 15.873 ( -8.296 -4.790 -1.530) 9.701 15.882 ( -4.166 -2.405 -0.652) 4.855 15.971 ( -6.106 -3.525 1.900) 7.302 16.010 ( -5.238 -3.024 -1.005) 6.131 16.059 ( -3.096 -1.788 -0.442) 3.602 16.104 ( -5.021 -2.899 -0.765) 5.848 16.178 ( -7.207 -4.161 1.898) 8.536 16.382 ( -8.914 -5.147 -0.981) 10.340 16.442 ( -2.102 -1.213 0.111) 2.429 16.480 ( -5.556 -3.208 -0.653) 6.448 16.568 ( -8.069 -4.659 0.217) 9.320 18.047 ( -0.787 -0.454 -0.018) 0.908 18.220 ( -0.838 -0.484 -0.138) 0.977 18.258 ( -0.997 -0.575 -0.010) 1.151 18.345 ( 1.649 0.952 0.744) 2.044 18.408 ( -0.405 -0.234 -0.017) 0.468 18.539 ( -2.473 -1.428 0.026) 2.856 18.589 ( -0.030 -0.018 -0.007) 0.036 19.349 ( -9.538 -5.507 -0.765) 11.040 19.433 ( 0.998 0.576 -0.225) 1.175 19.868 ( -8.837 -5.102 0.242) 10.207 20.297 ( -6.921 -3.996 -0.437) 8.004 20.590 ( -12.619 -7.286 0.057) 14.571 21.035 ( -0.654 -0.377 0.036) 0.756 21.341 ( 4.983 2.877 -0.008) 5.754 22.003 ( 0.631 0.364 -0.063) 0.731 22.211 ( 5.095 2.941 -0.015) 5.883 ======================= Grid point 3 (4/31) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.964 ( 7.703 4.447 28.661) 30.009 1.186 ( 0.719 0.415 2.412) 2.551 1.747 ( -12.647 -7.302 -11.641) 18.676 1.753 ( -2.153 -1.243 -4.716) 5.331 2.176 ( 12.678 7.320 6.422) 15.986 2.270 ( 0.126 0.073 10.101) 10.102 2.456 ( 3.924 2.266 5.713) 7.292 2.744 ( -1.127 -0.650 -13.543) 13.605 2.874 ( 11.020 6.363 -7.775) 14.912 2.983 ( 4.647 2.683 3.001) 6.148 3.174 ( 4.887 2.821 -6.025) 8.254 3.244 ( 1.980 1.143 -0.699) 2.391 3.360 ( 1.573 0.908 -0.788) 1.980 3.452 ( 3.935 2.272 -10.851) 11.764 3.589 ( 23.610 13.631 -4.447) 27.622 3.832 ( 9.867 5.697 6.652) 13.193 3.934 ( -2.608 -1.506 2.107) 3.676 4.261 ( 1.409 0.814 3.684) 4.027 4.295 ( 4.506 2.602 13.193) 14.182 4.372 ( -1.788 -1.032 -14.795) 14.939 4.533 ( 7.496 4.328 12.390) 15.114 4.620 ( 7.016 4.051 -3.586) 8.860 4.707 ( -3.980 -2.298 6.668) 8.098 4.738 ( 7.831 4.521 -2.174) 9.300 4.882 ( 15.154 8.749 -6.619) 18.708 5.087 ( 3.654 2.110 -0.133) 4.222 5.262 ( 11.618 6.707 1.868) 13.544 5.291 ( 3.039 1.754 -5.618) 6.624 5.323 ( 7.655 4.419 7.123) 11.352 5.335 ( 6.952 4.014 0.594) 8.050 5.602 ( 2.745 1.585 4.060) 5.151 5.632 ( 3.403 1.965 6.815) 7.867 5.807 ( 14.316 8.266 -8.825) 18.739 5.958 ( 7.576 4.374 -1.331) 8.848 5.988 ( -1.248 -0.721 -5.938) 6.110 6.179 ( 9.385 5.419 1.942) 11.010 6.269 ( -4.472 -2.582 1.380) 5.345 6.530 ( -7.724 -4.460 -0.966) 8.972 6.974 ( -14.207 -8.202 1.065) 16.440 7.078 ( -15.841 -9.146 3.931) 18.710 7.202 ( -6.336 -3.658 -4.356) 8.515 7.347 ( -12.664 -7.312 -2.270) 14.798 7.416 ( -7.231 -4.175 1.182) 8.433 7.656 ( 2.555 1.475 1.615) 3.363 7.849 ( 1.339 0.773 -0.467) 1.615 8.541 ( -10.440 -6.027 -2.090) 12.234 9.169 ( 0.622 0.359 3.301) 3.378 9.561 ( -8.946 -5.165 -1.451) 10.431 11.067 ( -0.716 -0.413 -0.361) 0.902 11.229 ( -3.152 -1.820 0.132) 3.642 11.501 ( 3.084 1.781 4.815) 5.989 11.547 ( -0.599 -0.346 1.434) 1.592 11.730 ( 5.748 3.319 -4.517) 8.028 11.845 ( -4.482 -2.588 -9.154) 10.516 11.915 ( -1.165 -0.673 0.699) 1.516 12.046 ( 1.789 1.033 3.240) 3.842 12.157 ( 2.649 1.529 3.412) 4.582 12.170 ( -1.245 -0.719 1.611) 2.159 12.286 ( 3.345 1.931 -1.316) 4.081 12.420 ( -2.189 -1.264 -2.398) 3.484 12.490 ( 4.870 2.811 -0.384) 5.636 12.551 ( 0.670 0.387 1.144) 1.381 12.637 ( -0.697 -0.403 1.064) 1.334 12.709 ( 2.792 1.612 0.649) 3.288 12.779 ( -3.990 -2.304 -2.327) 5.162 12.801 ( 2.246 1.297 1.827) 3.172 12.853 ( 4.501 2.599 0.101) 5.198 12.861 ( 3.223 1.861 0.501) 3.756 12.949 ( -3.036 -1.753 0.395) 3.528 13.005 ( 3.541 2.044 -0.903) 4.187 13.106 ( 1.290 0.745 -2.541) 2.945 13.144 ( 0.697 0.403 -1.983) 2.140 13.215 ( 0.713 0.412 6.791) 6.841 13.312 ( 9.636 5.564 3.585) 11.690 13.733 ( 4.736 2.734 -4.789) 7.269 13.748 ( 8.514 4.915 -3.220) 10.345 13.882 ( 6.348 3.665 7.003) 10.138 13.888 ( 7.459 4.306 1.283) 8.708 14.020 ( -3.358 -1.939 -0.258) 3.886 14.036 ( 11.755 6.787 2.755) 13.851 14.095 ( 4.057 2.342 2.310) 5.223 14.300 ( 11.602 6.699 -10.570) 17.065 14.311 ( 2.223 1.283 -6.428) 6.921 14.537 ( 5.845 3.375 3.240) 7.487 14.695 ( 12.994 7.502 6.707) 16.435 14.744 ( 10.020 5.785 -2.765) 11.895 14.922 ( 0.300 0.173 -1.889) 1.921 15.054 ( -1.380 -0.797 1.098) 1.935 15.407 ( -4.091 -2.362 -3.005) 5.599 15.441 ( -9.515 -5.493 0.088) 10.987 15.545 ( -11.921 -6.883 2.693) 14.026 15.559 ( -9.959 -5.750 -1.798) 11.640 15.696 ( -5.682 -3.280 3.849) 7.607 15.712 ( -5.538 -3.197 -1.508) 6.570 15.776 ( -5.654 -3.264 -0.521) 6.549 15.802 ( -6.612 -3.817 0.989) 7.698 15.887 ( -5.243 -3.027 0.037) 6.054 15.978 ( -3.794 -2.191 -1.139) 4.527 15.988 ( -5.945 -3.432 1.915) 7.126 16.037 ( -3.673 -2.121 1.554) 4.517 16.198 ( -6.314 -3.645 -2.393) 7.673 16.306 ( -8.850 -5.110 -0.538) 10.233 16.395 ( -1.745 -1.008 0.074) 2.017 16.407 ( -5.276 -3.046 0.308) 6.100 18.027 ( -0.824 -0.476 -0.043) 0.953 18.194 ( -1.123 -0.648 -0.668) 1.458 18.236 ( -0.823 -0.475 0.002) 0.951 18.362 ( -0.148 -0.085 1.015) 1.030 18.401 ( -0.181 -0.104 -0.004) 0.209 18.479 ( -2.510 -1.449 0.022) 2.899 18.608 ( 1.955 1.129 -0.015) 2.258 19.104 ( -10.910 -6.299 -0.485) 12.607 19.429 ( -0.991 -0.572 0.171) 1.157 19.686 ( -6.561 -3.788 -0.087) 7.576 20.148 ( -5.391 -3.113 -0.055) 6.226 20.327 ( -9.229 -5.328 -0.101) 10.657 21.063 ( 2.448 1.413 -0.011) 2.827 21.435 ( 2.987 1.725 0.022) 3.450 22.020 ( 0.709 0.410 -0.060) 0.821 22.319 ( 3.918 2.262 -0.003) 4.524 ======================= Grid point 4 (5/31) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 1.062 ( 1.423 0.822 13.521) 13.621 1.142 ( -2.237 -1.291 0.239) 2.594 1.510 ( -6.153 -3.553 -6.104) 9.367 1.728 ( -0.307 -0.177 -1.102) 1.158 2.318 ( 2.927 1.690 4.732) 5.815 2.449 ( 8.449 4.878 5.724) 11.311 2.556 ( 4.338 2.504 9.837) 11.039 2.676 ( -4.445 -2.566 -16.933) 17.694 2.908 ( -2.992 -1.728 -4.217) 5.452 3.085 ( 3.803 2.196 2.474) 5.040 3.211 ( -3.629 -2.095 -1.298) 4.387 3.339 ( 7.789 4.497 -10.588) 13.893 3.386 ( 0.711 0.411 -0.084) 0.826 3.484 ( -3.221 -1.860 3.417) 5.051 3.659 ( -1.520 -0.878 2.080) 2.722 4.026 ( 6.251 3.609 6.950) 10.020 4.166 ( 4.221 2.437 -2.567) 5.509 4.221 ( -3.751 -2.166 -4.781) 6.451 4.408 ( 3.463 1.999 -5.162) 6.529 4.476 ( 11.706 6.758 -2.444) 13.736 4.609 ( -3.780 -2.183 3.753) 5.756 4.619 ( 2.648 1.529 7.069) 7.702 4.743 ( 1.530 0.883 4.273) 4.624 5.035 ( 13.644 7.877 -3.918) 16.235 5.125 ( 0.365 0.211 0.267) 0.499 5.163 ( 6.781 3.915 -2.563) 8.238 5.263 ( -3.993 -2.305 0.279) 4.619 5.407 ( 2.075 1.198 0.081) 2.397 5.510 ( 6.152 3.552 2.685) 7.594 5.538 ( 3.251 1.877 1.473) 4.033 5.617 ( 0.598 0.345 2.448) 2.544 5.728 ( 5.996 3.462 7.363) 10.107 5.891 ( -5.561 -3.211 -7.508) 9.880 6.103 ( 5.018 2.897 -3.309) 6.672 6.197 ( 18.333 10.585 -5.243) 21.809 6.226 ( -2.360 -1.362 3.173) 4.183 6.252 ( -3.176 -1.834 -0.071) 3.668 6.520 ( 4.565 2.636 -2.813) 5.975 6.680 ( -15.927 -9.195 7.694) 19.935 6.742 ( -1.327 -0.766 -1.668) 2.266 6.933 ( -13.472 -7.778 0.743) 15.573 7.061 ( -10.160 -5.866 -1.975) 11.897 7.314 ( -2.277 -1.315 -1.247) 2.910 7.718 ( 1.928 1.113 1.597) 2.740 7.935 ( 4.276 2.469 0.235) 4.943 8.320 ( -7.075 -4.085 -1.972) 8.404 9.216 ( 3.545 2.047 4.127) 5.813 9.365 ( -7.241 -4.181 -3.052) 8.901 11.056 ( -0.237 -0.137 -0.181) 0.328 11.175 ( -1.286 -0.742 0.117) 1.489 11.518 ( -0.913 -0.527 0.355) 1.112 11.578 ( 3.313 1.913 5.639) 6.815 11.731 ( -4.425 -2.555 -7.480) 9.058 11.876 ( 2.502 1.444 -1.323) 3.177 11.898 ( 2.648 1.529 -2.689) 4.072 12.053 ( -1.346 -0.777 5.562) 5.775 12.185 ( 1.871 1.080 -1.760) 2.787 12.200 ( 0.952 0.549 1.574) 1.920 12.245 ( -3.864 -2.231 0.666) 4.511 12.478 ( 4.339 2.505 -1.686) 5.286 12.553 ( -0.724 -0.418 1.159) 1.430 12.610 ( 4.959 2.863 1.052) 5.822 12.618 ( -0.850 -0.491 1.340) 1.661 12.696 ( -2.206 -1.274 -3.024) 3.954 12.711 ( -2.121 -1.225 -0.742) 2.559 12.782 ( -1.178 -0.680 0.071) 1.362 12.874 ( -2.489 -1.437 1.262) 3.139 12.878 ( 0.247 0.143 -1.164) 1.198 12.957 ( 1.263 0.729 -0.190) 1.470 13.103 ( 4.506 2.601 3.795) 6.440 13.150 ( 0.726 0.419 -2.860) 2.980 13.156 ( 0.258 0.149 -1.039) 1.081 13.248 ( 1.193 0.689 2.384) 2.753 13.515 ( 5.251 3.032 3.849) 7.182 13.809 ( 2.698 1.558 -3.957) 5.036 13.903 ( 3.995 2.306 -1.675) 4.908 13.974 ( -0.519 -0.300 -0.338) 0.688 14.002 ( 2.634 1.521 2.622) 4.015 14.016 ( 2.893 1.670 1.170) 3.539 14.168 ( 1.922 1.110 0.986) 2.429 14.266 ( 3.439 1.985 -2.628) 4.761 14.331 ( 2.898 1.673 0.306) 3.361 14.510 ( 5.394 3.114 -5.031) 8.007 14.659 ( 4.139 2.390 3.098) 5.696 14.885 ( 2.369 1.368 -1.031) 2.923 14.975 ( 8.290 4.786 2.441) 9.879 15.019 ( 5.254 3.034 -6.678) 9.022 15.042 ( 2.733 1.578 4.112) 5.183 15.139 ( -8.776 -5.067 1.700) 10.275 15.291 ( -8.192 -4.730 2.850) 9.880 15.314 ( -10.547 -6.089 -3.703) 12.730 15.398 ( -1.333 -0.769 -0.359) 1.580 15.581 ( -2.915 -1.683 1.167) 3.562 15.620 ( -4.799 -2.771 1.122) 5.654 15.648 ( -0.801 -0.462 -0.542) 1.072 15.735 ( -0.423 -0.244 -1.895) 1.957 15.780 ( -3.589 -2.072 1.310) 4.347 15.862 ( -3.456 -1.995 2.944) 4.959 15.904 ( -2.146 -1.239 -1.126) 2.722 15.992 ( -0.741 -0.428 0.092) 0.861 16.094 ( -2.941 -1.698 -1.831) 3.858 16.142 ( -3.750 -2.165 0.232) 4.336 16.322 ( -1.966 -1.135 0.102) 2.273 16.366 ( -0.677 -0.391 0.021) 0.782 18.012 ( -0.369 -0.213 -0.028) 0.427 18.176 ( -0.352 -0.203 -0.334) 0.526 18.223 ( -0.301 -0.174 0.009) 0.348 18.349 ( -0.550 -0.317 0.447) 0.776 18.403 ( 0.461 0.266 0.003) 0.532 18.430 ( -1.570 -0.907 0.004) 1.813 18.690 ( 5.028 2.903 0.057) 5.806 18.870 ( -8.630 -4.983 -0.236) 9.968 19.407 ( -0.605 -0.349 0.236) 0.738 19.578 ( -2.520 -1.455 -0.206) 2.917 20.062 ( -1.933 -1.116 0.035) 2.233 20.183 ( -3.119 -1.801 -0.054) 3.602 21.116 ( 1.500 0.866 -0.015) 1.732 21.479 ( 0.840 0.485 0.016) 0.970 22.032 ( 0.301 0.174 -0.024) 0.348 22.383 ( 1.412 0.815 0.002) 1.631 ======================= Grid point 10 (6/31) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.283 ( 5.223 9.046 0.000) 10.446 1.124 ( 12.830 22.222 0.000) 25.660 1.844 ( 7.077 12.258 0.000) 14.154 1.845 ( 12.673 21.950 0.000) 25.345 1.940 ( -1.004 -1.739 0.000) 2.008 2.201 ( 8.898 15.412 0.000) 17.796 2.256 ( 0.207 0.358 0.000) 0.414 2.428 ( 0.927 1.606 0.000) 1.855 2.655 ( 3.448 5.973 0.000) 6.896 2.752 ( 7.958 13.784 0.000) 15.917 2.895 ( 2.975 5.153 0.000) 5.951 3.065 ( 4.180 7.239 0.000) 8.359 3.108 ( 0.338 0.586 0.000) 0.677 3.223 ( 1.331 2.306 0.000) 2.662 3.428 ( 3.360 5.819 0.000) 6.720 3.518 ( 4.876 8.445 0.000) 9.751 4.040 ( 5.763 9.982 0.000) 11.526 4.169 ( 2.578 4.466 0.000) 5.157 4.239 ( 1.064 1.843 0.000) 2.129 4.299 ( 1.993 3.451 0.000) 3.985 4.375 ( -2.282 -3.952 0.000) 4.563 4.454 ( -1.983 -3.434 0.000) 3.965 4.568 ( -1.184 -2.052 0.000) 2.369 4.663 ( -0.307 -0.532 0.000) 0.614 4.882 ( 2.859 4.952 0.000) 5.719 4.909 ( 6.257 10.837 0.000) 12.513 4.928 ( 0.931 1.612 0.000) 1.861 5.075 ( 3.746 6.489 0.000) 7.493 5.217 ( 0.851 1.474 0.000) 1.702 5.227 ( 1.212 2.098 0.000) 2.423 5.404 ( 4.796 8.308 0.000) 9.593 5.463 ( 4.742 8.213 0.000) 9.484 5.547 ( 2.995 5.188 0.000) 5.991 5.698 ( 5.911 10.239 0.000) 11.822 5.958 ( 1.307 2.265 0.000) 2.615 5.964 ( 1.918 3.322 0.000) 3.836 6.482 ( -4.928 -8.536 0.000) 9.856 6.762 ( -3.770 -6.531 0.000) 7.541 7.129 ( 3.198 5.540 0.000) 6.397 7.388 ( -5.705 -9.881 0.000) 11.409 7.450 ( -5.373 -9.306 0.000) 10.745 7.573 ( -0.447 -0.774 0.000) 0.894 7.672 ( -5.222 -9.045 0.000) 10.444 7.724 ( -4.036 -6.991 0.000) 8.072 7.912 ( -2.425 -4.200 0.000) 4.850 8.816 ( -4.426 -7.665 0.000) 8.851 9.184 ( -0.819 -1.418 0.000) 1.638 9.800 ( -3.897 -6.750 0.000) 7.794 11.093 ( -0.116 -0.200 0.000) 0.231 11.335 ( -1.659 -2.874 0.000) 3.318 11.412 ( 1.875 3.247 0.000) 3.750 11.443 ( 3.133 5.426 0.000) 6.265 11.728 ( -1.389 -2.407 0.000) 2.779 11.884 ( 1.528 2.646 0.000) 3.055 11.893 ( 1.013 1.754 0.000) 2.025 12.032 ( -0.576 -0.997 0.000) 1.151 12.080 ( 0.833 1.442 0.000) 1.666 12.165 ( -0.174 -0.302 0.000) 0.348 12.285 ( -1.064 -1.844 0.000) 2.129 12.302 ( 0.163 0.282 0.000) 0.325 12.472 ( 5.306 9.190 0.000) 10.611 12.509 ( 1.207 2.091 0.000) 2.414 12.611 ( 3.775 6.538 0.000) 7.549 12.611 ( 2.554 4.424 0.000) 5.108 12.655 ( 1.043 1.807 0.000) 2.086 12.695 ( 3.030 5.248 0.000) 6.060 12.793 ( 0.901 1.561 0.000) 1.802 12.827 ( 0.311 0.539 0.000) 0.622 12.835 ( 0.766 1.327 0.000) 1.532 13.046 ( -1.388 -2.404 0.000) 2.776 13.060 ( -1.929 -3.341 0.000) 3.858 13.180 ( -2.478 -4.293 0.000) 4.957 13.189 ( 1.063 1.841 0.000) 2.126 13.272 ( -0.697 -1.208 0.000) 1.395 13.496 ( 5.272 9.131 0.000) 10.543 13.538 ( 4.921 8.523 0.000) 9.842 13.639 ( 3.047 5.277 0.000) 6.093 13.712 ( 5.417 9.383 0.000) 10.835 13.755 ( 1.778 3.080 0.000) 3.557 13.894 ( 5.119 8.867 0.000) 10.238 13.987 ( 2.822 4.888 0.000) 5.644 14.145 ( -0.832 -1.440 0.000) 1.663 14.221 ( 3.909 6.771 0.000) 7.818 14.287 ( 5.978 10.355 0.000) 11.957 14.344 ( 5.079 8.797 0.000) 10.158 14.501 ( 2.718 4.708 0.000) 5.436 14.996 ( -2.403 -4.162 0.000) 4.806 15.061 ( -0.896 -1.552 0.000) 1.792 15.433 ( 1.403 2.430 0.000) 2.806 15.761 ( -3.767 -6.525 0.000) 7.534 15.789 ( -4.309 -7.463 0.000) 8.617 15.829 ( -4.149 -7.187 0.000) 8.299 15.861 ( -2.107 -3.650 0.000) 4.215 15.916 ( -2.070 -3.585 0.000) 4.140 15.927 ( -5.201 -9.008 0.000) 10.402 16.003 ( -2.945 -5.101 0.000) 5.890 16.029 ( -3.681 -6.376 0.000) 7.362 16.084 ( -1.273 -2.205 0.000) 2.546 16.137 ( -3.068 -5.314 0.000) 6.136 16.225 ( -4.038 -6.994 0.000) 8.076 16.434 ( -4.888 -8.467 0.000) 9.777 16.445 ( -2.074 -3.592 0.000) 4.147 16.519 ( -2.368 -4.101 0.000) 4.736 16.619 ( -4.373 -7.574 0.000) 8.745 18.057 ( -0.151 -0.261 0.000) 0.302 18.204 ( -0.811 -1.405 0.000) 1.623 18.282 ( -0.496 -0.859 0.000) 0.992 18.329 ( 1.349 2.337 0.000) 2.699 18.412 ( -0.185 -0.320 0.000) 0.369 18.555 ( -1.244 -2.155 0.000) 2.488 18.590 ( -0.197 -0.340 0.000) 0.393 19.406 ( -4.956 -8.584 0.000) 9.912 19.424 ( 0.999 1.730 0.000) 1.998 19.924 ( -5.214 -9.030 0.000) 10.427 20.340 ( -3.826 -6.626 0.000) 7.651 20.668 ( -7.229 -12.520 0.000) 14.457 21.044 ( -0.981 -1.699 0.000) 1.961 21.307 ( 2.896 5.016 0.000) 5.792 21.999 ( 0.255 0.442 0.000) 0.510 22.179 ( 2.872 4.974 0.000) 5.743 ======================= Grid point 11 (7/31) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 20.622 -2.879 17.123) 26.958 1.383 ( -3.060 13.029 4.686) 14.180 1.788 ( -6.462 -8.161 -3.753) 11.066 1.856 ( -6.663 -4.592 -5.940) 10.038 2.170 ( 8.447 19.665 4.637) 21.899 2.249 ( 0.777 -1.520 7.050) 7.254 2.462 ( 0.513 4.754 1.976) 5.174 2.694 ( 13.849 10.381 -7.332) 18.796 2.751 ( 2.359 2.555 -4.972) 6.068 2.993 ( 2.463 7.474 -0.891) 7.920 3.135 ( 4.199 5.476 1.834) 7.141 3.188 ( 11.274 8.222 -3.818) 14.466 3.276 ( 7.622 6.124 -1.323) 9.867 3.362 ( 12.583 17.777 -1.950) 21.867 3.544 ( 2.115 8.716 -6.242) 10.927 3.685 ( 7.631 2.726 5.575) 9.835 4.045 ( -10.182 -5.065 -0.506) 11.384 4.196 ( 3.893 -7.429 3.368) 9.038 4.239 ( -0.329 4.720 7.638) 8.984 4.342 ( 0.653 0.028 -2.344) 2.433 4.444 ( 10.387 1.962 -2.080) 10.773 4.523 ( 6.093 2.856 3.125) 7.419 4.631 ( 3.493 6.046 -2.394) 7.381 4.750 ( 9.248 9.884 -3.716) 14.037 4.918 ( -5.812 6.380 2.445) 8.970 5.009 ( 5.814 3.411 0.883) 6.798 5.191 ( 9.629 14.240 1.687) 17.273 5.208 ( 5.342 2.260 1.825) 6.081 5.277 ( 3.665 2.615 -3.317) 5.592 5.320 ( 3.316 8.275 1.603) 9.057 5.561 ( 4.790 2.803 2.458) 6.070 5.632 ( 5.348 6.776 1.514) 8.763 5.685 ( 5.893 9.471 -4.003) 11.851 5.890 ( 6.790 6.954 0.281) 9.723 5.997 ( 0.368 1.129 -3.887) 4.064 6.088 ( 6.804 6.046 1.370) 9.205 6.310 ( -5.226 -6.727 0.720) 8.549 6.599 ( -6.437 -7.254 -0.434) 9.708 7.107 ( -11.032 -9.702 1.727) 14.792 7.159 ( -6.962 -12.616 -0.397) 14.415 7.260 ( -3.795 -2.528 -1.129) 4.698 7.451 ( -8.737 -9.720 -1.377) 13.142 7.482 ( -6.885 -8.070 1.116) 10.666 7.636 ( 0.734 0.336 0.233) 0.840 7.849 ( -0.642 -0.649 -0.050) 0.915 8.623 ( -7.692 -9.128 -0.944) 11.974 9.163 ( -0.166 -0.642 1.437) 1.582 9.632 ( -6.586 -7.710 -0.520) 10.154 11.088 ( -0.758 0.727 -0.212) 1.072 11.268 ( -2.833 -2.037 0.043) 3.489 11.476 ( 2.157 2.541 2.157) 3.970 11.569 ( 2.467 5.965 1.166) 6.559 11.689 ( 0.567 -0.139 -2.524) 2.590 11.890 ( -2.432 -0.820 -5.072) 5.684 11.938 ( -0.663 2.176 -0.707) 2.382 12.005 ( 2.005 -1.886 1.888) 3.338 12.070 ( 1.514 -4.798 3.662) 6.223 12.219 ( 3.733 2.791 -0.785) 4.727 12.264 ( -2.208 5.211 0.415) 5.675 12.363 ( 4.910 -0.594 -2.147) 5.392 12.537 ( -0.089 0.753 0.275) 0.807 12.592 ( -5.672 4.118 1.483) 7.164 12.656 ( -1.038 0.489 -1.138) 1.616 12.673 ( 4.987 5.705 2.777) 8.070 12.745 ( 4.902 3.163 -0.534) 5.859 12.791 ( 0.459 0.492 0.059) 0.676 12.811 ( 3.520 -0.443 0.045) 3.548 12.852 ( -0.581 0.342 -0.930) 1.148 12.881 ( 4.074 -1.385 0.270) 4.311 12.988 ( 0.208 -1.722 0.060) 1.736 13.077 ( -2.326 -4.352 -0.593) 4.970 13.093 ( 4.519 0.915 -1.766) 4.937 13.234 ( -0.139 1.791 3.303) 3.760 13.309 ( 2.690 9.525 1.643) 10.033 13.639 ( 4.583 0.500 -2.682) 5.334 13.719 ( 5.471 9.933 -1.381) 11.424 13.783 ( 4.841 3.254 2.194) 6.232 13.867 ( 6.535 9.387 2.343) 11.676 13.924 ( 8.466 8.562 0.727) 12.063 14.047 ( -3.298 -4.248 0.210) 5.382 14.090 ( 3.871 8.839 4.837) 10.794 14.171 ( 10.572 7.866 -8.506) 15.684 14.367 ( 0.547 10.718 -5.162) 11.909 14.514 ( 6.348 8.474 1.487) 10.692 14.557 ( 9.674 8.378 4.803) 13.670 14.642 ( 7.794 6.042 -0.935) 9.906 14.927 ( -1.375 -1.433 -0.778) 2.133 15.048 ( 0.490 -1.110 0.576) 1.343 15.458 ( -1.691 2.261 -2.462) 3.746 15.566 ( -10.036 -6.405 1.401) 11.988 15.627 ( -6.081 -8.730 -1.316) 10.720 15.638 ( -7.405 -10.561 0.742) 12.920 15.725 ( -5.512 -8.157 0.395) 9.853 15.751 ( -5.031 -6.777 0.523) 8.457 15.823 ( -4.299 -4.063 0.164) 5.918 15.864 ( -5.495 -6.401 1.871) 8.641 15.890 ( -3.304 -8.188 -1.133) 8.902 16.024 ( -3.358 -2.552 -1.305) 4.415 16.033 ( -3.106 -3.696 0.810) 4.896 16.082 ( -4.675 -4.784 1.425) 6.839 16.244 ( -5.714 -8.020 -1.186) 9.919 16.374 ( -4.443 -5.437 -0.122) 7.023 16.389 ( -3.734 -6.189 -0.015) 7.229 16.473 ( -4.488 -3.746 0.068) 5.846 18.047 ( -1.068 0.344 -0.031) 1.123 18.180 ( 0.233 -2.235 -0.170) 2.254 18.250 ( -1.507 -1.291 -0.153) 1.990 18.364 ( 0.416 0.879 0.506) 1.096 18.405 ( -0.266 -0.065 0.055) 0.279 18.505 ( -2.040 -1.826 0.019) 2.738 18.593 ( 0.738 0.494 -0.009) 0.889 19.194 ( -8.232 -9.458 -0.310) 12.543 19.434 ( -0.469 -0.681 0.002) 0.826 19.745 ( -5.735 -6.583 0.030) 8.731 20.197 ( -4.761 -5.399 -0.088) 7.199 20.407 ( -8.328 -9.985 -0.037) 13.002 21.052 ( 1.375 2.343 0.002) 2.717 21.400 ( 2.921 2.471 0.008) 3.825 22.011 ( 0.593 0.356 -0.035) 0.693 22.284 ( 3.463 3.963 -0.004) 5.263 ======================= Grid point 12 (8/31) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 13.901 -2.658 14.652) 20.371 1.321 ( -11.487 3.949 3.942) 12.770 1.583 ( -6.273 -6.743 -7.716) 12.015 1.745 ( -2.523 -1.169 -1.898) 3.367 2.257 ( 3.289 0.510 8.619) 9.239 2.485 ( 4.080 12.078 8.312) 15.218 2.573 ( 1.550 14.939 -1.671) 15.112 2.679 ( -1.729 -7.152 -10.328) 12.681 2.929 ( 1.337 4.799 -1.010) 5.083 3.100 ( -0.077 7.521 -1.024) 7.590 3.199 ( 2.939 1.028 -4.844) 5.758 3.326 ( 0.780 5.655 -4.453) 7.240 3.453 ( 2.745 10.670 0.663) 11.038 3.589 ( -4.761 7.199 -6.438) 10.768 3.712 ( -3.252 0.860 3.645) 4.960 3.833 ( 9.792 -4.911 8.199) 13.683 4.009 ( 11.579 -1.286 -2.518) 11.919 4.174 ( 6.818 -7.618 -6.850) 12.306 4.280 ( 1.237 -0.422 3.144) 3.405 4.411 ( 5.882 7.943 1.153) 9.951 4.528 ( 2.796 -3.852 0.226) 4.765 4.701 ( 6.945 3.333 6.999) 10.408 4.810 ( 0.629 9.833 -2.082) 10.071 4.905 ( 2.956 9.513 2.138) 10.189 5.065 ( 8.860 6.584 -6.341) 12.730 5.113 ( 3.992 3.628 3.717) 6.550 5.298 ( 0.555 1.065 -4.754) 4.903 5.386 ( 5.957 5.809 2.030) 8.564 5.453 ( 3.377 7.060 3.085) 8.412 5.501 ( 8.798 10.569 5.270) 14.727 5.632 ( -0.093 2.139 1.519) 2.625 5.753 ( -0.639 8.090 4.930) 9.495 5.907 ( 5.506 0.848 -8.031) 9.774 5.986 ( 4.819 1.621 -3.582) 6.219 6.084 ( 5.931 7.236 -2.937) 9.806 6.188 ( -0.012 -4.193 1.531) 4.464 6.298 ( 4.664 4.517 0.947) 6.561 6.446 ( -0.178 -3.212 -0.859) 3.330 6.776 ( -12.076 -14.084 0.019) 18.552 6.843 ( -10.415 -9.766 3.314) 14.657 7.083 ( -11.146 -8.564 0.848) 14.082 7.173 ( -12.149 -9.360 -2.990) 15.625 7.322 ( -2.461 -5.436 -1.080) 6.064 7.694 ( 2.913 2.559 2.041) 4.382 7.901 ( 3.658 4.447 -0.178) 5.761 8.386 ( -8.040 -9.246 -1.981) 12.411 9.176 ( 2.154 0.343 3.163) 3.842 9.434 ( -6.970 -7.061 -1.858) 10.094 11.083 ( -1.275 1.932 -0.264) 2.329 11.206 ( -2.464 -0.472 0.170) 2.514 11.543 ( 2.538 2.554 3.756) 5.203 11.581 ( -3.388 3.651 1.709) 5.266 11.789 ( -1.380 -0.841 -6.072) 6.284 11.806 ( 2.523 1.236 -5.484) 6.162 11.918 ( -1.580 1.557 -1.377) 2.611 12.020 ( 2.417 -4.132 7.458) 8.862 12.109 ( 3.899 -0.106 0.752) 3.973 12.272 ( -3.139 5.196 -1.575) 6.271 12.312 ( 0.384 3.151 1.217) 3.399 12.417 ( 2.819 0.764 -2.034) 3.559 12.538 ( 1.534 0.341 0.513) 1.654 12.573 ( 0.133 0.262 2.554) 2.571 12.642 ( -0.928 1.187 -0.445) 1.571 12.701 ( -0.475 -1.968 -1.623) 2.594 12.750 ( -3.503 -1.232 -1.591) 4.040 12.786 ( -1.298 -2.879 0.655) 3.225 12.847 ( 0.197 -3.540 0.929) 3.665 12.872 ( 0.661 -2.365 -0.717) 2.558 12.917 ( 5.488 1.402 1.530) 5.867 13.015 ( 2.749 -1.607 0.650) 3.250 13.096 ( 5.947 0.557 -0.428) 5.988 13.162 ( 1.407 1.472 -3.390) 3.955 13.259 ( -0.521 3.559 4.543) 5.795 13.478 ( 4.069 7.711 4.454) 9.791 13.709 ( 6.460 -4.486 -5.541) 9.621 13.825 ( 1.250 -0.424 0.356) 1.367 13.946 ( 2.689 0.670 0.437) 2.805 13.969 ( 3.447 4.546 0.126) 5.706 14.052 ( 3.558 9.731 1.367) 10.451 14.183 ( 7.353 9.777 -0.537) 12.245 14.265 ( 3.564 12.458 5.526) 14.087 14.418 ( -1.319 6.687 -6.295) 9.278 14.431 ( 4.546 8.025 -6.204) 11.116 14.657 ( 1.992 7.444 2.114) 7.991 14.830 ( 11.562 4.955 1.741) 12.698 14.845 ( 7.141 3.929 1.302) 8.254 14.932 ( 3.607 0.848 -1.186) 3.890 15.064 ( 0.872 3.406 0.497) 3.551 15.271 ( -12.949 -8.678 -0.078) 15.588 15.375 ( -7.671 -7.174 0.899) 10.541 15.405 ( -8.971 -9.154 -1.571) 12.913 15.463 ( -4.073 1.725 -0.504) 4.452 15.590 ( -2.906 -7.655 0.642) 8.213 15.601 ( -1.061 -7.088 -0.790) 7.210 15.665 ( -5.765 -6.560 1.512) 8.863 15.750 ( -2.599 -5.617 -0.006) 6.189 15.765 ( -1.377 -4.189 0.844) 4.489 15.915 ( -4.322 -3.462 2.043) 5.902 15.945 ( -3.716 -1.995 -0.663) 4.270 15.998 ( -1.655 -2.021 0.197) 2.619 16.107 ( -2.184 -4.883 -2.101) 5.747 16.181 ( -5.877 -6.817 -0.002) 9.001 16.329 ( -0.541 -2.867 0.455) 2.953 16.381 ( -2.889 -1.989 -0.228) 3.515 18.031 ( -1.254 0.739 -0.046) 1.456 18.168 ( 0.505 -1.427 -0.339) 1.552 18.215 ( -0.523 -1.759 -0.010) 1.835 18.364 ( -0.765 0.271 0.446) 0.926 18.404 ( -0.024 0.360 0.080) 0.370 18.454 ( -2.013 -0.997 0.023) 2.246 18.637 ( 3.329 1.595 0.001) 3.691 18.956 ( -8.306 -7.921 -0.265) 11.480 19.409 ( -0.723 -1.398 0.253) 1.594 19.609 ( -3.661 -3.590 -0.205) 5.131 20.087 ( -2.922 -2.640 0.044) 3.938 20.213 ( -4.493 -5.593 -0.079) 7.175 21.116 ( 1.504 3.880 -0.018) 4.161 21.451 ( 1.874 -0.464 0.019) 1.931 22.024 ( 0.610 -0.058 -0.031) 0.614 22.365 ( 2.109 2.104 0.002) 2.979 ======================= Grid point 13 (9/31) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 1.006 ( 2.790 -4.832 -0.000) 5.579 1.189 ( -3.371 5.839 0.000) 6.743 1.487 ( -0.626 1.084 -0.000) 1.252 1.721 ( 0.608 -1.054 0.000) 1.217 2.329 ( -0.108 0.187 -0.000) 0.216 2.530 ( 4.178 -7.237 -0.000) 8.356 2.621 ( 0.357 -0.618 0.000) 0.714 2.708 ( -9.817 17.003 -0.000) 19.634 2.935 ( -4.065 7.041 -0.000) 8.131 3.178 ( -3.874 6.710 -0.000) 7.747 3.185 ( -0.206 0.357 0.000) 0.412 3.453 ( -2.663 4.613 0.000) 5.326 3.459 ( -1.600 2.771 -0.000) 3.200 3.533 ( -5.478 9.488 -0.000) 10.956 3.694 ( -2.207 3.823 0.000) 4.414 3.909 ( 6.016 -10.421 -0.000) 12.033 4.033 ( 8.131 -14.083 0.000) 16.262 4.259 ( 4.772 -8.266 -0.000) 9.544 4.265 ( -1.807 3.129 0.000) 3.613 4.530 ( 2.056 -3.561 0.000) 4.111 4.591 ( 4.242 -7.348 -0.000) 8.485 4.757 ( -4.856 8.411 -0.000) 9.713 4.811 ( -5.282 9.148 0.000) 10.563 5.109 ( 0.001 -0.002 0.000) 0.002 5.169 ( -1.102 1.909 0.000) 2.204 5.228 ( -0.605 1.048 -0.000) 1.210 5.228 ( -0.990 1.715 0.000) 1.980 5.462 ( -2.476 4.289 -0.000) 4.952 5.550 ( -0.152 0.264 -0.000) 0.304 5.605 ( -2.558 4.430 -0.000) 5.115 5.662 ( -2.461 4.262 -0.000) 4.921 5.830 ( 0.490 -0.849 0.000) 0.981 5.842 ( -3.211 5.561 -0.000) 6.421 6.129 ( 2.572 -4.455 -0.000) 5.144 6.150 ( -0.217 0.376 0.000) 0.434 6.262 ( -0.754 1.306 0.000) 1.508 6.368 ( 3.028 -5.244 0.000) 6.056 6.375 ( 2.044 -3.539 -0.000) 4.087 6.569 ( 1.886 -3.266 0.000) 3.771 6.794 ( 0.527 -0.913 0.000) 1.054 6.853 ( -2.942 5.096 0.000) 5.885 6.938 ( 3.057 -5.296 -0.000) 6.115 7.269 ( 1.832 -3.174 -0.000) 3.664 7.743 ( -0.907 1.572 -0.000) 1.815 7.989 ( -1.350 2.338 -0.000) 2.700 8.232 ( 2.402 -4.160 0.000) 4.804 9.235 ( 0.832 -1.442 -0.000) 1.665 9.293 ( 0.828 -1.433 0.000) 1.655 11.082 ( -1.433 2.483 -0.000) 2.867 11.181 ( -0.615 1.065 -0.000) 1.230 11.558 ( -2.416 4.185 0.000) 4.833 11.613 ( -0.598 1.036 -0.000) 1.196 11.704 ( -0.413 0.715 0.000) 0.826 11.867 ( 1.207 -2.091 0.000) 2.414 11.934 ( -0.308 0.533 0.000) 0.615 12.039 ( 0.110 -0.191 -0.000) 0.220 12.119 ( 1.361 -2.357 0.000) 2.722 12.263 ( -2.850 4.936 0.000) 5.700 12.320 ( -3.172 5.494 -0.000) 6.344 12.502 ( 0.648 -1.122 0.000) 1.296 12.521 ( 1.040 -1.801 -0.000) 2.079 12.592 ( 0.493 -0.854 -0.000) 0.986 12.662 ( 0.089 -0.155 0.000) 0.178 12.674 ( 0.054 -0.094 0.000) 0.108 12.686 ( 0.608 -1.052 -0.000) 1.215 12.754 ( 1.200 -2.078 0.000) 2.400 12.806 ( 2.541 -4.401 0.000) 5.082 12.875 ( 0.145 -0.251 -0.000) 0.290 12.960 ( 0.540 -0.936 -0.000) 1.081 13.066 ( 2.271 -3.933 0.000) 4.541 13.135 ( 0.525 -0.909 0.000) 1.050 13.196 ( -0.212 0.368 0.000) 0.425 13.272 ( -1.298 2.247 -0.000) 2.595 13.549 ( -0.145 0.251 -0.000) 0.289 13.764 ( 4.477 -7.754 0.000) 8.953 13.820 ( 0.306 -0.529 -0.000) 0.611 13.930 ( 1.987 -3.442 0.000) 3.974 14.064 ( -1.612 2.791 0.000) 3.223 14.225 ( -7.159 12.400 -0.000) 14.318 14.263 ( -4.487 7.771 0.000) 8.973 14.333 ( -3.326 5.760 0.000) 6.652 14.432 ( -3.639 6.303 -0.000) 7.278 14.555 ( -0.875 1.515 0.000) 1.750 14.724 ( -1.715 2.971 0.000) 3.431 14.919 ( -0.677 1.172 0.000) 1.354 14.971 ( 0.733 -1.270 -0.000) 1.466 15.022 ( 1.191 -2.062 0.000) 2.381 15.095 ( -0.917 1.589 -0.000) 1.834 15.165 ( 3.488 -6.042 0.000) 6.976 15.178 ( -2.124 3.679 0.000) 4.248 15.215 ( 0.819 -1.419 -0.000) 1.639 15.439 ( -2.441 4.229 0.000) 4.883 15.520 ( 2.618 -4.535 0.000) 5.237 15.542 ( 3.032 -5.251 -0.000) 6.063 15.576 ( 2.502 -4.333 -0.000) 5.003 15.687 ( 2.983 -5.167 0.000) 5.966 15.749 ( -0.115 0.199 -0.000) 0.230 15.847 ( 0.138 -0.238 0.000) 0.275 15.893 ( 0.191 -0.330 0.000) 0.382 15.971 ( 0.746 -1.293 -0.000) 1.493 16.064 ( 0.562 -0.973 0.000) 1.123 16.091 ( 1.559 -2.700 0.000) 3.117 16.312 ( 0.021 -0.036 -0.000) 0.041 16.342 ( 1.095 -1.897 0.000) 2.190 18.023 ( -0.672 1.164 -0.000) 1.344 18.166 ( 0.446 -0.772 0.000) 0.891 18.201 ( 0.942 -1.632 -0.000) 1.884 18.356 ( -0.445 0.772 0.000) 0.891 18.411 ( -0.128 0.222 -0.000) 0.256 18.425 ( -0.283 0.489 -0.000) 0.565 18.724 ( 0.744 -1.289 -0.000) 1.488 18.790 ( 0.579 -1.003 0.000) 1.158 19.394 ( 0.483 -0.836 -0.000) 0.965 19.557 ( 0.334 -0.578 0.000) 0.668 20.048 ( 0.107 -0.185 0.000) 0.213 20.145 ( 1.036 -1.794 0.000) 2.072 21.153 ( -1.588 2.750 -0.000) 3.175 21.463 ( 1.156 -2.003 0.000) 2.313 22.029 ( 0.262 -0.453 0.000) 0.524 22.395 ( -0.215 0.372 -0.000) 0.430 ======================= Grid point 21 (10/31) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.696 ( 6.055 10.487 0.000) 12.109 1.494 ( -0.187 -0.325 0.000) 0.375 1.568 ( -5.610 -9.716 0.000) 11.219 1.771 ( -2.984 -5.169 0.000) 5.968 2.230 ( 0.152 0.264 0.000) 0.304 2.507 ( 3.979 6.892 0.000) 7.959 2.631 ( -4.632 -8.023 0.000) 9.265 2.687 ( 11.551 20.008 0.000) 23.103 2.947 ( 6.226 10.784 0.000) 12.452 3.140 ( 4.726 8.186 0.000) 9.453 3.253 ( 2.965 5.136 0.000) 5.930 3.306 ( 1.982 3.432 0.000) 3.963 3.478 ( 6.577 11.391 0.000) 13.154 3.677 ( 3.134 5.428 0.000) 6.268 3.704 ( 3.228 5.591 0.000) 6.456 3.740 ( 3.072 5.321 0.000) 6.145 3.893 ( -5.917 -10.249 0.000) 11.834 4.055 ( 0.189 0.327 0.000) 0.378 4.279 ( -2.988 -5.175 0.000) 5.975 4.416 ( 4.437 7.685 0.000) 8.874 4.458 ( 0.466 0.808 0.000) 0.932 4.600 ( 4.899 8.485 0.000) 9.798 4.834 ( 5.764 9.983 0.000) 11.527 4.993 ( 1.324 2.294 0.000) 2.649 5.017 ( 7.500 12.990 0.000) 15.000 5.102 ( 2.426 4.202 0.000) 4.852 5.275 ( 3.741 6.480 0.000) 7.482 5.356 ( 3.272 5.668 0.000) 6.545 5.471 ( 7.208 12.484 0.000) 14.416 5.496 ( 4.479 7.758 0.000) 8.958 5.635 ( 3.385 5.863 0.000) 6.770 5.748 ( 2.307 3.996 0.000) 4.614 5.913 ( 5.340 9.249 0.000) 10.679 5.990 ( -0.734 -1.272 0.000) 1.469 6.030 ( 4.234 7.334 0.000) 8.468 6.185 ( -2.500 -4.331 0.000) 5.001 6.233 ( 4.592 7.954 0.000) 9.184 6.450 ( -3.838 -6.648 0.000) 7.676 6.816 ( -11.142 -19.299 0.000) 22.284 6.880 ( -6.683 -11.576 0.000) 13.366 7.130 ( -7.121 -12.334 0.000) 14.242 7.271 ( -6.646 -11.511 0.000) 13.292 7.289 ( -3.671 -6.358 0.000) 7.342 7.678 ( 2.243 3.884 0.000) 4.485 7.893 ( 2.781 4.816 0.000) 5.561 8.410 ( -6.769 -11.725 0.000) 13.538 9.157 ( 0.171 0.296 0.000) 0.342 9.460 ( -5.184 -8.980 0.000) 10.369 11.110 ( 0.761 1.317 0.000) 1.521 11.229 ( -1.015 -1.758 0.000) 2.030 11.533 ( 1.865 3.230 0.000) 3.729 11.679 ( 0.333 0.577 0.000) 0.667 11.710 ( 3.220 5.576 0.000) 6.439 11.872 ( -0.944 -1.635 0.000) 1.888 11.929 ( -3.016 -5.224 0.000) 6.032 11.959 ( 0.144 0.250 0.000) 0.289 12.060 ( 3.053 5.287 0.000) 6.105 12.305 ( 3.018 5.228 0.000) 6.037 12.362 ( 0.810 1.403 0.000) 1.620 12.387 ( 2.573 4.456 0.000) 5.146 12.535 ( -0.703 -1.217 0.000) 1.406 12.579 ( -2.078 -3.599 0.000) 4.156 12.653 ( -0.027 -0.047 0.000) 0.054 12.713 ( -0.443 -0.767 0.000) 0.886 12.767 ( 0.243 0.421 0.000) 0.486 12.785 ( -2.680 -4.642 0.000) 5.360 12.822 ( -0.699 -1.210 0.000) 1.398 12.822 ( -1.191 -2.062 0.000) 2.381 12.874 ( 1.308 2.266 0.000) 2.617 12.988 ( -1.474 -2.553 0.000) 2.948 13.027 ( 2.931 5.077 0.000) 5.862 13.155 ( 1.816 3.146 0.000) 3.632 13.292 ( 2.211 3.829 0.000) 4.421 13.515 ( 5.053 8.752 0.000) 10.106 13.586 ( -1.891 -3.275 0.000) 3.782 13.819 ( 0.735 1.274 0.000) 1.471 13.924 ( -1.266 -2.193 0.000) 2.532 13.963 ( 4.965 8.599 0.000) 9.929 14.081 ( 5.034 8.719 0.000) 10.068 14.154 ( 9.253 16.026 0.000) 18.505 14.328 ( 6.610 11.449 0.000) 13.220 14.350 ( 6.163 10.675 0.000) 12.326 14.582 ( 4.927 8.534 0.000) 9.855 14.676 ( 4.255 7.370 0.000) 8.510 14.728 ( 4.209 7.290 0.000) 8.418 14.767 ( 3.946 6.835 0.000) 7.892 14.911 ( 0.230 0.398 0.000) 0.459 15.071 ( 2.011 3.483 0.000) 4.022 15.372 ( -8.057 -13.955 0.000) 16.114 15.391 ( -5.204 -9.013 0.000) 10.408 15.438 ( -5.508 -9.540 0.000) 11.016 15.521 ( -1.027 -1.778 0.000) 2.053 15.544 ( -4.765 -8.253 0.000) 9.530 15.589 ( -4.203 -7.281 0.000) 8.407 15.693 ( -5.268 -9.125 0.000) 10.536 15.710 ( -4.231 -7.328 0.000) 8.462 15.775 ( -1.766 -3.059 0.000) 3.532 15.935 ( -2.724 -4.719 0.000) 5.449 15.968 ( -2.473 -4.284 0.000) 4.946 16.005 ( -1.690 -2.927 0.000) 3.380 16.094 ( -3.337 -5.780 0.000) 6.674 16.200 ( -5.251 -9.095 0.000) 10.502 16.313 ( -1.505 -2.606 0.000) 3.009 16.400 ( -2.175 -3.767 0.000) 4.350 18.052 ( 0.032 0.055 0.000) 0.064 18.148 ( -0.445 -0.772 0.000) 0.891 18.212 ( -1.242 -2.151 0.000) 2.484 18.373 ( -0.004 -0.008 0.000) 0.009 18.406 ( 0.116 0.202 0.000) 0.233 18.469 ( -0.996 -1.724 0.000) 1.991 18.614 ( 1.023 1.773 0.000) 2.047 18.990 ( -5.911 -10.238 0.000) 11.822 19.408 ( -0.980 -1.697 0.000) 1.959 19.624 ( -2.942 -5.096 0.000) 5.884 20.101 ( -2.205 -3.819 0.000) 4.410 20.224 ( -4.408 -7.634 0.000) 8.815 21.126 ( 2.685 4.650 0.000) 5.369 21.427 ( 0.095 0.164 0.000) 0.190 22.017 ( 0.123 0.214 0.000) 0.247 22.357 ( 1.737 3.009 0.000) 3.474 ======================= Grid point 22 (11/31) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 6.395 3.125 2.492) 7.541 1.372 ( -9.203 3.604 3.274) 10.412 1.504 ( 0.455 -1.679 -4.618) 4.935 1.679 ( -0.334 -5.403 0.411) 5.429 2.287 ( 5.283 2.191 4.625) 7.355 2.448 ( -5.186 -8.949 -5.785) 11.851 2.590 ( 2.040 0.199 2.011) 2.871 3.010 ( 0.451 18.919 -0.372) 18.928 3.123 ( -0.749 12.340 2.123) 12.544 3.233 ( -7.097 4.155 -3.234) 8.837 3.338 ( 1.664 14.724 -0.247) 14.820 3.432 ( 6.788 4.039 -4.124) 8.911 3.597 ( -0.702 -2.788 7.473) 8.007 3.650 ( -5.127 -1.567 -1.148) 5.482 3.722 ( 2.198 -5.259 3.116) 6.496 3.788 ( 1.411 2.381 -0.608) 2.834 3.800 ( -0.365 -1.695 -5.229) 5.509 4.137 ( 1.694 -1.732 1.811) 3.025 4.233 ( 7.932 -3.212 -1.500) 8.688 4.396 ( -0.648 -9.936 0.661) 9.979 4.464 ( 1.164 -2.947 -0.336) 3.186 4.910 ( 3.524 16.704 -0.268) 17.073 4.938 ( -0.645 2.975 0.406) 3.071 5.113 ( 7.423 4.842 -3.883) 9.676 5.139 ( 1.277 8.088 4.916) 9.550 5.192 ( 3.172 1.916 -2.084) 4.252 5.356 ( -5.151 1.523 1.497) 5.576 5.500 ( 5.013 4.065 0.240) 6.459 5.587 ( -2.640 6.998 1.694) 7.669 5.697 ( -2.045 5.904 -1.533) 6.434 5.738 ( 4.961 12.511 2.598) 13.707 5.806 ( 0.935 -2.552 1.473) 3.091 5.974 ( 6.833 -1.540 -4.150) 8.141 5.989 ( -2.083 2.621 -1.248) 3.573 6.134 ( 3.263 -0.011 3.363) 4.685 6.195 ( 1.110 4.570 -4.143) 6.268 6.315 ( -4.209 -3.769 1.065) 5.749 6.412 ( -7.821 -14.042 -1.842) 16.178 6.452 ( 7.276 -0.745 2.358) 7.685 6.769 ( 1.366 1.013 -0.391) 1.745 6.851 ( -6.235 -13.733 1.718) 15.180 7.025 ( -10.641 -4.060 -0.657) 11.408 7.190 ( 0.642 -7.494 -0.695) 7.553 7.779 ( 1.876 6.347 0.364) 6.628 8.004 ( 3.526 4.725 0.820) 5.952 8.180 ( -5.264 -10.846 -1.222) 12.118 9.184 ( 2.536 0.580 1.405) 2.957 9.296 ( -4.020 -6.084 -1.111) 7.377 11.133 ( -0.630 2.737 -0.096) 2.810 11.200 ( -0.838 -0.431 0.082) 0.946 11.608 ( 2.464 3.895 1.703) 4.913 11.668 ( -3.701 3.784 0.729) 5.343 11.767 ( -2.462 -0.303 -3.780) 4.521 11.799 ( -0.240 -2.087 -1.100) 2.371 11.905 ( 2.907 -3.879 1.959) 5.228 12.009 ( 3.061 3.262 0.050) 4.474 12.159 ( -1.255 5.726 1.003) 5.947 12.347 ( 0.591 1.124 -2.133) 2.483 12.412 ( -1.389 5.353 3.683) 6.644 12.461 ( 0.899 4.192 -2.115) 4.781 12.499 ( 0.389 -3.999 -0.562) 4.056 12.566 ( 2.725 0.485 0.882) 2.905 12.638 ( -0.114 -2.665 -0.576) 2.729 12.670 ( -2.920 -4.772 -1.089) 5.700 12.696 ( -1.346 1.077 -0.503) 1.796 12.719 ( -2.250 -4.544 0.627) 5.109 12.739 ( -0.255 -3.905 0.866) 4.008 12.855 ( 2.774 -0.852 0.928) 3.047 12.915 ( 1.592 -1.527 -0.185) 2.214 12.991 ( 2.540 -0.272 0.010) 2.554 13.113 ( 2.092 0.838 -1.452) 2.681 13.169 ( -0.074 -2.227 1.303) 2.581 13.348 ( -1.679 5.101 -0.353) 5.382 13.547 ( 0.462 0.276 2.396) 2.456 13.645 ( 3.710 -1.150 -2.031) 4.383 13.820 ( -0.750 0.104 -0.014) 0.758 13.861 ( 1.022 -3.871 -0.063) 4.004 14.105 ( 0.971 3.907 -0.165) 4.029 14.333 ( 7.140 17.166 2.286) 18.732 14.440 ( 2.268 14.794 -0.963) 14.998 14.509 ( 0.262 10.372 1.196) 10.444 14.544 ( 1.744 6.482 -1.916) 6.981 14.617 ( -7.881 8.512 -3.376) 12.081 14.765 ( -0.546 1.665 -0.248) 1.769 14.872 ( 4.807 0.028 0.647) 4.851 14.896 ( 11.528 -0.463 1.714) 11.664 14.973 ( 4.189 2.356 4.087) 6.309 15.074 ( -10.521 -9.639 -2.141) 14.429 15.158 ( 0.666 0.315 -0.612) 0.958 15.228 ( -8.531 -5.734 -4.379) 11.173 15.250 ( -0.662 -0.681 2.496) 2.671 15.409 ( 0.814 -9.796 1.485) 9.941 15.436 ( 0.459 -4.893 -0.287) 4.923 15.520 ( -3.096 -3.730 0.319) 4.858 15.545 ( -4.061 -2.877 -1.059) 5.089 15.597 ( 0.783 -5.103 0.604) 5.198 15.741 ( 0.411 -0.282 0.159) 0.524 15.845 ( -3.090 -4.198 2.002) 5.584 15.877 ( -0.567 -4.208 -1.565) 4.526 15.960 ( -0.798 -1.232 -0.178) 1.478 16.035 ( 0.451 -1.961 -0.655) 2.116 16.064 ( -2.059 -4.020 0.341) 4.529 16.288 ( 1.132 -1.236 0.316) 1.706 16.327 ( -1.949 -2.985 -0.242) 3.573 18.050 ( -0.746 0.965 -0.016) 1.220 18.146 ( 0.769 -0.611 -0.071) 0.985 18.175 ( -0.345 -1.902 0.027) 1.933 18.370 ( -0.325 0.244 0.053) 0.409 18.414 ( 0.217 0.642 0.010) 0.678 18.439 ( -0.974 -0.588 0.029) 1.138 18.670 ( 3.326 1.729 0.009) 3.748 18.807 ( -4.734 -6.384 -0.060) 7.948 19.380 ( -0.215 -1.266 0.066) 1.286 19.551 ( -1.059 -1.986 -0.060) 2.251 20.052 ( -0.828 -0.756 0.026) 1.122 20.116 ( -1.120 -3.909 -0.025) 4.066 21.213 ( 0.363 5.477 -0.006) 5.489 21.412 ( 0.664 -3.319 0.006) 3.385 22.019 ( 0.228 -0.268 -0.005) 0.351 22.399 ( 0.589 1.141 0.001) 1.284 ======================= Grid point 31 (12/31) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -0.000 -0.000 0.000) 0.000 1.435 ( -0.000 -0.000 0.000) 0.000 1.546 ( -3.331 -5.769 0.000) 6.661 1.546 ( 3.331 5.769 0.000) 6.661 2.330 ( -1.306 -2.262 0.000) 2.612 2.330 ( 1.306 2.262 0.000) 2.612 2.588 ( -0.000 -0.000 0.000) 0.000 3.251 ( -1.083 -1.875 0.000) 2.165 3.251 ( 1.083 1.875 0.000) 2.165 3.356 ( -0.000 -0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 3.463 ( -1.092 -1.891 0.000) 2.184 3.463 ( 1.092 1.891 0.000) 2.184 3.658 ( -2.037 -3.529 0.000) 4.074 3.658 ( 2.037 3.529 0.000) 4.074 3.855 ( -0.346 -0.600 0.000) 0.692 3.855 ( 0.346 0.600 0.000) 0.692 4.032 ( -0.000 -0.000 0.000) 0.000 4.238 ( -1.875 -3.248 0.000) 3.751 4.238 ( 1.875 3.248 0.000) 3.751 4.425 ( -0.000 -0.000 0.000) 0.000 4.957 ( -0.000 -0.000 0.000) 0.000 5.136 ( -0.380 -0.659 0.000) 0.761 5.136 ( 0.380 0.659 0.000) 0.761 5.236 ( -0.000 -0.000 0.000) 0.000 5.287 ( -2.452 -4.247 0.000) 4.904 5.287 ( 2.452 4.247 0.000) 4.904 5.551 ( -0.000 -0.000 0.000) 0.000 5.722 ( -2.753 -4.768 0.000) 5.505 5.722 ( 2.753 4.768 0.000) 5.505 5.832 ( -3.980 -6.893 0.000) 7.960 5.832 ( 3.980 6.893 0.000) 7.960 5.975 ( -0.000 -0.000 0.000) 0.000 6.071 ( -1.142 -1.977 0.000) 2.283 6.071 ( 1.142 1.977 0.000) 2.283 6.125 ( -0.000 -0.000 0.000) 0.000 6.251 ( -0.000 -0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.573 ( -5.590 -9.683 0.000) 11.180 6.573 ( 5.590 9.683 0.000) 11.180 6.805 ( -0.000 -0.000 0.000) 0.000 7.045 ( -2.845 -4.927 0.000) 5.690 7.045 ( 2.845 4.927 0.000) 5.690 7.948 ( -4.955 -8.583 0.000) 9.910 7.948 ( 4.955 8.583 0.000) 9.910 8.073 ( -0.000 -0.000 0.000) 0.000 9.210 ( -1.221 -2.115 0.000) 2.442 9.210 ( 1.221 2.115 0.000) 2.442 11.180 ( -0.853 -1.478 0.000) 1.706 11.180 ( 0.853 1.478 0.000) 1.706 11.689 ( -0.000 -0.000 0.000) 0.000 11.703 ( -1.440 -2.495 0.000) 2.880 11.703 ( 1.440 2.495 0.000) 2.880 11.834 ( -1.757 -3.043 0.000) 3.514 11.834 ( 1.757 3.043 0.000) 3.514 12.041 ( -0.000 -0.000 0.000) 0.000 12.306 ( -0.000 -0.000 0.000) 0.000 12.348 ( -1.243 -2.153 0.000) 2.486 12.348 ( 1.243 2.153 0.000) 2.486 12.540 ( -0.795 -1.377 0.000) 1.590 12.540 ( 0.795 1.377 0.000) 1.590 12.563 ( 0.000 0.000 0.000) 0.000 12.604 ( -0.923 -1.600 0.000) 1.847 12.604 ( 0.923 1.600 0.000) 1.847 12.608 ( -0.000 -0.000 0.000) 0.000 12.714 ( -0.000 -0.000 0.000) 0.000 12.730 ( -0.000 -0.000 0.000) 0.000 12.861 ( -1.219 -2.111 0.000) 2.438 12.861 ( 1.219 2.111 0.000) 2.438 12.994 ( -0.000 -0.000 0.000) 0.000 13.123 ( -0.032 -0.056 0.000) 0.064 13.123 ( 0.032 0.056 0.000) 0.064 13.412 ( -0.000 -0.000 0.000) 0.000 13.590 ( -1.932 -3.346 0.000) 3.864 13.590 ( 1.932 3.346 0.000) 3.864 13.823 ( -0.144 -0.249 0.000) 0.287 13.823 ( 0.144 0.249 0.000) 0.287 14.141 ( -0.000 -0.000 0.000) 0.000 14.622 ( -1.002 -1.736 0.000) 2.004 14.622 ( 1.002 1.736 0.000) 2.004 14.634 ( -0.000 -0.000 0.000) 0.000 14.724 ( -0.766 -1.326 0.000) 1.531 14.724 ( 0.766 1.326 0.000) 1.531 14.748 ( -0.000 -0.000 0.000) 0.000 14.755 ( -3.773 -6.535 0.000) 7.546 14.755 ( 3.773 6.535 0.000) 7.546 14.989 ( -0.000 -0.000 0.000) 0.000 15.055 ( -2.748 -4.760 0.000) 5.496 15.055 ( 2.748 4.760 0.000) 5.496 15.236 ( -2.860 -4.954 0.000) 5.720 15.236 ( 2.860 4.954 0.000) 5.720 15.354 ( -0.000 -0.000 0.000) 0.000 15.394 ( -0.000 -0.000 0.000) 0.000 15.442 ( -0.170 -0.295 0.000) 0.341 15.442 ( 0.170 0.295 0.000) 0.341 15.597 ( -0.000 -0.000 0.000) 0.000 15.773 ( -1.607 -2.783 0.000) 3.214 15.773 ( 1.607 2.783 0.000) 3.214 15.803 ( -0.000 -0.000 0.000) 0.000 15.955 ( -0.000 -0.000 0.000) 0.000 16.022 ( -0.290 -0.502 0.000) 0.580 16.022 ( 0.290 0.502 0.000) 0.580 16.283 ( -0.484 -0.839 0.000) 0.968 16.283 ( 0.484 0.839 0.000) 0.968 18.061 ( -0.000 -0.000 0.000) 0.000 18.147 ( -0.381 -0.660 0.000) 0.762 18.147 ( 0.381 0.660 0.000) 0.762 18.372 ( -0.000 -0.000 0.000) 0.000 18.427 ( -0.303 -0.525 0.000) 0.606 18.427 ( 0.303 0.525 0.000) 0.606 18.713 ( -1.511 -2.616 0.000) 3.021 18.713 ( 1.511 2.616 0.000) 3.021 19.366 ( -0.000 -0.000 0.000) 0.000 19.531 ( -0.000 -0.000 0.000) 0.000 20.060 ( -0.799 -1.383 0.000) 1.597 20.060 ( 0.799 1.383 0.000) 1.597 21.324 ( -2.629 -4.554 0.000) 5.259 21.324 ( 2.629 4.554 0.000) 5.259 22.016 ( -0.000 -0.000 0.000) 0.000 22.410 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/31) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 30.689) 30.689 0.674 ( -0.000 0.000 30.689) 30.689 1.285 ( 0.000 -0.000 -25.526) 25.526 1.285 ( 0.000 0.000 -25.526) 25.526 1.372 ( 0.000 -0.000 62.157) 62.157 2.237 ( 0.000 -0.000 6.172) 6.172 2.237 ( 0.000 0.000 6.172) 6.172 2.535 ( 0.000 0.000 -0.100) 0.100 2.571 ( 0.000 -0.000 0.120) 0.120 2.729 ( 0.000 0.000 -56.952) 56.952 2.795 ( 0.000 -0.000 8.835) 8.835 2.795 ( 0.000 0.000 8.835) 8.835 2.881 ( -0.000 0.000 -0.022) 0.022 3.050 ( 0.000 -0.000 -10.354) 10.354 3.050 ( 0.000 0.000 -10.354) 10.354 3.292 ( 0.000 0.000 0.273) 0.273 3.292 ( 0.000 -0.000 0.273) 0.273 4.181 ( 0.000 -0.000 -1.633) 1.633 4.181 ( 0.000 0.000 -1.633) 1.633 4.559 ( 0.000 -0.000 9.793) 9.793 4.559 ( -0.000 0.000 9.793) 9.793 4.560 ( 0.000 -0.000 8.940) 8.940 4.763 ( 0.000 -0.000 -3.946) 3.946 4.763 ( 0.000 0.000 -3.946) 3.946 4.806 ( 0.000 0.000 6.582) 6.582 4.838 ( 0.000 -0.000 -6.498) 6.498 4.838 ( -0.000 0.000 -6.498) 6.498 5.045 ( 0.000 -0.000 20.598) 20.598 5.131 ( 0.000 -0.000 -7.448) 7.448 5.143 ( 0.000 -0.000 -0.242) 0.242 5.143 ( 0.000 0.000 -0.242) 0.242 5.372 ( 0.000 0.000 6.173) 6.173 5.372 ( 0.000 -0.000 6.173) 6.173 5.421 ( 0.000 -0.000 -6.238) 6.238 5.874 ( 0.000 -0.000 -2.796) 2.796 5.874 ( 0.000 0.000 -2.796) 2.796 6.717 ( 0.000 0.000 -7.149) 7.149 6.888 ( 0.000 -0.000 -0.530) 0.530 6.888 ( 0.000 0.000 -0.530) 0.530 7.545 ( 0.000 0.000 0.778) 0.778 7.687 ( 0.000 -0.000 3.627) 3.627 7.687 ( 0.000 0.000 3.627) 3.627 7.823 ( 0.000 -0.000 -3.051) 3.051 7.823 ( 0.000 0.000 -3.051) 3.051 8.090 ( 0.000 -0.000 0.486) 0.486 8.876 ( 0.000 -0.000 -6.006) 6.006 9.511 ( 0.000 0.000 15.293) 15.293 9.843 ( 0.000 -0.000 -8.983) 8.983 11.133 ( 0.000 -0.000 2.641) 2.641 11.343 ( 0.000 0.000 -4.283) 4.283 11.391 ( 0.000 -0.000 4.706) 4.706 11.391 ( 0.000 0.000 4.706) 4.706 11.728 ( 0.000 -0.000 -3.912) 3.912 11.728 ( 0.000 0.000 -3.912) 3.912 11.880 ( 0.000 -0.000 2.278) 2.278 12.024 ( 0.000 -0.000 0.472) 0.472 12.024 ( 0.000 0.000 0.472) 0.472 12.270 ( 0.000 -0.000 0.096) 0.096 12.270 ( 0.000 0.000 0.096) 0.096 12.333 ( 0.000 -0.000 -0.299) 0.299 12.333 ( 0.000 0.000 -0.299) 0.299 12.422 ( 0.000 0.000 0.252) 0.252 12.422 ( 0.000 0.000 0.252) 0.252 12.515 ( -0.000 -0.000 -0.359) 0.359 12.515 ( 0.000 0.000 -0.359) 0.359 12.532 ( 0.000 0.000 -0.747) 0.747 12.743 ( 0.000 -0.000 0.288) 0.288 12.842 ( 0.000 -0.000 -2.155) 2.155 12.842 ( 0.000 0.000 -2.155) 2.155 13.157 ( 0.000 0.000 -0.167) 0.167 13.157 ( 0.000 0.000 -0.167) 0.167 13.186 ( 0.000 0.000 0.114) 0.114 13.202 ( 0.000 -0.000 -0.914) 0.914 13.202 ( 0.000 0.000 -0.914) 0.914 13.428 ( 0.000 -0.000 6.705) 6.705 13.428 ( 0.000 0.000 6.705) 6.705 13.519 ( 0.000 0.000 -0.349) 0.349 13.519 ( 0.000 0.000 -0.349) 0.349 13.648 ( 0.000 -0.000 -7.092) 7.092 13.648 ( 0.000 0.000 -7.092) 7.092 13.950 ( 0.000 -0.000 -0.003) 0.003 13.995 ( 0.000 0.000 2.996) 2.996 13.995 ( 0.000 0.000 2.996) 2.996 14.149 ( 0.000 0.000 -0.946) 0.946 14.212 ( 0.000 0.000 0.242) 0.242 14.405 ( 0.000 -0.000 0.298) 0.298 15.121 ( 0.000 -0.000 0.149) 0.149 15.121 ( 0.000 0.000 0.149) 0.149 15.776 ( 0.000 -0.000 1.680) 1.680 15.870 ( 0.000 0.000 -0.020) 0.020 15.938 ( -0.000 -0.000 -0.439) 0.439 15.938 ( 0.000 0.000 -0.439) 0.439 15.994 ( 0.000 -0.000 0.514) 0.514 15.994 ( 0.000 0.000 0.514) 0.514 16.086 ( 0.000 0.000 -0.701) 0.701 16.086 ( 0.000 0.000 -0.701) 0.701 16.174 ( 0.000 -0.000 0.703) 0.703 16.174 ( 0.000 0.000 0.703) 0.703 16.192 ( 0.000 -0.000 0.510) 0.510 16.360 ( 0.000 0.000 -3.573) 3.573 16.502 ( 0.000 0.000 -0.054) 0.054 16.502 ( -0.000 0.000 -0.054) 0.054 16.784 ( 0.000 -0.000 -0.261) 0.261 16.912 ( 0.000 -0.000 1.872) 1.872 18.067 ( 0.000 0.000 0.049) 0.049 18.067 ( 0.000 0.000 0.049) 0.049 18.285 ( 0.000 -0.000 -0.071) 0.071 18.285 ( 0.000 0.000 -0.071) 0.071 18.421 ( 0.000 0.000 0.034) 0.034 18.421 ( 0.000 0.000 0.034) 0.034 18.604 ( 0.000 -0.000 -0.006) 0.006 18.604 ( 0.000 0.000 -0.006) 0.006 19.578 ( 0.000 0.000 -0.346) 0.346 20.229 ( 0.000 0.000 0.622) 0.622 20.954 ( 0.000 -0.000 -0.667) 0.667 21.011 ( 0.000 0.000 0.231) 0.231 21.153 ( 0.000 -0.000 -0.029) 0.029 21.166 ( 0.000 0.000 0.114) 0.114 21.994 ( 0.000 -0.000 0.062) 0.062 22.061 ( 0.000 0.000 -0.038) 0.038 ======================= Grid point 92 (14/31) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.885 ( 18.504 10.683 18.196) 28.064 1.008 ( 14.825 8.559 22.055) 27.919 1.225 ( 3.628 2.095 -23.370) 23.743 1.523 ( 7.551 4.359 -4.690) 9.900 1.683 ( 23.857 13.774 21.882) 35.181 2.210 ( -3.371 -1.946 2.868) 4.835 2.348 ( 11.903 6.872 9.349) 16.623 2.480 ( -2.845 -1.643 0.857) 3.395 2.604 ( 1.947 1.124 -0.410) 2.285 2.664 ( 3.196 1.845 -5.412) 6.551 2.886 ( 3.141 1.813 4.302) 5.627 2.900 ( 1.744 1.007 -20.764) 20.862 2.944 ( 6.757 3.901 0.936) 7.858 3.096 ( 6.380 3.683 -3.722) 8.254 3.195 ( 11.630 6.715 -21.520) 25.367 3.337 ( 3.928 2.268 2.126) 5.009 3.377 ( 6.130 3.539 -2.444) 7.488 4.185 ( -0.036 -0.021 -2.689) 2.690 4.219 ( 2.578 1.488 -0.704) 3.059 4.487 ( -3.156 -1.822 8.314) 9.078 4.576 ( 1.640 0.947 8.061) 8.281 4.595 ( -10.239 -5.911 -2.832) 12.157 4.635 ( 2.597 1.499 9.108) 9.589 4.780 ( -0.288 -0.166 2.674) 2.695 4.820 ( 3.742 2.161 -0.514) 4.352 4.853 ( 2.263 1.307 6.369) 6.884 4.914 ( 3.397 1.961 -6.606) 7.682 5.022 ( 2.228 1.287 3.197) 4.104 5.099 ( 1.108 0.639 0.851) 1.536 5.111 ( -2.450 -1.414 -4.457) 5.279 5.263 ( 4.511 2.604 -5.189) 7.353 5.417 ( 5.321 3.072 10.202) 11.910 5.478 ( 7.516 4.339 1.285) 8.773 5.561 ( 8.281 4.781 -1.170) 9.634 5.872 ( 0.259 0.150 -2.343) 2.362 5.890 ( 1.310 0.756 -3.538) 3.847 6.606 ( -6.451 -3.725 -2.543) 7.871 6.839 ( -4.147 -2.394 -0.441) 4.809 7.030 ( 8.956 5.171 -0.092) 10.342 7.429 ( -6.422 -3.708 -2.551) 7.842 7.630 ( -5.344 -3.085 3.825) 7.260 7.643 ( -4.312 -2.490 3.812) 6.271 7.743 ( -6.363 -3.674 -3.369) 8.083 7.784 ( -3.907 -2.256 -3.349) 5.619 8.046 ( -3.271 -1.889 2.269) 4.406 8.801 ( -5.094 -2.941 -4.927) 7.673 9.471 ( -2.887 -1.667 15.254) 15.614 9.791 ( -4.244 -2.450 -8.960) 10.213 11.129 ( -0.455 -0.263 2.527) 2.581 11.315 ( -2.218 -1.281 -3.631) 4.444 11.426 ( 3.418 1.973 4.120) 5.706 11.448 ( 4.070 2.350 4.978) 6.846 11.748 ( 0.479 0.277 -2.206) 2.274 11.750 ( 1.100 0.635 -4.752) 4.919 11.864 ( -0.617 -0.356 0.520) 0.882 12.028 ( 0.787 0.454 0.338) 0.969 12.071 ( 3.191 1.842 0.775) 3.765 12.161 ( -5.370 -3.100 -0.226) 6.204 12.286 ( 1.022 0.590 -2.860) 3.094 12.341 ( -0.104 -0.060 1.425) 1.430 12.428 ( 7.006 4.045 0.771) 8.127 12.464 ( 1.856 1.072 -1.012) 2.371 12.496 ( 5.712 3.298 2.738) 7.142 12.524 ( 0.304 0.175 -0.498) 0.609 12.585 ( 2.751 1.588 -0.641) 3.240 12.632 ( 8.951 5.168 0.947) 10.379 12.765 ( 1.920 1.109 0.251) 2.232 12.869 ( 0.083 0.048 -1.155) 1.159 12.918 ( 3.708 2.141 8.384) 9.414 13.102 ( -4.713 -2.721 0.179) 5.445 13.120 ( -2.629 -1.518 -0.714) 3.119 13.127 ( -4.558 -2.631 -1.629) 5.509 13.167 ( -0.440 -0.254 -5.248) 5.273 13.243 ( 4.826 2.786 -2.403) 6.068 13.459 ( 1.835 1.060 8.350) 8.614 13.502 ( 6.550 3.781 1.606) 7.732 13.542 ( 1.774 1.024 -0.435) 2.094 13.580 ( 2.818 1.627 0.512) 3.294 13.615 ( 4.245 2.451 -4.686) 6.781 13.737 ( 5.024 2.900 -8.708) 10.463 13.989 ( 3.578 2.066 1.772) 4.495 14.021 ( 3.833 2.213 5.723) 7.235 14.171 ( 11.038 6.373 -0.761) 12.769 14.210 ( -0.903 -0.521 0.155) 1.054 14.247 ( 6.858 3.960 0.282) 7.924 14.430 ( 2.330 1.345 -0.401) 2.720 15.039 ( -5.165 -2.982 -1.786) 6.226 15.113 ( -0.658 -0.380 0.101) 0.766 15.574 ( -9.570 -5.525 14.225) 18.013 15.807 ( -3.729 -2.153 -3.750) 5.710 15.886 ( -4.193 -2.421 -0.195) 4.845 15.900 ( -3.636 -2.099 -2.584) 4.930 15.942 ( -4.234 -2.445 0.965) 4.983 15.965 ( -2.529 -1.460 0.406) 2.949 16.029 ( -3.758 -2.170 -1.643) 4.640 16.058 ( -2.480 -1.432 -0.957) 3.019 16.128 ( -3.013 -1.740 0.673) 3.544 16.133 ( -3.494 -2.017 0.866) 4.126 16.156 ( -4.449 -2.569 -3.016) 5.958 16.246 ( -5.583 -3.223 -3.076) 7.143 16.485 ( -1.421 -0.821 -0.078) 1.643 16.536 ( -0.920 -0.531 -0.687) 1.265 16.704 ( -7.043 -4.066 2.500) 8.508 16.749 ( -7.582 -4.377 2.770) 9.183 18.062 ( -0.466 -0.269 0.040) 0.540 18.197 ( 5.243 3.027 -2.614) 6.594 18.277 ( -0.650 -0.375 -0.057) 0.752 18.295 ( 0.579 0.334 0.334) 0.747 18.417 ( -0.294 -0.170 0.042) 0.342 18.587 ( -1.491 -0.861 -0.015) 1.722 18.598 ( -0.490 -0.283 -0.015) 0.566 18.904 ( 23.320 13.464 -14.099) 30.396 19.521 ( -4.790 -2.765 -0.255) 5.537 20.170 ( -5.677 -3.278 1.668) 6.764 20.661 ( -19.574 -11.301 8.582) 24.176 20.837 ( -9.662 -5.578 -1.656) 11.279 21.097 ( -3.545 -2.047 0.113) 4.095 21.221 ( 4.414 2.548 -0.085) 5.097 21.996 ( 0.239 0.138 0.153) 0.316 22.103 ( 3.509 2.026 -0.099) 4.054 ======================= Grid point 93 (15/31) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 1.184 ( 5.396 3.116 6.983) 9.359 1.225 ( 5.374 3.103 -0.595) 6.234 1.449 ( 10.661 6.155 -2.466) 12.554 1.491 ( -5.614 -3.241 -26.547) 27.327 2.142 ( -0.388 -0.224 1.747) 1.804 2.353 ( 27.914 16.116 18.397) 37.114 2.445 ( -0.224 -0.129 -2.506) 2.519 2.633 ( 1.077 0.622 1.420) 1.888 2.668 ( 1.883 1.087 16.483) 16.626 2.862 ( 20.055 11.579 -4.031) 23.505 2.974 ( 4.754 2.745 4.211) 6.918 2.990 ( 9.187 5.304 -3.234) 11.090 3.137 ( 8.137 4.698 2.290) 9.671 3.259 ( 6.451 3.724 0.276) 7.454 3.386 ( 1.942 1.121 5.486) 5.927 3.562 ( 9.293 5.366 -6.383) 12.486 3.602 ( 19.803 11.433 -27.176) 35.516 4.179 ( -0.500 -0.289 -3.922) 3.964 4.230 ( -1.650 -0.952 -4.766) 5.132 4.411 ( -3.148 -1.817 7.294) 8.149 4.455 ( 0.044 0.025 3.084) 3.084 4.644 ( 1.466 0.847 3.248) 3.663 4.679 ( 5.144 2.970 8.007) 9.970 4.801 ( 1.381 0.797 9.779) 9.909 4.929 ( 3.132 1.808 3.758) 5.216 4.951 ( 0.031 0.018 0.419) 0.420 4.980 ( 8.884 5.129 0.826) 10.292 5.093 ( 4.265 2.463 -8.002) 9.396 5.121 ( 5.831 3.367 -13.978) 15.515 5.198 ( 7.138 4.121 8.988) 12.195 5.415 ( 7.474 4.315 -8.600) 12.183 5.580 ( 8.290 4.786 12.361) 15.634 5.626 ( 4.726 2.728 0.862) 5.525 5.731 ( 5.058 2.920 -6.141) 8.474 5.910 ( 4.026 2.324 2.878) 5.467 5.961 ( 5.602 3.235 -4.771) 8.038 6.452 ( -6.892 -3.979 0.345) 7.965 6.700 ( -7.728 -4.462 -0.467) 8.936 7.197 ( 0.370 0.213 3.009) 3.039 7.320 ( -2.324 -1.342 -1.134) 2.913 7.467 ( -5.203 -3.004 -2.498) 6.507 7.488 ( -9.309 -5.374 5.691) 12.163 7.534 ( -11.152 -6.439 -5.360) 13.949 7.650 ( -6.815 -3.935 -2.559) 8.275 7.955 ( -4.244 -2.450 2.923) 5.706 8.656 ( -7.411 -4.279 -4.378) 9.613 9.395 ( -3.296 -1.903 13.093) 13.635 9.654 ( -7.406 -4.276 -8.531) 12.079 11.110 ( -1.108 -0.640 2.320) 2.649 11.252 ( -3.033 -1.751 -3.575) 5.005 11.540 ( 6.132 3.540 3.710) 7.994 11.556 ( 4.853 2.802 5.436) 7.807 11.706 ( -3.606 -2.082 1.832) 4.549 11.737 ( -2.309 -1.333 -5.336) 5.966 11.902 ( 3.460 1.998 -2.540) 4.735 12.005 ( -3.268 -1.887 -1.427) 4.034 12.127 ( 3.252 1.877 -0.789) 3.837 12.144 ( 2.663 1.537 0.927) 3.212 12.330 ( -0.933 -0.539 3.649) 3.804 12.370 ( 6.196 3.577 0.490) 7.171 12.465 ( -2.729 -1.576 -1.093) 3.335 12.530 ( 0.796 0.460 -1.184) 1.499 12.578 ( 5.316 3.069 -3.700) 7.167 12.622 ( 0.826 0.477 -0.164) 0.968 12.687 ( 10.368 5.986 5.574) 13.205 12.805 ( 3.438 1.985 2.598) 4.744 12.866 ( -0.816 -0.471 2.515) 2.686 12.879 ( 7.062 4.077 0.497) 8.169 12.913 ( -3.907 -2.256 3.212) 5.538 12.997 ( -4.231 -2.443 -3.993) 6.310 13.066 ( 2.125 1.227 1.267) 2.762 13.080 ( -2.331 -1.346 -1.000) 2.872 13.149 ( 2.550 1.472 -1.956) 3.535 13.401 ( 5.939 3.429 -7.414) 10.099 13.466 ( 2.266 1.308 10.060) 10.395 13.588 ( 2.191 1.265 -2.719) 3.713 13.689 ( 7.043 4.066 -2.411) 8.482 13.731 ( 11.107 6.413 -0.436) 12.833 13.815 ( 10.048 5.801 -1.515) 11.701 13.875 ( 6.464 3.732 -6.750) 10.063 14.098 ( -0.119 -0.069 2.625) 2.628 14.113 ( 7.143 4.124 4.685) 9.486 14.176 ( 0.536 0.309 3.224) 3.282 14.437 ( 9.171 5.295 3.560) 11.172 14.457 ( 13.038 7.527 -1.531) 15.132 14.519 ( 5.362 3.095 -1.821) 6.453 14.936 ( -3.017 -1.742 -1.928) 3.982 15.093 ( -1.057 -0.610 -0.011) 1.221 15.438 ( -3.081 -1.779 7.390) 8.201 15.690 ( -6.907 -3.988 -1.568) 8.128 15.745 ( -7.951 -4.591 -0.251) 9.185 15.776 ( -7.596 -4.386 -2.311) 9.071 15.798 ( -7.285 -4.206 -4.455) 9.519 15.879 ( -4.755 -2.745 0.375) 5.503 15.905 ( -6.571 -3.794 1.545) 7.743 15.977 ( -4.260 -2.459 -1.317) 5.092 16.013 ( -6.943 -4.008 -3.338) 8.684 16.016 ( -6.419 -3.706 1.236) 7.515 16.065 ( -2.418 -1.396 -0.223) 2.801 16.129 ( -4.406 -2.544 -1.843) 5.411 16.442 ( -2.100 -1.213 -0.071) 2.426 16.445 ( -6.959 -4.018 1.089) 8.109 16.507 ( -8.876 -5.124 3.296) 10.766 16.573 ( -7.674 -4.431 0.186) 8.863 18.047 ( -0.806 -0.465 0.028) 0.931 18.225 ( -1.307 -0.755 0.425) 1.568 18.258 ( -0.969 -0.559 -0.022) 1.119 18.352 ( 2.608 1.506 -0.369) 3.034 18.409 ( -0.406 -0.235 0.038) 0.471 18.539 ( -2.478 -1.431 -0.026) 2.861 18.589 ( -0.040 -0.023 -0.023) 0.051 19.228 ( 3.606 2.082 -6.378) 7.617 19.386 ( -4.180 -2.413 -0.762) 4.886 19.957 ( -11.587 -6.690 3.481) 13.825 20.319 ( -10.037 -5.795 1.743) 11.720 20.573 ( -11.958 -6.904 -1.129) 13.854 21.039 ( -0.781 -0.451 0.153) 0.914 21.338 ( 5.077 2.931 -0.126) 5.864 22.007 ( 0.632 0.365 0.254) 0.773 22.209 ( 5.108 2.949 -0.117) 5.899 ======================= Grid point 94 (16/31) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 1.095 ( -7.485 -4.322 -31.293) 32.465 1.263 ( -2.495 -1.441 1.903) 3.453 1.454 ( -2.167 -1.251 5.804) 6.320 1.609 ( 4.380 2.529 -3.966) 6.427 2.239 ( 6.723 3.882 -2.146) 8.055 2.447 ( 0.338 0.195 -6.560) 6.572 2.524 ( -2.450 -1.414 -0.060) 2.830 2.705 ( 5.672 3.275 9.387) 11.446 2.892 ( 12.129 7.003 8.408) 16.336 3.074 ( -2.031 -1.173 11.268) 11.509 3.085 ( 4.426 2.555 4.843) 7.041 3.261 ( 1.566 0.904 2.142) 2.803 3.371 ( 3.447 1.990 2.985) 4.975 3.458 ( 17.731 10.237 -5.526) 21.207 3.468 ( 12.215 7.052 5.539) 15.154 3.771 ( 7.441 4.296 -13.112) 15.677 3.923 ( 4.317 2.492 -2.062) 5.394 4.169 ( 0.191 0.110 -1.653) 1.668 4.358 ( -1.101 -0.636 5.508) 5.653 4.382 ( 17.362 10.024 -16.468) 25.944 4.492 ( 0.703 0.406 5.641) 5.699 4.693 ( 4.386 2.532 0.238) 5.070 4.826 ( 5.214 3.010 4.218) 7.351 4.834 ( -5.628 -3.249 3.480) 7.372 4.926 ( 11.434 6.601 9.826) 16.458 5.061 ( 4.015 2.318 -1.886) 5.005 5.139 ( 3.242 1.872 -4.728) 6.031 5.254 ( 7.946 4.588 -1.579) 9.310 5.332 ( 10.745 6.204 -7.222) 14.356 5.424 ( 11.964 6.908 6.467) 15.254 5.556 ( 4.530 2.615 -8.443) 9.932 5.661 ( -1.427 -0.824 -6.566) 6.770 5.813 ( 12.710 7.338 10.274) 17.915 5.839 ( 5.112 2.951 -0.513) 5.925 6.031 ( 4.300 2.483 4.798) 6.905 6.159 ( 10.507 6.066 -3.824) 12.721 6.295 ( -5.891 -3.401 0.196) 6.805 6.495 ( -9.235 -5.332 -1.098) 10.720 7.054 ( -11.548 -6.667 2.854) 13.637 7.106 ( -10.723 -6.191 -0.671) 12.400 7.185 ( -16.094 -9.292 1.532) 18.647 7.272 ( -11.535 -6.660 -1.290) 13.382 7.404 ( -7.088 -4.092 -1.764) 8.372 7.663 ( 8.525 4.922 -0.977) 9.892 7.875 ( -1.743 -1.006 1.778) 2.685 8.464 ( -8.701 -5.023 -2.311) 10.309 9.334 ( -1.698 -0.980 9.155) 9.362 9.458 ( -9.041 -5.220 -7.407) 12.801 11.084 ( -1.009 -0.583 1.896) 2.226 11.183 ( -2.668 -1.540 -3.168) 4.419 11.620 ( -3.311 -1.912 1.835) 4.241 11.637 ( -1.446 -0.835 -7.957) 8.130 11.687 ( 2.126 1.227 10.273) 10.562 11.696 ( 6.973 4.026 3.071) 8.618 11.913 ( -2.126 -1.227 -0.271) 2.469 12.025 ( 4.456 2.573 -3.820) 6.408 12.182 ( 0.359 0.207 -1.339) 1.401 12.217 ( 2.455 1.417 -1.123) 3.049 12.311 ( 0.414 0.239 5.445) 5.466 12.369 ( -4.165 -2.405 -2.120) 5.256 12.538 ( 7.327 4.230 4.023) 9.368 12.555 ( 1.147 0.662 -0.634) 1.469 12.641 ( 0.908 0.524 -0.961) 1.422 12.669 ( 2.371 1.369 -3.602) 4.525 12.770 ( -6.163 -3.558 1.908) 7.368 12.818 ( -2.166 -1.250 -0.832) 2.635 12.842 ( 0.435 0.251 -0.387) 0.634 12.891 ( 2.796 1.614 0.372) 3.250 12.950 ( -2.444 -1.411 -0.210) 2.830 13.018 ( 8.517 4.917 2.059) 10.048 13.040 ( 0.057 0.033 -4.333) 4.333 13.083 ( 0.764 0.441 0.966) 1.308 13.406 ( 14.794 8.541 2.244) 17.229 13.417 ( -0.425 -0.245 4.723) 4.748 13.630 ( 0.875 0.505 -3.199) 3.355 13.664 ( 10.078 5.819 -1.693) 11.760 13.869 ( 7.682 4.435 -2.592) 9.242 13.950 ( 6.611 3.817 -0.079) 7.634 14.007 ( 5.478 3.163 -3.075) 7.033 14.008 ( -0.891 -0.514 -2.377) 2.590 14.044 ( 4.790 2.765 -2.956) 6.271 14.259 ( 4.710 2.719 4.216) 6.881 14.332 ( 11.632 6.716 7.493) 15.380 14.643 ( 7.059 4.076 4.582) 9.351 14.673 ( 8.187 4.727 -2.573) 9.797 14.755 ( 12.095 6.983 -1.921) 14.098 14.909 ( 0.523 0.302 1.320) 1.451 15.068 ( -0.964 -0.556 -0.488) 1.215 15.387 ( -2.840 -1.640 1.859) 3.770 15.461 ( -12.036 -6.949 1.504) 13.979 15.526 ( -10.534 -6.082 0.016) 12.164 15.562 ( -8.135 -4.697 -3.320) 9.963 15.659 ( -5.572 -3.217 -2.618) 6.946 15.732 ( -7.665 -4.425 0.026) 8.851 15.755 ( -5.673 -3.275 -0.607) 6.578 15.845 ( -7.546 -4.356 1.846) 8.906 15.876 ( -4.400 -2.540 -1.123) 5.203 15.879 ( -4.171 -2.408 -4.115) 6.335 16.009 ( -2.477 -1.430 0.367) 2.884 16.042 ( -3.164 -1.827 -1.095) 3.814 16.243 ( -8.937 -5.160 3.652) 10.947 16.297 ( -8.859 -5.115 -0.138) 10.230 16.395 ( -1.788 -1.032 -0.066) 2.065 16.425 ( -5.008 -2.891 0.792) 5.836 18.027 ( -0.810 -0.467 0.046) 0.936 18.189 ( -1.435 -0.829 0.305) 1.685 18.236 ( -0.809 -0.467 -0.002) 0.935 18.378 ( -0.145 -0.084 -0.025) 0.169 18.401 ( -0.186 -0.107 0.023) 0.216 18.479 ( -2.519 -1.455 -0.032) 2.909 18.608 ( 1.977 1.141 -0.006) 2.283 19.086 ( -9.895 -5.713 -0.537) 11.439 19.400 ( 1.210 0.699 -1.635) 2.151 19.708 ( -8.821 -5.093 1.175) 10.253 20.146 ( -5.426 -3.133 -0.057) 6.265 20.323 ( -8.885 -5.130 -0.127) 10.260 21.063 ( 2.379 1.374 0.043) 2.747 21.435 ( 3.056 1.764 -0.039) 3.529 22.023 ( 0.696 0.402 0.241) 0.839 22.317 ( 3.923 2.265 -0.115) 4.532 ======================= Grid point 95 (17/31) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.998 ( -2.924 -1.688 -20.600) 20.875 1.176 ( -2.996 -1.729 1.817) 3.907 1.294 ( -7.285 -4.206 -3.096) 8.964 1.688 ( 2.304 1.330 -1.369) 2.992 2.302 ( -1.576 -0.910 -10.367) 10.526 2.509 ( 3.802 2.195 -0.230) 4.396 2.520 ( -0.867 -0.501 8.605) 8.663 2.860 ( 6.141 3.546 8.980) 11.442 3.005 ( 1.024 0.591 2.462) 2.731 3.075 ( 4.383 2.531 -2.339) 5.575 3.173 ( 3.128 1.806 4.674) 5.907 3.222 ( -3.437 -1.984 2.577) 4.732 3.432 ( 1.812 1.046 6.369) 6.704 3.620 ( 5.919 3.418 2.890) 7.421 3.693 ( -2.344 -1.353 6.652) 7.181 3.840 ( -1.631 -0.942 -18.727) 18.822 4.092 ( 8.954 5.170 -5.445) 11.686 4.218 ( 3.380 1.952 2.827) 4.819 4.366 ( 1.598 0.922 0.773) 2.001 4.478 ( -0.809 -0.467 1.695) 1.935 4.694 ( 4.739 2.736 1.069) 5.576 4.711 ( -4.217 -2.434 3.093) 5.769 4.871 ( 12.492 7.212 -7.175) 16.111 4.920 ( -2.905 -1.677 6.747) 7.535 5.112 ( 0.632 0.365 -1.092) 1.314 5.194 ( 7.972 4.602 0.391) 9.213 5.242 ( 9.304 5.372 0.741) 10.769 5.376 ( 1.664 0.961 -0.057) 1.922 5.476 ( -5.130 -2.962 -2.558) 6.452 5.548 ( 5.718 3.302 -0.824) 6.654 5.601 ( -3.025 -1.747 -10.424) 10.994 5.829 ( 15.010 8.666 -0.337) 17.335 5.860 ( -4.819 -2.782 7.647) 9.458 6.074 ( -0.305 -0.176 1.398) 1.442 6.178 ( 16.803 9.701 4.841) 19.998 6.239 ( 0.530 0.306 -1.837) 1.936 6.250 ( -3.316 -1.915 -0.029) 3.829 6.446 ( 5.537 3.197 -3.524) 7.300 6.765 ( -8.105 -4.679 3.598) 10.027 6.787 ( -17.018 -9.826 -0.452) 19.656 6.900 ( -7.527 -4.346 -3.292) 9.294 7.022 ( -7.775 -4.489 0.298) 8.983 7.279 ( -2.333 -1.347 -0.739) 2.793 7.772 ( 0.505 0.292 1.625) 1.726 7.924 ( 3.582 2.068 -1.060) 4.270 8.302 ( -3.476 -2.007 0.998) 4.136 9.264 ( -6.804 -3.928 -4.511) 9.059 9.326 ( 1.061 0.613 3.953) 4.138 11.070 ( -0.177 -0.102 1.522) 1.535 11.136 ( -1.249 -0.721 -2.775) 3.128 11.561 ( -3.085 -1.781 -4.607) 5.824 11.564 ( -1.413 -0.816 2.246) 2.776 11.788 ( 4.896 2.827 9.504) 11.058 11.843 ( 4.687 2.706 -0.338) 5.423 11.880 ( -0.181 -0.105 0.209) 0.295 12.105 ( 0.942 0.544 -1.653) 1.979 12.158 ( -2.097 -1.211 -4.739) 5.322 12.207 ( -1.186 -0.685 3.269) 3.544 12.258 ( -2.837 -1.638 0.293) 3.289 12.417 ( 4.701 2.714 -2.367) 5.922 12.567 ( -1.110 -0.641 -0.066) 1.284 12.624 ( -2.712 -1.566 -1.290) 3.387 12.672 ( 3.700 2.136 3.569) 5.566 12.695 ( -0.034 -0.020 -1.136) 1.137 12.696 ( 1.980 1.143 3.379) 4.080 12.761 ( -2.148 -1.240 -1.251) 2.778 12.861 ( -4.189 -2.419 -2.283) 5.349 12.861 ( 1.873 1.081 0.330) 2.188 12.945 ( 1.596 0.922 -0.842) 2.026 13.061 ( 0.831 0.480 -3.073) 3.219 13.087 ( -0.974 -0.562 -2.964) 3.171 13.179 ( 3.948 2.280 2.698) 5.298 13.407 ( -0.664 -0.384 5.880) 5.930 13.613 ( -2.320 -1.339 0.938) 2.838 13.710 ( 9.384 5.418 -1.189) 10.901 13.867 ( 6.593 3.806 -1.419) 7.744 13.973 ( 0.157 0.091 0.501) 0.533 14.007 ( 2.993 1.728 -1.965) 3.975 14.028 ( 0.453 0.262 -1.119) 1.235 14.062 ( -0.051 -0.029 -4.204) 4.205 14.221 ( 7.649 4.416 0.182) 8.834 14.354 ( 1.916 1.106 0.957) 2.411 14.611 ( 11.016 6.360 9.579) 15.924 14.727 ( -0.809 -0.467 -0.228) 0.962 14.847 ( 5.424 3.132 -0.474) 6.281 14.960 ( 4.357 2.516 2.968) 5.842 14.972 ( 4.713 2.721 -3.226) 6.327 15.040 ( -2.862 -1.652 -4.588) 5.654 15.189 ( -6.392 -3.691 2.869) 7.919 15.293 ( -6.695 -3.866 -2.431) 8.105 15.306 ( -5.313 -3.067 3.554) 7.090 15.455 ( -1.723 -0.995 1.174) 2.311 15.542 ( -3.389 -1.957 -4.963) 6.320 15.608 ( -2.492 -1.439 2.727) 3.964 15.624 ( -5.072 -2.928 -1.056) 5.950 15.716 ( -2.242 -1.294 0.513) 2.639 15.794 ( -2.422 -1.398 -0.095) 2.798 15.816 ( -1.598 -0.923 -6.064) 6.338 15.942 ( -2.943 -1.699 2.805) 4.406 15.982 ( -1.647 -0.951 -1.338) 2.326 16.091 ( -2.977 -1.719 1.602) 3.793 16.148 ( -3.215 -1.856 0.232) 3.720 16.342 ( -1.943 -1.122 1.004) 2.458 16.365 ( -0.708 -0.409 -0.066) 0.820 18.013 ( -0.329 -0.190 0.073) 0.387 18.168 ( -0.314 -0.181 -0.180) 0.405 18.223 ( -0.316 -0.183 -0.013) 0.365 18.362 ( -0.804 -0.464 0.306) 0.978 18.404 ( 0.450 0.260 0.004) 0.519 18.430 ( -1.569 -0.906 -0.020) 1.812 18.689 ( 4.975 2.872 -0.071) 5.745 18.867 ( -8.252 -4.764 0.028) 9.528 19.409 ( -0.091 -0.053 -0.107) 0.150 19.569 ( -2.980 -1.720 -0.289) 3.453 20.061 ( -1.888 -1.090 -0.067) 2.181 20.182 ( -3.113 -1.797 -0.012) 3.594 21.116 ( 1.509 0.871 0.021) 1.743 21.479 ( 0.843 0.487 0.010) 0.974 22.035 ( 0.309 0.178 0.202) 0.410 22.381 ( 1.409 0.813 -0.120) 1.631 ======================= Grid point 96 (18/31) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.742 ( -15.266 -8.814 -6.022) 18.628 1.172 ( 2.391 1.381 2.049) 3.438 1.394 ( 12.189 7.037 -10.582) 17.609 1.708 ( -0.582 -0.336 -2.477) 2.566 2.236 ( -3.468 -2.002 -5.109) 6.491 2.408 ( -6.714 -3.876 11.244) 13.658 2.511 ( -3.941 -2.275 -0.153) 4.553 2.928 ( -0.826 -0.477 1.407) 1.700 3.084 ( 0.917 0.529 6.145) 6.235 3.149 ( -2.114 -1.220 7.656) 8.036 3.230 ( 11.476 6.626 -18.611) 22.847 3.248 ( 2.741 1.582 1.338) 3.436 3.457 ( 0.289 0.167 9.513) 9.519 3.547 ( -8.063 -4.655 7.347) 11.861 3.734 ( 2.775 1.602 8.429) 9.018 3.746 ( -5.520 -3.187 -16.316) 17.516 4.132 ( -5.947 -3.433 -10.434) 12.491 4.255 ( -1.055 -0.609 -0.560) 1.341 4.413 ( 2.401 1.386 -3.230) 4.256 4.447 ( -2.952 -1.704 3.053) 4.576 4.637 ( -16.079 -9.283 5.126) 19.261 4.681 ( 1.864 1.076 5.917) 6.297 4.759 ( -1.612 -0.931 3.191) 3.694 5.053 ( -11.649 -6.725 -1.338) 13.517 5.107 ( -0.953 -0.550 -0.829) 1.378 5.160 ( 4.803 2.773 -4.603) 7.207 5.294 ( -6.440 -3.718 2.831) 7.957 5.412 ( 0.320 0.185 2.814) 2.838 5.427 ( -3.690 -2.130 -2.309) 4.846 5.499 ( -9.376 -5.414 1.897) 10.992 5.518 ( -0.810 -0.468 -8.356) 8.408 5.725 ( -6.668 -3.850 6.042) 9.787 6.004 ( 0.409 0.236 -0.188) 0.509 6.122 ( 0.636 0.367 -4.030) 4.097 6.177 ( -0.473 -0.273 2.938) 2.989 6.251 ( 3.475 2.007 -0.064) 4.014 6.304 ( -14.108 -8.145 1.028) 16.323 6.423 ( -6.938 -4.006 -6.767) 10.487 6.685 ( 16.438 9.491 6.232) 19.978 6.806 ( 4.192 2.420 3.106) 5.751 6.876 ( 12.261 7.079 -3.719) 14.638 7.064 ( 10.109 5.836 -1.738) 11.801 7.297 ( 2.997 1.730 -1.957) 3.975 7.745 ( -2.697 -1.557 3.139) 4.422 7.921 ( -2.804 -1.619 -0.768) 3.328 8.337 ( 5.227 3.018 -0.981) 6.115 9.183 ( 0.236 0.137 1.591) 1.614 9.387 ( 4.221 2.437 -1.072) 4.991 11.075 ( 0.580 0.335 1.557) 1.695 11.132 ( 0.934 0.539 -2.873) 3.069 11.510 ( -1.316 -0.760 -0.211) 1.535 11.556 ( 0.673 0.388 2.571) 2.686 11.866 ( -0.011 -0.007 -1.545) 1.545 11.892 ( 3.378 1.951 4.176) 5.715 11.922 ( 0.647 0.373 -3.709) 3.783 12.024 ( -5.969 -3.446 5.233) 8.654 12.110 ( -1.351 -0.780 -4.071) 4.360 12.224 ( -0.691 -0.399 1.185) 1.428 12.243 ( 3.373 1.947 0.858) 3.988 12.447 ( -2.038 -1.177 -3.710) 4.394 12.551 ( 0.722 0.417 0.971) 1.280 12.610 ( 0.262 0.151 0.199) 0.362 12.638 ( -3.605 -2.082 3.114) 5.199 12.714 ( 0.113 0.065 -0.733) 0.744 12.757 ( 1.428 0.825 0.694) 1.789 12.770 ( 1.725 0.996 -0.818) 2.153 12.823 ( 3.187 1.840 -1.491) 3.971 12.891 ( -0.532 -0.307 -0.527) 0.810 12.938 ( -2.845 -1.642 -1.415) 3.576 13.049 ( -0.586 -0.338 -0.253) 0.722 13.062 ( -0.956 -0.552 -3.229) 3.413 13.201 ( -1.955 -1.129 0.967) 2.456 13.377 ( -1.942 -1.121 7.211) 7.551 13.513 ( -6.441 -3.719 4.165) 8.525 13.806 ( -0.137 -0.079 -4.586) 4.588 13.927 ( -2.543 -1.468 -4.923) 5.733 13.955 ( -5.148 -2.972 1.094) 6.044 13.975 ( -4.457 -2.573 1.258) 5.298 13.991 ( -0.019 -0.011 0.550) 0.551 14.067 ( -0.524 -0.303 -3.583) 3.633 14.255 ( -9.475 -5.470 -2.059) 11.132 14.361 ( 2.632 1.520 0.792) 3.141 14.650 ( -3.349 -1.933 2.843) 4.800 14.753 ( -1.100 -0.635 11.997) 12.064 14.827 ( -12.509 -7.222 -8.040) 16.531 14.899 ( -0.853 -0.493 -1.242) 1.586 15.010 ( 0.727 0.419 -0.076) 0.842 15.055 ( -5.019 -2.898 -3.992) 7.037 15.181 ( 8.698 5.022 6.063) 11.732 15.245 ( 6.459 3.729 -1.439) 7.596 15.363 ( 6.888 3.977 -0.263) 7.958 15.454 ( 2.297 1.326 1.819) 3.216 15.515 ( 0.188 0.109 -3.871) 3.877 15.603 ( 4.144 2.392 0.101) 4.786 15.614 ( 2.738 1.581 1.931) 3.704 15.744 ( 4.160 2.402 -1.721) 5.102 15.775 ( 0.969 0.560 1.519) 1.887 15.799 ( 1.180 0.681 -4.443) 4.648 15.936 ( 2.457 1.419 2.528) 3.800 15.982 ( 1.210 0.698 -0.997) 1.716 16.116 ( 4.957 2.862 -0.231) 5.729 16.146 ( 2.942 1.699 0.464) 3.429 16.341 ( 1.828 1.055 1.101) 2.380 16.365 ( 0.674 0.389 -0.046) 0.779 18.014 ( 0.365 0.211 0.045) 0.424 18.173 ( 0.743 0.429 -0.510) 0.999 18.222 ( 0.307 0.177 -0.003) 0.355 18.355 ( 0.195 0.113 0.751) 0.784 18.404 ( -0.449 -0.259 0.007) 0.519 18.430 ( 1.557 0.899 -0.016) 1.798 18.688 ( -4.899 -2.828 -0.013) 5.657 18.871 ( 8.455 4.882 -0.208) 9.765 19.405 ( -0.151 -0.087 0.129) 0.217 19.573 ( 3.169 1.830 -0.494) 3.693 20.060 ( 1.854 1.071 -0.032) 2.142 20.182 ( 3.191 1.842 -0.066) 3.685 21.116 ( -1.491 -0.861 0.006) 1.722 21.479 ( -0.863 -0.499 0.026) 0.997 22.036 ( -0.274 -0.158 0.178) 0.364 22.381 ( -1.411 -0.814 -0.118) 1.633 ======================= Grid point 97 (19/31) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.510 ( -1.333 -0.770 4.908) 5.144 1.207 ( -2.405 -1.388 4.014) 4.881 1.639 ( 5.406 3.121 -11.329) 12.935 1.687 ( 0.296 0.171 -8.132) 8.139 2.145 ( -4.498 -2.597 3.837) 6.457 2.331 ( 2.284 1.319 9.752) 10.103 2.396 ( -4.008 -2.314 -0.531) 4.659 2.840 ( -5.754 -3.322 -3.344) 7.438 3.034 ( -5.349 -3.088 2.637) 6.716 3.089 ( -3.750 -2.165 6.690) 7.969 3.271 ( -1.615 -0.932 1.204) 2.219 3.276 ( -12.262 -7.079 2.932) 14.459 3.435 ( -2.305 -1.331 7.417) 7.881 3.521 ( 5.831 3.366 -12.700) 14.375 3.606 ( -6.490 -3.747 -10.840) 13.179 3.680 ( -11.778 -6.800 -4.519) 14.332 3.877 ( -23.077 -13.324 -6.707) 27.478 4.015 ( -12.093 -6.982 12.369) 18.654 4.196 ( -2.727 -1.574 -2.487) 4.012 4.489 ( 4.111 2.374 -5.857) 7.540 4.520 ( 1.491 0.861 3.468) 3.872 4.676 ( -6.704 -3.871 1.986) 7.992 4.748 ( 2.522 1.456 10.818) 11.203 4.770 ( -7.545 -4.356 4.087) 9.623 5.064 ( -2.640 -1.524 -2.035) 3.666 5.073 ( -10.077 -5.818 3.166) 12.059 5.176 ( -5.551 -3.205 -4.870) 8.050 5.224 ( -12.222 -7.056 0.125) 14.113 5.242 ( -9.441 -5.451 -3.336) 11.401 5.425 ( -4.218 -2.435 0.877) 4.948 5.490 ( -1.937 -1.118 3.807) 4.415 5.542 ( -3.613 -2.086 -3.312) 5.327 5.911 ( -9.071 -5.237 -4.581) 11.432 6.005 ( -10.189 -5.883 5.509) 12.991 6.070 ( -12.963 -7.484 -6.121) 16.171 6.082 ( -1.282 -0.740 1.006) 1.790 6.274 ( 6.024 3.478 1.546) 7.126 6.508 ( 9.262 5.347 -2.040) 10.887 6.998 ( 10.856 6.268 2.639) 12.810 7.091 ( 16.372 9.452 4.768) 19.497 7.228 ( 14.789 8.538 -3.980) 17.534 7.339 ( 12.099 6.985 -2.885) 14.265 7.372 ( 2.568 1.482 -0.339) 2.984 7.639 ( -6.212 -3.586 0.600) 7.198 7.880 ( 1.011 0.584 1.334) 1.773 8.495 ( 7.656 4.420 -4.312) 9.837 9.251 ( 4.729 2.730 9.057) 10.575 9.515 ( 6.474 3.738 -5.543) 9.306 11.094 ( 0.998 0.576 1.792) 2.130 11.177 ( 2.793 1.613 -3.280) 4.601 11.494 ( -0.377 -0.218 3.864) 3.888 11.580 ( 0.649 0.375 3.281) 3.366 11.818 ( -4.101 -2.368 -2.799) 5.501 11.906 ( -3.912 -2.259 4.472) 6.357 11.912 ( -1.492 -0.861 -6.811) 7.026 11.938 ( 2.186 1.262 -3.468) 4.289 12.115 ( 1.075 0.621 3.011) 3.257 12.187 ( -2.087 -1.205 1.375) 2.774 12.319 ( 0.840 0.485 1.877) 2.113 12.428 ( 1.988 1.148 -3.181) 3.923 12.534 ( -1.656 -0.956 0.723) 2.044 12.558 ( -3.421 -1.975 4.540) 6.018 12.623 ( 0.808 0.467 0.125) 0.942 12.649 ( -7.049 -4.070 -3.868) 9.011 12.787 ( -0.335 -0.193 0.943) 1.019 12.817 ( 4.027 2.325 -0.426) 4.669 12.840 ( -1.834 -1.059 -0.252) 2.133 12.878 ( -0.891 -0.515 1.006) 1.439 12.943 ( 4.809 2.776 0.231) 5.557 13.014 ( -2.259 -1.304 -3.655) 4.490 13.028 ( -5.431 -3.136 0.795) 6.321 13.140 ( 0.603 0.348 -1.604) 1.749 13.321 ( -9.848 -5.686 5.506) 12.634 13.322 ( -2.686 -1.551 7.904) 8.491 13.702 ( -7.827 -4.519 -7.880) 11.991 13.780 ( -7.230 -4.174 -5.711) 10.115 13.816 ( -7.746 -4.472 0.493) 8.958 13.843 ( -6.792 -3.922 6.089) 9.930 14.000 ( -5.372 -3.102 -1.066) 6.294 14.013 ( -4.138 -2.389 -2.623) 5.450 14.030 ( -1.686 -0.973 0.218) 1.959 14.343 ( -3.084 -1.780 -2.644) 4.435 14.513 ( -13.303 -7.681 -8.967) 17.787 14.571 ( -4.233 -2.444 4.823) 6.867 14.595 ( -10.881 -6.282 12.398) 17.651 14.756 ( -10.765 -6.215 -2.558) 12.690 14.942 ( -2.195 -1.267 -0.575) 2.599 15.047 ( 1.874 1.082 0.622) 2.252 15.438 ( 10.639 6.142 1.090) 12.333 15.495 ( 13.540 7.817 -1.440) 15.701 15.538 ( 3.047 1.759 6.333) 7.244 15.550 ( 3.797 2.192 -7.008) 8.266 15.559 ( 9.210 5.317 -1.788) 10.784 15.726 ( 6.881 3.973 0.483) 7.960 15.756 ( 7.359 4.249 -0.750) 8.530 15.834 ( 3.946 2.278 2.217) 5.068 15.878 ( 6.609 3.816 -0.845) 7.678 15.891 ( 6.092 3.517 -3.731) 7.962 16.011 ( 2.967 1.713 1.114) 3.602 16.021 ( 2.591 1.496 -0.274) 3.004 16.265 ( 7.605 4.391 1.725) 8.949 16.307 ( 9.683 5.590 -0.665) 11.201 16.394 ( 1.745 1.007 0.008) 2.015 16.420 ( 4.834 2.791 1.108) 5.690 18.028 ( 0.798 0.461 0.003) 0.921 18.200 ( 1.475 0.852 -0.370) 1.743 18.236 ( 0.824 0.476 0.001) 0.952 18.361 ( -0.098 -0.057 0.997) 1.003 18.401 ( 0.196 0.113 0.018) 0.227 18.479 ( 2.508 1.448 -0.011) 2.896 18.608 ( -1.959 -1.131 -0.021) 2.262 19.096 ( 10.141 5.855 -1.022) 11.754 19.397 ( -0.967 -0.559 -1.468) 1.845 19.709 ( 8.538 4.929 1.092) 9.919 20.147 ( 5.629 3.250 -0.112) 6.501 20.325 ( 8.845 5.107 -0.228) 10.216 21.064 ( -2.406 -1.389 0.031) 2.779 21.435 ( -3.043 -1.757 -0.017) 3.514 22.024 ( -0.679 -0.392 0.181) 0.805 22.317 ( -3.914 -2.260 -0.118) 4.521 ======================= Grid point 98 (20/31) ======================= q-point: (-0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.658 ( 10.327 5.963 28.934) 31.296 0.997 ( -13.972 -8.067 7.983) 18.001 1.602 ( -7.185 -4.148 -19.294) 21.002 1.704 ( -2.594 -1.498 -15.166) 15.459 2.065 ( -0.004 -0.003 8.813) 8.813 2.370 ( 1.713 0.989 1.678) 2.594 2.448 ( -0.202 -0.117 10.659) 10.661 2.706 ( -5.219 -3.013 -3.070) 6.763 2.812 ( -12.854 -7.421 9.514) 17.630 2.883 ( -26.746 -15.442 0.555) 30.889 2.972 ( -5.943 -3.431 4.358) 8.129 3.040 ( -21.855 -12.618 4.902) 25.708 3.159 ( -7.585 -4.379 0.957) 8.811 3.346 ( -14.475 -8.357 -24.139) 29.361 3.347 ( -5.273 -3.044 -0.965) 6.164 3.446 ( -6.941 -4.007 -3.097) 8.592 3.561 ( -5.512 -3.183 -9.950) 11.812 4.140 ( 9.594 5.539 1.949) 11.249 4.160 ( -0.342 -0.198 -1.626) 1.673 4.453 ( -3.876 -2.238 2.590) 5.171 4.595 ( 4.839 2.794 -8.704) 10.343 4.645 ( -4.048 -2.337 7.867) 9.151 4.671 ( 4.878 2.816 4.417) 7.158 4.744 ( -3.098 -1.789 15.119) 15.536 4.867 ( -6.811 -3.932 4.980) 9.309 4.948 ( -7.533 -4.349 1.365) 8.805 4.976 ( -9.487 -5.477 3.577) 11.524 5.066 ( 0.100 0.058 -6.121) 6.122 5.076 ( -5.590 -3.227 -5.154) 8.260 5.249 ( -6.949 -4.012 -5.604) 9.787 5.373 ( -5.120 -2.956 4.040) 7.161 5.587 ( 0.929 0.536 1.603) 1.929 5.678 ( -10.536 -6.083 -4.846) 13.095 5.742 ( -11.985 -6.920 5.261) 14.806 5.894 ( -2.799 -1.616 -5.095) 6.034 5.992 ( -5.086 -2.936 -1.784) 6.137 6.439 ( 7.264 4.194 1.084) 8.457 6.709 ( 7.495 4.327 -1.031) 8.716 7.192 ( 1.276 0.737 4.328) 4.571 7.320 ( -1.893 -1.093 -4.120) 4.664 7.416 ( 11.356 6.556 4.461) 13.851 7.525 ( 8.727 5.038 -2.410) 10.361 7.594 ( 9.506 5.489 -3.362) 11.480 7.613 ( 5.475 3.161 -1.924) 6.608 7.954 ( 4.297 2.481 3.009) 5.803 8.666 ( 6.742 3.893 -5.122) 9.319 9.370 ( 5.001 2.887 13.475) 14.660 9.668 ( 6.324 3.651 -8.067) 10.881 11.117 ( 0.871 0.503 2.138) 2.363 11.251 ( 3.358 1.939 -3.832) 5.452 11.475 ( -1.602 -0.925 6.096) 6.371 11.535 ( -4.390 -2.535 3.765) 6.315 11.786 ( 1.801 1.040 1.462) 2.542 11.816 ( -3.686 -2.128 -1.770) 4.609 11.855 ( -2.981 -1.721 -8.739) 9.392 12.015 ( 3.480 2.009 -1.947) 4.465 12.114 ( -1.348 -0.778 3.233) 3.588 12.141 ( -1.069 -0.617 -1.871) 2.242 12.309 ( -0.249 -0.144 4.947) 4.955 12.417 ( -8.537 -4.929 -3.545) 10.475 12.483 ( -0.707 -0.408 -2.220) 2.365 12.497 ( -4.479 -2.586 3.735) 6.379 12.502 ( 0.703 0.406 0.830) 1.161 12.642 ( 0.290 0.168 -1.270) 1.314 12.731 ( -7.842 -4.528 0.338) 9.062 12.816 ( 1.017 0.587 7.569) 7.659 12.834 ( -4.589 -2.649 0.963) 5.386 12.879 ( -2.442 -1.410 3.662) 4.622 12.926 ( -0.521 -0.301 -0.551) 0.816 12.951 ( 3.853 2.225 -3.572) 5.706 13.090 ( 4.806 2.774 -1.839) 5.846 13.105 ( -5.457 -3.150 0.668) 6.336 13.189 ( 1.051 0.607 -4.584) 4.742 13.257 ( -2.653 -1.532 4.983) 5.849 13.551 ( -3.988 -2.302 -3.566) 5.824 13.621 ( -7.813 -4.511 3.195) 9.570 13.642 ( -4.765 -2.751 -5.258) 7.611 13.648 ( -9.698 -5.599 7.120) 13.271 13.770 ( -9.463 -5.463 0.411) 10.934 13.890 ( -6.064 -3.501 -6.030) 9.241 14.122 ( 3.903 2.254 -0.195) 4.511 14.221 ( -11.468 -6.621 -4.216) 13.897 14.254 ( -4.185 -2.416 -1.552) 5.076 14.323 ( -11.751 -6.784 9.028) 16.298 14.445 ( -7.566 -4.368 3.771) 9.516 14.514 ( -7.478 -4.318 -2.040) 8.873 14.926 ( 1.093 0.631 -1.141) 1.702 15.086 ( 1.418 0.819 0.370) 1.679 15.576 ( 1.627 0.939 8.101) 8.316 15.664 ( 6.963 4.020 -9.821) 12.693 15.690 ( 8.502 4.909 0.981) 9.866 15.758 ( 7.520 4.342 -1.043) 8.745 15.784 ( 10.113 5.839 -1.059) 11.725 15.893 ( 4.296 2.480 -0.384) 4.976 15.900 ( 7.141 4.123 0.922) 8.297 15.949 ( 5.375 3.103 0.617) 6.237 16.027 ( 5.852 3.379 0.299) 6.764 16.043 ( 6.326 3.652 -4.789) 8.734 16.067 ( 2.587 1.494 0.082) 2.988 16.109 ( 4.662 2.692 -0.241) 5.388 16.440 ( 2.094 1.209 0.040) 2.418 16.446 ( 6.604 3.813 0.925) 7.681 16.525 ( 8.512 4.914 2.331) 10.102 16.567 ( 7.932 4.579 0.329) 9.165 18.047 ( 0.788 0.455 0.010) 0.909 18.228 ( 0.377 0.218 0.292) 0.524 18.258 ( 0.969 0.559 -0.031) 1.119 18.337 ( -1.880 -1.086 0.367) 2.202 18.409 ( 0.413 0.238 0.021) 0.477 18.539 ( 2.482 1.433 0.000) 2.866 18.589 ( 0.029 0.017 -0.029) 0.045 19.246 ( -3.473 -2.005 -7.505) 8.509 19.384 ( 4.351 2.512 -0.569) 5.057 19.953 ( 11.548 6.667 3.676) 13.831 20.327 ( 10.374 5.989 1.309) 12.050 20.571 ( 11.766 6.793 -1.080) 13.629 21.038 ( 0.758 0.438 0.189) 0.896 21.338 ( -5.056 -2.919 -0.133) 5.840 22.008 ( -0.650 -0.375 0.191) 0.775 22.209 ( -5.105 -2.947 -0.132) 5.896 ======================= Grid point 99 (21/31) ======================= q-point: (-0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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| 0.681 ( -10.108 -5.836 20.691) 23.756 0.844 ( 3.010 1.738 38.834) 38.990 1.366 ( -10.838 -6.257 -23.614) 26.725 1.518 ( -11.056 -6.383 -20.401) 24.066 1.825 ( -36.904 -21.306 33.415) 54.152 2.152 ( 5.100 2.945 7.929) 9.877 2.414 ( -13.084 -7.554 3.565) 15.523 2.457 ( 5.015 2.895 2.014) 6.131 2.609 ( -3.073 -1.774 -0.553) 3.591 2.664 ( -1.151 -0.664 -13.089) 13.157 2.840 ( -4.701 -2.714 4.356) 6.960 2.930 ( 2.272 1.312 -8.743) 9.128 2.970 ( -7.274 -4.200 0.519) 8.416 3.056 ( -10.028 -5.790 -22.283) 25.112 3.191 ( -7.599 -4.387 -9.088) 12.632 3.320 ( -3.396 -1.961 2.160) 4.477 3.397 ( -7.137 -4.121 -2.909) 8.740 4.167 ( 0.649 0.375 -1.153) 1.375 4.226 ( -1.706 -0.985 -1.199) 2.307 4.481 ( 3.907 2.256 4.928) 6.682 4.577 ( -1.459 -0.842 7.849) 8.027 4.645 ( -4.170 -2.408 11.009) 12.016 4.707 ( 4.070 2.350 -9.744) 10.818 4.760 ( -0.801 -0.463 3.783) 3.895 4.824 ( -2.685 -1.550 1.704) 3.538 4.833 ( -0.706 -0.408 1.985) 2.146 4.841 ( 5.387 3.110 5.011) 7.987 4.953 ( -3.577 -2.065 1.488) 4.390 5.107 ( 2.257 1.303 -2.251) 3.444 5.129 ( -3.449 -1.992 -4.266) 5.836 5.314 ( 0.265 0.153 4.168) 4.179 5.400 ( -11.806 -6.816 -1.738) 13.743 5.502 ( -8.372 -4.834 4.225) 10.550 5.544 ( -5.836 -3.370 -0.043) 6.740 5.869 ( -0.056 -0.032 -2.975) 2.976 5.899 ( -2.291 -1.323 -3.075) 4.057 6.602 ( 6.803 3.927 -2.195) 8.156 6.843 ( 3.955 2.284 -0.694) 4.620 7.028 ( -8.888 -5.131 -0.002) 10.263 7.428 ( 6.609 3.816 -2.512) 8.034 7.614 ( 5.798 3.348 4.018) 7.808 7.662 ( 3.555 2.053 3.530) 5.414 7.760 ( 5.072 2.928 -3.616) 6.883 7.767 ( 5.135 2.965 -3.254) 6.764 8.046 ( 3.254 1.878 2.250) 4.379 8.802 ( 4.961 2.864 -5.000) 7.604 9.468 ( 3.280 1.894 15.337) 15.798 9.792 ( 4.052 2.339 -8.910) 10.063 11.131 ( 0.300 0.173 2.467) 2.491 11.319 ( 2.133 1.231 -4.140) 4.817 11.421 ( -2.493 -1.439 5.606) 6.301 11.435 ( -3.378 -1.950 4.144) 5.691 11.745 ( -2.027 -1.171 -2.508) 3.431 11.780 ( -3.301 -1.906 -5.820) 6.957 11.850 ( 2.552 1.473 1.541) 3.325 12.035 ( -0.859 -0.496 -0.142) 1.002 12.063 ( -2.669 -1.541 1.360) 3.368 12.204 ( 5.486 3.167 -3.660) 7.316 12.271 ( -3.237 -1.869 -1.638) 4.081 12.315 ( 0.313 0.181 4.139) 4.155 12.398 ( -3.674 -2.121 2.285) 4.819 12.440 ( -1.732 -1.000 -0.019) 2.000 12.516 ( -0.039 -0.022 -0.072) 0.085 12.535 ( -7.460 -4.307 0.373) 8.622 12.600 ( -3.878 -2.239 -1.420) 4.698 12.666 ( -10.087 -5.824 -1.128) 11.702 12.765 ( -1.967 -1.136 0.213) 2.281 12.825 ( -0.806 -0.465 1.180) 1.503 12.970 ( -0.916 -0.529 9.960) 10.016 13.079 ( 5.783 3.339 0.552) 6.701 13.100 ( 0.238 0.137 -5.468) 5.475 13.159 ( 1.604 0.926 -4.295) 4.677 13.163 ( 1.462 0.844 -1.954) 2.582 13.219 ( -1.015 -0.586 -0.161) 1.183 13.452 ( -4.822 -2.784 8.205) 9.915 13.482 ( -3.435 -1.983 3.584) 5.346 13.537 ( 0.685 0.396 -2.975) 3.078 13.563 ( -2.742 -1.583 0.169) 3.170 13.613 ( -2.955 -1.706 0.408) 3.437 13.746 ( -5.865 -3.386 -10.288) 12.316 14.009 ( -6.113 -3.529 1.982) 7.332 14.083 ( -8.188 -4.727 4.644) 10.534 14.099 ( -5.213 -3.010 -0.491) 6.040 14.217 ( 0.255 0.147 -0.295) 0.416 14.249 ( -7.247 -4.184 0.353) 8.375 14.425 ( -1.849 -1.067 -0.128) 2.139 15.015 ( 6.419 3.706 0.425) 7.424 15.111 ( 0.781 0.451 0.212) 0.926 15.634 ( 4.789 2.765 12.014) 13.225 15.803 ( 4.630 2.673 -5.388) 7.590 15.866 ( 5.925 3.421 -0.537) 6.863 15.894 ( 3.983 2.299 -0.660) 4.646 15.944 ( 4.152 2.397 0.245) 4.801 15.967 ( 2.192 1.266 0.381) 2.560 16.029 ( 3.774 2.179 -1.455) 4.594 16.049 ( 3.008 1.737 -0.490) 3.508 16.130 ( 2.948 1.702 0.589) 3.454 16.136 ( 3.317 1.915 0.647) 3.884 16.169 ( 3.514 2.029 -3.862) 5.602 16.237 ( 6.311 3.644 -2.525) 7.713 16.484 ( 1.469 0.848 0.004) 1.697 16.535 ( 0.959 0.553 -0.591) 1.255 16.708 ( 6.440 3.718 1.838) 7.660 16.750 ( 7.851 4.533 2.967) 9.539 18.062 ( 0.461 0.266 0.037) 0.534 18.177 ( -4.821 -2.784 -1.284) 5.713 18.277 ( 0.644 0.372 -0.061) 0.746 18.304 ( -0.567 -0.327 -0.323) 0.730 18.418 ( 0.287 0.166 0.024) 0.332 18.586 ( 1.502 0.867 0.000) 1.735 18.598 ( 0.487 0.281 -0.021) 0.563 18.918 ( -23.975 -13.842 -15.039) 31.505 19.522 ( 4.783 2.762 -0.260) 5.529 20.169 ( 5.805 3.352 1.770) 6.933 20.669 ( 19.132 11.046 8.171) 23.554 20.834 ( 9.795 5.655 -1.647) 11.430 21.097 ( 3.565 2.059 0.146) 4.120 21.221 ( -4.428 -2.557 -0.096) 5.114 21.997 ( -0.273 -0.158 0.129) 0.341 22.103 ( -3.520 -2.033 -0.106) 4.067 ======================= Grid point 101 (22/31) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 12.916 -12.978 33.383) 38.075 1.125 ( 21.582 11.415 4.525) 24.830 1.459 ( 0.270 17.416 -18.214) 25.202 1.588 ( -6.988 0.526 -26.329) 27.246 2.124 ( 1.475 -3.027 6.024) 6.902 2.288 ( 4.974 21.328 16.537) 27.442 2.480 ( 6.539 12.114 8.319) 16.085 2.605 ( -2.144 -0.410 0.267) 2.199 2.647 ( 7.622 18.273 6.766) 20.923 2.770 ( 4.105 8.166 4.879) 10.360 2.927 ( 3.741 7.884 -6.879) 11.112 3.000 ( 3.896 4.329 1.663) 6.057 3.056 ( 4.178 9.725 -3.607) 11.183 3.204 ( 4.549 7.863 -5.402) 10.569 3.388 ( 1.715 4.294 3.229) 5.640 3.440 ( 13.937 14.351 -21.781) 29.574 3.513 ( 3.545 7.679 -6.282) 10.535 4.141 ( -0.896 -3.524 -2.537) 4.434 4.246 ( 0.701 -3.009 -2.070) 3.719 4.426 ( -1.673 -1.640 4.896) 5.428 4.511 ( -6.876 -2.319 -0.369) 7.266 4.618 ( 1.354 3.458 4.859) 6.116 4.669 ( -1.101 0.009 11.641) 11.693 4.769 ( 0.492 -0.044 9.566) 9.578 4.888 ( 4.816 3.690 -0.065) 6.068 4.901 ( 4.155 4.996 0.290) 6.504 4.982 ( 7.368 4.515 -6.267) 10.674 5.018 ( 2.775 5.183 6.833) 9.014 5.081 ( 1.916 1.934 -10.270) 10.624 5.231 ( 1.996 7.124 -2.201) 7.719 5.393 ( 5.795 2.977 5.704) 8.659 5.469 ( 0.393 10.941 -0.949) 10.989 5.614 ( 2.412 3.595 1.189) 4.490 5.705 ( 5.573 9.297 -1.094) 10.894 5.875 ( 0.668 0.671 -2.303) 2.490 5.953 ( 2.038 5.753 -2.404) 6.560 6.488 ( -3.645 -7.248 0.163) 8.115 6.750 ( -4.117 -6.472 -0.667) 7.699 7.175 ( 3.644 6.236 4.496) 8.508 7.333 ( -1.795 -3.897 -6.473) 7.766 7.489 ( -4.696 -10.128 3.667) 11.751 7.562 ( -4.848 -6.201 1.575) 8.028 7.619 ( -6.690 -8.100 -3.132) 10.963 7.680 ( -2.952 -7.759 -3.282) 8.927 7.981 ( -2.464 -4.261 2.967) 5.747 8.703 ( -4.040 -6.477 -4.906) 9.074 9.408 ( -1.738 -4.422 14.044) 14.826 9.702 ( -3.960 -6.101 -8.583) 11.250 11.122 ( -0.490 -0.410 2.247) 2.336 11.277 ( -1.550 -2.546 -3.665) 4.724 11.480 ( 3.628 2.863 4.974) 6.790 11.515 ( 3.420 4.288 4.639) 7.184 11.768 ( -2.533 1.329 2.618) 3.878 11.778 ( -2.366 1.402 -6.846) 7.378 11.850 ( 2.918 0.086 -3.442) 4.513 12.012 ( -1.251 -1.983 -0.755) 2.463 12.125 ( 1.563 1.785 1.825) 2.993 12.159 ( -1.958 1.034 -0.514) 2.273 12.233 ( 2.925 0.435 -1.708) 3.415 12.376 ( -2.666 1.554 3.965) 5.025 12.467 ( 4.325 1.834 -2.434) 5.291 12.541 ( 8.942 3.356 4.065) 10.380 12.581 ( 3.383 3.597 -0.983) 5.035 12.614 ( -2.242 8.464 -1.844) 8.948 12.649 ( 0.616 3.588 0.280) 3.651 12.759 ( 1.694 5.706 1.063) 6.047 12.808 ( 1.820 3.196 -0.254) 3.686 12.853 ( 1.280 0.504 3.402) 3.670 12.900 ( -2.840 -6.284 5.213) 8.644 13.021 ( 0.159 -4.344 -0.535) 4.380 13.076 ( -1.430 -0.897 0.928) 1.927 13.125 ( -2.879 -2.257 -1.817) 4.085 13.153 ( -0.148 3.417 -3.243) 4.714 13.335 ( 8.717 3.484 0.912) 9.432 13.469 ( -2.677 4.524 -0.523) 5.283 13.599 ( 5.190 4.832 0.251) 7.096 13.611 ( 3.713 6.266 3.168) 7.943 13.656 ( 6.766 1.939 -1.992) 7.315 13.686 ( 3.846 9.431 -2.275) 10.436 13.864 ( 4.921 8.093 -4.957) 10.690 14.098 ( 0.532 7.304 -2.179) 7.641 14.133 ( -0.447 4.399 4.293) 6.163 14.197 ( -0.326 3.943 4.185) 5.759 14.309 ( 9.487 5.987 -0.648) 11.237 14.395 ( 5.476 10.334 1.814) 11.835 14.487 ( 3.515 4.899 -0.711) 6.072 14.955 ( -0.773 -3.445 -1.933) 4.025 15.074 ( -1.430 -2.254 0.539) 2.723 15.540 ( -5.746 0.617 8.642) 10.397 15.729 ( -2.008 -5.135 -5.439) 7.745 15.757 ( -2.911 -9.257 -1.316) 9.793 15.813 ( -2.960 -6.842 -1.382) 7.582 15.845 ( -4.528 -7.822 -0.565) 9.055 15.910 ( -2.569 -4.098 -0.463) 4.859 15.948 ( -3.453 -5.835 1.281) 6.900 15.977 ( -2.725 -6.267 -1.049) 6.914 16.050 ( -3.715 -5.967 0.788) 7.073 16.073 ( -3.502 -4.713 -3.628) 6.902 16.091 ( -2.184 -2.629 -0.023) 3.418 16.148 ( -2.153 -5.395 -1.659) 6.041 16.443 ( -1.671 -2.995 0.024) 3.429 16.487 ( -2.949 -5.212 0.452) 6.006 16.571 ( -5.405 -8.055 3.426) 10.288 16.621 ( -4.275 -7.780 0.289) 8.882 18.059 ( -0.186 -0.263 0.094) 0.336 18.204 ( -0.319 -0.994 -0.034) 1.045 18.281 ( -0.792 -1.132 -0.070) 1.384 18.330 ( 2.239 3.001 0.040) 3.745 18.413 ( -0.146 -0.253 0.066) 0.300 18.555 ( -1.232 -2.172 -0.017) 2.497 18.590 ( -0.192 -0.334 0.002) 0.385 19.194 ( 4.958 10.218 -9.619) 14.884 19.420 ( -3.670 -6.424 -0.171) 7.401 20.025 ( -6.146 -10.914 3.635) 13.043 20.393 ( -7.514 -12.142 3.100) 14.611 20.645 ( -6.826 -12.046 -1.428) 13.919 21.048 ( -0.984 -1.764 0.201) 2.030 21.304 ( 2.919 5.074 -0.144) 5.856 22.003 ( 0.243 0.498 0.218) 0.596 22.177 ( 2.866 4.985 -0.128) 5.752 ======================= Grid point 102 (23/31) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 12.415 -13.132 11.154) 21.236 1.340 ( -9.839 -1.212 -19.325) 21.720 1.423 ( 1.537 2.855 -7.246) 7.938 1.702 ( 0.369 11.007 -3.324) 11.504 2.206 ( 7.844 9.357 0.131) 12.210 2.432 ( 5.013 0.474 0.619) 5.073 2.546 ( -1.252 -1.822 -0.170) 2.218 2.696 ( -2.752 2.170 5.711) 6.701 2.790 ( 5.188 11.627 6.331) 14.219 3.078 ( 4.934 7.635 5.394) 10.570 3.093 ( 0.201 4.658 5.741) 7.396 3.182 ( 10.614 12.578 3.241) 16.773 3.310 ( 8.842 13.645 -0.436) 16.266 3.372 ( 7.485 13.073 5.992) 16.212 3.469 ( 2.316 6.704 1.007) 7.164 3.664 ( 7.386 3.568 -9.762) 12.751 3.851 ( 11.085 10.110 -14.516) 20.876 4.072 ( 0.626 -8.469 -2.957) 8.993 4.232 ( 6.897 0.762 -7.524) 10.236 4.392 ( 0.228 3.159 2.882) 4.282 4.510 ( 0.281 1.115 7.727) 7.812 4.622 ( 0.268 0.054 -0.343) 0.438 4.751 ( 7.040 -0.566 9.884) 12.148 4.770 ( 2.176 3.836 3.543) 5.657 4.971 ( -1.281 3.095 1.343) 3.609 5.028 ( 4.585 4.665 -0.875) 6.599 5.100 ( 5.238 4.844 -4.171) 8.265 5.227 ( 7.524 8.208 -7.257) 13.291 5.263 ( 8.292 13.476 1.276) 15.874 5.332 ( 3.439 8.136 2.772) 9.258 5.549 ( 3.787 8.108 -4.546) 10.037 5.627 ( 8.999 2.209 8.129) 12.327 5.711 ( 1.944 5.316 0.229) 5.665 5.816 ( 1.901 4.651 -8.855) 10.181 5.953 ( 6.516 3.001 2.853) 7.720 6.092 ( 5.269 7.905 -0.591) 9.518 6.339 ( -4.966 -6.912 0.856) 8.554 6.579 ( -7.147 -7.235 -0.716) 10.195 7.120 ( -5.239 -7.664 -1.745) 9.446 7.197 ( -10.843 -12.724 5.932) 17.738 7.333 ( -7.297 -6.431 5.305) 11.079 7.363 ( -9.737 -10.551 -5.568) 15.399 7.455 ( -4.519 -5.208 -3.220) 7.610 7.598 ( 4.104 3.850 -2.019) 5.979 7.896 ( -2.389 -2.742 2.354) 4.332 8.536 ( -6.839 -7.648 -3.677) 10.898 9.336 ( -1.291 -3.809 10.878) 11.598 9.539 ( -6.950 -6.786 -7.663) 12.372 11.107 ( -1.138 0.380 1.843) 2.200 11.221 ( -2.483 -1.315 -3.109) 4.191 11.585 ( 5.596 0.708 6.675) 8.739 11.631 ( 4.166 4.264 -0.071) 5.961 11.699 ( -4.963 1.307 0.275) 5.139 11.731 ( -3.896 0.976 -1.064) 4.156 11.919 ( 1.313 -0.329 -1.496) 2.017 11.982 ( 2.220 0.466 -2.853) 3.645 12.156 ( 1.801 -2.405 1.250) 3.254 12.183 ( 2.012 4.001 -0.833) 4.555 12.324 ( 0.839 0.777 1.097) 1.584 12.344 ( 1.568 0.423 2.892) 3.317 12.526 ( 1.787 0.373 -1.658) 2.466 12.600 ( -4.097 4.840 -0.765) 6.387 12.636 ( -0.189 3.140 -0.220) 3.153 12.689 ( -0.727 4.291 -0.881) 4.441 12.771 ( 0.729 -6.138 -0.729) 6.224 12.788 ( 9.289 3.259 2.007) 10.047 12.832 ( 0.618 0.051 1.895) 1.994 12.859 ( -1.253 -0.670 1.621) 2.155 12.886 ( 2.860 -2.421 -0.588) 3.793 12.962 ( -0.329 -2.298 -3.150) 3.912 13.053 ( -1.082 -1.835 -1.198) 2.444 13.091 ( 0.491 3.289 4.705) 5.761 13.289 ( 8.162 9.468 -2.766) 12.803 13.421 ( 1.283 -1.709 7.663) 7.956 13.593 ( 4.084 9.151 -2.034) 10.225 13.656 ( 1.552 6.488 -3.359) 7.469 13.801 ( 8.311 -0.244 -3.263) 8.932 13.812 ( 7.323 8.917 -0.946) 11.577 13.903 ( 8.186 8.638 -0.992) 11.941 14.046 ( -3.659 -4.554 -0.297) 5.849 14.074 ( 6.959 10.873 -1.448) 12.991 14.233 ( 3.243 8.023 -1.460) 8.776 14.295 ( 1.791 10.012 7.970) 12.922 14.538 ( 11.000 3.939 -1.971) 11.849 14.601 ( 5.263 8.854 1.555) 10.417 14.667 ( 8.562 9.914 0.933) 13.133 14.920 ( -1.014 0.400 0.571) 1.231 15.050 ( 1.071 -1.913 -0.628) 2.281 15.461 ( -5.169 1.380 2.817) 6.046 15.578 ( -7.042 -8.638 -0.960) 11.186 15.591 ( -8.085 -8.223 -0.035) 11.532 15.628 ( -7.162 -9.571 -1.083) 12.003 15.698 ( -3.538 -5.490 -3.359) 7.345 15.787 ( -5.408 -7.284 0.872) 9.114 15.809 ( -5.721 -5.271 -0.828) 7.823 15.845 ( -1.915 -8.742 -1.735) 9.115 15.904 ( -5.357 -6.609 1.500) 8.639 15.954 ( -4.566 -3.220 -2.825) 6.261 16.035 ( -2.183 -1.827 0.163) 2.852 16.065 ( -2.348 -3.444 -1.070) 4.303 16.314 ( -7.060 -8.439 3.335) 11.497 16.375 ( -6.870 -7.447 0.334) 10.138 16.385 ( -1.937 -4.978 -0.376) 5.355 16.485 ( -4.292 -3.640 0.709) 5.673 18.047 ( -1.133 0.299 0.033) 1.172 18.181 ( 0.009 -2.250 0.262) 2.265 18.245 ( -1.408 -1.455 -0.190) 2.033 18.376 ( 0.609 0.613 0.214) 0.891 18.410 ( -0.238 0.275 0.199) 0.414 18.505 ( -2.036 -1.866 -0.043) 2.762 18.593 ( 0.712 0.521 0.004) 0.882 19.167 ( -6.958 -7.690 -1.421) 10.468 19.387 ( 1.381 1.524 -2.206) 3.016 19.787 ( -7.853 -9.127 2.016) 12.208 20.198 ( -5.193 -5.775 0.116) 7.767 20.399 ( -7.895 -9.470 -0.403) 12.336 21.053 ( 1.291 2.244 0.072) 2.590 21.398 ( 2.988 2.543 -0.063) 3.925 22.015 ( 0.554 0.368 0.246) 0.709 22.282 ( 3.469 3.966 -0.120) 5.271 ======================= Grid point 103 (24/31) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 2.883 -1.688 -9.076) 9.671 1.149 ( -3.736 -6.433 -11.125) 13.383 1.427 ( -7.658 0.852 0.954) 7.764 1.702 ( -2.315 2.222 -0.931) 3.341 2.406 ( -2.383 8.883 -9.456) 13.191 2.522 ( -0.783 1.931 4.128) 4.624 2.562 ( 3.784 12.982 0.913) 13.553 2.738 ( 7.546 -0.515 11.334) 13.626 2.961 ( 5.275 -0.567 2.981) 6.085 3.024 ( -3.397 0.159 1.852) 3.872 3.212 ( 0.708 9.538 4.675) 10.646 3.272 ( -2.215 1.663 0.230) 2.779 3.501 ( -0.402 8.278 0.943) 8.341 3.586 ( 3.822 6.825 1.686) 8.002 3.688 ( 7.107 0.255 -5.648) 9.081 3.780 ( -0.436 0.672 -4.882) 4.948 3.992 ( 5.993 1.676 -4.928) 7.938 4.065 ( 10.513 -3.689 4.559) 12.038 4.385 ( 1.647 4.309 4.139) 6.198 4.473 ( 0.553 -3.224 3.033) 4.461 4.569 ( 3.643 -5.780 0.988) 6.903 4.695 ( 8.640 16.154 -8.338) 20.127 4.832 ( 5.566 -1.048 5.099) 7.621 4.957 ( -1.990 3.631 1.371) 4.361 5.010 ( 9.632 7.973 -0.270) 12.507 5.144 ( 6.697 2.241 -1.859) 7.302 5.219 ( 1.088 8.921 1.131) 9.058 5.419 ( -0.230 9.437 0.597) 9.459 5.448 ( 7.831 4.690 -3.641) 9.827 5.575 ( 0.856 6.782 2.069) 7.142 5.662 ( 8.997 8.021 -3.339) 12.507 5.690 ( -5.253 3.471 -10.284) 12.058 5.841 ( 8.355 0.202 6.908) 10.843 5.985 ( 9.234 5.916 4.343) 11.795 6.076 ( 2.566 2.011 1.839) 3.743 6.204 ( 0.228 -2.695 -0.217) 2.713 6.291 ( 5.826 4.514 -1.567) 7.535 6.393 ( -4.149 -4.119 -2.480) 6.350 6.829 ( -12.501 -16.140 3.932) 20.790 6.918 ( -7.546 -8.928 1.254) 11.757 7.052 ( -13.617 -7.868 -6.878) 17.165 7.108 ( -9.479 -7.095 2.711) 12.147 7.294 ( -3.700 -6.475 -0.683) 7.489 7.755 ( 3.279 2.791 1.488) 4.556 7.897 ( 3.213 4.523 -0.039) 5.549 8.334 ( -6.024 -7.902 -1.017) 9.988 9.298 ( 0.695 -2.640 6.741) 7.273 9.343 ( -7.369 -5.699 -6.231) 11.207 11.095 ( -1.323 1.593 1.382) 2.490 11.171 ( -2.434 0.199 -2.550) 3.530 11.619 ( -4.621 -0.360 -5.998) 7.580 11.625 ( -3.634 2.112 2.483) 4.882 11.699 ( 5.747 0.738 5.519) 8.002 11.798 ( 4.404 4.522 4.261) 7.615 11.893 ( -1.299 -0.594 -0.645) 1.567 12.082 ( 3.886 3.133 -2.720) 5.685 12.133 ( 0.438 -4.280 0.535) 4.336 12.254 ( -1.956 2.712 0.232) 3.352 12.330 ( 3.420 2.657 1.443) 4.565 12.365 ( -2.568 2.129 -2.084) 3.933 12.553 ( 1.457 -0.626 0.134) 1.591 12.607 ( 0.517 -0.890 -1.030) 1.456 12.658 ( 1.674 -3.116 2.147) 4.137 12.674 ( -0.118 1.583 0.939) 1.844 12.713 ( -3.570 -0.583 -1.876) 4.075 12.789 ( -2.333 -2.193 -0.205) 3.208 12.836 ( 1.266 -0.787 -0.427) 1.551 12.868 ( -1.384 -4.047 -0.242) 4.284 12.910 ( 3.242 -1.061 -1.895) 3.902 13.014 ( 3.553 0.892 -1.028) 3.805 13.069 ( 4.377 -0.415 -0.365) 4.412 13.160 ( 0.997 5.050 1.862) 5.474 13.398 ( -0.840 -2.281 4.258) 4.903 13.550 ( 11.128 3.840 -3.498) 12.281 13.639 ( -0.800 1.164 4.188) 4.419 13.815 ( 4.465 3.479 0.115) 5.662 13.940 ( 5.123 4.495 -2.088) 7.128 13.955 ( -0.615 -3.127 -0.642) 3.251 14.027 ( 4.734 11.631 -3.796) 13.119 14.132 ( 8.153 8.659 0.351) 11.899 14.231 ( -3.007 11.241 -5.598) 12.913 14.378 ( 2.110 8.555 2.476) 9.152 14.486 ( 10.367 7.788 7.295) 14.877 14.741 ( 2.983 5.527 -0.688) 6.318 14.761 ( 7.606 3.860 0.727) 8.560 14.905 ( 5.666 6.565 1.016) 8.731 14.948 ( 3.410 4.388 1.683) 5.806 15.058 ( 0.144 0.323 -2.284) 2.311 15.281 ( -10.679 -8.432 0.949) 13.640 15.351 ( -7.359 -10.048 1.051) 12.499 15.370 ( -6.612 -6.187 -2.625) 9.428 15.488 ( -2.824 -0.650 -0.468) 2.935 15.564 ( -4.310 -6.195 -0.138) 7.548 15.624 ( -4.004 -6.329 1.697) 7.679 15.654 ( -4.746 -6.608 -1.964) 8.369 15.742 ( -2.756 -6.032 -1.166) 6.733 15.773 ( -1.785 -3.729 0.235) 4.141 15.860 ( -2.925 -1.780 -3.499) 4.895 15.971 ( -2.930 -2.879 1.165) 4.270 15.994 ( -2.155 -2.899 -0.955) 3.737 16.126 ( -4.836 -5.627 2.786) 7.925 16.179 ( -4.976 -6.246 -0.201) 7.988 16.336 ( 0.194 -3.080 -0.062) 3.087 16.390 ( -3.368 -2.052 0.738) 4.012 18.030 ( -1.192 0.644 0.004) 1.354 18.164 ( 0.096 -1.270 0.086) 1.276 18.213 ( -0.242 -1.789 -0.132) 1.811 18.376 ( -0.632 -0.044 0.247) 0.680 18.407 ( -0.340 0.419 0.095) 0.548 18.453 ( -1.985 -1.010 -0.055) 2.228 18.637 ( 3.329 1.614 -0.002) 3.699 18.949 ( -7.908 -7.527 -0.174) 10.919 19.405 ( 0.226 -0.319 -0.469) 0.610 19.606 ( -4.569 -4.576 0.051) 6.466 20.086 ( -2.855 -2.599 -0.118) 3.863 20.212 ( -4.455 -5.523 0.010) 7.096 21.116 ( 1.495 3.872 0.022) 4.151 21.451 ( 1.900 -0.448 -0.004) 1.952 22.027 ( 0.592 -0.046 0.219) 0.633 22.363 ( 2.112 2.095 -0.123) 2.977 ======================= Grid point 104 (25/31) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -12.617 -4.518 -0.429) 13.408 1.129 ( 3.253 0.835 -8.871) 9.485 1.327 ( 0.983 6.825 -5.512) 8.827 1.712 ( 0.709 0.283 -0.669) 1.015 2.352 ( -7.663 3.538 -3.909) 9.302 2.512 ( -6.051 1.135 7.720) 9.874 2.698 ( -8.257 15.325 0.101) 17.408 2.851 ( 10.882 -5.189 11.684) 16.789 2.970 ( 1.817 -1.538 2.841) 3.706 3.128 ( 6.676 3.761 -9.880) 12.503 3.217 ( -3.411 2.127 -0.719) 4.084 3.294 ( -1.934 7.850 1.248) 8.181 3.507 ( -4.056 3.012 2.059) 5.456 3.658 ( -4.556 0.613 0.407) 4.615 3.677 ( 2.060 -10.230 -12.607) 16.365 3.758 ( -0.810 6.470 9.368) 11.414 4.058 ( 6.505 -8.875 -2.129) 11.208 4.232 ( 2.617 -1.210 -0.615) 2.948 4.385 ( 2.046 -2.056 5.689) 6.386 4.512 ( 1.152 0.376 -2.667) 2.929 4.542 ( 1.241 -2.024 -0.744) 2.488 4.795 ( -5.327 -4.453 5.150) 8.645 4.894 ( -4.385 8.293 2.360) 9.673 5.004 ( 2.648 1.289 -7.172) 7.753 5.158 ( 1.995 6.707 -0.643) 7.027 5.261 ( -9.729 -0.460 3.959) 10.514 5.343 ( 5.709 2.992 5.653) 8.573 5.419 ( -5.645 1.692 -0.734) 5.938 5.510 ( -2.802 6.821 -4.298) 8.535 5.567 ( -1.254 -1.129 0.447) 1.746 5.610 ( -6.131 3.989 -9.415) 11.923 5.806 ( -6.077 -1.263 6.337) 8.870 5.978 ( 8.998 4.262 3.443) 10.535 6.030 ( 0.596 -3.115 -4.567) 5.560 6.211 ( 1.310 0.603 1.851) 2.346 6.251 ( -2.980 0.029 -0.728) 3.068 6.332 ( 12.794 1.131 -1.134) 12.894 6.415 ( -3.405 -7.427 1.312) 8.275 6.581 ( -0.855 -4.416 1.214) 4.659 6.751 ( 1.021 -0.133 -3.985) 4.116 6.824 ( -2.617 -2.888 -0.057) 3.897 6.973 ( 2.400 0.989 1.408) 2.953 7.241 ( 2.715 -2.536 -1.477) 3.998 7.779 ( -1.606 0.759 2.077) 2.733 7.968 ( -2.161 1.939 -1.346) 3.200 8.249 ( 4.376 -3.288 0.939) 5.553 9.199 ( -3.025 -2.141 -1.593) 4.034 9.323 ( 3.821 -0.901 1.217) 4.110 11.095 ( -1.014 2.332 1.221) 2.821 11.147 ( -1.139 1.474 -2.377) 3.020 11.549 ( -3.231 0.630 -2.190) 3.953 11.599 ( -2.645 3.961 2.441) 5.352 11.817 ( 6.578 0.670 5.022) 8.302 11.869 ( 1.843 -2.618 -0.179) 3.206 11.878 ( -0.534 1.016 -1.854) 2.180 12.101 ( -4.526 -0.245 1.697) 4.840 12.113 ( -0.113 -1.079 -0.415) 1.161 12.243 ( -0.361 3.573 0.887) 3.699 12.319 ( -4.904 6.133 -1.165) 7.938 12.445 ( 1.943 -0.111 -3.195) 3.741 12.517 ( 0.660 -3.175 -0.370) 3.264 12.596 ( 0.202 -1.044 0.147) 1.073 12.665 ( -0.633 -2.038 0.270) 2.151 12.680 ( 2.978 -2.325 0.021) 3.779 12.727 ( 3.522 1.271 2.615) 4.567 12.750 ( 0.322 0.049 0.848) 0.909 12.785 ( -1.344 -4.173 -1.852) 4.760 12.863 ( 1.846 -1.695 -1.149) 2.757 12.936 ( 0.826 -2.116 -1.429) 2.684 13.034 ( -1.051 -0.234 -0.990) 1.463 13.139 ( 0.517 3.089 -1.229) 3.365 13.185 ( -0.010 -1.673 0.506) 1.748 13.353 ( -0.126 -3.389 4.314) 5.488 13.594 ( -4.205 -0.844 3.218) 5.361 13.726 ( 6.226 -1.632 -2.469) 6.894 13.863 ( 2.358 -3.530 2.947) 5.168 13.934 ( 1.725 -3.446 -0.468) 3.882 14.024 ( -1.384 3.696 -3.027) 4.974 14.150 ( -7.067 6.971 -3.816) 10.635 14.209 ( -7.396 11.413 -1.822) 13.721 14.360 ( 2.381 8.861 1.581) 9.311 14.413 ( -6.038 4.457 -1.055) 7.578 14.708 ( -1.112 0.878 7.145) 7.284 14.750 ( 2.171 5.167 4.803) 7.381 14.873 ( 2.382 -0.004 -3.139) 3.941 14.947 ( -8.641 -5.767 -8.682) 13.539 15.022 ( -0.789 0.406 1.825) 2.030 15.048 ( 4.351 3.909 3.134) 6.636 15.152 ( 1.347 0.105 0.447) 1.423 15.210 ( -3.312 -4.311 -2.251) 5.884 15.264 ( 4.977 -0.438 2.598) 5.632 15.453 ( -0.533 0.266 -0.113) 0.606 15.498 ( 1.651 -2.696 -2.854) 4.259 15.528 ( 1.211 -5.356 -0.299) 5.499 15.577 ( 2.045 -0.729 4.457) 4.958 15.674 ( 0.654 -2.935 -2.663) 4.016 15.738 ( 1.092 -2.816 0.477) 3.058 15.820 ( -0.715 -0.060 -4.015) 4.079 15.906 ( 0.873 -1.574 2.387) 2.990 15.956 ( 1.009 -1.150 -1.266) 1.985 16.068 ( 1.571 -0.557 0.494) 1.739 16.106 ( 1.082 -2.256 0.551) 2.562 16.328 ( -0.568 -0.911 0.966) 1.445 16.341 ( 1.761 -1.378 -0.117) 2.239 18.023 ( -0.573 1.054 -0.011) 1.200 18.160 ( 0.540 -0.508 -0.299) 0.799 18.201 ( 0.897 -1.647 -0.005) 1.875 18.365 ( -0.588 0.570 0.479) 0.949 18.411 ( -0.136 0.203 -0.004) 0.245 18.425 ( -0.320 0.490 0.001) 0.585 18.722 ( 0.570 -1.318 -0.125) 1.441 18.791 ( 0.847 -0.876 0.068) 1.220 19.401 ( 0.144 -0.675 0.422) 0.809 19.545 ( 0.615 -0.675 -0.728) 1.168 20.047 ( 0.080 -0.219 -0.037) 0.236 20.145 ( 1.074 -1.771 -0.054) 2.072 21.154 ( -1.575 2.754 0.012) 3.172 21.463 ( 1.146 -2.011 0.021) 2.314 22.032 ( 0.270 -0.438 0.193) 0.549 22.393 ( -0.212 0.364 -0.125) 0.440 ======================= Grid point 106 (26/31) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -14.325 1.348 4.615) 15.110 1.249 ( 6.383 4.374 -5.026) 9.227 1.488 ( 4.901 2.046 -7.473) 9.168 1.733 ( 1.468 2.836 -2.804) 4.250 2.268 ( -5.712 4.299 4.250) 8.317 2.383 ( -8.208 1.692 4.341) 9.438 2.580 ( -14.840 6.770 -0.203) 16.312 2.896 ( -3.652 -2.800 -0.505) 4.629 2.995 ( 5.406 -7.260 6.699) 11.261 3.181 ( -4.091 3.097 5.268) 7.354 3.278 ( -1.246 0.916 1.289) 2.013 3.318 ( 2.149 1.674 -11.497) 11.815 3.464 ( 0.554 -3.055 -2.057) 3.724 3.524 ( -8.102 1.632 1.902) 8.481 3.606 ( -2.589 -3.299 -7.367) 8.477 3.819 ( -1.256 5.162 8.263) 9.823 4.004 ( -3.772 -8.475 -8.110) 12.322 4.142 ( -4.462 -9.473 -3.070) 10.912 4.369 ( -15.886 -5.892 8.806) 19.095 4.436 ( -2.660 1.069 1.432) 3.204 4.563 ( 5.352 -5.901 0.370) 7.975 4.603 ( -8.531 5.321 0.389) 10.062 4.887 ( -8.087 -3.417 1.521) 8.910 4.898 ( -6.741 4.025 4.359) 8.980 5.023 ( -4.514 -5.920 -3.831) 8.372 5.184 ( -7.681 -6.792 1.369) 10.344 5.267 ( -4.666 3.912 -4.922) 7.829 5.378 ( -7.714 -2.430 -2.706) 8.529 5.431 ( -13.160 0.061 2.332) 13.365 5.458 ( -2.669 4.577 7.748) 9.387 5.615 ( -5.093 8.666 -5.026) 11.238 5.644 ( -9.768 -3.862 0.551) 10.519 5.986 ( -1.358 -2.857 -3.672) 4.846 6.045 ( -5.098 -6.893 2.049) 8.815 6.127 ( -7.983 -6.992 -1.474) 10.714 6.180 ( 0.546 -0.496 1.794) 1.940 6.264 ( -7.889 -2.099 -1.046) 8.230 6.395 ( 7.393 2.368 -3.195) 8.394 6.817 ( 20.735 3.707 3.838) 21.411 6.873 ( 9.783 3.712 4.557) 11.412 7.029 ( 16.325 6.363 -4.052) 17.984 7.177 ( 12.862 5.269 -2.241) 14.079 7.304 ( 5.451 -1.209 -1.684) 5.832 7.721 ( -4.944 -0.652 3.444) 6.060 7.902 ( -4.167 -0.501 -0.192) 4.201 8.368 ( 9.546 0.212 -2.980) 10.003 9.205 ( 3.064 1.883 5.356) 6.451 9.415 ( 7.015 0.311 -3.549) 7.867 11.102 ( -0.550 1.833 1.332) 2.332 11.165 ( 0.968 2.296 -2.592) 3.595 11.521 ( -1.703 1.847 2.101) 3.275 11.610 ( -1.267 4.425 2.804) 5.390 11.844 ( -0.218 -5.179 -7.622) 9.217 11.866 ( -0.564 -1.929 0.553) 2.085 11.913 ( 2.544 0.100 0.610) 2.618 11.988 ( -5.558 0.469 4.617) 7.241 12.089 ( -0.015 -1.483 1.238) 1.933 12.260 ( -3.853 1.439 -1.336) 4.325 12.327 ( -0.570 5.806 1.863) 6.124 12.407 ( -0.227 -2.121 -3.538) 4.131 12.540 ( 0.027 -0.980 0.786) 1.257 12.566 ( -0.436 -2.233 1.843) 2.928 12.658 ( -0.804 3.049 1.130) 3.349 12.707 ( 1.189 -0.961 -0.701) 1.682 12.737 ( 0.698 -2.434 -3.214) 4.091 12.790 ( 2.656 0.924 -0.057) 2.812 12.834 ( 5.584 -0.240 1.950) 5.919 12.852 ( -0.120 -3.190 -1.824) 3.677 12.892 ( -0.939 -2.703 -0.498) 2.904 13.001 ( -1.460 -0.736 -0.193) 1.647 13.086 ( -4.606 -4.607 -1.369) 6.657 13.185 ( -1.379 3.724 -0.096) 3.972 13.331 ( -1.047 -1.452 7.146) 7.367 13.460 ( -8.397 -2.414 3.245) 9.321 13.745 ( -0.581 -3.700 -3.964) 5.453 13.840 ( -0.738 -4.689 2.876) 5.550 13.914 ( -6.289 -0.069 -2.888) 6.921 13.966 ( -3.863 -0.955 -0.379) 3.998 14.002 ( -9.576 2.282 -2.341) 10.119 14.159 ( -10.037 4.506 -0.536) 11.015 14.165 ( -13.697 -2.328 -1.583) 13.983 14.438 ( -5.047 4.308 -2.581) 7.120 14.609 ( -7.021 -3.213 5.732) 9.617 14.667 ( -11.985 -7.111 -7.152) 15.664 14.775 ( -8.102 3.327 9.980) 13.278 14.855 ( -4.961 -3.468 -2.210) 6.444 14.988 ( -1.831 -2.455 3.002) 4.289 15.031 ( -3.913 0.430 -3.093) 5.007 15.297 ( 11.844 5.058 2.814) 13.183 15.319 ( 12.252 3.338 -2.350) 12.914 15.411 ( 10.675 0.619 -2.538) 10.990 15.516 ( 2.702 1.892 3.212) 4.604 15.527 ( 3.552 3.600 -4.091) 6.505 15.608 ( 8.979 -0.217 0.536) 8.998 15.655 ( 5.761 0.619 1.768) 6.058 15.723 ( 7.864 -2.005 -2.210) 8.411 15.768 ( 4.744 -0.030 1.382) 4.942 15.860 ( 3.623 2.371 -2.666) 5.085 15.964 ( 4.160 1.282 1.398) 4.572 15.991 ( 2.433 0.510 -0.636) 2.566 16.157 ( 6.961 0.456 1.138) 7.068 16.174 ( 8.862 1.443 -0.532) 8.994 16.329 ( 2.678 -1.699 0.395) 3.196 16.393 ( 3.234 1.852 0.508) 3.762 18.031 ( 0.049 1.353 -0.041) 1.355 18.170 ( 1.280 -0.966 -0.255) 1.624 18.212 ( 1.759 -0.625 -0.139) 1.872 18.369 ( -0.054 0.910 0.699) 1.149 18.405 ( -0.281 0.356 0.166) 0.483 18.453 ( 1.877 1.199 -0.032) 2.228 18.637 ( -3.025 -2.040 -0.000) 3.649 18.954 ( 10.688 2.987 -0.438) 11.106 19.401 ( 0.174 -0.224 -0.216) 0.357 19.609 ( 6.179 1.548 -0.153) 6.372 20.085 ( 3.715 1.183 -0.074) 3.900 20.213 ( 7.056 1.079 -0.069) 7.138 21.116 ( -4.099 0.634 0.004) 4.148 21.451 ( -0.570 -1.862 0.016) 1.947 22.027 ( -0.228 -0.548 0.188) 0.623 22.363 ( -2.868 -0.780 -0.122) 2.975 ======================= Grid point 107 (27/31) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 2.450 13.674 21.704) 25.769 1.319 ( -11.120 9.637 0.398) 14.721 1.516 ( 7.884 -8.472 -19.363) 22.558 1.761 ( -5.612 0.157 -7.470) 9.345 2.157 ( -10.044 2.116 3.907) 10.982 2.353 ( 0.394 2.275 6.538) 6.934 2.475 ( -0.652 6.479 2.660) 7.034 2.764 ( -6.442 -3.682 -1.128) 7.505 2.929 ( -4.559 -7.703 1.363) 9.054 3.093 ( -9.263 -1.919 1.560) 9.588 3.117 ( -10.490 -2.033 4.661) 11.658 3.266 ( -9.249 -3.402 3.598) 10.491 3.322 ( -9.947 -6.084 1.919) 11.817 3.445 ( -21.080 -6.923 1.016) 22.211 3.497 ( -8.906 -4.709 2.541) 10.390 3.617 ( -6.699 0.200 -7.221) 9.852 3.772 ( -22.065 2.866 -20.953) 30.563 4.011 ( 7.658 2.749 3.283) 8.774 4.165 ( -0.135 -0.272 -2.046) 2.068 4.445 ( 1.571 -2.767 -1.202) 3.402 4.527 ( -3.153 -3.447 6.302) 7.844 4.610 ( 3.215 1.381 5.293) 6.345 4.721 ( -5.573 -1.775 1.576) 6.058 4.829 ( -4.910 -1.651 7.104) 8.792 4.935 ( -2.984 1.162 0.119) 3.204 5.028 ( -5.219 -2.226 0.781) 5.728 5.108 ( -9.371 -3.010 -3.026) 10.298 5.197 ( -9.321 0.515 -6.514) 11.383 5.200 ( -14.920 2.552 4.143) 15.694 5.411 ( -11.624 -1.722 -6.072) 13.227 5.469 ( -5.488 2.533 8.593) 10.505 5.594 ( -2.225 3.685 0.078) 4.306 5.773 ( -11.111 -8.077 -1.846) 13.860 5.891 ( -6.939 -5.520 -5.859) 10.628 5.929 ( -5.381 -2.427 0.046) 5.903 6.093 ( -8.316 -0.127 0.356) 8.325 6.329 ( 8.635 1.788 1.542) 8.953 6.586 ( 9.856 1.974 -1.146) 10.116 7.096 ( 10.633 3.140 0.462) 11.097 7.208 ( 17.508 2.378 4.712) 18.287 7.338 ( 9.413 1.922 2.377) 9.897 7.386 ( 6.647 0.558 -4.049) 7.803 7.446 ( 11.721 3.079 -2.860) 12.452 7.591 ( -4.986 -1.101 -1.789) 5.410 7.897 ( 3.350 0.606 2.304) 4.111 8.548 ( 9.594 0.922 -4.529) 10.649 9.304 ( 5.091 2.289 11.035) 12.366 9.560 ( 8.438 0.631 -6.993) 10.977 11.113 ( 0.221 0.716 1.728) 1.883 11.218 ( 2.514 1.765 -3.155) 4.404 11.514 ( -1.985 2.281 5.421) 6.208 11.606 ( -4.303 1.394 3.071) 5.467 11.773 ( -0.820 -2.080 -0.509) 2.293 11.822 ( 0.181 -4.905 -3.785) 6.198 11.904 ( -5.016 -0.183 -4.157) 6.517 11.955 ( 3.170 0.414 -0.794) 3.294 12.118 ( 2.169 0.460 4.153) 4.708 12.192 ( -4.103 0.980 -1.558) 4.497 12.305 ( -3.506 -1.659 1.966) 4.348 12.407 ( 0.983 -3.720 0.384) 3.867 12.507 ( -1.967 -0.259 -1.611) 2.556 12.582 ( 0.301 4.413 0.749) 4.486 12.635 ( -8.218 3.019 -0.402) 8.764 12.673 ( -2.538 3.883 0.628) 4.681 12.759 ( 2.946 -3.619 0.341) 4.679 12.806 ( -1.645 -4.759 -0.333) 5.046 12.822 ( 1.108 1.908 2.400) 3.260 12.867 ( 0.562 -3.672 0.609) 3.764 12.903 ( -1.226 -1.696 1.911) 2.834 12.948 ( -0.711 -1.979 -4.695) 5.144 13.033 ( 4.249 1.906 -0.203) 4.661 13.159 ( -4.673 -4.393 3.916) 7.515 13.239 ( -6.017 2.868 -3.181) 7.385 13.348 ( -4.311 3.152 8.620) 10.140 13.671 ( -3.694 -0.471 -2.416) 4.439 13.689 ( -12.663 -4.071 -6.684) 14.886 13.744 ( -4.829 -3.592 1.207) 6.138 13.784 ( -12.660 0.489 0.610) 12.684 13.909 ( -11.672 -3.186 -0.956) 12.137 14.017 ( -7.206 2.412 0.160) 7.601 14.054 ( 3.133 0.746 0.029) 3.221 14.318 ( -9.344 -4.512 -6.286) 12.132 14.412 ( -8.501 -7.617 8.849) 14.443 14.421 ( -10.521 2.112 -3.884) 11.412 14.614 ( -12.250 1.915 4.840) 13.310 14.649 ( -11.180 -3.591 -0.973) 11.783 14.934 ( -1.222 -0.098 -0.185) 1.240 15.038 ( 2.163 -1.002 -0.084) 2.385 15.533 ( 6.629 1.581 -1.017) 6.891 15.546 ( 8.005 0.182 3.210) 8.626 15.607 ( 10.417 3.226 -0.297) 10.909 15.623 ( 9.376 2.664 -1.623) 9.881 15.653 ( 7.500 4.194 -4.051) 9.500 15.783 ( 9.537 1.581 1.146) 9.735 15.800 ( 8.485 1.050 -0.443) 8.561 15.843 ( 7.667 -0.860 -0.254) 7.719 15.906 ( 8.777 0.913 0.648) 8.848 15.966 ( 5.690 1.409 -3.176) 6.667 16.037 ( 2.765 0.895 0.433) 2.938 16.052 ( 3.907 1.349 -0.394) 4.152 16.324 ( 10.360 1.185 2.556) 10.736 16.376 ( 6.258 -0.042 0.128) 6.260 16.386 ( 9.367 1.007 -0.329) 9.426 16.484 ( 5.031 2.022 0.784) 5.478 18.048 ( 0.299 1.098 0.001) 1.138 18.184 ( 1.868 -1.551 0.093) 2.430 18.247 ( 2.060 0.395 -0.342) 2.126 18.368 ( -1.209 0.577 0.730) 1.525 18.408 ( 0.047 0.411 0.240) 0.479 18.504 ( 2.632 0.852 -0.024) 2.767 18.593 ( -0.816 -0.372 -0.005) 0.897 19.173 ( 10.457 1.677 -1.734) 10.731 19.386 ( -1.931 -0.354 -2.197) 2.946 19.787 ( 11.667 2.254 2.043) 12.057 20.199 ( 7.826 1.507 0.027) 7.970 20.400 ( 12.077 2.034 -0.440) 12.255 21.053 ( -2.614 0.003 0.073) 2.616 21.398 ( -3.685 -1.303 -0.056) 3.909 22.015 ( -0.582 -0.348 0.210) 0.710 22.282 ( -5.162 -1.026 -0.124) 5.264 ======================= Grid point 112 (28/31) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 14.147 -1.460 11.836) 18.503 1.241 ( -8.746 -5.436 -20.747) 23.162 1.513 ( 1.167 3.265 -0.244) 3.476 1.762 ( -3.455 -3.636 -0.628) 5.055 2.390 ( 5.836 -2.345 11.081) 12.741 2.465 ( 13.194 9.228 -2.432) 16.284 2.650 ( 4.566 14.566 -2.941) 15.546 2.758 ( -7.428 3.000 1.473) 8.145 2.918 ( 1.787 3.300 0.968) 3.876 3.144 ( -6.690 2.857 3.000) 7.869 3.265 ( 3.250 7.308 2.630) 8.420 3.320 ( 2.315 5.913 0.562) 6.375 3.503 ( 6.451 0.624 -0.967) 6.552 3.562 ( 4.026 0.650 -11.630) 12.324 3.609 ( 2.690 5.888 -0.823) 6.525 3.848 ( -0.271 10.023 -0.409) 10.035 3.876 ( 1.439 -4.073 5.856) 7.277 3.998 ( -0.499 6.528 -2.743) 7.099 4.360 ( 8.817 3.158 2.585) 9.716 4.437 ( -4.976 2.233 2.456) 5.981 4.489 ( 4.266 1.578 1.317) 4.736 4.682 ( 5.798 5.177 5.263) 9.387 4.833 ( 3.088 9.828 -2.039) 10.501 4.912 ( 4.258 9.786 -3.860) 11.349 5.014 ( 4.175 0.623 0.740) 4.286 5.088 ( 0.727 4.372 0.540) 4.465 5.275 ( 3.597 10.317 -0.529) 10.939 5.376 ( 6.111 6.273 -5.551) 10.369 5.487 ( 11.342 9.092 2.960) 14.835 5.530 ( 0.043 6.808 4.895) 8.385 5.638 ( 11.204 3.498 4.045) 12.415 5.737 ( 1.527 6.749 -1.280) 7.037 5.874 ( -6.120 7.020 -9.505) 13.308 5.919 ( 5.264 7.952 -0.321) 9.542 6.043 ( 2.784 5.295 1.490) 6.165 6.196 ( -2.446 -4.594 0.567) 5.235 6.235 ( 4.016 5.304 -0.051) 6.653 6.428 ( -4.422 -7.310 -1.300) 8.642 6.857 ( -11.086 -19.725 2.984) 22.823 6.925 ( -4.626 -10.421 2.851) 11.752 7.100 ( -7.602 -14.937 -3.347) 17.091 7.234 ( -8.482 -5.206 -1.000) 10.002 7.269 ( -3.291 -10.169 -1.436) 10.784 7.725 ( 4.101 4.915 2.588) 6.905 7.896 ( 2.225 4.173 0.182) 4.732 8.357 ( -6.814 -9.736 -2.976) 12.251 9.251 ( 0.435 -4.315 7.189) 8.396 9.399 ( -5.993 -6.607 -5.431) 10.443 11.122 ( 0.255 0.985 1.043) 1.457 11.196 ( -0.414 -1.156 -2.142) 2.469 11.584 ( 4.713 -0.349 4.642) 6.624 11.686 ( 1.607 1.160 0.239) 1.997 11.730 ( -4.916 1.294 -6.790) 8.482 11.805 ( -0.633 5.317 5.897) 7.966 11.909 ( -1.121 -0.391 -2.002) 2.328 12.030 ( 5.564 3.622 -1.183) 6.743 12.079 ( 0.354 -2.686 4.007) 4.837 12.269 ( 2.646 4.048 -2.121) 5.280 12.355 ( -3.290 1.156 -0.129) 3.489 12.406 ( 3.945 4.980 0.460) 6.369 12.529 ( 0.398 0.036 -0.707) 0.812 12.581 ( 1.153 -5.242 1.710) 5.633 12.638 ( -4.907 -1.059 -2.710) 5.704 12.710 ( -0.315 0.976 1.228) 1.600 12.769 ( -0.778 -3.482 -0.738) 3.643 12.774 ( 0.452 -0.780 -0.166) 0.917 12.803 ( -1.032 -2.516 -0.218) 2.728 12.821 ( -0.036 -1.219 -0.956) 1.549 12.871 ( -1.072 -1.976 -0.210) 2.258 12.983 ( 1.121 4.117 -0.178) 4.271 13.028 ( 1.807 2.123 -0.103) 2.790 13.199 ( -0.381 3.494 3.528) 4.980 13.392 ( 4.371 -0.460 5.218) 6.822 13.424 ( 4.271 4.713 -3.759) 7.388 13.675 ( -1.690 2.705 4.209) 5.281 13.794 ( 0.962 2.275 -1.700) 2.998 13.917 ( 3.364 4.865 -1.164) 6.029 13.950 ( 0.523 1.823 -1.642) 2.508 14.063 ( 10.031 11.346 -2.657) 15.376 14.087 ( 4.513 14.185 -1.715) 14.984 14.281 ( 11.211 9.544 2.539) 14.941 14.445 ( 0.962 10.991 -4.597) 11.952 14.492 ( -0.302 9.933 1.486) 10.048 14.647 ( 8.952 6.984 -0.951) 11.393 14.784 ( 1.032 7.842 0.794) 7.949 14.859 ( 8.943 8.044 5.447) 13.204 14.949 ( -0.205 1.767 3.839) 4.231 15.045 ( 2.301 2.074 -3.022) 4.328 15.353 ( -6.262 -11.915 -1.365) 13.530 15.372 ( -5.807 -11.461 -1.435) 12.928 15.381 ( -8.685 -10.383 -2.020) 13.686 15.521 ( -2.507 -3.474 0.537) 4.318 15.598 ( -6.114 -7.035 1.976) 9.528 15.613 ( -1.989 -5.769 1.217) 6.222 15.652 ( -2.565 -8.743 -1.404) 9.219 15.696 ( -3.317 -5.986 -2.260) 7.207 15.786 ( -2.323 -5.027 1.452) 5.725 15.876 ( -2.740 -4.291 -2.826) 5.823 15.981 ( -1.986 -3.872 0.697) 4.407 16.000 ( -1.634 -2.940 -0.620) 3.420 16.147 ( -5.111 -6.924 2.832) 9.060 16.191 ( -5.090 -8.977 -0.817) 10.352 16.309 ( -1.316 -2.828 -0.194) 3.125 16.413 ( -2.297 -3.757 0.688) 4.457 18.051 ( -0.070 -0.050 -0.104) 0.135 18.150 ( -0.598 -0.759 0.118) 0.974 18.207 ( -1.189 -2.010 -0.276) 2.352 18.380 ( 0.085 -0.105 0.322) 0.349 18.412 ( 0.161 -0.025 0.407) 0.438 18.468 ( -0.984 -1.755 -0.079) 2.014 18.615 ( 1.023 1.793 0.022) 2.064 18.983 ( -5.774 -9.672 -0.454) 11.273 19.399 ( 0.004 -0.259 -0.451) 0.521 19.625 ( -3.838 -6.444 0.079) 7.501 20.099 ( -2.175 -3.825 -0.113) 4.401 20.223 ( -4.378 -7.481 -0.040) 8.668 21.126 ( 2.664 4.636 0.013) 5.347 21.427 ( 0.124 0.191 -0.001) 0.228 22.021 ( 0.100 0.208 0.215) 0.315 22.354 ( 1.734 3.002 -0.127) 3.470 ======================= Grid point 113 (29/31) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.983 -6.102 -0.583) 6.442 1.215 ( 2.095 10.045 -11.966) 15.763 1.458 ( -9.503 2.224 2.108) 9.984 1.676 ( 1.034 -4.808 -0.375) 4.932 2.501 ( 1.380 -0.367 8.657) 8.774 2.545 ( -1.111 0.167 9.020) 9.090 2.678 ( 0.968 0.559 2.901) 3.109 2.954 ( 1.490 11.918 -1.348) 12.087 3.001 ( 0.681 12.678 -2.189) 12.883 3.081 ( 0.371 4.161 -7.017) 8.166 3.299 ( -3.806 1.121 -3.363) 5.202 3.378 ( -1.285 -5.064 -11.449) 12.584 3.559 ( 2.520 4.759 0.016) 5.385 3.635 ( -1.929 4.769 -0.832) 5.211 3.718 ( 1.137 5.369 -2.463) 6.016 3.810 ( 6.372 -10.808 2.974) 12.894 3.854 ( -3.573 1.929 5.847) 7.118 4.189 ( 5.734 7.081 0.233) 9.114 4.281 ( 1.205 -7.967 5.225) 9.603 4.448 ( 1.173 -5.835 0.288) 5.959 4.477 ( -0.966 -6.611 2.421) 7.106 4.917 ( -1.527 10.723 2.733) 11.171 4.979 ( 4.673 10.582 -4.611) 12.453 5.019 ( -1.159 4.535 2.410) 5.265 5.180 ( 4.946 5.888 1.572) 7.849 5.228 ( 10.540 8.170 -0.951) 13.370 5.381 ( -1.218 3.146 2.047) 3.946 5.508 ( 2.320 0.428 -0.355) 2.386 5.561 ( -1.673 5.598 -2.112) 6.213 5.667 ( -6.766 2.766 -0.647) 7.338 5.790 ( -3.424 6.527 -3.313) 8.081 5.837 ( 8.221 7.707 1.180) 11.331 5.885 ( 2.063 5.199 -0.215) 5.597 5.991 ( 1.875 -2.737 1.391) 3.597 6.083 ( 6.719 -1.243 -1.155) 6.930 6.226 ( -2.710 -0.433 3.182) 4.202 6.329 ( -0.734 1.979 -1.537) 2.611 6.354 ( 2.504 -4.128 -2.407) 5.395 6.494 ( -1.491 -11.186 1.624) 11.401 6.772 ( -6.279 -9.428 -0.324) 11.332 6.825 ( -3.804 -8.010 -2.393) 9.184 7.039 ( -7.753 -1.469 1.175) 7.978 7.160 ( 1.017 -6.495 -0.977) 6.646 7.811 ( 1.310 4.488 1.495) 4.908 8.017 ( 1.998 5.519 -0.297) 5.877 8.152 ( -2.719 -9.906 -0.193) 10.274 9.228 ( -1.133 -3.328 0.850) 3.616 9.258 ( -1.114 -2.971 -0.826) 3.279 11.137 ( -0.541 2.291 0.551) 2.418 11.179 ( -0.972 0.301 -1.464) 1.784 11.626 ( -3.082 1.045 -2.472) 4.086 11.673 ( 0.539 2.098 2.584) 3.372 11.733 ( 1.883 2.155 -0.310) 2.879 11.828 ( -0.334 -1.008 3.352) 3.517 11.892 ( -0.263 -1.077 -1.361) 1.755 12.092 ( 2.454 2.269 4.457) 5.571 12.169 ( 1.172 5.533 -0.773) 5.708 12.306 ( -2.608 1.942 -1.092) 3.430 12.375 ( 3.888 1.752 -3.570) 5.562 12.460 ( -1.189 2.075 -1.434) 2.788 12.495 ( -3.518 -3.110 1.700) 4.994 12.563 ( 2.647 -0.330 -0.583) 2.730 12.612 ( 1.597 -1.541 -0.995) 2.432 12.652 ( -2.388 -4.306 -0.069) 4.925 12.696 ( -1.317 0.787 0.808) 1.734 12.751 ( -0.373 -1.033 2.535) 2.763 12.764 ( -1.438 -4.181 0.038) 4.421 12.850 ( -1.014 0.178 -2.887) 3.065 12.864 ( 5.349 -2.606 -2.071) 6.300 13.023 ( 1.663 -2.971 1.866) 3.883 13.084 ( 2.203 2.168 -0.514) 3.133 13.184 ( -1.114 -3.547 -0.098) 3.719 13.399 ( -2.460 5.427 3.095) 6.714 13.594 ( 7.045 1.401 -0.666) 7.214 13.656 ( -2.232 -0.429 3.913) 4.525 13.813 ( 0.693 -0.750 -0.329) 1.073 13.867 ( 0.591 -4.181 0.434) 4.244 14.067 ( 0.902 3.908 -2.689) 4.829 14.327 ( 0.300 15.636 -4.848) 16.373 14.370 ( 10.023 14.285 1.347) 17.502 14.483 ( -5.872 13.680 -2.445) 15.086 14.559 ( -3.131 8.026 -0.772) 8.649 14.631 ( 10.970 7.016 5.857) 14.278 14.788 ( -0.001 -1.513 1.915) 2.441 14.865 ( 2.274 5.717 -3.238) 6.953 14.952 ( 2.006 -4.349 1.477) 5.012 15.037 ( -0.312 -0.819 4.532) 4.616 15.093 ( -7.439 -0.482 -7.318) 10.446 15.120 ( 2.178 -4.686 6.192) 8.065 15.145 ( -3.331 -5.405 -1.332) 6.487 15.236 ( 0.481 -3.385 -3.543) 4.924 15.425 ( -1.816 -9.116 -0.174) 9.297 15.435 ( -1.139 -4.918 0.039) 5.048 15.531 ( -4.564 -2.680 -1.015) 5.389 15.552 ( -0.216 -0.807 3.504) 3.602 15.628 ( 0.219 -4.480 1.005) 4.596 15.719 ( -0.959 -2.193 -1.428) 2.787 15.803 ( -0.358 -3.925 -3.862) 5.518 15.881 ( -2.542 -5.446 1.181) 6.125 15.949 ( -1.069 -0.727 -0.564) 1.410 16.050 ( -0.873 -1.896 1.296) 2.457 16.074 ( -0.959 -3.620 0.250) 3.753 16.289 ( 1.569 -1.473 -0.198) 2.162 16.335 ( -2.180 -3.032 0.652) 3.791 18.047 ( -0.672 0.820 -0.175) 1.075 18.145 ( 0.504 -0.466 0.013) 0.687 18.174 ( -0.162 -1.795 -0.082) 1.804 18.377 ( -0.287 0.094 0.345) 0.459 18.415 ( 0.032 0.471 0.058) 0.476 18.438 ( -0.891 -0.587 -0.057) 1.069 18.670 ( 3.266 1.752 0.012) 3.706 18.806 ( -4.574 -6.157 -0.021) 7.671 19.391 ( -0.026 -0.806 0.639) 1.029 19.536 ( -1.217 -2.327 -0.880) 2.769 20.051 ( -0.782 -0.763 -0.084) 1.096 20.115 ( -1.166 -3.918 -0.022) 4.088 21.213 ( 0.366 5.485 0.013) 5.497 21.413 ( 0.668 -3.323 0.015) 3.389 22.023 ( 0.221 -0.261 0.205) 0.399 22.396 ( 0.589 1.134 -0.133) 1.285 ======================= Grid point 114 (30/31) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -3.993 -0.945 1.700) 4.442 1.196 ( -6.004 3.716 -9.305) 11.681 1.498 ( 3.159 7.698 -1.523) 8.459 1.674 ( 4.360 -4.123 -0.090) 6.002 2.395 ( -5.387 2.537 11.923) 13.327 2.596 ( -9.373 4.999 -1.488) 10.727 2.705 ( 11.953 -7.260 11.338) 18.003 2.964 ( -8.968 3.288 -1.471) 9.664 2.999 ( -12.957 6.276 -1.475) 14.473 3.231 ( 0.271 0.311 -4.530) 4.549 3.250 ( 3.211 -0.087 -12.127) 12.546 3.311 ( 5.196 0.368 -10.295) 11.537 3.516 ( -10.597 3.901 4.038) 11.993 3.668 ( -2.467 3.830 0.145) 4.558 3.694 ( -7.410 2.396 -1.903) 8.017 3.793 ( 4.700 -7.045 3.529) 9.175 3.914 ( 4.865 -1.152 1.649) 5.265 4.145 ( -5.032 -2.056 2.301) 5.903 4.349 ( 2.377 -7.740 4.373) 9.203 4.437 ( 7.271 -0.966 -0.268) 7.340 4.454 ( 3.525 -2.866 2.364) 5.122 4.898 ( -11.563 7.245 1.081) 13.688 4.992 ( -3.671 0.305 0.276) 3.694 5.049 ( -7.075 7.115 -2.105) 10.252 5.151 ( -14.747 -7.564 2.451) 16.754 5.248 ( -7.349 -2.591 -2.139) 8.080 5.371 ( 0.422 2.493 5.738) 6.270 5.470 ( -5.247 2.978 -3.150) 6.806 5.557 ( -3.160 1.929 1.580) 4.025 5.674 ( -4.914 7.767 -2.079) 9.423 5.754 ( -3.621 6.117 -1.785) 7.329 5.781 ( -10.233 -1.198 3.108) 10.761 5.971 ( -0.853 -0.581 -4.204) 4.328 6.011 ( 3.273 -1.914 0.051) 3.792 6.106 ( -5.235 -10.811 0.260) 12.015 6.252 ( 5.905 0.386 1.529) 6.112 6.305 ( -4.760 1.062 -0.348) 4.889 6.342 ( 5.501 -1.145 -3.454) 6.595 6.494 ( 7.522 -4.292 2.567) 9.033 6.764 ( 12.200 1.093 -1.484) 12.339 6.810 ( 6.366 0.676 -0.054) 6.402 7.046 ( 6.655 4.737 0.582) 8.190 7.172 ( 5.786 -4.364 -1.660) 7.435 7.806 ( -5.376 1.508 1.866) 5.887 7.999 ( -4.853 1.447 0.504) 5.089 8.177 ( 9.944 -3.502 -1.406) 10.636 9.188 ( 0.502 1.138 1.767) 2.161 9.292 ( 5.535 -2.000 -1.449) 6.061 11.140 ( -1.517 1.482 0.530) 2.185 11.177 ( 0.057 1.110 -1.458) 1.833 11.587 ( -2.941 3.057 0.328) 4.254 11.692 ( -1.942 4.076 2.277) 5.056 11.761 ( 1.358 -5.647 -3.825) 6.955 11.853 ( 4.040 1.309 2.021) 4.703 11.874 ( -0.326 -1.324 0.315) 1.399 12.093 ( -4.935 -0.842 5.415) 7.374 12.141 ( -6.279 3.276 -0.449) 7.096 12.317 ( -1.291 3.280 -3.567) 5.015 12.382 ( -1.753 -4.252 -0.417) 4.618 12.436 ( 1.434 3.237 -1.717) 3.935 12.521 ( 0.486 2.136 0.046) 2.191 12.557 ( -1.993 -1.597 0.507) 2.604 12.605 ( 4.466 -3.901 -1.352) 6.082 12.670 ( 2.603 0.554 -1.270) 2.949 12.719 ( 0.622 1.453 -0.517) 1.663 12.733 ( 4.622 -0.395 2.273) 5.166 12.757 ( 0.815 -0.618 3.163) 3.324 12.816 ( -0.788 -2.616 -2.687) 3.832 12.880 ( -0.184 -2.570 -2.289) 3.446 13.019 ( 0.921 -1.824 1.704) 2.661 13.107 ( -2.213 -3.361 -1.710) 4.372 13.170 ( 4.415 0.502 1.064) 4.569 13.401 ( -4.322 6.008 2.764) 7.900 13.550 ( -5.849 -2.924 2.323) 6.939 13.695 ( 2.621 -1.575 1.345) 3.340 13.815 ( 0.493 -0.967 -0.334) 1.136 13.865 ( 3.126 -2.571 0.298) 4.058 14.071 ( -3.351 0.904 -2.816) 4.469 14.289 ( -15.689 6.189 -0.864) 16.888 14.419 ( -15.294 0.207 -3.743) 15.747 14.442 ( -12.776 8.850 0.719) 15.559 14.564 ( -3.701 4.854 -1.213) 6.224 14.726 ( -3.583 2.968 6.206) 7.756 14.773 ( -10.162 -10.566 -7.026) 16.256 14.871 ( 0.394 -0.227 -2.030) 2.080 14.878 ( 4.386 5.826 8.387) 11.114 14.986 ( -2.441 -1.406 2.136) 3.535 15.101 ( 4.048 0.584 1.893) 4.507 15.142 ( 9.840 -1.128 -1.902) 10.085 15.188 ( -0.137 2.105 -3.092) 3.743 15.248 ( 2.951 -4.221 -3.026) 5.973 15.402 ( 9.818 -1.972 1.480) 10.122 15.438 ( 4.287 -2.132 -0.278) 4.796 15.508 ( 3.909 2.394 0.280) 4.592 15.590 ( 2.500 -0.388 2.859) 3.818 15.619 ( 2.446 -1.706 0.346) 3.002 15.702 ( 1.786 0.120 -1.467) 2.314 15.799 ( 3.884 -1.361 -2.590) 4.863 15.886 ( 5.495 -0.646 0.413) 5.548 15.952 ( 1.420 0.403 -0.720) 1.642 16.063 ( 3.506 -0.671 0.526) 3.608 16.066 ( 2.853 -0.838 0.716) 3.059 16.285 ( 0.347 -1.753 0.102) 1.790 16.338 ( 3.741 0.088 0.426) 3.766 18.047 ( -0.345 0.977 -0.192) 1.053 18.146 ( 0.260 -0.765 -0.059) 0.810 18.174 ( 1.625 -0.720 -0.055) 1.778 18.376 ( -0.031 0.367 0.398) 0.543 18.415 ( -0.506 0.216 0.069) 0.555 18.438 ( 0.941 0.504 -0.029) 1.067 18.670 ( -3.136 -1.922 0.020) 3.678 18.807 ( 7.712 0.797 -0.081) 7.754 19.390 ( 0.574 -0.291 0.702) 0.952 19.537 ( 2.745 -0.192 -0.936) 2.906 20.050 ( 1.021 0.315 -0.058) 1.070 20.115 ( 4.010 -0.968 -0.047) 4.126 21.213 ( -4.924 2.420 0.007) 5.487 21.413 ( 2.535 -2.235 0.021) 3.379 22.023 ( 0.126 -0.328 0.201) 0.404 22.396 ( -1.278 0.057 -0.132) 1.286 ======================= Grid point 122 (31/31) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 -0.000 -7.820) 7.820 1.391 ( -0.000 -0.000 1.453) 1.453 1.528 ( -2.766 -5.532 -0.898) 6.250 1.528 ( 2.766 5.532 -0.898) 6.250 2.502 ( -1.904 -3.808 11.941) 12.677 2.502 ( 1.904 3.808 11.941) 12.677 2.720 ( -0.000 -0.000 5.607) 5.607 3.048 ( -0.000 -0.000 -10.492) 10.492 3.166 ( -1.625 -3.250 -10.960) 11.547 3.166 ( 1.625 3.250 -10.960) 11.547 3.297 ( -0.609 -1.218 -4.418) 4.623 3.297 ( 0.609 1.218 -4.418) 4.623 3.624 ( 0.000 0.000 2.643) 2.643 3.708 ( -0.767 -1.533 2.122) 2.728 3.708 ( 0.767 1.533 2.122) 2.728 3.823 ( -1.976 -3.953 -1.465) 4.656 3.823 ( 1.976 3.953 -1.465) 4.656 4.168 ( -0.000 -0.000 9.674) 9.674 4.324 ( -1.906 -3.812 3.932) 5.798 4.324 ( 1.906 3.812 3.932) 5.798 4.368 ( -0.000 0.000 -5.005) 5.005 4.985 ( -0.000 -0.000 1.636) 1.636 5.119 ( -1.229 -2.459 -0.684) 2.832 5.119 ( 1.229 2.459 -0.684) 2.832 5.296 ( -0.000 -0.000 4.972) 4.972 5.347 ( -0.833 -1.665 3.473) 3.941 5.347 ( 0.833 1.665 3.473) 3.941 5.478 ( -0.000 -0.000 -5.635) 5.635 5.660 ( -1.569 -3.139 -3.088) 4.674 5.660 ( 1.569 3.139 -3.088) 4.674 5.921 ( -1.730 -3.460 5.088) 6.391 5.921 ( 1.730 3.460 5.088) 6.391 5.984 ( -0.000 0.000 0.512) 0.512 6.055 ( -2.984 -5.968 -1.491) 6.837 6.055 ( 2.984 5.968 -1.491) 6.837 6.070 ( 0.000 0.000 -5.968) 5.968 6.138 ( 0.000 0.000 -0.404) 0.404 6.460 ( 0.000 0.000 4.700) 4.700 6.514 ( -4.064 -8.129 -3.554) 9.758 6.514 ( 4.064 8.129 -3.554) 9.758 6.790 ( -0.000 -0.000 -0.892) 0.892 7.053 ( -1.590 -3.180 0.398) 3.577 7.053 ( 1.590 3.180 0.398) 3.577 7.954 ( -4.098 -8.195 0.353) 9.169 7.954 ( 4.098 8.195 0.353) 9.169 8.075 ( 0.000 -0.000 0.080) 0.080 9.209 ( -0.829 -1.659 -0.027) 1.855 9.209 ( 0.829 1.659 -0.027) 1.855 11.173 ( -0.459 -0.918 -0.383) 1.096 11.173 ( 0.459 0.918 -0.383) 1.096 11.650 ( -0.000 -0.000 -1.935) 1.935 11.716 ( -0.860 -1.719 0.687) 2.041 11.716 ( 0.860 1.719 0.687) 2.041 11.846 ( -0.996 -1.992 0.727) 2.342 11.846 ( 0.996 1.992 0.727) 2.342 12.145 ( -0.000 -0.000 7.926) 7.926 12.289 ( 0.000 -0.000 -2.308) 2.308 12.338 ( -0.866 -1.731 -0.617) 2.032 12.338 ( 0.866 1.731 -0.617) 2.032 12.397 ( -0.000 -0.000 -7.661) 7.661 12.518 ( -0.290 -0.580 -0.973) 1.170 12.518 ( 0.290 0.580 -0.973) 1.170 12.637 ( -0.846 -1.692 1.772) 2.592 12.637 ( 0.846 1.692 1.772) 2.592 12.657 ( -0.000 -0.000 0.989) 0.989 12.735 ( -0.000 -0.000 1.676) 1.676 12.817 ( -0.000 0.000 4.013) 4.013 12.824 ( -0.914 -1.828 -2.256) 3.044 12.824 ( 0.914 1.828 -2.256) 3.044 12.928 ( 0.000 0.000 -3.945) 3.945 13.128 ( -0.818 -1.635 0.233) 1.843 13.128 ( 0.818 1.635 0.233) 1.843 13.498 ( -0.000 -0.000 5.010) 5.010 13.619 ( -1.347 -2.693 1.718) 3.467 13.619 ( 1.347 2.693 1.718) 3.467 13.812 ( -0.471 -0.943 -0.731) 1.283 13.812 ( 0.471 0.943 -0.731) 1.283 14.102 ( -0.000 -0.000 -2.694) 2.694 14.558 ( -0.000 -0.000 -3.183) 3.183 14.595 ( -2.402 -4.805 -1.194) 5.503 14.595 ( 2.402 4.805 -1.194) 5.503 14.734 ( -2.467 -4.935 0.595) 5.549 14.734 ( 2.467 4.935 0.595) 5.549 14.775 ( -0.000 -0.000 0.528) 0.528 14.803 ( -1.262 -2.525 2.475) 3.754 14.803 ( 1.262 2.525 2.475) 3.754 15.011 ( -1.714 -3.427 -2.457) 4.552 15.011 ( 1.714 3.427 -2.457) 4.552 15.069 ( -0.000 0.000 6.325) 6.325 15.232 ( -2.935 -5.869 -0.362) 6.572 15.232 ( 2.935 5.869 -0.362) 6.572 15.233 ( 0.000 0.000 -6.984) 6.984 15.451 ( -0.000 -0.000 1.528) 1.528 15.493 ( -0.354 -0.708 3.237) 3.332 15.493 ( 0.354 0.708 3.237) 3.332 15.607 ( 0.000 -0.000 0.551) 0.551 15.722 ( -1.400 -2.800 -3.257) 4.517 15.722 ( 1.400 2.800 -3.257) 4.517 15.811 ( 0.000 -0.000 0.527) 0.527 15.951 ( -0.000 -0.000 -0.218) 0.218 16.036 ( -0.149 -0.298 0.680) 0.757 16.036 ( 0.149 0.298 0.680) 0.757 16.286 ( -0.631 -1.262 0.189) 1.424 16.286 ( 0.631 1.262 0.189) 1.424 18.056 ( -0.000 -0.000 -0.292) 0.292 18.148 ( -0.331 -0.662 0.023) 0.741 18.148 ( 0.331 0.662 0.023) 0.741 18.378 ( -0.000 -0.000 0.313) 0.313 18.427 ( -0.267 -0.534 -0.037) 0.599 18.427 ( 0.267 0.534 -0.037) 0.599 18.714 ( -1.353 -2.707 0.046) 3.027 18.714 ( 1.353 2.707 0.046) 3.027 19.382 ( -0.000 -0.000 1.044) 1.044 19.512 ( -0.000 -0.000 -1.201) 1.201 20.059 ( -0.722 -1.443 -0.061) 1.615 20.059 ( 0.722 1.443 -0.061) 1.615 21.324 ( -2.358 -4.716 0.015) 5.273 21.324 ( 2.358 4.716 0.015) 5.273 22.020 ( -0.000 -0.000 0.203) 0.203 22.408 ( -0.000 -0.000 -0.137) 0.137 =================== 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 3/29160 10.0 67.052 67.052 180.613 0.000 0.000 -0.000 3/29160 20.0 49.517 49.517 119.307 0.000 0.000 -0.000 3/29160 30.0 39.425 39.425 85.472 0.000 0.000 -0.000 3/29160 40.0 32.564 32.564 65.349 0.000 0.000 -0.000 3/29160 50.0 27.835 27.835 52.481 0.000 0.000 -0.000 3/29160 60.0 24.378 24.378 43.673 0.000 0.000 -0.000 3/29160 70.0 21.689 21.689 37.252 0.000 0.000 -0.000 3/29160 80.0 19.485 19.485 32.320 0.000 0.000 -0.000 3/29160 90.0 17.614 17.614 28.383 0.000 0.000 -0.000 3/29160 100.0 15.995 15.995 25.157 0.000 0.000 -0.000 3/29160 110.0 14.581 14.581 22.471 0.000 0.000 -0.000 3/29160 120.0 13.343 13.343 20.209 0.000 0.000 -0.000 3/29160 130.0 12.257 12.257 18.290 0.000 0.000 -0.000 3/29160 140.0 11.303 11.303 16.653 0.000 0.000 -0.000 3/29160 150.0 10.465 10.465 15.247 0.000 0.000 -0.000 3/29160 160.0 9.727 9.727 14.034 0.000 0.000 -0.000 3/29160 170.0 9.074 9.074 12.981 0.000 0.000 -0.000 3/29160 180.0 8.496 8.496 12.062 0.000 0.000 -0.000 3/29160 190.0 7.982 7.982 11.255 0.000 0.000 -0.000 3/29160 200.0 7.523 7.523 10.544 0.000 0.000 -0.000 3/29160 210.0 7.111 7.111 9.913 0.000 0.000 -0.000 3/29160 220.0 6.740 6.740 9.350 0.000 0.000 -0.000 3/29160 230.0 6.405 6.405 8.846 0.000 0.000 -0.000 3/29160 240.0 6.102 6.102 8.392 0.000 0.000 -0.000 3/29160 250.0 5.825 5.825 7.982 0.000 0.000 -0.000 3/29160 260.0 5.572 5.572 7.610 0.000 0.000 -0.000 3/29160 270.0 5.340 5.340 7.271 0.000 0.000 -0.000 3/29160 280.0 5.127 5.127 6.961 0.000 0.000 -0.000 3/29160 290.0 4.931 4.931 6.677 0.000 0.000 -0.000 3/29160 300.0 4.749 4.749 6.415 0.000 0.000 -0.000 3/29160 310.0 4.580 4.580 6.173 0.000 0.000 -0.000 3/29160 320.0 4.423 4.423 5.949 0.000 0.000 -0.000 3/29160 330.0 4.276 4.276 5.740 0.000 0.000 -0.000 3/29160 340.0 4.139 4.139 5.547 0.000 0.000 -0.000 3/29160 350.0 4.011 4.011 5.366 0.000 0.000 -0.000 3/29160 360.0 3.891 3.891 5.197 0.000 0.000 -0.000 3/29160 370.0 3.778 3.778 5.038 0.000 0.000 -0.000 3/29160 380.0 3.671 3.671 4.889 0.000 0.000 -0.000 3/29160 390.0 3.571 3.571 4.749 0.000 0.000 -0.000 3/29160 400.0 3.475 3.475 4.617 0.000 0.000 -0.000 3/29160 410.0 3.385 3.385 4.492 0.000 0.000 -0.000 3/29160 420.0 3.300 3.300 4.374 0.000 0.000 -0.000 3/29160 430.0 3.219 3.219 4.262 0.000 0.000 -0.000 3/29160 440.0 3.142 3.142 4.156 0.000 0.000 -0.000 3/29160 450.0 3.068 3.068 4.055 0.000 0.000 -0.000 3/29160 460.0 2.998 2.998 3.959 0.000 0.000 -0.000 3/29160 470.0 2.932 2.932 3.868 0.000 0.000 -0.000 3/29160 480.0 2.868 2.868 3.780 0.000 0.000 -0.000 3/29160 490.0 2.807 2.807 3.697 0.000 0.000 -0.000 3/29160 500.0 2.748 2.748 3.618 0.000 0.000 -0.000 3/29160 510.0 2.692 2.692 3.541 0.000 0.000 -0.000 3/29160 520.0 2.639 2.639 3.469 0.000 0.000 -0.000 3/29160 530.0 2.587 2.587 3.399 0.000 0.000 -0.000 3/29160 540.0 2.538 2.538 3.332 0.000 0.000 -0.000 3/29160 550.0 2.490 2.490 3.267 0.000 0.000 -0.000 3/29160 560.0 2.444 2.444 3.205 0.000 0.000 -0.000 3/29160 570.0 2.400 2.400 3.146 0.000 0.000 -0.000 3/29160 580.0 2.357 2.357 3.089 0.000 0.000 -0.000 3/29160 590.0 2.316 2.316 3.033 0.000 0.000 -0.000 3/29160 600.0 2.277 2.277 2.980 0.000 0.000 -0.000 3/29160 610.0 2.238 2.238 2.929 0.000 0.000 -0.000 3/29160 620.0 2.202 2.202 2.879 0.000 0.000 -0.000 3/29160 630.0 2.166 2.166 2.831 0.000 0.000 -0.000 3/29160 640.0 2.131 2.131 2.785 0.000 0.000 -0.000 3/29160 650.0 2.098 2.098 2.740 0.000 0.000 -0.000 3/29160 660.0 2.065 2.065 2.697 0.000 0.000 -0.000 3/29160 670.0 2.034 2.034 2.655 0.000 0.000 -0.000 3/29160 680.0 2.003 2.003 2.614 0.000 0.000 -0.000 3/29160 690.0 1.974 1.974 2.575 0.000 0.000 -0.000 3/29160 700.0 1.945 1.945 2.537 0.000 0.000 -0.000 3/29160 710.0 1.917 1.917 2.500 0.000 0.000 -0.000 3/29160 720.0 1.890 1.890 2.464 0.000 0.000 -0.000 3/29160 730.0 1.864 1.864 2.429 0.000 0.000 -0.000 3/29160 740.0 1.838 1.838 2.395 0.000 0.000 -0.000 3/29160 750.0 1.814 1.814 2.362 0.000 0.000 -0.000 3/29160 760.0 1.789 1.789 2.330 0.000 0.000 -0.000 3/29160 770.0 1.766 1.766 2.298 0.000 0.000 -0.000 3/29160 780.0 1.743 1.743 2.268 0.000 0.000 -0.000 3/29160 790.0 1.721 1.721 2.238 0.000 0.000 -0.000 3/29160 800.0 1.699 1.699 2.210 0.000 0.000 -0.000 3/29160 810.0 1.678 1.678 2.182 0.000 0.000 -0.000 3/29160 820.0 1.657 1.657 2.154 0.000 0.000 -0.000 3/29160 830.0 1.637 1.637 2.128 0.000 0.000 -0.000 3/29160 840.0 1.617 1.617 2.102 0.000 0.000 -0.000 3/29160 850.0 1.598 1.598 2.076 0.000 0.000 -0.000 3/29160 860.0 1.579 1.579 2.052 0.000 0.000 -0.000 3/29160 870.0 1.561 1.561 2.027 0.000 0.000 -0.000 3/29160 880.0 1.543 1.543 2.004 0.000 0.000 -0.000 3/29160 890.0 1.526 1.526 1.981 0.000 0.000 -0.000 3/29160 900.0 1.509 1.509 1.958 0.000 0.000 -0.000 3/29160 910.0 1.492 1.492 1.936 0.000 0.000 -0.000 3/29160 920.0 1.476 1.476 1.915 0.000 0.000 -0.000 3/29160 930.0 1.460 1.460 1.894 0.000 0.000 -0.000 3/29160 940.0 1.444 1.444 1.873 0.000 0.000 -0.000 3/29160 950.0 1.429 1.429 1.853 0.000 0.000 -0.000 3/29160 960.0 1.414 1.414 1.834 0.000 0.000 -0.000 3/29160 970.0 1.399 1.399 1.814 0.000 0.000 -0.000 3/29160 980.0 1.385 1.385 1.795 0.000 0.000 -0.000 3/29160 990.0 1.371 1.371 1.777 0.000 0.000 -0.000 3/29160 1000.0 1.357 1.357 1.759 0.000 0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m993.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|