----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:42:18]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.718771640000000 Atomic positions (fractional): *1 O 0.58989894265315 0.20159076086539 0.39400126069787 15.999 2 O 0.29840923913461 0.08989894265315 0.39400126069787 15.999 3 O 0.70159076086539 0.91010105734685 0.39400126069787 15.999 4 O 0.41010105734685 0.79840923913461 0.39400126069787 15.999 5 O 0.91010105734685 0.29840923913461 0.60599873930213 15.999 6 O 0.20159076086539 0.41010105734685 0.60599873930213 15.999 7 O 0.79840923913461 0.58989894265315 0.60599873930213 15.999 8 O 0.08989894265315 0.70159076086539 0.60599873930213 15.999 *9 O 0.40907284482293 0.20198355150003 0.89922708324791 15.999 10 O 0.29801644849997 0.90907284482293 0.89922708324791 15.999 11 O 0.70198355150003 0.09092715517707 0.89922708324791 15.999 12 O 0.59092715517707 0.79801644849997 0.89922708324791 15.999 *13 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *15 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 17 O 0.90907284482293 0.70198355150003 0.10077291675210 15.999 18 O 0.79801644849997 0.40907284482293 0.10077291675210 15.999 19 O 0.20198355150003 0.59092715517707 0.10077291675210 15.999 20 O 0.09092715517707 0.29801644849997 0.10077291675210 15.999 *21 Sm 0.14972145595762 0.85715884118991 0.24961534070577 150.360 22 Sm 0.64284115881009 0.64972145595762 0.24961534070577 150.360 23 Sm 0.35715884118991 0.35027854404238 0.24961534070577 150.360 24 Sm 0.85027854404238 0.14284115881009 0.24961534070577 150.360 25 Sm 0.64972145595762 0.35715884118991 0.75038465929423 150.360 26 Sm 0.14284115881009 0.14972145595762 0.75038465929423 150.360 27 Sm 0.85715884118991 0.85027854404238 0.75038465929423 150.360 28 Sm 0.35027854404238 0.64284115881009 0.75038465929423 150.360 *29 Re 0.00000000000000 0.50000000000000 0.15217162978827 186.207 30 Re 0.50000000000000 0.00000000000000 0.84782837021173 186.207 *31 Re 0.00000000000000 0.50000000000000 0.54638325932414 186.207 32 Re 0.50000000000000 0.00000000000000 0.45361674067586 186.207 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.718771640000000 Atomic positions (fractional): *1 O 0.58989894265315 0.20159076086539 0.39400126069787 15.999 > 1 2 O 0.29840923913461 0.08989894265315 0.39400126069787 15.999 > 2 3 O 0.70159076086539 0.91010105734685 0.39400126069787 15.999 > 3 4 O 0.41010105734685 0.79840923913461 0.39400126069787 15.999 > 4 5 O 0.91010105734685 0.29840923913461 0.60599873930213 15.999 > 5 6 O 0.20159076086539 0.41010105734685 0.60599873930213 15.999 > 6 7 O 0.79840923913461 0.58989894265315 0.60599873930213 15.999 > 7 8 O 0.08989894265315 0.70159076086539 0.60599873930213 15.999 > 8 *9 O 0.40907284482293 0.20198355150003 0.89922708324791 15.999 > 9 10 O 0.29801644849997 0.90907284482293 0.89922708324791 15.999 > 10 11 O 0.70198355150003 0.09092715517707 0.89922708324791 15.999 > 11 12 O 0.59092715517707 0.79801644849997 0.89922708324791 15.999 > 12 *13 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 14 *15 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 15 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 16 17 O 0.90907284482293 0.70198355150003 0.10077291675210 15.999 > 17 18 O 0.79801644849997 0.40907284482293 0.10077291675210 15.999 > 18 19 O 0.20198355150003 0.59092715517707 0.10077291675210 15.999 > 19 20 O 0.09092715517707 0.29801644849997 0.10077291675210 15.999 > 20 *21 Sm 0.14972145595762 0.85715884118991 0.24961534070577 150.360 > 21 22 Sm 0.64284115881009 0.64972145595762 0.24961534070577 150.360 > 22 23 Sm 0.35715884118991 0.35027854404238 0.24961534070577 150.360 > 23 24 Sm 0.85027854404238 0.14284115881009 0.24961534070577 150.360 > 24 25 Sm 0.64972145595762 0.35715884118991 0.75038465929423 150.360 > 25 26 Sm 0.14284115881009 0.14972145595762 0.75038465929423 150.360 > 26 27 Sm 0.85715884118991 0.85027854404238 0.75038465929423 150.360 > 27 28 Sm 0.35027854404238 0.64284115881009 0.75038465929423 150.360 > 28 *29 Re 0.00000000000000 0.50000000000000 0.15217162978827 186.207 > 29 30 Re 0.50000000000000 0.00000000000000 0.84782837021173 186.207 > 30 *31 Re 0.00000000000000 0.50000000000000 0.54638325932414 186.207 > 31 32 Re 0.50000000000000 0.00000000000000 0.45361674067586 186.207 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.437543280000000 Atomic positions (fractional): *1 O 0.58989894265315 0.20159076086539 0.19700063034894 15.999 > 1 2 O 0.58989894265315 0.20159076086539 0.69700063034894 15.999 > 1 3 O 0.29840923913461 0.08989894265315 0.19700063034894 15.999 > 2 4 O 0.29840923913461 0.08989894265315 0.69700063034894 15.999 > 2 5 O 0.70159076086539 0.91010105734685 0.19700063034894 15.999 > 3 6 O 0.70159076086539 0.91010105734685 0.69700063034894 15.999 > 3 7 O 0.41010105734685 0.79840923913461 0.19700063034894 15.999 > 4 8 O 0.41010105734685 0.79840923913461 0.69700063034894 15.999 > 4 9 O 0.91010105734685 0.29840923913461 0.30299936965106 15.999 > 5 10 O 0.91010105734685 0.29840923913461 0.80299936965106 15.999 > 5 11 O 0.20159076086539 0.41010105734685 0.30299936965106 15.999 > 6 12 O 0.20159076086539 0.41010105734685 0.80299936965106 15.999 > 6 13 O 0.79840923913461 0.58989894265315 0.30299936965106 15.999 > 7 14 O 0.79840923913461 0.58989894265315 0.80299936965106 15.999 > 7 15 O 0.08989894265315 0.70159076086539 0.30299936965106 15.999 > 8 16 O 0.08989894265315 0.70159076086539 0.80299936965106 15.999 > 8 *17 O 0.40907284482293 0.20198355150003 0.44961354162395 15.999 > 9 18 O 0.40907284482293 0.20198355150003 0.94961354162395 15.999 > 9 19 O 0.29801644849997 0.90907284482293 0.44961354162395 15.999 > 10 20 O 0.29801644849997 0.90907284482293 0.94961354162395 15.999 > 10 21 O 0.70198355150003 0.09092715517707 0.44961354162395 15.999 > 11 22 O 0.70198355150003 0.09092715517707 0.94961354162395 15.999 > 11 23 O 0.59092715517707 0.79801644849997 0.44961354162395 15.999 > 12 24 O 0.59092715517707 0.79801644849997 0.94961354162395 15.999 > 12 *25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 13 26 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 13 27 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 14 28 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 14 *29 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 15 30 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 15 31 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 16 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 16 33 O 0.90907284482293 0.70198355150003 0.05038645837605 15.999 > 17 34 O 0.90907284482293 0.70198355150003 0.55038645837605 15.999 > 17 35 O 0.79801644849997 0.40907284482293 0.05038645837605 15.999 > 18 36 O 0.79801644849997 0.40907284482293 0.55038645837605 15.999 > 18 37 O 0.20198355150003 0.59092715517707 0.05038645837605 15.999 > 19 38 O 0.20198355150003 0.59092715517707 0.55038645837605 15.999 > 19 39 O 0.09092715517707 0.29801644849997 0.05038645837605 15.999 > 20 40 O 0.09092715517707 0.29801644849997 0.55038645837605 15.999 > 20 *41 Sm 0.14972145595762 0.85715884118991 0.12480767035289 150.360 > 21 42 Sm 0.14972145595762 0.85715884118991 0.62480767035289 150.360 > 21 43 Sm 0.64284115881009 0.64972145595762 0.12480767035289 150.360 > 22 44 Sm 0.64284115881009 0.64972145595762 0.62480767035289 150.360 > 22 45 Sm 0.35715884118991 0.35027854404238 0.12480767035289 150.360 > 23 46 Sm 0.35715884118991 0.35027854404238 0.62480767035289 150.360 > 23 47 Sm 0.85027854404238 0.14284115881009 0.12480767035289 150.360 > 24 48 Sm 0.85027854404238 0.14284115881009 0.62480767035289 150.360 > 24 49 Sm 0.64972145595762 0.35715884118991 0.37519232964711 150.360 > 25 50 Sm 0.64972145595762 0.35715884118991 0.87519232964711 150.360 > 25 51 Sm 0.14284115881009 0.14972145595762 0.37519232964711 150.360 > 26 52 Sm 0.14284115881009 0.14972145595762 0.87519232964711 150.360 > 26 53 Sm 0.85715884118991 0.85027854404238 0.37519232964711 150.360 > 27 54 Sm 0.85715884118991 0.85027854404238 0.87519232964711 150.360 > 27 55 Sm 0.35027854404238 0.64284115881009 0.37519232964711 150.360 > 28 56 Sm 0.35027854404238 0.64284115881009 0.87519232964711 150.360 > 28 *57 Re 0.00000000000000 0.50000000000000 0.07608581489413 186.207 > 29 58 Re 0.00000000000000 0.50000000000000 0.57608581489413 186.207 > 29 59 Re 0.50000000000000 0.00000000000000 0.42391418510587 186.207 > 30 60 Re 0.50000000000000 0.00000000000000 0.92391418510587 186.207 > 30 *61 Re 0.00000000000000 0.50000000000000 0.27319162966207 186.207 > 31 62 Re 0.00000000000000 0.50000000000000 0.77319162966207 186.207 > 31 63 Re 0.50000000000000 0.00000000000000 0.22680837033793 186.207 > 32 64 Re 0.50000000000000 0.00000000000000 0.72680837033793 186.207 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8663953 -0.0000135 0.0000000 0.0000135 5.8663953 0.0000000 0.0000000 0.0000000 5.5296139 -------------------------- Born effective charges -------------------------- 1 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 2 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 3 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 4 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 5 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 6 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 7 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 8 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 9 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 10 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 11 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 12 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 13 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 14 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 15 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 16 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 17 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 18 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 19 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 20 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 21 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 22 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 23 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 24 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 25 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 26 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 27 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 28 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 29 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 30 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 31 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 32 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1210 Number of blocks in projector: 1210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1210, 1172), data: False |-- (162, 155), data: True |-- (264, 255), data: True |-- (304, 294), data: True |-- (480, 468), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.822 Solver_block: 200 / 480 - Time: 0.852 Solver_block: 300 / 480 - Time: 1.267 Solver_block: 400 / 480 - Time: 0.890 Solver_block: 480 / 480 - Time: 0.705 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.755 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1210 Number of blocks in projector: 1210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1210, 1172), data: False |-- (162, 155), data: True |-- (264, 255), data: True |-- (304, 294), data: True |-- (480, 468), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:42:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:42:38]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.718771640000000 Atomic positions (fractional): 1 O 0.58989894265315 0.20159076086539 0.39400126069787 15.999 2 O 0.29840923913461 0.08989894265315 0.39400126069787 15.999 3 O 0.70159076086539 0.91010105734685 0.39400126069787 15.999 4 O 0.41010105734685 0.79840923913461 0.39400126069787 15.999 5 O 0.91010105734685 0.29840923913461 0.60599873930213 15.999 6 O 0.20159076086539 0.41010105734685 0.60599873930213 15.999 7 O 0.79840923913461 0.58989894265315 0.60599873930213 15.999 8 O 0.08989894265315 0.70159076086539 0.60599873930213 15.999 9 O 0.40907284482293 0.20198355150003 0.89922708324791 15.999 10 O 0.29801644849997 0.90907284482293 0.89922708324791 15.999 11 O 0.70198355150003 0.09092715517707 0.89922708324791 15.999 12 O 0.59092715517707 0.79801644849997 0.89922708324791 15.999 13 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 15 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 17 O 0.90907284482293 0.70198355150003 0.10077291675210 15.999 18 O 0.79801644849997 0.40907284482293 0.10077291675210 15.999 19 O 0.20198355150003 0.59092715517707 0.10077291675210 15.999 20 O 0.09092715517707 0.29801644849997 0.10077291675210 15.999 21 Sm 0.14972145595762 0.85715884118991 0.24961534070577 150.360 22 Sm 0.64284115881009 0.64972145595762 0.24961534070577 150.360 23 Sm 0.35715884118991 0.35027854404238 0.24961534070577 150.360 24 Sm 0.85027854404238 0.14284115881009 0.24961534070577 150.360 25 Sm 0.64972145595762 0.35715884118991 0.75038465929423 150.360 26 Sm 0.14284115881009 0.14972145595762 0.75038465929423 150.360 27 Sm 0.85715884118991 0.85027854404238 0.75038465929423 150.360 28 Sm 0.35027854404238 0.64284115881009 0.75038465929423 150.360 29 Re 0.00000000000000 0.50000000000000 0.15217162978827 186.207 30 Re 0.50000000000000 0.00000000000000 0.84782837021173 186.207 31 Re 0.00000000000000 0.50000000000000 0.54638325932414 186.207 32 Re 0.50000000000000 0.00000000000000 0.45361674067586 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.437543280000000 Atomic positions (fractional): 1 O 0.58989894265315 0.20159076086539 0.19700063034894 15.999 > 1 2 O 0.58989894265315 0.20159076086539 0.69700063034894 15.999 > 1 3 O 0.29840923913461 0.08989894265315 0.19700063034894 15.999 > 3 4 O 0.29840923913461 0.08989894265315 0.69700063034894 15.999 > 3 5 O 0.70159076086539 0.91010105734685 0.19700063034894 15.999 > 5 6 O 0.70159076086539 0.91010105734685 0.69700063034894 15.999 > 5 7 O 0.41010105734685 0.79840923913461 0.19700063034894 15.999 > 7 8 O 0.41010105734685 0.79840923913461 0.69700063034894 15.999 > 7 9 O 0.91010105734685 0.29840923913461 0.30299936965106 15.999 > 9 10 O 0.91010105734685 0.29840923913461 0.80299936965106 15.999 > 9 11 O 0.20159076086539 0.41010105734685 0.30299936965106 15.999 > 11 12 O 0.20159076086539 0.41010105734685 0.80299936965106 15.999 > 11 13 O 0.79840923913461 0.58989894265315 0.30299936965106 15.999 > 13 14 O 0.79840923913461 0.58989894265315 0.80299936965106 15.999 > 13 15 O 0.08989894265315 0.70159076086539 0.30299936965106 15.999 > 15 16 O 0.08989894265315 0.70159076086539 0.80299936965106 15.999 > 15 17 O 0.40907284482293 0.20198355150003 0.44961354162395 15.999 > 17 18 O 0.40907284482293 0.20198355150003 0.94961354162395 15.999 > 17 19 O 0.29801644849997 0.90907284482293 0.44961354162395 15.999 > 19 20 O 0.29801644849997 0.90907284482293 0.94961354162395 15.999 > 19 21 O 0.70198355150003 0.09092715517707 0.44961354162395 15.999 > 21 22 O 0.70198355150003 0.09092715517707 0.94961354162395 15.999 > 21 23 O 0.59092715517707 0.79801644849997 0.44961354162395 15.999 > 23 24 O 0.59092715517707 0.79801644849997 0.94961354162395 15.999 > 23 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 25 27 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 27 28 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 27 29 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 29 30 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 29 31 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 31 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 31 33 O 0.90907284482293 0.70198355150003 0.05038645837605 15.999 > 33 34 O 0.90907284482293 0.70198355150003 0.55038645837605 15.999 > 33 35 O 0.79801644849997 0.40907284482293 0.05038645837605 15.999 > 35 36 O 0.79801644849997 0.40907284482293 0.55038645837605 15.999 > 35 37 O 0.20198355150003 0.59092715517707 0.05038645837605 15.999 > 37 38 O 0.20198355150003 0.59092715517707 0.55038645837605 15.999 > 37 39 O 0.09092715517707 0.29801644849997 0.05038645837605 15.999 > 39 40 O 0.09092715517707 0.29801644849997 0.55038645837605 15.999 > 39 41 Sm 0.14972145595762 0.85715884118991 0.12480767035289 150.360 > 41 42 Sm 0.14972145595762 0.85715884118991 0.62480767035289 150.360 > 41 43 Sm 0.64284115881009 0.64972145595762 0.12480767035289 150.360 > 43 44 Sm 0.64284115881009 0.64972145595762 0.62480767035289 150.360 > 43 45 Sm 0.35715884118991 0.35027854404238 0.12480767035289 150.360 > 45 46 Sm 0.35715884118991 0.35027854404238 0.62480767035289 150.360 > 45 47 Sm 0.85027854404238 0.14284115881009 0.12480767035289 150.360 > 47 48 Sm 0.85027854404238 0.14284115881009 0.62480767035289 150.360 > 47 49 Sm 0.64972145595762 0.35715884118991 0.37519232964711 150.360 > 49 50 Sm 0.64972145595762 0.35715884118991 0.87519232964711 150.360 > 49 51 Sm 0.14284115881009 0.14972145595762 0.37519232964711 150.360 > 51 52 Sm 0.14284115881009 0.14972145595762 0.87519232964711 150.360 > 51 53 Sm 0.85715884118991 0.85027854404238 0.37519232964711 150.360 > 53 54 Sm 0.85715884118991 0.85027854404238 0.87519232964711 150.360 > 53 55 Sm 0.35027854404238 0.64284115881009 0.37519232964711 150.360 > 55 56 Sm 0.35027854404238 0.64284115881009 0.87519232964711 150.360 > 55 57 Re 0.00000000000000 0.50000000000000 0.07608581489413 186.207 > 57 58 Re 0.00000000000000 0.50000000000000 0.57608581489413 186.207 > 57 59 Re 0.50000000000000 0.00000000000000 0.42391418510587 186.207 > 59 60 Re 0.50000000000000 0.00000000000000 0.92391418510587 186.207 > 59 61 Re 0.00000000000000 0.50000000000000 0.27319162966207 186.207 > 61 62 Re 0.00000000000000 0.50000000000000 0.77319162966207 186.207 > 61 63 Re 0.50000000000000 0.00000000000000 0.22680837033793 186.207 > 63 64 Re 0.50000000000000 0.00000000000000 0.72680837033793 186.207 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8663953 -0.0000135 0.0000000 0.0000135 5.8663953 0.0000000 0.0000000 0.0000000 5.5296139 -------------------------- Born effective charges -------------------------- 1 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 2 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 3 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 4 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 5 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 6 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 7 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 8 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 9 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 10 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 11 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 12 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 13 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 14 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 15 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 16 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 17 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 18 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 19 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 20 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 21 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 22 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 23 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 24 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 25 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 26 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 27 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 28 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 29 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 30 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 31 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 32 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 29, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 61, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (yx) 0.00000002 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:42:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:42:50]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.718771640000000 Atomic positions (fractional): 1 O 0.58989894265315 0.20159076086539 0.39400126069787 15.999 2 O 0.29840923913461 0.08989894265315 0.39400126069787 15.999 3 O 0.70159076086539 0.91010105734685 0.39400126069787 15.999 4 O 0.41010105734685 0.79840923913461 0.39400126069787 15.999 5 O 0.91010105734685 0.29840923913461 0.60599873930213 15.999 6 O 0.20159076086539 0.41010105734685 0.60599873930213 15.999 7 O 0.79840923913461 0.58989894265315 0.60599873930213 15.999 8 O 0.08989894265315 0.70159076086539 0.60599873930213 15.999 9 O 0.40907284482293 0.20198355150003 0.89922708324791 15.999 10 O 0.29801644849997 0.90907284482293 0.89922708324791 15.999 11 O 0.70198355150003 0.09092715517707 0.89922708324791 15.999 12 O 0.59092715517707 0.79801644849997 0.89922708324791 15.999 13 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 14 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 15 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 16 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 17 O 0.90907284482293 0.70198355150003 0.10077291675210 15.999 18 O 0.79801644849997 0.40907284482293 0.10077291675210 15.999 19 O 0.20198355150003 0.59092715517707 0.10077291675210 15.999 20 O 0.09092715517707 0.29801644849997 0.10077291675210 15.999 21 Sm 0.14972145595762 0.85715884118991 0.24961534070577 150.360 22 Sm 0.64284115881009 0.64972145595762 0.24961534070577 150.360 23 Sm 0.35715884118991 0.35027854404238 0.24961534070577 150.360 24 Sm 0.85027854404238 0.14284115881009 0.24961534070577 150.360 25 Sm 0.64972145595762 0.35715884118991 0.75038465929423 150.360 26 Sm 0.14284115881009 0.14972145595762 0.75038465929423 150.360 27 Sm 0.85715884118991 0.85027854404238 0.75038465929423 150.360 28 Sm 0.35027854404238 0.64284115881009 0.75038465929423 150.360 29 Re 0.00000000000000 0.50000000000000 0.15217162978827 186.207 30 Re 0.50000000000000 0.00000000000000 0.84782837021173 186.207 31 Re 0.00000000000000 0.50000000000000 0.54638325932414 186.207 32 Re 0.50000000000000 0.00000000000000 0.45361674067586 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.591815530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.591815530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.437543280000000 Atomic positions (fractional): 1 O 0.58989894265315 0.20159076086539 0.19700063034894 15.999 > 1 2 O 0.58989894265315 0.20159076086539 0.69700063034894 15.999 > 1 3 O 0.29840923913461 0.08989894265315 0.19700063034894 15.999 > 3 4 O 0.29840923913461 0.08989894265315 0.69700063034894 15.999 > 3 5 O 0.70159076086539 0.91010105734685 0.19700063034894 15.999 > 5 6 O 0.70159076086539 0.91010105734685 0.69700063034894 15.999 > 5 7 O 0.41010105734685 0.79840923913461 0.19700063034894 15.999 > 7 8 O 0.41010105734685 0.79840923913461 0.69700063034894 15.999 > 7 9 O 0.91010105734685 0.29840923913461 0.30299936965106 15.999 > 9 10 O 0.91010105734685 0.29840923913461 0.80299936965106 15.999 > 9 11 O 0.20159076086539 0.41010105734685 0.30299936965106 15.999 > 11 12 O 0.20159076086539 0.41010105734685 0.80299936965106 15.999 > 11 13 O 0.79840923913461 0.58989894265315 0.30299936965106 15.999 > 13 14 O 0.79840923913461 0.58989894265315 0.80299936965106 15.999 > 13 15 O 0.08989894265315 0.70159076086539 0.30299936965106 15.999 > 15 16 O 0.08989894265315 0.70159076086539 0.80299936965106 15.999 > 15 17 O 0.40907284482293 0.20198355150003 0.44961354162395 15.999 > 17 18 O 0.40907284482293 0.20198355150003 0.94961354162395 15.999 > 17 19 O 0.29801644849997 0.90907284482293 0.44961354162395 15.999 > 19 20 O 0.29801644849997 0.90907284482293 0.94961354162395 15.999 > 19 21 O 0.70198355150003 0.09092715517707 0.44961354162395 15.999 > 21 22 O 0.70198355150003 0.09092715517707 0.94961354162395 15.999 > 21 23 O 0.59092715517707 0.79801644849997 0.44961354162395 15.999 > 23 24 O 0.59092715517707 0.79801644849997 0.94961354162395 15.999 > 23 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 25 27 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 27 28 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 27 29 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 29 30 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 29 31 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 31 32 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 31 33 O 0.90907284482293 0.70198355150003 0.05038645837605 15.999 > 33 34 O 0.90907284482293 0.70198355150003 0.55038645837605 15.999 > 33 35 O 0.79801644849997 0.40907284482293 0.05038645837605 15.999 > 35 36 O 0.79801644849997 0.40907284482293 0.55038645837605 15.999 > 35 37 O 0.20198355150003 0.59092715517707 0.05038645837605 15.999 > 37 38 O 0.20198355150003 0.59092715517707 0.55038645837605 15.999 > 37 39 O 0.09092715517707 0.29801644849997 0.05038645837605 15.999 > 39 40 O 0.09092715517707 0.29801644849997 0.55038645837605 15.999 > 39 41 Sm 0.14972145595762 0.85715884118991 0.12480767035289 150.360 > 41 42 Sm 0.14972145595762 0.85715884118991 0.62480767035289 150.360 > 41 43 Sm 0.64284115881009 0.64972145595762 0.12480767035289 150.360 > 43 44 Sm 0.64284115881009 0.64972145595762 0.62480767035289 150.360 > 43 45 Sm 0.35715884118991 0.35027854404238 0.12480767035289 150.360 > 45 46 Sm 0.35715884118991 0.35027854404238 0.62480767035289 150.360 > 45 47 Sm 0.85027854404238 0.14284115881009 0.12480767035289 150.360 > 47 48 Sm 0.85027854404238 0.14284115881009 0.62480767035289 150.360 > 47 49 Sm 0.64972145595762 0.35715884118991 0.37519232964711 150.360 > 49 50 Sm 0.64972145595762 0.35715884118991 0.87519232964711 150.360 > 49 51 Sm 0.14284115881009 0.14972145595762 0.37519232964711 150.360 > 51 52 Sm 0.14284115881009 0.14972145595762 0.87519232964711 150.360 > 51 53 Sm 0.85715884118991 0.85027854404238 0.37519232964711 150.360 > 53 54 Sm 0.85715884118991 0.85027854404238 0.87519232964711 150.360 > 53 55 Sm 0.35027854404238 0.64284115881009 0.37519232964711 150.360 > 55 56 Sm 0.35027854404238 0.64284115881009 0.87519232964711 150.360 > 55 57 Re 0.00000000000000 0.50000000000000 0.07608581489413 186.207 > 57 58 Re 0.00000000000000 0.50000000000000 0.57608581489413 186.207 > 57 59 Re 0.50000000000000 0.00000000000000 0.42391418510587 186.207 > 59 60 Re 0.50000000000000 0.00000000000000 0.92391418510587 186.207 > 59 61 Re 0.00000000000000 0.50000000000000 0.27319162966207 186.207 > 61 62 Re 0.00000000000000 0.50000000000000 0.77319162966207 186.207 > 61 63 Re 0.50000000000000 0.00000000000000 0.22680837033793 186.207 > 63 64 Re 0.50000000000000 0.00000000000000 0.72680837033793 186.207 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8663953 -0.0000135 0.0000000 0.0000135 5.8663953 0.0000000 0.0000000 0.0000000 5.5296139 -------------------------- Born effective charges -------------------------- 1 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 2 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 3 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 4 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 5 O -2.4302562 -0.5120664 0.1805093 -0.5127748 -3.1615073 0.2929864 0.4707933 0.6902423 -1.2699742 6 O -3.1615073 0.5127748 -0.2929864 0.5120664 -2.4302562 0.1805093 -0.6902423 0.4707933 -1.2699742 7 O -3.1615073 0.5127748 0.2929864 0.5120664 -2.4302562 -0.1805093 0.6902423 -0.4707933 -1.2699742 8 O -2.4302562 -0.5120664 -0.1805093 -0.5127748 -3.1615073 -0.2929864 -0.4707933 -0.6902423 -1.2699742 9 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 10 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 11 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 12 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 13 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 14 O -2.7567743 0.2279369 0.0000000 -0.2279369 -2.7567743 -0.0000000 0.0000000 0.0000000 -3.0168851 15 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 16 O -2.6682272 -0.0992469 0.0000000 0.0992469 -2.6682272 -0.0000000 0.0000000 0.0000000 -2.5889063 17 O -2.3285571 0.5970567 -0.2894237 0.5698017 -3.2831229 0.7820085 -0.4207536 1.0377260 -1.4767953 18 O -3.2831229 -0.5698017 -0.7820085 -0.5970567 -2.3285571 -0.2894237 -1.0377260 -0.4207536 -1.4767953 19 O -3.2831229 -0.5698017 0.7820085 -0.5970567 -2.3285571 0.2894237 1.0377260 0.4207536 -1.4767953 20 O -2.3285571 0.5970567 0.2894237 0.5698017 -3.2831229 -0.7820085 0.4207536 -1.0377260 -1.4767953 21 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 22 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 23 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 24 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 25 Sm 4.2780685 0.3208532 0.1200646 0.3737405 4.1160250 0.1059430 -0.2130642 -0.0158139 4.0014118 26 Sm 4.1160250 -0.3737405 -0.1059430 -0.3208532 4.2780685 0.1200646 0.0158139 -0.2130642 4.0014118 27 Sm 4.1160250 -0.3737405 0.1059430 -0.3208532 4.2780685 -0.1200646 -0.0158139 0.2130642 4.0014118 28 Sm 4.2780685 0.3208532 -0.1200646 0.3737405 4.1160250 -0.1059430 0.2130642 0.0158139 4.0014118 29 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 30 Re 5.7207734 -0.1293236 0.0000000 0.1293236 5.7207734 -0.0000000 0.0000000 0.0000000 0.3051665 31 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 32 Re 5.3229284 0.0504815 0.0000000 -0.0504815 5.3229284 -0.0000000 0.0000000 0.0000000 0.2820559 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 9 ] 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: 0.55, Number of G-points: 315, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 55 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 1.929 ( 0.000 -0.000 -0.000) 0.000 1.929 ( 0.000 0.000 -0.000) 0.000 2.697 ( 0.000 -0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 -0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.047 ( -0.000 0.000 -0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 -0.000 -0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 -0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 -0.000 0.000) 0.000 3.818 ( 0.000 0.000 -0.000) 0.000 3.897 ( -0.000 -0.000 -0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.226 ( -0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 -0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 -0.000) 0.000 4.755 ( 0.000 0.000 -0.000) 0.000 4.759 ( 0.000 0.000 -0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 -0.000 0.000) 0.000 4.897 ( 0.000 0.000 -0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 -0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.833 ( -0.000 -0.000 0.000) 0.000 7.358 ( 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 7.637 ( 0.000 0.000 -0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 7.970 ( 0.000 -0.000 0.000) 0.000 7.970 ( 0.000 -0.000 0.000) 0.000 8.126 ( 0.000 0.000 -0.000) 0.000 8.199 ( 0.000 0.000 0.000) 0.000 8.199 ( 0.000 0.000 -0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.322 ( 0.000 -0.000 -0.000) 0.000 8.322 ( 0.000 -0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 -0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 9.027 ( -0.000 0.000 -0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 -0.000) 0.000 9.451 ( 0.000 0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.722 ( 0.000 0.000 0.000) 0.000 9.778 ( 0.000 -0.000 0.000) 0.000 10.101 ( -0.000 0.000 0.000) 0.000 10.101 ( 0.000 0.000 -0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.125 ( -0.000 0.000 0.000) 0.000 11.346 ( 0.000 -0.000 0.000) 0.000 11.361 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 -0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 12.204 ( 0.000 -0.000 -0.000) 0.000 12.204 ( 0.000 0.000 0.000) 0.000 12.606 ( 0.000 0.000 0.000) 0.000 12.606 ( 0.000 0.000 0.000) 0.000 13.114 ( -0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 -0.000) 0.000 13.760 ( 0.000 0.000 0.000) 0.000 13.762 ( 0.000 0.000 0.000) 0.000 13.762 ( 0.000 0.000 0.000) 0.000 13.966 ( -0.000 0.000 0.000) 0.000 13.966 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 16.333 ( 0.000 0.000 0.000) 0.000 16.660 ( -0.000 0.000 0.000) 0.000 17.210 ( 0.000 0.000 0.000) 0.000 17.436 ( 0.000 0.000 -0.000) 0.000 17.454 ( -0.000 0.000 0.000) 0.000 17.454 ( 0.000 0.000 -0.000) 0.000 17.610 ( 0.000 0.000 -0.000) 0.000 17.610 ( -0.000 0.000 0.000) 0.000 18.735 ( -0.000 0.000 0.000) 0.000 18.735 ( 0.000 -0.000 -0.000) 0.000 18.820 ( 0.000 0.000 0.000) 0.000 19.140 ( 0.000 0.000 0.000) 0.000 20.085 ( -0.000 0.000 -0.000) 0.000 20.509 ( 0.000 0.000 -0.000) 0.000 20.695 ( 0.000 0.000 0.000) 0.000 20.695 ( 0.000 0.000 0.000) 0.000 22.639 ( 0.000 -0.000 0.000) 0.000 22.901 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 21.504 6.263 0.000) 22.397 0.486 ( 25.274 -0.581 0.000) 25.281 0.921 ( 45.788 -2.082 0.000) 45.836 1.886 ( -5.094 -0.384 0.000) 5.109 2.010 ( 7.792 0.270 0.000) 7.797 2.506 ( -18.873 0.842 0.000) 18.892 2.690 ( -1.804 0.319 0.000) 1.832 2.788 ( -14.409 -0.434 0.000) 14.415 2.832 ( -1.557 1.018 0.000) 1.861 2.851 ( 2.219 -3.191 0.000) 3.886 2.892 ( -2.329 -2.073 0.000) 3.118 3.138 ( -0.919 -1.136 0.000) 1.461 3.197 ( -3.664 9.777 0.000) 10.441 3.212 ( -3.986 2.705 0.000) 4.818 3.289 ( 5.950 0.874 0.000) 6.014 3.371 ( 3.319 -7.885 0.000) 8.555 3.568 ( 6.870 0.522 0.000) 6.890 3.671 ( -7.511 -2.671 0.000) 7.972 3.803 ( -2.927 -0.304 0.000) 2.943 3.947 ( 5.694 5.118 0.000) 7.656 4.115 ( 2.372 0.590 0.000) 2.444 4.125 ( -11.127 1.243 0.000) 11.196 4.190 ( 2.013 -1.076 0.000) 2.283 4.332 ( 4.772 -4.254 0.000) 6.393 4.565 ( -5.604 1.196 0.000) 5.730 4.690 ( -0.319 0.797 0.000) 0.858 4.706 ( -4.796 -1.310 0.000) 4.972 4.895 ( 6.636 1.336 0.000) 6.770 4.899 ( 0.419 -0.314 0.000) 0.524 4.991 ( 8.351 -2.024 0.000) 8.593 5.417 ( -2.410 1.203 0.000) 2.693 5.592 ( -4.432 -0.041 0.000) 4.432 5.799 ( 7.747 0.194 0.000) 7.750 6.274 ( -1.730 -0.051 0.000) 1.731 6.794 ( -3.168 -0.032 0.000) 3.168 7.247 ( -10.222 0.196 0.000) 10.224 7.583 ( -3.964 -0.170 0.000) 3.968 7.630 ( -0.709 0.898 0.000) 1.144 7.690 ( 1.577 -1.153 0.000) 1.954 7.856 ( -5.691 0.010 0.000) 5.691 7.980 ( -0.016 3.230 0.000) 3.230 8.037 ( 2.144 -1.771 0.000) 2.781 8.102 ( -3.379 -4.515 0.000) 5.639 8.164 ( -6.206 2.482 0.000) 6.684 8.236 ( 3.596 -2.826 0.000) 4.573 8.266 ( 5.450 1.794 0.000) 5.737 8.389 ( 3.768 2.118 0.000) 4.322 8.473 ( -1.216 -0.372 0.000) 1.272 8.518 ( -0.968 0.002 0.000) 0.968 8.548 ( -2.303 0.404 0.000) 2.338 8.849 ( 3.889 -1.202 0.000) 4.071 9.004 ( -1.638 0.012 0.000) 1.638 9.161 ( 6.009 -1.913 0.000) 6.306 9.319 ( 12.480 4.330 0.000) 13.210 9.442 ( -0.309 0.240 0.000) 0.391 9.709 ( -1.575 -3.492 0.000) 3.831 9.734 ( -3.540 0.350 0.000) 3.557 9.892 ( 12.658 1.888 0.000) 12.798 10.132 ( 3.452 2.402 0.000) 4.205 10.190 ( 8.437 0.177 0.000) 8.439 10.269 ( 13.779 -1.300 0.000) 13.840 11.308 ( -2.543 -1.347 0.000) 2.877 11.344 ( -0.691 1.601 0.000) 1.744 11.389 ( 1.451 -2.560 0.000) 2.943 11.521 ( -2.977 0.111 0.000) 2.979 11.643 ( -6.405 -0.240 0.000) 6.410 12.114 ( -8.726 5.817 0.000) 10.487 12.467 ( -16.022 -2.004 0.000) 16.147 12.590 ( -1.609 2.358 0.000) 2.855 12.897 ( -7.435 0.310 0.000) 7.442 13.050 ( 0.066 -1.107 0.000) 1.109 13.290 ( -0.446 -2.877 0.000) 2.911 13.644 ( -7.580 -24.867 0.000) 25.996 13.706 ( -5.141 6.001 0.000) 7.902 13.948 ( 14.112 -5.489 0.000) 15.142 14.102 ( 9.606 26.269 0.000) 27.970 14.831 ( 5.645 0.364 0.000) 5.657 14.928 ( 4.083 -4.220 0.000) 5.872 16.344 ( 1.224 0.011 0.000) 1.224 16.631 ( -2.847 0.207 0.000) 2.854 17.201 ( -0.569 0.141 0.000) 0.586 17.396 ( -3.059 -3.485 0.000) 4.637 17.477 ( 1.419 3.934 0.000) 4.182 17.603 ( -0.720 -1.296 0.000) 1.483 17.647 ( 3.589 1.155 0.000) 3.770 18.348 ( -9.641 8.651 0.000) 12.953 18.599 ( -5.657 -14.802 0.000) 15.846 18.796 ( -2.513 0.100 0.000) 2.515 19.368 ( 17.027 5.521 0.000) 17.900 20.141 ( 5.497 0.385 0.000) 5.510 20.425 ( -7.618 1.254 0.000) 7.720 20.663 ( -2.987 -8.503 0.000) 9.013 20.703 ( 0.053 7.188 0.000) 7.188 20.939 ( -4.243 -0.473 0.000) 4.269 22.683 ( 4.063 -0.006 0.000) 4.063 22.904 ( 0.138 0.002 0.000) 0.138 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 21.880 6.945 0.000) 22.956 0.975 ( 24.510 -2.913 0.000) 24.682 1.702 ( -13.619 0.007 0.000) 13.619 1.721 ( 33.159 -0.243 0.000) 33.160 2.081 ( -21.771 0.411 0.000) 21.775 2.187 ( 8.523 -0.854 0.000) 8.565 2.582 ( -5.207 -1.487 0.000) 5.415 2.644 ( -2.787 0.555 0.000) 2.842 2.815 ( -0.368 -3.109 0.000) 3.130 2.848 ( -2.164 -1.858 0.000) 2.852 2.923 ( 6.078 -4.161 0.000) 7.366 3.063 ( -8.914 1.307 0.000) 9.009 3.066 ( -8.796 11.404 0.000) 14.402 3.160 ( 2.725 1.981 0.000) 3.369 3.317 ( -4.662 -8.047 0.000) 9.300 3.429 ( 8.110 3.120 0.000) 8.690 3.576 ( -13.963 -0.414 0.000) 13.969 3.663 ( -5.850 -0.047 0.000) 5.850 3.704 ( 5.918 1.892 0.000) 6.213 3.891 ( -8.254 -1.586 0.000) 8.405 4.097 ( 8.013 7.157 0.000) 10.744 4.171 ( 2.798 -1.542 0.000) 3.195 4.244 ( 3.512 -0.264 0.000) 3.522 4.363 ( 0.136 -6.102 0.000) 6.104 4.471 ( -4.604 -1.774 0.000) 4.934 4.592 ( -6.618 -0.148 0.000) 6.620 4.750 ( 4.771 7.859 0.000) 9.194 4.886 ( -1.786 -3.279 0.000) 3.734 5.040 ( 8.476 -2.955 0.000) 8.977 5.167 ( 9.212 -1.772 0.000) 9.381 5.341 ( -5.519 3.007 0.000) 6.285 5.480 ( -6.718 0.022 0.000) 6.718 5.969 ( 8.885 0.612 0.000) 8.906 6.221 ( -3.829 -0.314 0.000) 3.842 6.754 ( 0.129 -0.306 0.000) 0.332 7.019 ( -11.989 0.674 0.000) 12.008 7.535 ( -0.380 -0.397 0.000) 0.549 7.609 ( -1.541 2.076 0.000) 2.585 7.719 ( 0.963 -3.282 0.000) 3.420 7.767 ( -3.362 1.759 0.000) 3.794 7.960 ( -1.775 3.908 0.000) 4.292 7.979 ( -5.978 -4.436 0.000) 7.444 8.065 ( 1.110 -1.280 0.000) 1.694 8.109 ( -1.349 1.018 0.000) 1.690 8.310 ( 3.525 -1.994 0.000) 4.050 8.374 ( 5.219 -0.589 0.000) 5.252 8.420 ( -1.615 0.220 0.000) 1.630 8.469 ( 1.573 0.372 0.000) 1.617 8.503 ( -2.144 2.449 0.000) 3.255 8.503 ( -0.470 -0.002 0.000) 0.470 8.923 ( 3.220 -1.110 0.000) 3.406 8.980 ( -0.801 -0.060 0.000) 0.803 9.306 ( 8.297 -1.308 0.000) 8.400 9.452 ( 1.124 1.156 0.000) 1.612 9.563 ( 8.352 4.460 0.000) 9.468 9.656 ( -3.811 -5.597 0.000) 6.771 9.687 ( 1.425 3.160 0.000) 3.466 9.946 ( -4.225 -1.487 0.000) 4.479 10.411 ( 18.677 5.807 0.000) 19.559 10.411 ( 13.649 -1.264 0.000) 13.707 10.616 ( 21.235 -0.999 0.000) 21.259 11.238 ( -5.344 -3.132 0.000) 6.194 11.321 ( -2.527 1.986 0.000) 3.214 11.396 ( -0.285 -2.276 0.000) 2.294 11.430 ( -7.269 0.791 0.000) 7.312 11.501 ( -6.549 -1.402 0.000) 6.697 11.915 ( -9.772 6.795 0.000) 11.902 12.076 ( -19.880 -2.508 0.000) 20.038 12.554 ( -1.544 2.349 0.000) 2.811 12.705 ( -10.498 -1.255 0.000) 10.573 13.146 ( 7.474 -1.885 0.000) 7.708 13.296 ( 0.725 -1.545 0.000) 1.707 13.529 ( -4.006 -20.410 0.000) 20.800 13.593 ( -5.833 11.351 0.000) 12.762 14.193 ( 9.890 -10.606 0.000) 14.502 14.263 ( 6.006 22.024 0.000) 22.828 14.946 ( 5.333 1.861 0.000) 5.649 15.001 ( 2.682 -5.150 0.000) 5.807 16.385 ( 3.104 0.030 0.000) 3.105 16.556 ( -4.672 0.213 0.000) 4.676 17.203 ( 1.084 0.783 0.000) 1.337 17.325 ( -4.092 -2.746 0.000) 4.928 17.509 ( 1.848 3.571 0.000) 4.021 17.582 ( -1.473 -2.315 0.000) 2.744 17.741 ( 6.036 1.503 0.000) 6.220 18.103 ( -13.027 1.907 0.000) 13.166 18.577 ( 1.767 -6.419 0.000) 6.658 18.726 ( -4.394 0.740 0.000) 4.456 19.699 ( 16.473 2.084 0.000) 16.605 20.240 ( -11.199 2.711 0.000) 11.522 20.283 ( 8.668 2.544 0.000) 9.034 20.587 ( -5.164 -11.940 0.000) 13.009 20.697 ( 0.098 8.756 0.000) 8.757 20.836 ( -5.877 -1.436 0.000) 6.050 22.775 ( 4.932 -0.025 0.000) 4.932 22.897 ( -1.018 0.014 0.000) 1.018 ======================= Grid point 3 (4/55) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -12.290 -9.346 0.000) 15.440 1.215 ( 12.290 9.346 0.000) 15.440 1.603 ( -16.734 -4.152 0.000) 17.241 1.603 ( 16.734 4.152 0.000) 17.241 2.214 ( -9.519 -3.774 0.000) 10.240 2.214 ( 9.519 3.774 0.000) 10.240 2.583 ( -3.375 -1.111 0.000) 3.554 2.583 ( 3.375 1.111 0.000) 3.554 2.820 ( -0.782 0.364 0.000) 0.863 2.820 ( 0.782 -0.364 0.000) 0.863 2.951 ( 0.420 -4.215 0.000) 4.236 2.951 ( -0.420 4.215 0.000) 4.236 3.167 ( -19.512 5.246 0.000) 20.205 3.167 ( 19.512 -5.246 0.000) 20.205 3.234 ( -4.603 -2.714 0.000) 5.344 3.234 ( 4.603 2.714 0.000) 5.344 3.577 ( -6.338 -5.899 0.000) 8.658 3.577 ( 6.338 5.899 0.000) 8.658 3.792 ( -3.751 -2.107 0.000) 4.302 3.792 ( 3.751 2.107 0.000) 4.302 4.194 ( -1.277 -6.006 0.000) 6.140 4.194 ( 1.277 6.006 0.000) 6.140 4.324 ( -4.330 -1.674 0.000) 4.642 4.324 ( 4.330 1.674 0.000) 4.642 4.468 ( 5.032 -3.415 0.000) 6.081 4.468 ( -5.032 3.415 0.000) 6.081 4.833 ( -3.581 -6.927 0.000) 7.798 4.833 ( 3.581 6.927 0.000) 7.798 5.206 ( 8.122 -4.085 0.000) 9.091 5.206 ( -8.122 4.085 0.000) 9.091 5.337 ( -8.121 0.820 0.000) 8.163 5.337 ( 8.121 -0.820 0.000) 8.163 6.121 ( -6.549 -0.630 0.000) 6.579 6.121 ( 6.549 0.630 0.000) 6.579 6.825 ( -7.208 0.713 0.000) 7.243 6.825 ( 7.208 -0.713 0.000) 7.243 7.565 ( 2.743 -1.497 0.000) 3.125 7.565 ( -2.743 1.497 0.000) 3.125 7.728 ( 0.763 -3.917 0.000) 3.990 7.728 ( -0.763 3.917 0.000) 3.990 7.930 ( 0.493 -3.690 0.000) 3.723 7.930 ( -0.493 3.690 0.000) 3.723 8.086 ( 1.075 -0.676 0.000) 1.270 8.086 ( -1.075 0.676 0.000) 1.270 8.371 ( -2.868 0.298 0.000) 2.883 8.371 ( 2.868 -0.298 0.000) 2.883 8.456 ( 3.125 -2.575 0.000) 4.049 8.456 ( -3.125 2.575 0.000) 4.049 8.494 ( -0.738 -0.277 0.000) 0.788 8.494 ( 0.738 0.277 0.000) 0.788 8.964 ( -1.159 0.302 0.000) 1.198 8.964 ( 1.159 -0.302 0.000) 1.198 9.442 ( -4.062 1.166 0.000) 4.226 9.442 ( 4.062 -1.166 0.000) 4.226 9.593 ( -0.958 -3.820 0.000) 3.938 9.593 ( 0.958 3.820 0.000) 3.938 9.824 ( -7.886 -4.579 0.000) 9.119 9.824 ( 7.886 4.579 0.000) 9.119 10.611 ( 1.636 -3.065 0.000) 3.475 10.611 ( -1.636 3.065 0.000) 3.475 11.026 ( -17.915 -2.347 0.000) 18.068 11.026 ( 17.915 2.347 0.000) 18.068 11.286 ( -3.080 -0.358 0.000) 3.101 11.286 ( 3.080 0.358 0.000) 3.101 11.418 ( -2.623 -0.528 0.000) 2.676 11.418 ( 2.623 0.528 0.000) 2.676 11.832 ( -3.561 -3.979 0.000) 5.339 11.832 ( 3.561 3.979 0.000) 5.339 12.562 ( -3.407 -1.941 0.000) 3.921 12.562 ( 3.407 1.941 0.000) 3.921 13.273 ( 4.283 -2.266 0.000) 4.846 13.273 ( -4.283 2.266 0.000) 4.846 13.507 ( 2.201 -17.384 0.000) 17.523 13.507 ( -2.201 17.384 0.000) 17.523 14.308 ( 1.738 -16.323 0.000) 16.415 14.308 ( -1.738 16.323 0.000) 16.415 15.015 ( -1.461 -3.860 0.000) 4.127 15.015 ( 1.461 3.860 0.000) 4.127 16.462 ( -4.687 0.060 0.000) 4.687 16.462 ( 4.687 -0.060 0.000) 4.687 17.248 ( -3.449 -1.767 0.000) 3.875 17.248 ( 3.449 1.767 0.000) 3.875 17.547 ( -1.998 -3.010 0.000) 3.613 17.547 ( 1.998 3.010 0.000) 3.613 17.886 ( -9.189 -0.791 0.000) 9.223 17.886 ( 9.189 0.791 0.000) 9.223 18.639 ( 4.241 -2.404 0.000) 4.875 18.639 ( -4.241 2.404 0.000) 4.875 19.995 ( -13.955 1.342 0.000) 14.020 19.995 ( 13.955 -1.342 0.000) 14.020 20.454 ( -8.324 -6.815 0.000) 10.758 20.454 ( 8.324 6.815 0.000) 10.758 20.735 ( -3.930 -4.007 0.000) 5.612 20.735 ( 3.930 4.007 0.000) 5.612 22.857 ( -3.228 0.028 0.000) 3.228 22.857 ( 3.228 -0.028 0.000) 3.228 ======================= Grid point 8 (5/55) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 17.679 8.563 0.000) 19.643 0.684 ( 16.533 18.277 0.000) 24.645 1.286 ( 30.730 32.677 0.000) 44.857 1.877 ( -4.663 -3.843 0.000) 6.043 2.040 ( 5.430 5.047 0.000) 7.414 2.498 ( -4.269 -10.665 0.000) 11.487 2.582 ( -13.234 -8.454 0.000) 15.704 2.635 ( -4.340 -1.776 0.000) 4.690 2.672 ( -10.269 -8.486 0.000) 13.321 2.848 ( -3.837 -1.651 0.000) 4.177 2.924 ( 0.779 3.305 0.000) 3.395 3.134 ( -3.132 -4.938 0.000) 5.847 3.139 ( 0.412 -11.544 0.000) 11.552 3.201 ( 0.644 -0.867 0.000) 1.080 3.351 ( 5.334 3.511 0.000) 6.386 3.463 ( 0.222 7.169 0.000) 7.172 3.551 ( -10.641 -2.740 0.000) 10.988 3.579 ( 7.044 5.800 0.000) 9.124 3.849 ( 0.314 2.154 0.000) 2.177 3.920 ( 5.256 -5.985 0.000) 7.966 4.122 ( 0.318 0.366 0.000) 0.485 4.167 ( 3.508 -5.809 0.000) 6.786 4.242 ( 2.326 3.158 0.000) 3.922 4.310 ( -10.371 6.363 0.000) 12.167 4.519 ( -6.795 -5.889 0.000) 8.992 4.600 ( 5.280 -2.568 0.000) 5.871 4.707 ( -2.797 -1.649 0.000) 3.247 4.987 ( 2.082 5.990 0.000) 6.342 4.999 ( 6.039 3.229 0.000) 6.848 5.056 ( 4.481 9.712 0.000) 10.696 5.305 ( -4.110 -8.469 0.000) 9.413 5.541 ( -4.931 -4.846 0.000) 6.914 5.868 ( 6.799 6.252 0.000) 9.237 6.265 ( -1.099 -0.915 0.000) 1.430 6.753 ( -3.485 -3.336 0.000) 4.824 7.151 ( -8.638 -9.192 0.000) 12.614 7.536 ( -3.567 -3.378 0.000) 4.913 7.636 ( 0.547 -2.162 0.000) 2.230 7.697 ( -0.036 3.374 0.000) 3.374 7.839 ( -2.369 -2.633 0.000) 3.542 7.962 ( 2.167 -3.492 0.000) 4.110 8.021 ( -8.419 -3.344 0.000) 9.059 8.047 ( -0.654 1.831 0.000) 1.944 8.135 ( -1.799 -3.433 0.000) 3.876 8.253 ( 1.351 3.901 0.000) 4.128 8.342 ( 5.656 5.434 0.000) 7.843 8.456 ( 2.012 1.111 0.000) 2.298 8.472 ( 2.575 1.786 0.000) 3.133 8.510 ( -0.504 -0.517 0.000) 0.722 8.534 ( -0.064 -1.751 0.000) 1.752 8.863 ( 0.762 2.758 0.000) 2.862 8.985 ( -1.448 -1.383 0.000) 2.002 9.229 ( 4.191 7.383 0.000) 8.489 9.432 ( -0.034 -0.727 0.000) 0.728 9.450 ( 16.397 8.122 0.000) 18.298 9.712 ( -1.303 -2.445 0.000) 2.771 9.825 ( -4.205 13.627 0.000) 14.262 9.917 ( 12.085 0.055 0.000) 12.085 10.231 ( 12.792 0.956 0.000) 12.828 10.250 ( 5.621 6.246 0.000) 8.403 10.319 ( 5.602 13.094 0.000) 14.242 11.306 ( -2.382 -0.810 0.000) 2.516 11.347 ( 0.854 -0.750 0.000) 1.137 11.408 ( -0.946 3.570 0.000) 3.693 11.493 ( -2.590 -3.076 0.000) 4.021 11.585 ( -5.905 -5.001 0.000) 7.738 12.162 ( 3.574 -12.049 0.000) 12.568 12.270 ( -17.422 -15.244 0.000) 23.150 12.654 ( 3.315 0.350 0.000) 3.333 12.824 ( -7.278 -4.850 0.000) 8.746 12.977 ( -21.520 -3.992 0.000) 21.887 13.040 ( -0.243 2.545 0.000) 2.557 13.449 ( -7.864 -1.716 0.000) 8.049 13.536 ( -6.931 -14.835 0.000) 16.374 14.167 ( 11.658 18.380 0.000) 21.765 14.513 ( 25.099 3.334 0.000) 25.319 14.897 ( 6.596 5.386 0.000) 8.516 14.963 ( -0.756 9.505 0.000) 9.535 16.349 ( 0.717 0.682 0.000) 0.989 16.607 ( -2.563 -2.927 0.000) 3.891 17.189 ( -0.762 -1.220 0.000) 1.439 17.354 ( -5.774 -1.930 0.000) 6.088 17.501 ( 4.810 0.050 0.000) 4.810 17.621 ( -1.335 3.033 0.000) 3.314 17.665 ( 4.573 0.663 0.000) 4.621 18.305 ( 1.851 -11.386 0.000) 11.536 18.551 ( -18.228 4.669 0.000) 18.816 18.761 ( -3.350 -3.730 0.000) 5.013 19.363 ( 11.802 3.864 0.000) 12.419 20.185 ( 5.014 3.915 0.000) 6.362 20.394 ( -1.608 -8.093 0.000) 8.252 20.505 ( -12.278 -3.257 0.000) 12.702 20.794 ( 4.189 1.893 0.000) 4.597 20.960 ( -1.505 -0.657 0.000) 1.642 22.721 ( 3.614 3.634 0.000) 5.125 22.908 ( 0.348 0.341 0.000) 0.487 ======================= Grid point 9 (6/55) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 19.949 2.376 0.000) 20.090 1.023 ( 15.507 7.491 0.000) 17.221 1.702 ( -10.363 -0.910 0.000) 10.403 1.929 ( 26.769 20.122 0.000) 33.488 2.127 ( -18.400 3.790 0.000) 18.786 2.179 ( 6.337 1.126 0.000) 6.436 2.541 ( -1.275 -1.995 0.000) 2.368 2.557 ( -1.134 -9.568 0.000) 9.635 2.590 ( 1.167 -12.554 0.000) 12.608 2.773 ( -3.922 -4.852 0.000) 6.238 2.907 ( -0.188 0.878 0.000) 0.897 3.024 ( -7.434 -5.319 0.000) 9.141 3.061 ( -8.746 -11.595 0.000) 14.524 3.247 ( 4.134 4.677 0.000) 6.242 3.355 ( -5.153 11.431 0.000) 12.539 3.475 ( -1.802 -6.195 0.000) 6.452 3.489 ( 8.586 1.242 0.000) 8.676 3.748 ( 7.870 5.524 0.000) 9.616 3.787 ( -18.330 6.423 0.000) 19.423 3.862 ( -2.937 1.180 0.000) 3.165 4.124 ( -0.028 -3.133 0.000) 3.134 4.178 ( 1.287 -12.675 0.000) 12.740 4.273 ( 7.598 8.727 0.000) 11.571 4.282 ( 2.101 2.058 0.000) 2.940 4.413 ( -4.552 -4.199 0.000) 6.193 4.625 ( -4.964 2.153 0.000) 5.411 4.759 ( 9.064 -4.078 0.000) 9.939 4.896 ( -8.470 2.972 0.000) 8.976 5.081 ( 3.173 3.988 0.000) 5.097 5.166 ( 6.307 2.988 0.000) 6.979 5.303 ( 0.515 -5.659 0.000) 5.682 5.422 ( -6.586 -5.133 0.000) 8.350 6.022 ( 8.058 4.333 0.000) 9.149 6.225 ( -3.145 0.649 0.000) 3.211 6.705 ( -0.308 -3.653 0.000) 3.666 6.957 ( -10.339 -6.313 0.000) 12.114 7.494 ( -0.233 -2.952 0.000) 2.962 7.620 ( -3.032 -3.567 0.000) 4.682 7.698 ( 0.372 3.466 0.000) 3.486 7.798 ( -1.361 0.092 0.000) 1.364 7.877 ( -4.813 -4.182 0.000) 6.376 8.007 ( -0.860 -2.011 0.000) 2.187 8.018 ( 0.455 -0.533 0.000) 0.701 8.103 ( -1.178 -1.172 0.000) 1.662 8.308 ( 3.972 2.784 0.000) 4.850 8.431 ( 3.198 4.640 0.000) 5.636 8.434 ( -1.777 0.543 0.000) 1.858 8.499 ( -0.344 1.363 0.000) 1.406 8.509 ( 0.400 0.944 0.000) 1.025 8.573 ( 1.538 4.469 0.000) 4.726 8.897 ( 2.505 -1.148 0.000) 2.756 8.961 ( -0.859 -1.384 0.000) 1.629 9.345 ( 6.505 5.011 0.000) 8.211 9.452 ( 1.855 -0.709 0.000) 1.986 9.677 ( 1.509 3.383 0.000) 3.704 9.722 ( -5.780 11.489 0.000) 12.861 9.814 ( 15.252 10.198 0.000) 18.348 9.998 ( -3.342 4.472 0.000) 5.583 10.392 ( 8.991 0.859 0.000) 9.032 10.519 ( 12.462 5.763 0.000) 13.730 10.635 ( 26.215 3.669 0.000) 26.471 11.230 ( -6.250 1.220 0.000) 6.368 11.321 ( -3.186 -2.716 0.000) 4.187 11.405 ( 1.218 3.182 0.000) 3.407 11.408 ( -7.951 -3.306 0.000) 8.611 11.458 ( -4.547 -2.548 0.000) 5.212 11.887 ( -19.249 -14.033 0.000) 23.822 12.000 ( -17.255 -0.657 0.000) 17.267 12.662 ( -1.463 5.450 0.000) 5.643 12.697 ( -6.395 -0.032 0.000) 6.396 12.820 ( 4.866 -27.525 0.000) 27.952 13.096 ( 4.784 -2.459 0.000) 5.378 13.361 ( -3.338 -2.832 0.000) 4.378 13.433 ( -4.032 -20.286 0.000) 20.683 14.355 ( 7.484 20.150 0.000) 21.495 14.827 ( 6.324 23.699 0.000) 24.528 14.940 ( 0.872 1.018 0.000) 1.341 15.043 ( 7.273 7.135 0.000) 10.188 16.377 ( 2.296 -0.698 0.000) 2.400 16.533 ( -4.695 -2.618 0.000) 5.375 17.188 ( 0.936 -2.218 0.000) 2.408 17.255 ( -4.317 -3.798 0.000) 5.750 17.583 ( 3.586 3.528 0.000) 5.030 17.592 ( -1.601 3.486 0.000) 3.836 17.773 ( 6.475 1.667 0.000) 6.686 18.160 ( -16.448 2.906 0.000) 16.703 18.403 ( 4.578 -9.666 0.000) 10.695 18.675 ( -5.031 -5.999 0.000) 7.829 19.637 ( 14.342 -5.114 0.000) 15.227 20.235 ( -15.051 -8.428 0.000) 17.250 20.318 ( 7.975 1.714 0.000) 8.157 20.372 ( -0.964 -3.231 0.000) 3.371 20.836 ( 0.697 4.531 0.000) 4.584 20.884 ( -5.211 3.643 0.000) 6.358 22.803 ( 4.381 2.686 0.000) 5.139 22.908 ( -0.646 0.907 0.000) 1.114 ======================= Grid point 10 (7/55) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -11.303 -4.178 0.000) 12.050 1.334 ( 19.817 -1.709 0.000) 19.890 1.601 ( -25.797 6.609 0.000) 26.630 1.723 ( 15.090 8.034 0.000) 17.095 2.214 ( -3.783 2.920 0.000) 4.778 2.341 ( 0.609 7.515 0.000) 7.539 2.542 ( 0.441 -2.874 0.000) 2.907 2.572 ( -0.744 -1.858 0.000) 2.002 2.685 ( 9.960 -8.558 0.000) 13.132 2.728 ( 1.013 -6.150 0.000) 6.233 2.875 ( -4.401 -3.415 0.000) 5.571 2.892 ( -5.886 -9.379 0.000) 11.073 3.068 ( 16.358 -3.665 0.000) 16.763 3.275 ( -6.482 4.165 0.000) 7.705 3.298 ( -16.390 6.817 0.000) 17.751 3.353 ( 7.502 6.584 0.000) 9.981 3.488 ( -4.494 -2.540 0.000) 5.162 3.647 ( 6.545 -0.924 0.000) 6.609 3.814 ( -3.624 5.844 0.000) 6.876 3.850 ( 2.631 5.384 0.000) 5.993 4.116 ( -1.163 -3.045 0.000) 3.260 4.189 ( -1.191 -8.063 0.000) 8.151 4.327 ( -2.377 0.456 0.000) 2.420 4.328 ( 2.574 -1.115 0.000) 2.805 4.462 ( 9.047 4.072 0.000) 9.921 4.542 ( -2.745 3.780 0.000) 4.672 4.719 ( -9.315 -4.485 0.000) 10.338 4.923 ( 7.551 -1.492 0.000) 7.697 5.136 ( 2.388 0.617 0.000) 2.467 5.241 ( -6.526 -0.546 0.000) 6.549 5.289 ( 6.514 -3.621 0.000) 7.453 5.325 ( -3.966 -1.482 0.000) 4.234 6.140 ( -5.702 2.400 0.000) 6.186 6.156 ( 5.466 2.563 0.000) 6.037 6.764 ( 6.489 -4.398 0.000) 7.839 6.784 ( -6.764 -4.127 0.000) 7.923 7.523 ( 2.802 -2.547 0.000) 3.787 7.533 ( -4.348 -4.496 0.000) 6.254 7.720 ( 1.936 2.959 0.000) 3.536 7.788 ( 0.015 0.900 0.000) 0.900 7.853 ( 1.363 -2.876 0.000) 3.183 7.952 ( -2.457 -0.905 0.000) 2.618 8.053 ( 1.636 -2.465 0.000) 2.959 8.087 ( -0.707 -0.579 0.000) 0.914 8.392 ( -2.513 1.520 0.000) 2.937 8.394 ( 4.637 2.605 0.000) 5.319 8.464 ( 0.475 1.811 0.000) 1.872 8.491 ( -0.552 0.601 0.000) 0.816 8.520 ( 0.424 4.013 0.000) 4.035 8.559 ( -2.639 5.566 0.000) 6.160 8.942 ( 1.780 -1.774 0.000) 2.513 8.948 ( -0.806 -1.749 0.000) 1.925 9.426 ( 1.395 0.325 0.000) 1.432 9.474 ( -1.243 1.735 0.000) 2.134 9.630 ( -2.186 7.355 0.000) 7.673 9.746 ( 5.997 8.700 0.000) 10.567 9.861 ( -9.779 7.392 0.000) 12.258 10.028 ( 6.242 15.125 0.000) 16.362 10.522 ( -0.562 -4.282 0.000) 4.319 10.645 ( -3.424 1.838 0.000) 3.886 11.027 ( -15.234 1.327 0.000) 15.292 11.126 ( 21.464 7.212 0.000) 22.643 11.262 ( -3.022 -2.019 0.000) 3.635 11.279 ( 1.103 -0.948 0.000) 1.454 11.412 ( -0.640 -0.584 0.000) 0.866 11.437 ( 1.789 1.232 0.000) 2.172 11.639 ( -4.132 -13.971 0.000) 14.569 11.764 ( -1.827 -9.731 0.000) 9.901 12.609 ( -1.769 5.382 0.000) 5.665 12.650 ( 1.380 5.047 0.000) 5.232 13.001 ( 11.572 -26.036 0.000) 28.492 13.143 ( -1.400 -13.959 0.000) 14.029 13.282 ( -5.252 -1.928 0.000) 5.595 13.394 ( 0.265 -16.304 0.000) 16.306 14.457 ( 3.274 22.494 0.000) 22.730 14.754 ( -9.363 21.167 0.000) 23.146 15.014 ( 2.316 5.017 0.000) 5.525 15.142 ( 2.317 8.519 0.000) 8.828 16.440 ( 4.118 -2.078 0.000) 4.613 16.442 ( -4.317 -2.078 0.000) 4.791 17.190 ( -2.267 -3.534 0.000) 4.199 17.228 ( 3.107 -3.715 0.000) 4.843 17.557 ( -1.962 4.289 0.000) 4.716 17.639 ( 2.140 5.790 0.000) 6.173 17.890 ( -11.178 1.147 0.000) 11.237 17.919 ( 8.593 2.391 0.000) 8.919 18.519 ( 6.931 -9.132 0.000) 11.464 18.586 ( -3.536 -8.028 0.000) 8.772 19.906 ( 13.484 -7.081 0.000) 15.230 19.924 ( -16.862 -8.300 0.000) 18.794 20.345 ( -2.359 -0.617 0.000) 2.439 20.456 ( 5.152 -2.818 0.000) 5.872 20.798 ( -2.679 6.375 0.000) 6.915 20.851 ( 1.641 4.930 0.000) 5.196 22.875 ( 2.761 1.716 0.000) 3.251 22.876 ( -2.751 1.719 0.000) 3.244 ======================= Grid point 12 (8/55) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -14.309 4.141 0.000) 14.897 1.109 ( -24.354 9.225 0.000) 26.043 1.684 ( 15.157 -3.022 0.000) 15.455 1.911 ( -25.973 17.920 0.000) 31.555 2.120 ( 20.351 4.334 0.000) 20.807 2.206 ( -10.115 1.917 0.000) 10.295 2.526 ( 0.254 -11.569 0.000) 11.571 2.558 ( 2.592 -3.819 0.000) 4.616 2.687 ( -4.793 -9.892 0.000) 10.992 2.815 ( 1.852 -5.159 0.000) 5.481 2.922 ( 9.919 -2.908 0.000) 10.337 2.958 ( 8.601 -7.151 0.000) 11.186 3.022 ( -6.822 2.592 0.000) 7.298 3.225 ( -2.120 5.347 0.000) 5.752 3.353 ( 9.329 -2.702 0.000) 9.713 3.420 ( -3.546 1.729 0.000) 3.945 3.628 ( 18.083 5.765 0.000) 18.980 3.684 ( -2.707 -2.585 0.000) 3.743 3.715 ( -6.502 6.040 0.000) 8.875 3.884 ( 1.477 1.117 0.000) 1.851 4.083 ( -0.640 2.298 0.000) 2.385 4.148 ( -2.206 -3.496 0.000) 4.134 4.289 ( -1.930 1.755 0.000) 2.609 4.373 ( 1.441 -3.925 0.000) 4.181 4.524 ( -2.732 -7.244 0.000) 7.742 4.564 ( -2.630 2.678 0.000) 3.753 4.620 ( 6.762 1.595 0.000) 6.947 5.032 ( 2.393 10.349 0.000) 10.622 5.105 ( -6.888 1.929 0.000) 7.153 5.181 ( 3.489 -12.431 0.000) 12.911 5.220 ( -7.016 3.202 0.000) 7.713 5.422 ( 6.934 -5.216 0.000) 8.677 6.009 ( -7.501 4.484 0.000) 8.740 6.233 ( 2.604 0.641 0.000) 2.682 6.714 ( -0.354 -3.590 0.000) 3.607 6.942 ( 11.030 -6.174 0.000) 12.640 7.492 ( 0.409 -3.654 0.000) 3.677 7.584 ( 3.057 -1.168 0.000) 3.273 7.765 ( -2.865 1.143 0.000) 3.084 7.773 ( 3.406 1.335 0.000) 3.659 7.899 ( 3.003 -1.168 0.000) 3.222 7.953 ( 2.838 -6.275 0.000) 6.887 8.072 ( -0.902 -0.569 0.000) 1.067 8.084 ( 1.792 -0.968 0.000) 2.036 8.333 ( -3.672 1.394 0.000) 3.928 8.450 ( -4.697 4.312 0.000) 6.376 8.462 ( -0.154 -0.923 0.000) 0.935 8.479 ( 3.517 3.442 0.000) 4.921 8.510 ( -0.924 1.328 0.000) 1.618 8.512 ( -1.282 5.287 0.000) 5.440 8.919 ( -2.350 -1.499 0.000) 2.787 8.965 ( 0.812 -1.329 0.000) 1.557 9.382 ( -7.124 5.489 0.000) 8.993 9.428 ( -0.278 -0.453 0.000) 0.532 9.632 ( -6.193 8.765 0.000) 10.732 9.666 ( -2.350 4.037 0.000) 4.671 9.865 ( 5.073 11.695 0.000) 12.747 10.062 ( -4.373 7.178 0.000) 8.405 10.330 ( -12.836 1.750 0.000) 12.955 10.441 ( -12.759 2.494 0.000) 13.000 10.663 ( -20.154 4.074 0.000) 20.562 11.272 ( 2.068 -1.358 0.000) 2.474 11.342 ( 1.312 3.256 0.000) 3.510 11.391 ( 7.359 -2.961 0.000) 7.932 11.433 ( 1.516 0.330 0.000) 1.551 11.490 ( 3.989 -2.791 0.000) 4.868 11.797 ( 18.606 -3.580 0.000) 18.948 11.937 ( 16.470 -14.434 0.000) 21.899 12.620 ( 2.200 6.391 0.000) 6.759 12.729 ( 5.960 0.587 0.000) 5.989 13.053 ( -6.748 -26.547 0.000) 27.392 13.147 ( -6.343 -2.736 0.000) 6.908 13.256 ( 12.964 -15.852 0.000) 20.478 13.418 ( 1.550 -11.213 0.000) 11.320 14.499 ( 1.638 26.756 0.000) 26.806 14.508 ( -15.703 15.767 0.000) 22.252 14.996 ( -3.815 7.055 0.000) 8.020 15.119 ( -4.838 6.342 0.000) 7.976 16.377 ( -2.303 -0.691 0.000) 2.405 16.529 ( 4.691 -2.530 0.000) 5.330 17.171 ( 0.226 -2.045 0.000) 2.058 17.297 ( 3.629 -5.449 0.000) 6.547 17.520 ( -1.741 5.035 0.000) 5.328 17.664 ( 0.446 5.757 0.000) 5.774 17.719 ( -6.658 -0.749 0.000) 6.700 18.103 ( 10.077 1.720 0.000) 10.223 18.557 ( 0.589 -9.852 0.000) 9.870 18.656 ( 6.701 -6.112 0.000) 9.070 19.593 ( -16.495 -4.022 0.000) 16.978 20.165 ( 13.158 -5.916 0.000) 14.427 20.274 ( -4.667 2.683 0.000) 5.383 20.499 ( -0.070 -8.233 0.000) 8.234 20.792 ( 1.176 7.088 0.000) 7.185 20.907 ( 3.676 3.005 0.000) 4.748 22.804 ( -4.406 2.680 0.000) 5.157 22.908 ( 0.669 0.910 0.000) 1.129 ======================= Grid point 16 (9/55) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 11.151 1.083 0.000) 11.204 1.208 ( -3.365 8.180 0.000) 8.845 1.656 ( 5.476 -1.279 0.000) 5.623 2.182 ( -16.396 2.045 0.000) 16.523 2.239 ( 6.914 -17.495 0.000) 18.811 2.253 ( 0.848 5.706 0.000) 5.768 2.357 ( 19.287 16.832 0.000) 25.599 2.522 ( 2.349 -0.404 0.000) 2.384 2.554 ( -4.190 6.957 0.000) 8.121 2.697 ( -6.279 -2.667 0.000) 6.822 2.850 ( -2.228 -8.795 0.000) 9.072 2.851 ( -5.450 -8.138 0.000) 9.794 2.992 ( -4.161 7.027 0.000) 8.166 3.331 ( 5.042 4.178 0.000) 6.547 3.336 ( 1.255 -7.837 0.000) 7.937 3.494 ( 5.708 -0.146 0.000) 5.710 3.540 ( -7.870 4.267 0.000) 8.952 3.783 ( 3.717 -15.940 0.000) 16.367 3.835 ( -10.011 1.799 0.000) 10.172 3.893 ( 9.628 7.361 0.000) 12.119 4.046 ( -1.182 3.654 0.000) 3.841 4.054 ( -5.488 -3.889 0.000) 6.726 4.299 ( -0.092 0.113 0.000) 0.146 4.333 ( -0.601 -2.502 0.000) 2.573 4.440 ( 2.198 8.063 0.000) 8.357 4.627 ( -0.981 -2.180 0.000) 2.391 4.674 ( 5.664 -4.136 0.000) 7.014 4.904 ( -14.339 -4.113 0.000) 14.918 5.131 ( 1.656 2.677 0.000) 3.147 5.222 ( 7.298 -0.606 0.000) 7.323 5.263 ( 0.955 4.642 0.000) 4.740 5.307 ( -5.915 -6.174 0.000) 8.550 6.116 ( 5.696 4.853 0.000) 7.483 6.234 ( -0.783 -0.165 0.000) 0.800 6.660 ( -1.028 -0.248 0.000) 1.057 6.812 ( -6.632 -7.641 0.000) 10.117 7.443 ( -0.772 -1.607 0.000) 1.783 7.536 ( -4.130 -4.361 0.000) 6.007 7.755 ( -1.512 0.982 0.000) 1.803 7.775 ( -0.772 -1.733 0.000) 1.897 7.861 ( -1.618 3.020 0.000) 3.426 7.928 ( 3.072 -3.954 0.000) 5.007 8.039 ( -2.782 1.131 0.000) 3.003 8.068 ( -0.605 -2.465 0.000) 2.539 8.378 ( 3.128 3.381 0.000) 4.606 8.447 ( -0.723 0.778 0.000) 1.062 8.488 ( 0.518 1.103 0.000) 1.219 8.505 ( 0.185 -0.758 0.000) 0.780 8.571 ( 3.785 5.137 0.000) 6.380 8.640 ( 5.055 1.710 0.000) 5.336 8.888 ( -0.985 0.362 0.000) 1.050 8.937 ( -1.454 -1.340 0.000) 1.977 9.442 ( 1.670 -0.061 0.000) 1.671 9.451 ( 1.107 4.176 0.000) 4.320 9.733 ( 7.030 3.944 0.000) 8.061 9.963 ( -3.198 3.222 0.000) 4.540 9.967 ( 18.678 5.020 0.000) 19.341 10.083 ( -0.455 10.876 0.000) 10.886 10.514 ( 4.734 11.501 0.000) 12.437 10.592 ( 16.370 1.115 0.000) 16.407 10.826 ( 15.731 15.096 0.000) 21.803 11.246 ( -1.383 -1.132 0.000) 1.787 11.269 ( -10.780 -1.030 0.000) 10.830 11.320 ( -4.639 -5.479 0.000) 7.179 11.393 ( -6.960 -3.471 0.000) 7.777 11.434 ( 1.531 -0.588 0.000) 1.640 11.624 ( -14.715 -10.551 0.000) 18.107 11.761 ( -5.434 -22.247 0.000) 22.901 12.573 ( -14.502 1.473 0.000) 14.577 12.704 ( 1.262 -0.827 0.000) 1.509 12.721 ( -1.271 0.980 0.000) 1.605 12.937 ( -11.850 -17.835 0.000) 21.413 13.188 ( 2.283 0.660 0.000) 2.376 13.304 ( -3.128 -2.728 0.000) 4.150 14.737 ( 8.178 17.037 0.000) 18.898 14.892 ( 12.355 -1.296 0.000) 12.423 15.181 ( 9.957 6.010 0.000) 11.630 15.220 ( 3.464 11.486 0.000) 11.997 16.367 ( 0.057 0.025 0.000) 0.062 16.462 ( -4.039 -4.226 0.000) 5.846 17.140 ( -0.825 -2.019 0.000) 2.181 17.187 ( -4.821 -3.035 0.000) 5.697 17.645 ( 6.857 2.847 0.000) 7.425 17.708 ( -0.587 7.892 0.000) 7.914 17.798 ( 7.954 0.860 0.000) 8.001 18.153 ( 1.417 -6.586 0.000) 6.736 18.272 ( -14.224 -0.317 0.000) 14.228 18.508 ( -8.535 -10.442 0.000) 13.486 19.617 ( 5.426 3.940 0.000) 6.705 19.989 ( -11.366 -12.937 0.000) 17.221 20.364 ( 5.358 2.515 0.000) 5.919 20.410 ( -1.440 3.127 0.000) 3.443 20.875 ( 1.935 0.118 0.000) 1.938 20.913 ( -1.820 -0.422 0.000) 1.868 22.864 ( 3.109 3.143 0.000) 4.421 22.923 ( 0.331 0.308 0.000) 0.452 ======================= Grid point 17 (10/55) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -8.460 0.411 0.000) 8.470 1.179 ( 9.783 -10.325 0.000) 14.224 1.817 ( -16.859 13.214 0.000) 21.420 1.900 ( 16.519 9.616 0.000) 19.114 2.223 ( -2.441 -4.067 0.000) 4.744 2.340 ( -0.506 -10.574 0.000) 10.586 2.483 ( 1.858 1.048 0.000) 2.133 2.548 ( -6.375 -1.313 0.000) 6.509 2.632 ( 4.545 -0.577 0.000) 4.581 2.666 ( 7.290 -4.312 0.000) 8.469 2.735 ( -5.985 1.315 0.000) 6.128 2.834 ( -4.435 -0.710 0.000) 4.492 3.083 ( 17.411 7.144 0.000) 18.820 3.270 ( -15.878 -2.014 0.000) 16.006 3.400 ( -2.873 0.515 0.000) 2.919 3.445 ( 8.146 1.362 0.000) 8.259 3.533 ( -7.806 7.373 0.000) 10.738 3.599 ( 4.313 -0.907 0.000) 4.407 3.917 ( -5.427 -4.648 0.000) 7.146 3.927 ( 5.332 -4.523 0.000) 6.992 4.031 ( -2.220 1.297 0.000) 2.571 4.061 ( 3.602 1.544 0.000) 3.918 4.301 ( 0.670 -1.190 0.000) 1.366 4.306 ( -1.011 -1.500 0.000) 1.809 4.545 ( 5.937 3.328 0.000) 6.806 4.596 ( -3.443 1.340 0.000) 3.695 4.661 ( -7.994 -1.390 0.000) 8.114 4.786 ( 6.274 -9.084 0.000) 11.040 5.189 ( 4.329 -0.674 0.000) 4.381 5.201 ( -4.508 -2.671 0.000) 5.240 5.257 ( -1.322 3.021 0.000) 3.297 5.304 ( 0.793 -0.409 0.000) 0.892 6.196 ( -3.168 2.788 0.000) 4.220 6.205 ( 3.098 2.083 0.000) 3.733 6.691 ( 4.255 -2.693 0.000) 5.036 6.702 ( -4.321 -3.552 0.000) 5.593 7.454 ( -2.944 -2.850 0.000) 4.097 7.464 ( 2.690 -3.191 0.000) 4.174 7.748 ( 0.780 -0.608 0.000) 0.989 7.762 ( -0.387 -2.241 0.000) 2.274 7.869 ( 1.902 4.268 0.000) 4.673 7.942 ( -3.677 -0.142 0.000) 3.679 8.015 ( 2.360 -1.035 0.000) 2.577 8.057 ( -0.691 -2.581 0.000) 2.672 8.426 ( -1.613 1.910 0.000) 2.500 8.439 ( 2.375 1.424 0.000) 2.769 8.489 ( 0.021 0.927 0.000) 0.927 8.501 ( -0.419 0.190 0.000) 0.461 8.632 ( 2.185 6.194 0.000) 6.568 8.659 ( -2.845 4.397 0.000) 5.237 8.902 ( 2.036 -2.177 0.000) 2.981 8.908 ( -1.465 -2.306 0.000) 2.732 9.450 ( -0.615 1.517 0.000) 1.637 9.475 ( 1.075 -0.718 0.000) 1.293 9.845 ( -6.905 10.075 0.000) 12.214 9.881 ( 7.277 5.046 0.000) 8.855 10.048 ( -3.523 11.860 0.000) 12.372 10.229 ( 3.822 1.805 0.000) 4.227 10.592 ( 1.744 13.450 0.000) 13.563 10.721 ( -4.625 5.667 0.000) 7.314 11.047 ( -8.166 0.426 0.000) 8.177 11.210 ( -1.014 -4.588 0.000) 4.698 11.251 ( 1.005 -2.064 0.000) 2.295 11.262 ( 19.648 -2.875 0.000) 19.857 11.299 ( 1.904 -2.298 0.000) 2.984 11.446 ( -5.515 -1.180 0.000) 5.640 11.457 ( -2.745 -1.512 0.000) 3.134 11.535 ( -6.094 -11.288 0.000) 12.827 12.586 ( 11.265 -13.411 0.000) 17.515 12.671 ( -4.924 -11.229 0.000) 12.261 12.713 ( 1.488 2.174 0.000) 2.634 12.764 ( -5.040 -10.012 0.000) 11.209 13.248 ( -3.273 -0.996 0.000) 3.421 13.250 ( 3.176 -1.731 0.000) 3.617 14.848 ( 3.651 15.043 0.000) 15.479 14.962 ( -4.949 3.849 0.000) 6.270 15.248 ( -0.716 13.482 0.000) 13.501 15.308 ( 1.840 7.482 0.000) 7.705 16.391 ( 2.606 -2.546 0.000) 3.643 16.392 ( -2.676 -2.604 0.000) 3.734 17.128 ( -1.110 -2.493 0.000) 2.729 17.144 ( 1.268 -3.918 0.000) 4.119 17.688 ( -1.544 8.274 0.000) 8.417 17.752 ( 3.420 4.988 0.000) 6.048 17.937 ( -13.304 4.442 0.000) 14.026 17.972 ( 9.886 3.246 0.000) 10.405 18.311 ( 8.800 -11.695 0.000) 14.636 18.352 ( -6.863 -14.673 0.000) 16.198 19.768 ( -10.537 -6.059 0.000) 12.155 19.768 ( 9.745 -5.825 0.000) 11.354 20.398 ( -0.821 4.054 0.000) 4.136 20.437 ( 1.255 0.451 0.000) 1.333 20.877 ( -0.987 1.736 0.000) 1.996 20.896 ( 0.859 0.080 0.000) 0.863 22.911 ( 1.551 1.676 0.000) 2.284 22.912 ( -1.547 1.648 0.000) 2.261 ======================= Grid point 27 (11/55) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 2.048 ( -0.000 -0.000 0.000) 0.000 2.048 ( -0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 -0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.498 ( 0.000 0.000 0.000) 0.000 8.498 ( 0.000 0.000 0.000) 0.000 8.709 ( 0.000 0.000 0.000) 0.000 8.709 ( 0.000 0.000 0.000) 0.000 8.874 ( 0.000 0.000 0.000) 0.000 8.874 ( 0.000 0.000 0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 9.932 ( -0.000 0.000 0.000) 0.000 9.932 ( -0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.802 ( 0.000 -0.000 0.000) 0.000 10.802 ( 0.000 -0.000 0.000) 0.000 11.041 ( 0.000 0.000 0.000) 0.000 11.041 ( 0.000 0.000 0.000) 0.000 11.205 ( 0.000 0.000 0.000) 0.000 11.205 ( 0.000 0.000 0.000) 0.000 11.384 ( 0.000 0.000 0.000) 0.000 11.384 ( 0.000 0.000 0.000) 0.000 11.450 ( 0.000 0.000 0.000) 0.000 11.450 ( 0.000 0.000 0.000) 0.000 12.452 ( 0.000 0.000 0.000) 0.000 12.452 ( 0.000 0.000 0.000) 0.000 12.734 ( 0.000 0.000 0.000) 0.000 12.734 ( 0.000 0.000 0.000) 0.000 13.242 ( 0.000 0.000 0.000) 0.000 13.242 ( 0.000 0.000 0.000) 0.000 14.997 ( 0.000 0.000 0.000) 0.000 14.997 ( 0.000 0.000 0.000) 0.000 15.389 ( 0.000 0.000 0.000) 0.000 15.389 ( 0.000 0.000 0.000) 0.000 16.362 ( 0.000 0.000 0.000) 0.000 16.362 ( 0.000 0.000 0.000) 0.000 17.103 ( 0.000 0.000 0.000) 0.000 17.103 ( 0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 18.070 ( 0.000 -0.000 0.000) 0.000 18.070 ( 0.000 0.000 0.000) 0.000 18.106 ( -0.000 -0.000 0.000) 0.000 18.106 ( -0.000 -0.000 0.000) 0.000 19.709 ( 0.000 0.000 0.000) 0.000 19.709 ( 0.000 0.000 0.000) 0.000 20.446 ( 0.000 0.000 0.000) 0.000 20.446 ( 0.000 0.000 0.000) 0.000 20.889 ( 0.000 0.000 0.000) 0.000 20.889 ( 0.000 0.000 0.000) 0.000 22.929 ( 0.000 0.000 0.000) 0.000 22.929 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (12/55) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 0.000 27.587) 27.587 0.541 ( 0.000 -0.000 27.587) 27.587 0.890 ( 0.000 0.000 44.791) 44.791 1.952 ( -0.000 -0.000 2.288) 2.288 1.952 ( 0.000 0.000 2.288) 2.288 2.665 ( -0.000 -0.000 -3.333) 3.333 2.665 ( 0.000 0.000 -3.333) 3.333 2.763 ( 0.000 0.000 4.309) 4.309 2.899 ( -0.000 0.000 0.258) 0.258 3.060 ( 0.000 -0.000 1.192) 1.192 3.094 ( 0.000 0.000 -6.223) 6.223 3.094 ( 0.000 0.000 -6.223) 6.223 3.166 ( 0.000 0.000 1.073) 1.073 3.314 ( 0.000 0.000 3.464) 3.464 3.314 ( 0.000 0.000 3.464) 3.464 3.506 ( 0.000 -0.000 0.375) 0.375 3.720 ( 0.000 0.000 -7.996) 7.996 3.720 ( 0.000 -0.000 -7.996) 7.996 3.747 ( 0.000 0.000 8.138) 8.138 3.992 ( 0.000 -0.000 5.620) 5.620 4.167 ( 0.000 -0.000 4.644) 4.644 4.167 ( 0.000 -0.000 4.644) 4.644 4.222 ( 0.000 0.000 0.519) 0.519 4.222 ( -0.000 0.000 0.519) 0.519 4.441 ( -0.000 -0.000 -19.879) 19.879 4.710 ( -0.000 0.000 -5.370) 5.370 4.722 ( -0.000 0.000 1.164) 1.164 4.722 ( 0.000 0.000 1.164) 1.164 4.921 ( 0.000 -0.000 3.043) 3.043 4.921 ( 0.000 -0.000 3.043) 3.043 5.165 ( 0.000 0.000 14.868) 14.868 5.570 ( 0.000 0.000 -6.814) 6.814 5.718 ( 0.000 0.000 0.452) 0.452 6.228 ( 0.000 0.000 -6.402) 6.402 6.839 ( 0.000 -0.000 -1.055) 1.055 7.360 ( 0.000 0.000 0.057) 0.057 7.605 ( 0.000 0.000 -2.817) 2.817 7.605 ( -0.000 0.000 -2.817) 2.817 7.631 ( 0.000 -0.000 -2.975) 2.975 7.930 ( 0.000 -0.000 -4.317) 4.317 7.930 ( -0.000 0.000 -4.317) 4.317 7.962 ( 0.000 -0.000 -0.400) 0.400 8.156 ( 0.000 0.000 2.661) 2.661 8.231 ( -0.000 0.000 3.467) 3.467 8.231 ( 0.000 0.000 3.467) 3.467 8.252 ( 0.000 0.000 -1.975) 1.975 8.355 ( 0.000 0.000 2.992) 2.992 8.355 ( 0.000 0.000 2.992) 2.992 8.461 ( 0.000 0.000 -2.098) 2.098 8.508 ( -0.000 0.000 -2.014) 2.014 8.584 ( 0.000 -0.000 0.698) 0.698 9.009 ( 0.000 0.000 -3.417) 3.417 9.109 ( 0.000 0.000 1.422) 1.422 9.109 ( 0.000 -0.000 1.422) 1.422 9.726 ( 0.000 0.000 0.206) 0.206 9.726 ( -0.000 0.000 0.206) 0.206 9.833 ( -0.000 0.000 5.578) 5.578 10.020 ( 0.000 0.000 7.322) 7.322 10.026 ( 0.000 0.000 -5.048) 5.048 10.026 ( -0.000 0.000 -5.048) 5.048 10.160 ( 0.000 0.000 1.172) 1.172 10.160 ( 0.000 0.000 1.172) 1.172 11.326 ( 0.000 0.000 -3.411) 3.411 11.522 ( 0.000 0.000 17.400) 17.400 11.655 ( -0.000 0.000 -5.095) 5.095 12.225 ( -0.000 0.000 2.024) 2.024 12.225 ( 0.000 0.000 2.024) 2.024 12.596 ( 0.000 0.000 -1.012) 1.012 12.596 ( 0.000 0.000 -1.012) 1.012 13.116 ( 0.000 0.000 0.196) 0.196 13.277 ( 0.000 0.000 -2.279) 2.279 13.570 ( 0.000 0.000 9.254) 9.254 13.745 ( -0.000 0.000 -1.570) 1.570 13.749 ( -0.000 0.000 -0.892) 0.892 13.749 ( 0.000 0.000 -0.892) 0.892 13.980 ( 0.000 0.000 1.090) 1.090 13.980 ( 0.000 0.000 1.090) 1.090 14.785 ( -0.000 0.000 1.788) 1.788 16.337 ( 0.000 0.000 -8.077) 8.077 16.570 ( 0.000 0.000 -8.605) 8.605 17.269 ( 0.000 0.000 5.386) 5.386 17.471 ( 0.000 0.000 3.511) 3.511 17.483 ( 0.000 0.000 3.237) 3.237 17.483 ( 0.000 0.000 3.237) 3.237 17.722 ( 0.000 0.000 11.030) 11.030 17.722 ( 0.000 0.000 11.030) 11.030 18.699 ( 0.000 0.000 -3.592) 3.592 18.699 ( 0.000 0.000 -3.592) 3.592 18.776 ( 0.000 0.000 -4.358) 4.358 19.105 ( -0.000 0.000 -3.572) 3.572 20.154 ( 0.000 0.000 6.788) 6.788 20.609 ( -0.000 0.000 -8.793) 8.793 20.609 ( 0.000 0.000 -8.793) 8.793 21.357 ( 0.000 0.000 -1.344) 1.344 22.714 ( 0.000 0.000 -3.944) 3.944 22.880 ( 0.000 0.000 -2.251) 2.251 ======================= Grid point 50 (13/55) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 13.278 -1.266 16.155) 20.949 0.678 ( 12.882 4.139 21.717) 25.588 1.316 ( 31.544 -1.203 31.051) 44.279 1.916 ( -4.338 -0.661 2.927) 5.275 2.028 ( 7.045 0.571 1.738) 7.279 2.508 ( -17.463 0.433 -0.124) 17.469 2.637 ( -2.715 -0.450 -3.589) 4.523 2.734 ( -8.153 0.737 -3.005) 8.721 2.826 ( -0.133 -1.161 1.379) 1.808 2.864 ( -3.367 -1.099 1.608) 3.890 3.033 ( -6.286 -3.414 0.931) 7.214 3.131 ( -0.071 4.357 -3.810) 5.788 3.205 ( -3.694 1.638 0.917) 4.144 3.286 ( -3.851 2.792 1.516) 4.992 3.315 ( -6.365 3.019 10.777) 12.876 3.412 ( 3.384 -6.242 4.792) 8.566 3.555 ( 3.282 -2.256 -0.081) 3.983 3.701 ( -3.202 -0.585 -1.089) 3.432 3.765 ( -0.317 -1.180 -1.067) 1.622 3.871 ( 1.587 3.578 -4.632) 6.065 4.100 ( -8.617 4.101 0.849) 9.581 4.204 ( 0.108 3.622 3.666) 5.155 4.221 ( 0.089 -4.361 -0.475) 4.388 4.338 ( 4.884 -3.604 0.433) 6.085 4.486 ( 2.593 1.504 -7.806) 8.362 4.634 ( -0.674 -2.557 1.932) 3.275 4.709 ( -0.576 0.976 1.469) 1.856 4.864 ( 3.561 0.909 -2.021) 4.194 4.919 ( 3.368 -1.618 0.631) 3.789 5.170 ( 1.113 2.438 10.986) 11.308 5.251 ( 8.223 -1.419 -9.988) 13.015 5.533 ( -3.489 0.144 -5.808) 6.777 5.791 ( 6.777 0.047 -0.644) 6.807 6.212 ( -1.595 -0.030 -6.237) 6.438 6.793 ( -3.324 -0.032 -0.428) 3.352 7.241 ( -10.222 0.202 -0.433) 10.233 7.565 ( -3.643 -0.978 -2.635) 4.602 7.606 ( -0.715 1.442 -2.046) 2.603 7.665 ( 2.817 -0.719 -2.036) 3.549 7.856 ( -5.167 0.180 -0.507) 5.195 7.940 ( -1.534 -0.154 -3.943) 4.234 8.027 ( 3.052 0.216 -1.660) 3.481 8.128 ( -4.050 -1.152 1.862) 4.603 8.173 ( -3.375 0.241 0.720) 3.459 8.270 ( 2.742 -0.713 2.453) 3.747 8.283 ( 4.214 0.326 2.624) 4.975 8.399 ( 3.032 1.996 1.021) 3.771 8.442 ( -0.163 -0.048 -2.726) 2.731 8.498 ( -0.680 -0.017 -1.739) 1.867 8.552 ( -1.700 -0.183 -0.533) 1.791 8.606 ( 9.933 -0.448 -11.230) 14.999 8.958 ( -3.434 -0.363 -5.029) 6.101 9.193 ( 7.079 -1.952 2.894) 7.893 9.285 ( 14.654 2.950 0.233) 14.949 9.644 ( -4.757 -0.082 8.207) 9.486 9.752 ( -3.817 -1.931 6.300) 7.615 9.789 ( -2.762 0.968 4.866) 5.679 9.886 ( 11.895 -0.293 -0.316) 11.902 10.121 ( 3.628 2.048 -0.828) 4.247 10.141 ( 10.189 0.917 -3.745) 10.894 10.292 ( 12.984 -0.819 1.331) 13.078 10.792 ( 25.812 -1.214 -22.090) 33.996 11.306 ( -1.838 -0.042 -2.990) 3.510 11.527 ( 0.492 -0.098 16.865) 16.873 11.583 ( -6.758 -0.173 -4.740) 8.257 12.050 ( -12.342 -5.449 18.511) 22.906 12.134 ( -8.715 8.145 2.508) 12.190 12.473 ( -15.061 -1.071 0.655) 15.114 12.565 ( -1.956 1.589 -1.410) 2.887 13.018 ( -15.232 1.981 6.494) 16.677 13.028 ( -3.118 0.530 -0.752) 3.251 13.315 ( -0.903 -4.154 4.408) 6.124 13.612 ( -7.204 -17.949 -2.283) 19.475 13.712 ( -3.885 3.534 0.928) 5.333 13.946 ( 14.442 -5.426 -0.079) 15.427 14.109 ( 9.475 23.619 0.605) 25.456 14.693 ( 21.076 -5.717 -16.367) 27.291 14.842 ( 5.402 0.259 0.734) 5.458 16.283 ( -1.099 0.042 -6.643) 6.734 16.536 ( -3.288 0.169 -9.028) 9.609 17.266 ( -0.224 0.090 5.735) 5.740 17.431 ( -2.699 -2.374 3.580) 5.073 17.518 ( 2.129 2.696 4.113) 5.359 17.709 ( -1.230 -1.136 10.560) 10.692 17.733 ( 2.590 1.308 8.366) 8.855 18.212 ( 12.079 4.237 -14.246) 19.152 18.549 ( -6.268 -14.075 -4.494) 16.050 18.756 ( -2.342 0.111 -3.975) 4.615 19.119 ( 41.506 20.105 -45.126) 64.524 19.351 ( 20.479 -11.082 -8.661) 24.843 20.180 ( 2.040 -0.309 2.693) 3.392 20.530 ( -7.635 0.816 -8.168) 11.211 20.598 ( -0.221 -0.672 -7.440) 7.474 21.244 ( -9.887 0.054 3.982) 10.659 22.712 ( 1.218 0.018 -1.129) 1.660 22.878 ( -0.060 0.001 -2.367) 2.368 ======================= Grid point 51 (14/55) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 21.078 1.776 6.742) 22.202 0.999 ( 20.474 3.450 10.085) 23.083 1.732 ( -10.522 -2.279 4.386) 11.625 1.911 ( 16.241 -0.265 14.468) 21.753 2.051 ( -11.815 -0.446 -0.024) 11.824 2.247 ( 4.493 1.215 4.294) 6.333 2.548 ( -5.382 -2.603 -3.256) 6.808 2.592 ( -3.764 1.788 -2.605) 4.914 2.859 ( 1.795 -5.302 2.245) 6.031 2.896 ( 4.463 -1.388 -0.647) 4.718 2.961 ( -2.194 -0.354 5.364) 5.806 3.048 ( -6.544 4.619 -0.469) 8.024 3.093 ( -5.144 1.865 1.270) 5.617 3.178 ( -4.066 5.601 2.342) 7.307 3.272 ( -1.902 -6.124 -1.465) 6.578 3.467 ( 4.414 0.750 2.751) 5.255 3.566 ( -7.211 0.022 -0.582) 7.234 3.655 ( -4.070 -2.320 -1.199) 4.836 3.739 ( 1.359 1.790 2.554) 3.401 3.884 ( -8.480 -1.077 0.186) 8.550 4.023 ( 8.428 6.760 -4.550) 11.723 4.215 ( -0.861 -4.287 -4.324) 6.150 4.233 ( 3.057 5.529 2.258) 6.710 4.376 ( -0.262 -6.792 1.897) 7.057 4.487 ( -0.456 0.897 3.555) 3.695 4.604 ( -3.762 -3.500 2.178) 5.581 4.772 ( 4.694 6.410 1.795) 8.145 4.863 ( -0.624 -1.563 -0.941) 1.928 5.058 ( 7.612 -3.174 -1.780) 8.437 5.210 ( 3.718 0.169 4.294) 5.683 5.282 ( -2.315 1.123 -3.889) 4.663 5.446 ( -5.388 0.414 -3.296) 6.330 5.942 ( 7.900 0.313 -2.609) 8.326 6.165 ( -3.347 -0.200 -5.599) 6.527 6.754 ( 0.227 -0.304 -0.186) 0.422 7.016 ( -11.770 0.692 -0.256) 11.793 7.521 ( -0.213 -1.327 -1.747) 2.204 7.593 ( -0.855 2.578 -1.439) 3.074 7.697 ( 0.204 -1.775 -2.206) 2.838 7.761 ( -4.853 0.767 -0.430) 4.932 7.888 ( -1.318 -0.825 -4.713) 4.963 8.013 ( -5.109 1.445 0.863) 5.379 8.083 ( 1.715 -1.129 1.152) 2.354 8.140 ( -1.205 -0.572 2.680) 2.993 8.326 ( 2.814 -1.414 1.036) 3.316 8.378 ( 4.930 -1.027 0.768) 5.094 8.422 ( -1.425 0.262 0.432) 1.512 8.456 ( 1.964 0.877 -0.832) 2.306 8.489 ( -0.290 -0.184 -0.926) 0.988 8.509 ( -2.069 2.699 0.217) 3.408 8.744 ( 5.129 -0.193 -12.477) 13.492 8.894 ( -3.231 -0.970 -7.750) 8.452 9.356 ( 9.253 -0.970 3.659) 9.997 9.555 ( 10.125 2.085 0.685) 10.360 9.606 ( -0.093 1.122 9.097) 9.166 9.673 ( -4.712 -3.450 3.608) 6.864 9.749 ( 0.025 3.200 5.114) 6.033 9.950 ( -3.391 -2.254 0.963) 4.184 10.372 ( 16.346 -1.276 -2.879) 16.646 10.407 ( 16.947 5.191 -0.891) 17.747 10.625 ( 19.979 -0.145 0.694) 19.992 11.059 ( 4.241 -2.426 -11.204) 12.223 11.264 ( -2.332 -0.020 -2.604) 3.496 11.413 ( -10.166 -0.452 -3.816) 10.868 11.550 ( 2.063 -0.147 15.970) 16.103 11.825 ( -11.021 -3.741 19.875) 23.032 11.936 ( -9.935 7.919 3.553) 13.192 12.088 ( -19.981 -1.748 1.376) 20.104 12.533 ( -0.905 2.396 -1.720) 3.086 12.733 ( -12.662 -0.816 2.024) 12.849 13.115 ( 7.790 -0.947 -3.028) 8.411 13.317 ( -0.107 -2.016 2.024) 2.859 13.510 ( -2.897 -17.191 -0.997) 17.462 13.615 ( -5.590 9.128 2.662) 11.030 14.196 ( 10.106 -9.764 0.309) 14.055 14.270 ( 6.090 20.315 0.732) 21.221 14.913 ( 6.073 -2.499 -5.108) 8.320 14.952 ( 4.353 -1.123 -2.540) 5.164 16.297 ( 2.184 0.147 -8.718) 8.989 16.454 ( -4.830 0.130 -9.678) 10.817 17.270 ( 0.885 0.595 5.964) 6.058 17.370 ( -3.492 -2.123 4.370) 5.984 17.565 ( 2.727 2.737 5.626) 6.825 17.674 ( -2.330 -1.779 9.210) 9.665 17.804 ( 4.768 1.403 6.282) 8.010 18.107 ( -10.779 1.974 0.383) 10.965 18.543 ( 2.501 -7.746 -3.328) 8.794 18.691 ( -4.120 0.833 -3.585) 5.524 19.631 ( 17.609 14.387 -11.816) 25.626 19.804 ( 17.146 -9.104 -33.058) 38.337 20.195 ( -1.145 -4.574 -11.881) 12.783 20.343 ( -10.571 3.652 -8.683) 14.159 20.646 ( 5.812 -0.893 -1.303) 6.022 21.029 ( -11.588 0.335 6.152) 13.124 22.768 ( 3.813 0.038 -1.426) 4.071 22.871 ( -0.870 -0.009 -2.491) 2.639 ======================= Grid point 52 (15/55) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -6.667 -7.514 7.563) 12.574 1.298 ( 6.667 7.514 7.563) 12.574 1.593 ( -13.756 -4.497 -0.088) 14.473 1.593 ( 13.756 4.497 -0.088) 14.473 2.277 ( -7.126 -3.308 6.751) 10.358 2.277 ( 7.126 3.308 6.751) 10.358 2.526 ( -2.695 -1.296 -4.223) 5.174 2.526 ( 2.695 1.296 -4.223) 5.174 2.913 ( 1.556 -6.153 4.228) 7.626 2.913 ( -1.556 6.153 4.228) 7.626 2.937 ( -1.583 -5.442 0.765) 5.719 2.937 ( 1.583 5.442 0.765) 5.719 3.153 ( 4.181 -7.328 -3.572) 9.162 3.153 ( -4.181 7.328 -3.572) 9.162 3.286 ( -3.758 -2.100 7.393) 8.555 3.286 ( 3.758 2.100 7.393) 8.555 3.577 ( -5.009 -6.730 0.477) 8.403 3.577 ( 5.009 6.730 0.477) 8.403 3.784 ( -1.622 -3.269 -0.879) 3.754 3.784 ( 1.622 3.269 -0.879) 3.754 4.163 ( -3.774 -6.891 -3.989) 8.811 4.163 ( 3.774 6.891 -3.989) 8.811 4.318 ( -4.724 -5.930 0.808) 7.625 4.318 ( 4.724 5.930 0.808) 7.625 4.523 ( -2.604 -2.898 5.010) 6.347 4.523 ( 2.604 2.898 5.010) 6.347 4.836 ( -2.224 -6.307 0.144) 6.689 4.836 ( 2.224 6.307 0.144) 6.689 5.189 ( 4.190 -3.556 -2.130) 5.894 5.189 ( -4.190 3.556 -2.130) 5.894 5.328 ( -6.127 0.630 -0.219) 6.163 5.328 ( 6.127 -0.630 -0.219) 6.163 6.077 ( -5.635 -0.535 -4.339) 7.133 6.077 ( 5.635 0.535 -4.339) 7.133 6.825 ( -7.166 0.711 -0.047) 7.202 6.825 ( 7.166 -0.711 -0.047) 7.202 7.556 ( 2.286 -2.047 -1.065) 3.248 7.556 ( -2.286 2.047 -1.065) 3.248 7.695 ( 0.033 -4.101 -2.993) 5.077 7.695 ( -0.033 4.101 -2.993) 5.077 7.922 ( -1.217 -1.916 -0.790) 2.404 7.922 ( 1.217 1.916 -0.790) 2.404 8.115 ( -0.650 -2.175 2.254) 3.199 8.115 ( 0.650 2.175 2.254) 3.199 8.379 ( -0.962 -1.200 0.787) 1.728 8.379 ( 0.962 1.200 0.787) 1.728 8.457 ( 2.159 -1.960 0.132) 2.919 8.457 ( -2.159 1.960 0.132) 2.919 8.485 ( -0.564 -0.305 -0.488) 0.806 8.485 ( 0.564 0.305 -0.488) 0.806 8.828 ( -3.284 -1.506 -10.800) 11.388 8.828 ( 3.284 1.506 -10.800) 11.388 9.531 ( -7.974 -1.439 4.623) 9.329 9.531 ( 7.974 1.439 4.623) 9.329 9.626 ( 0.133 -1.707 4.372) 4.695 9.626 ( -0.133 1.707 4.372) 4.695 9.844 ( -6.473 -5.326 2.640) 8.788 9.844 ( 6.473 5.326 2.640) 8.788 10.598 ( 1.262 -3.561 -1.190) 3.961 10.598 ( -1.262 3.561 -1.190) 3.961 10.977 ( -12.696 -2.542 -3.145) 13.324 10.977 ( 12.696 2.542 -3.145) 13.324 11.248 ( -3.308 -0.558 -3.258) 4.677 11.248 ( 3.308 0.558 -3.258) 4.677 11.634 ( -7.298 -0.880 17.650) 19.119 11.634 ( 7.298 0.880 17.650) 19.119 11.845 ( -2.474 -4.152 1.767) 5.146 11.845 ( 2.474 4.152 1.767) 5.146 12.561 ( -4.504 -2.464 -0.194) 5.137 12.561 ( 4.504 2.464 -0.194) 5.137 13.260 ( -4.687 -0.450 -1.524) 4.949 13.260 ( 4.687 0.450 -1.524) 4.949 13.519 ( 3.075 -16.999 2.117) 17.404 13.519 ( -3.075 16.999 2.117) 17.404 14.315 ( 1.751 -15.876 0.712) 15.988 14.315 ( -1.751 15.876 0.712) 15.988 14.983 ( -0.308 -3.844 -3.094) 4.944 14.983 ( 0.308 3.844 -3.094) 4.944 16.362 ( -4.125 -0.280 -9.711) 10.554 16.362 ( 4.125 0.280 -9.711) 10.554 17.306 ( -2.792 -1.416 5.363) 6.210 17.306 ( 2.792 1.416 5.363) 6.210 17.621 ( -2.667 -3.016 7.424) 8.446 17.621 ( 2.667 3.016 7.424) 8.446 17.923 ( -7.343 -1.152 3.689) 8.298 17.923 ( 7.343 1.152 3.689) 8.298 18.608 ( 3.796 -2.891 -3.054) 5.665 18.608 ( -3.796 2.891 -3.054) 5.665 19.901 ( -5.825 -11.147 -11.206) 16.845 19.901 ( 5.825 11.147 -11.206) 16.845 20.187 ( 3.099 -15.818 -19.630) 25.399 20.187 ( -3.099 15.818 -19.630) 25.399 20.811 ( -6.658 -3.747 4.058) 8.651 20.811 ( 6.658 3.747 4.058) 8.651 22.836 ( -2.821 -0.029 -2.159) 3.552 22.836 ( 2.821 0.029 -2.159) 3.552 ======================= Grid point 57 (16/55) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 12.982 12.346 9.704) 20.374 0.787 ( 12.372 6.836 16.228) 21.521 1.586 ( 22.051 24.330 24.843) 41.175 1.909 ( -3.514 -2.796 3.286) 5.565 2.056 ( 4.595 4.115 1.678) 6.392 2.490 ( -8.784 -5.992 -1.977) 10.815 2.557 ( -5.478 -15.264 -0.481) 16.224 2.602 ( -5.834 -0.686 -2.573) 6.414 2.699 ( -9.471 -6.312 2.089) 11.572 2.862 ( -0.863 4.511 1.928) 4.981 3.017 ( -3.018 -2.644 1.416) 4.255 3.092 ( -0.923 -7.756 -3.407) 8.521 3.168 ( -4.492 -6.439 2.357) 8.197 3.239 ( -2.992 -5.454 6.343) 8.884 3.351 ( 4.673 -0.167 -0.151) 4.679 3.457 ( -0.778 5.466 1.196) 5.649 3.554 ( -2.752 5.466 1.228) 6.242 3.655 ( -0.563 0.713 4.578) 4.667 3.809 ( 2.470 4.856 -3.699) 6.585 3.844 ( 4.328 -4.510 -5.672) 8.441 4.078 ( 0.217 -8.132 -1.657) 8.302 4.184 ( 0.578 -2.379 -3.195) 4.025 4.298 ( 1.505 4.201 4.409) 6.273 4.366 ( -6.275 5.669 5.013) 9.830 4.481 ( 2.212 -0.951 -4.146) 4.794 4.580 ( -3.269 -3.727 1.397) 5.151 4.696 ( 3.177 1.893 1.841) 4.131 4.987 ( 1.142 5.215 0.306) 5.348 5.002 ( 6.290 8.040 -3.839) 10.907 5.116 ( 1.617 -4.044 2.286) 4.919 5.246 ( -1.680 -0.537 0.009) 1.764 5.491 ( -3.797 -4.196 -4.874) 7.468 5.856 ( 6.107 5.894 -1.154) 8.566 6.205 ( -0.814 -0.699 -5.982) 6.077 6.753 ( -3.312 -3.163 -0.145) 4.582 7.144 ( -8.542 -9.122 -0.562) 12.509 7.516 ( -4.104 -3.163 -2.397) 5.708 7.617 ( 1.198 -1.480 -1.875) 2.672 7.682 ( 1.091 3.276 -1.209) 3.659 7.843 ( -2.803 -2.343 -0.042) 3.654 7.917 ( -5.059 -5.238 -4.661) 8.646 7.969 ( 1.092 -0.107 -1.820) 2.125 8.125 ( -4.650 -2.030 1.933) 5.430 8.145 ( -0.024 -1.172 2.637) 2.885 8.261 ( 0.830 2.094 1.084) 2.500 8.354 ( 4.472 4.727 0.737) 6.549 8.437 ( -0.140 0.365 -1.561) 1.609 8.476 ( 5.923 2.780 0.596) 6.570 8.492 ( -0.450 -0.519 -1.228) 1.407 8.547 ( -0.163 -1.217 0.860) 1.499 8.661 ( 3.735 5.072 -12.851) 14.312 8.925 ( -2.964 -2.101 -5.929) 6.954 9.276 ( 5.472 8.646 3.988) 10.982 9.422 ( 14.898 9.416 0.311) 17.627 9.624 ( -1.029 -2.515 11.329) 11.650 9.754 ( -2.219 -1.377 4.680) 5.360 9.868 ( -2.394 12.090 3.672) 12.860 9.902 ( 10.813 0.723 -1.434) 10.931 10.211 ( 8.361 4.711 -1.648) 9.737 10.241 ( 12.756 4.396 -0.932) 13.525 10.314 ( 3.982 10.682 -0.327) 11.405 10.974 ( 10.978 13.443 -18.549) 25.403 11.290 ( -1.619 -1.480 -2.581) 3.387 11.523 ( -5.328 -4.391 -2.152) 7.232 11.534 ( -0.085 -0.254 13.780) 13.782 11.890 ( -10.322 -8.544 15.077) 20.171 12.205 ( 1.680 -8.679 4.289) 9.826 12.274 ( -16.701 -15.332 1.173) 22.702 12.619 ( 1.899 -0.040 -2.904) 3.470 12.916 ( -6.666 -15.101 4.385) 17.080 12.986 ( -6.689 -0.262 0.114) 6.695 13.114 ( -14.381 4.919 11.665) 19.159 13.437 ( -8.633 -2.482 -1.141) 9.055 13.556 ( -5.054 -13.478 2.131) 14.552 14.158 ( 11.375 18.100 -0.809) 21.393 14.477 ( 25.955 0.624 -3.971) 26.264 14.809 ( 4.265 18.100 -12.494) 22.403 14.898 ( 5.935 4.867 0.241) 7.679 16.275 ( -0.298 -0.430 -7.638) 7.656 16.508 ( -2.884 -3.180 -9.254) 10.201 17.259 ( -0.338 -0.671 6.194) 6.240 17.410 ( -4.985 -1.196 5.584) 7.581 17.528 ( 4.695 0.241 2.759) 5.451 17.708 ( -1.017 1.511 8.690) 8.879 17.754 ( 2.978 0.383 9.020) 9.507 18.251 ( 4.736 -6.316 -5.574) 9.664 18.516 ( -18.772 7.048 -3.953) 20.437 18.719 ( -3.085 -3.686 -4.163) 6.359 19.128 ( 21.016 3.591 -25.538) 33.268 19.736 ( 21.079 25.293 -30.137) 44.635 20.172 ( -2.673 -1.386 -3.369) 4.518 20.460 ( -3.690 -4.997 -1.867) 6.486 20.614 ( 0.397 1.173 -9.439) 9.520 21.173 ( -6.597 -6.779 4.605) 10.520 22.731 ( 2.182 2.138 -0.981) 3.209 22.881 ( 0.290 0.292 -2.521) 2.555 ======================= Grid point 58 (17/55) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 19.110 6.415 4.952) 20.757 1.076 ( 16.399 1.864 10.123) 19.362 1.696 ( -10.523 -2.214 1.760) 10.897 1.985 ( -16.906 3.054 -4.595) 17.784 2.128 ( 21.578 12.126 12.503) 27.730 2.297 ( 0.703 3.853 7.269) 8.257 2.497 ( -1.711 -1.438 -2.402) 3.281 2.549 ( -4.345 -4.468 -1.474) 6.404 2.615 ( 3.055 -15.302 1.871) 15.716 2.855 ( 1.261 -1.968 4.689) 5.239 2.925 ( -4.781 -3.008 1.248) 5.785 3.029 ( -6.670 -6.582 0.164) 9.372 3.054 ( -7.484 -9.791 0.816) 12.351 3.197 ( 0.617 5.562 -4.062) 6.915 3.375 ( -2.064 7.472 2.656) 8.194 3.455 ( 1.741 -1.645 -1.346) 2.747 3.538 ( 4.069 -0.901 3.556) 5.478 3.737 ( 2.874 6.730 -1.615) 7.494 3.791 ( -9.588 4.433 0.612) 10.581 3.867 ( -1.504 1.802 -0.711) 2.452 4.075 ( -0.019 -2.950 -3.178) 4.336 4.183 ( -0.999 -11.974 1.416) 12.098 4.254 ( 2.849 7.263 -3.011) 8.363 4.342 ( 1.987 3.078 5.088) 6.270 4.466 ( -1.306 -2.338 6.179) 6.735 4.597 ( -0.630 1.479 -1.852) 2.452 4.779 ( 4.703 -1.468 1.640) 5.193 4.919 ( -3.790 3.134 2.213) 5.393 5.088 ( 1.113 5.303 -3.688) 6.554 5.174 ( 3.357 -3.447 3.882) 6.183 5.247 ( 1.542 -3.387 -4.913) 6.164 5.404 ( -4.773 -4.112 -1.627) 6.507 5.994 ( 7.187 4.466 -2.740) 8.894 6.175 ( -2.446 1.082 -4.997) 5.668 6.708 ( -0.285 -3.389 0.171) 3.406 6.955 ( -10.043 -6.306 -0.219) 11.861 7.469 ( -0.204 -3.192 -2.490) 4.053 7.612 ( -2.843 -3.474 -0.885) 4.576 7.688 ( -0.427 3.643 -0.942) 3.787 7.777 ( -4.252 -0.713 -3.205) 5.372 7.830 ( 0.175 -3.101 -2.666) 4.093 8.018 ( -1.567 -2.425 -0.989) 3.052 8.031 ( -1.005 -1.910 1.674) 2.732 8.138 ( -0.510 -0.366 3.289) 3.348 8.304 ( 3.430 1.613 -0.257) 3.799 8.408 ( 0.535 1.283 -1.827) 2.296 8.449 ( 1.653 2.749 1.405) 3.502 8.485 ( -0.282 -0.155 -1.095) 1.141 8.515 ( -0.333 3.225 1.035) 3.403 8.578 ( 1.345 4.237 0.188) 4.449 8.742 ( 4.583 0.346 -11.711) 12.581 8.866 ( -2.833 -1.307 -8.032) 8.617 9.418 ( 8.176 6.607 5.578) 11.900 9.598 ( 1.902 -0.494 11.073) 11.246 9.673 ( 0.154 9.194 -2.102) 9.432 9.720 ( 0.548 3.111 4.653) 5.624 9.880 ( 6.344 10.975 3.493) 13.149 10.006 ( -0.322 5.685 1.605) 5.916 10.359 ( 9.089 1.850 -2.780) 9.683 10.503 ( 13.326 5.300 -1.430) 14.412 10.645 ( 24.624 2.481 0.709) 24.759 11.097 ( 0.935 5.121 -9.171) 10.545 11.253 ( -1.890 -0.954 -2.491) 3.269 11.375 ( -9.109 -3.234 -3.607) 10.317 11.549 ( 1.434 -0.245 13.995) 14.070 11.708 ( -8.295 -8.031 13.761) 17.963 11.891 ( -18.910 -12.541 1.196) 22.722 12.045 ( -16.719 -3.161 4.509) 17.603 12.625 ( -0.093 4.423 -2.096) 4.896 12.723 ( -9.087 -0.726 0.453) 9.127 12.923 ( 3.379 -20.866 11.332) 23.984 13.096 ( 5.339 -0.632 0.055) 5.377 13.325 ( -4.861 -6.052 -1.973) 8.009 13.492 ( -2.576 -16.215 4.995) 17.161 14.341 ( 7.173 19.172 -1.285) 20.510 14.808 ( 4.563 24.975 -2.094) 25.475 14.862 ( 6.090 -0.538 -7.238) 9.474 15.031 ( 6.434 6.770 -1.205) 9.417 16.285 ( 1.537 -1.241 -9.039) 9.253 16.428 ( -4.896 -2.778 -9.842) 11.338 17.262 ( 0.844 -1.416 6.510) 6.715 17.323 ( -3.818 -2.482 6.517) 7.951 17.612 ( 3.337 2.504 3.542) 5.473 17.682 ( -1.238 2.368 8.548) 8.956 17.831 ( 4.863 1.298 5.801) 7.681 18.164 ( -14.753 2.727 0.347) 15.007 18.362 ( 5.293 -8.841 -3.993) 11.051 18.641 ( -4.444 -5.901 -3.399) 8.131 19.507 ( 16.977 -9.032 -14.336) 23.985 20.012 ( -6.676 -6.277 -19.084) 21.170 20.065 ( 5.566 12.675 -19.367) 23.805 20.438 ( 0.650 2.992 4.171) 5.174 20.641 ( 3.175 1.526 -9.491) 10.124 21.016 ( -8.903 -2.335 3.720) 9.928 22.792 ( 3.623 2.264 -1.607) 4.565 22.881 ( -0.535 0.873 -2.571) 2.767 ======================= Grid point 59 (18/55) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -9.579 -4.420 10.256) 14.713 1.408 ( 17.960 -2.682 6.982) 19.455 1.538 ( -24.478 4.635 -4.968) 25.403 1.694 ( 15.777 6.339 -2.592) 17.199 2.260 ( -5.051 -0.002 5.104) 7.181 2.388 ( -1.054 6.553 4.346) 7.934 2.495 ( 0.972 -1.243 -2.016) 2.560 2.552 ( 1.590 1.862 -2.798) 3.718 2.699 ( 6.224 -11.950 1.638) 13.573 2.833 ( -0.569 -5.330 2.000) 5.722 2.882 ( -4.639 -6.158 5.978) 9.756 2.910 ( -2.491 -9.099 0.124) 9.435 3.087 ( 13.477 -0.942 1.131) 13.557 3.205 ( -0.918 6.045 -5.333) 8.113 3.376 ( -9.448 7.035 7.144) 13.776 3.427 ( -2.495 5.899 7.498) 9.861 3.471 ( -2.826 -3.553 -1.053) 4.660 3.655 ( 5.870 -1.839 0.491) 6.171 3.794 ( -0.854 8.218 -0.717) 8.293 3.845 ( 0.154 3.493 -2.209) 4.136 4.075 ( -2.033 -2.763 -3.372) 4.810 4.172 ( -1.965 -8.666 -1.336) 8.985 4.302 ( 1.626 4.932 -1.989) 5.561 4.391 ( 2.647 1.536 5.005) 5.867 4.483 ( 2.060 -0.018 3.401) 3.976 4.577 ( 0.557 1.638 2.943) 3.413 4.746 ( -5.767 -2.633 2.149) 6.694 4.944 ( 3.341 1.830 1.084) 3.960 5.097 ( 1.806 -3.018 -2.599) 4.373 5.227 ( -2.065 -0.796 -2.791) 3.562 5.273 ( 2.887 -2.977 -1.387) 4.373 5.318 ( -2.811 -1.485 0.482) 3.215 6.096 ( -2.177 2.571 -4.069) 5.282 6.121 ( 2.066 3.222 -3.675) 5.307 6.766 ( 6.205 -4.336 0.058) 7.570 6.786 ( -6.506 -4.018 0.183) 7.649 7.503 ( 1.882 -3.133 -1.858) 4.100 7.525 ( -2.829 -5.108 -1.176) 5.956 7.690 ( 0.860 3.979 -2.322) 4.687 7.738 ( 0.342 -0.575 -4.493) 4.542 7.871 ( 1.416 -1.539 1.346) 2.487 7.940 ( -1.995 -0.566 -1.569) 2.601 8.055 ( 0.594 -3.636 -0.359) 3.702 8.131 ( -0.162 -0.920 4.405) 4.503 8.376 ( 1.427 1.613 -1.313) 2.523 8.402 ( 1.296 1.235 0.311) 1.817 8.463 ( -0.724 0.161 -0.487) 0.887 8.481 ( -0.188 1.732 -0.529) 1.821 8.511 ( -0.102 3.815 -0.131) 3.819 8.568 ( -2.038 5.735 0.522) 6.109 8.797 ( -1.040 -0.896 -11.288) 11.371 8.842 ( 1.975 -0.209 -8.636) 8.861 9.534 ( 1.524 1.681 8.147) 8.457 9.585 ( -3.324 5.730 5.960) 8.911 9.655 ( 1.927 2.353 5.293) 6.104 9.758 ( 3.504 7.819 1.522) 8.702 9.868 ( -7.692 8.372 0.999) 11.413 10.059 ( 4.748 16.146 2.960) 17.088 10.501 ( -0.022 -4.620 -1.931) 5.008 10.640 ( -3.473 1.888 -0.394) 3.972 10.975 ( -10.057 1.719 -2.977) 10.629 11.088 ( 12.708 7.691 -2.806) 15.117 11.221 ( -1.044 -1.816 -3.643) 4.202 11.246 ( 1.525 -0.956 -2.536) 3.109 11.584 ( -0.700 -5.534 12.367) 13.567 11.630 ( 4.058 -4.480 10.453) 12.075 11.658 ( -2.980 -9.932 7.576) 12.842 11.790 ( -3.643 -8.388 3.473) 9.782 12.592 ( -2.509 4.638 -1.501) 5.482 12.653 ( 1.855 4.921 0.272) 5.266 13.064 ( 9.799 -22.529 6.940) 25.529 13.166 ( -1.895 -9.977 2.280) 10.408 13.254 ( -0.329 -1.908 -2.503) 3.165 13.437 ( -2.912 -16.233 4.727) 17.156 14.434 ( 2.644 21.017 -2.169) 21.294 14.731 ( -8.617 19.076 -2.423) 21.072 14.989 ( 3.213 5.946 -2.444) 7.186 15.112 ( 1.314 8.680 -2.914) 9.250 16.325 ( -0.584 -2.880 -10.497) 10.900 16.349 ( 0.359 -1.927 -9.374) 9.576 17.263 ( -1.732 -2.690 6.701) 7.426 17.300 ( 2.555 -2.104 6.559) 7.347 17.612 ( -2.417 2.685 5.634) 6.693 17.704 ( 2.515 5.022 6.580) 8.651 17.907 ( -5.000 0.209 2.110) 5.431 17.965 ( 2.315 2.296 4.210) 5.325 18.483 ( 6.899 -9.039 -3.595) 11.926 18.567 ( -2.686 -7.584 -1.972) 8.284 19.694 ( -9.810 -8.791 -16.365) 21.008 19.853 ( 7.099 -14.569 -13.073) 20.822 20.156 ( 0.520 11.913 -10.609) 15.961 20.447 ( -0.248 9.252 -11.788) 14.987 20.719 ( 1.093 -2.709 1.812) 3.438 20.883 ( -0.869 1.058 -0.129) 1.375 22.853 ( -1.813 1.591 -2.313) 3.343 22.854 ( 1.793 1.597 -2.200) 3.257 ======================= Grid point 61 (19/55) ======================= q-point: (-0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -12.271 2.400 13.050) 18.073 1.078 ( -21.823 8.364 -0.664) 23.380 1.728 ( 13.857 -4.544 4.310) 15.206 2.040 ( -9.669 9.712 8.171) 15.955 2.095 ( 9.243 5.216 1.053) 10.665 2.268 ( -6.383 4.432 5.796) 9.694 2.467 ( -0.678 -8.775 -3.014) 9.303 2.563 ( 2.281 -2.014 -2.302) 3.815 2.715 ( -5.076 -11.634 1.876) 12.831 2.896 ( 7.418 -5.189 -1.999) 9.271 2.902 ( 5.821 -5.086 5.824) 9.678 3.008 ( 8.407 -6.747 5.216) 11.975 3.040 ( -9.464 2.738 2.092) 10.072 3.187 ( 0.369 4.492 -3.162) 5.505 3.340 ( 5.044 0.484 -0.898) 5.147 3.435 ( 0.086 -0.798 2.425) 2.554 3.658 ( 12.637 6.641 1.719) 14.378 3.685 ( -2.209 -3.349 -1.626) 4.329 3.749 ( -3.648 5.906 3.873) 7.949 3.867 ( 1.560 2.098 -0.283) 2.630 3.988 ( -4.180 0.586 -6.108) 7.425 4.142 ( 0.420 -3.957 -3.970) 5.621 4.324 ( 0.370 3.714 2.413) 4.444 4.436 ( 1.267 -0.998 6.109) 6.318 4.501 ( -0.663 3.768 -1.673) 4.176 4.548 ( -3.651 -9.932 2.375) 10.845 4.709 ( 1.583 2.855 5.669) 6.542 4.983 ( 1.855 8.184 -3.107) 8.948 5.135 ( -1.899 -7.275 -2.607) 7.958 5.142 ( -4.798 3.293 -2.819) 6.466 5.230 ( -1.392 -2.520 3.687) 4.678 5.391 ( 5.580 -4.308 -2.781) 7.578 5.986 ( -6.792 4.498 -2.204) 8.439 6.180 ( 2.086 1.091 -5.247) 5.751 6.717 ( -0.413 -3.301 0.189) 3.332 6.939 ( 10.776 -6.193 -0.279) 12.432 7.476 ( 0.268 -4.328 -1.762) 4.681 7.576 ( 2.749 -0.687 -0.952) 2.989 7.728 ( 0.598 2.681 -2.690) 3.845 7.767 ( 3.688 -0.685 -1.956) 4.230 7.847 ( -0.295 -3.484 -2.583) 4.347 7.969 ( 1.523 -2.652 -0.612) 3.118 8.071 ( 1.917 -1.812 -0.302) 2.655 8.133 ( 0.405 -1.322 4.799) 4.994 8.330 ( -3.813 0.771 -0.727) 3.958 8.431 ( -2.471 1.059 -1.951) 3.322 8.461 ( -1.652 2.285 0.365) 2.843 8.474 ( 2.206 0.547 -0.145) 2.278 8.510 ( 0.936 2.249 -0.366) 2.463 8.521 ( -2.181 6.737 0.958) 7.146 8.748 ( -3.485 0.380 -11.881) 12.387 8.887 ( 2.023 -1.583 -7.233) 7.676 9.443 ( -7.434 7.040 4.409) 11.147 9.578 ( -0.118 -0.706 11.290) 11.313 9.643 ( -10.245 11.134 0.605) 15.142 9.709 ( 2.204 -0.646 5.566) 6.021 9.869 ( 4.047 12.067 0.492) 12.737 10.091 ( -3.670 8.834 2.750) 9.953 10.323 ( -12.506 1.366 -0.674) 12.599 10.420 ( -13.331 3.675 -2.024) 13.975 10.645 ( -19.646 2.304 -1.283) 19.822 11.157 ( -4.352 5.400 -9.690) 11.916 11.255 ( 2.151 -0.756 -2.149) 3.133 11.389 ( 8.584 -2.914 -3.626) 9.763 11.553 ( -1.441 -0.166 14.500) 14.572 11.723 ( 8.151 -11.310 9.409) 16.819 11.866 ( 17.790 -3.113 8.825) 20.102 11.964 ( 16.743 -11.193 4.136) 20.561 12.585 ( 1.549 5.518 -3.042) 6.489 12.743 ( 6.622 -0.378 1.045) 6.715 13.055 ( -6.184 -11.289 0.714) 12.892 13.225 ( -4.286 -9.308 7.230) 12.541 13.292 ( 12.186 -14.943 4.120) 19.717 13.409 ( 0.638 -12.657 -0.385) 12.679 14.460 ( 0.458 25.011 -3.831) 25.307 14.495 ( -15.108 14.910 -1.285) 21.265 14.983 ( -3.276 7.067 -1.189) 7.880 15.061 ( -7.100 7.139 -5.420) 11.434 16.282 ( -1.393 -1.236 -9.374) 9.558 16.426 ( 4.744 -2.670 -9.604) 11.040 17.249 ( 0.145 -1.332 6.881) 7.011 17.361 ( 3.333 -3.750 5.969) 7.798 17.560 ( -2.593 3.657 4.354) 6.249 17.739 ( 0.659 4.449 7.237) 8.521 17.781 ( -4.666 -0.848 6.433) 7.992 18.102 ( 8.181 1.214 -0.025) 8.271 18.547 ( 0.603 -9.435 -1.184) 9.529 18.619 ( 6.483 -6.064 -3.710) 9.621 19.381 ( -17.650 -3.984 -21.125) 27.814 20.035 ( 1.551 -0.907 -12.387) 12.516 20.102 ( -1.439 2.604 -15.231) 15.519 20.425 ( -1.229 5.674 -7.165) 9.222 20.653 ( -3.564 0.632 -3.734) 5.200 21.009 ( 9.331 -2.241 3.236) 10.127 22.791 ( -3.600 2.275 -1.691) 4.582 22.881 ( 0.509 0.878 -2.526) 2.722 ======================= Grid point 65 (20/55) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 6.402 -1.431 8.100) 10.423 1.247 ( 4.771 10.400 3.728) 12.034 1.624 ( 0.312 -3.205 -1.619) 3.604 2.045 ( -10.604 3.270 -7.485) 13.385 2.235 ( 4.118 -14.653 -0.096) 15.221 2.350 ( -0.657 5.266 4.565) 7.000 2.430 ( 6.517 2.265 5.281) 8.688 2.516 ( 1.323 0.305 -0.860) 1.607 2.569 ( -2.114 8.841 2.101) 9.330 2.778 ( -4.897 -6.843 -4.243) 9.424 2.821 ( -2.712 -5.653 8.032) 10.190 2.890 ( -4.268 -8.202 2.331) 9.535 3.025 ( -2.461 11.584 4.514) 12.674 3.288 ( 4.952 3.754 -4.927) 7.930 3.355 ( 1.899 -5.892 1.015) 6.273 3.442 ( 0.426 -1.312 0.135) 1.386 3.599 ( -1.958 3.952 3.149) 5.419 3.785 ( 4.944 -10.099 -0.729) 11.268 3.828 ( -7.548 1.336 -1.765) 7.865 3.955 ( 8.166 0.973 6.179) 10.286 3.989 ( -1.141 5.632 -2.687) 6.343 4.033 ( -3.546 -2.807 -2.714) 5.274 4.340 ( -1.124 -1.068 3.560) 3.883 4.420 ( -2.776 1.885 4.814) 5.868 4.430 ( 2.869 4.979 3.145) 6.550 4.593 ( 3.345 -2.095 -1.938) 4.397 4.743 ( 0.565 -2.560 4.117) 4.881 4.934 ( -9.365 -2.615 3.273) 10.260 5.104 ( 1.291 -2.175 -2.593) 3.622 5.174 ( -2.408 1.621 -6.957) 7.538 5.225 ( 4.437 1.728 -0.170) 4.764 5.325 ( -1.953 -2.634 0.587) 3.331 6.089 ( 5.286 4.760 -2.603) 7.575 6.194 ( 0.027 0.444 -4.012) 4.037 6.665 ( -1.145 -0.306 0.402) 1.251 6.811 ( -6.470 -7.570 -0.149) 9.959 7.418 ( -1.054 -1.483 -2.424) 3.030 7.523 ( -4.882 -4.962 -1.376) 7.095 7.718 ( -2.069 -1.172 -4.314) 4.926 7.773 ( -0.868 -0.835 -0.033) 1.205 7.819 ( 2.805 3.885 -2.114) 5.237 7.958 ( 1.073 -2.779 -0.910) 3.114 8.012 ( -3.874 -0.772 -0.080) 3.951 8.108 ( -1.334 -2.154 3.186) 4.070 8.367 ( 2.910 3.444 -1.198) 4.665 8.428 ( -0.259 1.136 -1.770) 2.119 8.471 ( -0.290 -0.486 -1.154) 1.286 8.505 ( 0.652 0.686 0.023) 0.946 8.565 ( 2.992 2.858 -0.357) 4.153 8.648 ( 4.658 2.313 0.187) 5.204 8.763 ( 1.405 1.704 -9.620) 9.870 8.849 ( -1.971 -0.761 -7.090) 7.398 9.558 ( 2.782 5.761 8.747) 10.836 9.580 ( 1.006 -0.610 11.513) 11.573 9.752 ( 5.793 2.359 2.110) 6.601 9.876 ( 5.941 6.926 -2.936) 9.586 10.057 ( 7.911 -0.091 3.065) 8.485 10.126 ( 2.260 13.628 4.304) 14.469 10.502 ( 5.115 11.610 -0.741) 12.708 10.599 ( 15.521 1.884 0.524) 15.644 10.779 ( 15.384 13.382 -3.959) 20.770 11.191 ( -3.403 3.016 -4.196) 6.187 11.236 ( -1.162 -0.564 -1.564) 2.029 11.302 ( -5.891 -3.563 -2.878) 7.462 11.477 ( -11.374 -10.192 5.472) 16.223 11.545 ( -3.896 -6.151 8.458) 11.160 11.657 ( -9.230 -8.716 4.022) 13.317 11.807 ( -10.826 -17.715 4.257) 21.194 12.657 ( 1.335 -0.212 1.756) 2.216 12.714 ( -2.533 0.101 -0.006) 2.535 12.753 ( -9.625 0.186 12.049) 15.423 13.023 ( -9.846 -14.244 8.733) 19.394 13.185 ( 0.848 1.790 -0.279) 2.000 13.306 ( -2.138 -4.276 0.283) 4.790 14.708 ( 7.641 16.385 -2.816) 18.297 14.842 ( 12.337 -0.715 -4.972) 13.320 15.163 ( 9.532 5.974 -1.686) 11.375 15.183 ( 4.766 11.902 -3.490) 13.287 16.261 ( -0.577 -0.845 -10.289) 10.340 16.355 ( -4.255 -4.231 -9.984) 11.649 17.224 ( -1.215 -2.024 7.325) 7.696 17.278 ( -3.384 -1.949 8.538) 9.389 17.670 ( 6.194 2.972 2.695) 7.380 17.763 ( -0.369 6.273 5.549) 8.384 17.848 ( 6.339 0.267 5.098) 8.139 18.140 ( 1.322 -6.149 -1.214) 6.405 18.271 ( -13.847 0.531 -0.326) 13.861 18.477 ( -7.919 -10.226 -3.102) 13.300 19.446 ( 7.627 2.791 -15.561) 17.553 19.814 ( -12.729 -10.401 -14.604) 21.988 20.309 ( 9.357 8.438 -9.198) 15.600 20.483 ( 1.667 3.117 7.020) 7.860 20.689 ( 2.458 2.548 -13.644) 14.096 20.929 ( -5.687 -6.136 -0.915) 8.416 22.844 ( 2.818 2.770 -2.098) 4.474 22.896 ( 0.351 0.381 -2.568) 2.620 ======================= Grid point 66 (21/55) ======================= q-point: (-0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -3.660 -8.830 3.947) 10.341 1.292 ( 4.289 -3.416 9.585) 11.042 1.745 ( -14.002 13.289 -6.322) 20.313 1.850 ( 16.044 9.876 -4.760) 19.432 2.201 ( -5.760 -6.465 0.487) 8.672 2.384 ( 1.042 -12.357 1.260) 12.464 2.474 ( 2.272 -1.195 -1.699) 3.078 2.513 ( -3.348 0.379 -0.411) 3.394 2.622 ( 5.222 -4.652 -1.451) 7.142 2.726 ( -2.096 2.499 0.697) 3.335 2.771 ( 0.087 -3.505 5.545) 6.560 2.830 ( -3.997 -0.924 0.691) 4.161 3.142 ( 12.795 8.388 4.842) 16.047 3.307 ( -6.217 2.754 -2.595) 7.278 3.393 ( -0.012 -2.471 4.430) 5.072 3.440 ( -7.832 -1.408 -1.224) 8.051 3.532 ( 3.182 3.302 6.242) 7.745 3.650 ( 0.054 3.305 1.446) 3.607 3.863 ( -0.667 -2.828 -4.690) 5.517 3.941 ( 2.397 -4.502 -0.800) 5.163 4.027 ( -1.878 3.947 0.903) 4.463 4.078 ( 0.820 2.837 2.260) 3.719 4.318 ( 0.105 -1.930 3.565) 4.055 4.397 ( 0.287 -0.733 6.392) 6.440 4.520 ( 4.595 3.331 -0.642) 5.711 4.590 ( -4.993 0.272 -0.480) 5.024 4.709 ( -1.435 -2.566 2.699) 3.991 4.865 ( 2.583 -5.853 7.865) 10.138 5.095 ( -0.888 -0.978 -6.895) 7.020 5.159 ( 1.254 -3.449 -4.687) 5.953 5.272 ( -1.435 1.739 -0.670) 2.353 5.305 ( 0.453 0.447 0.681) 0.932 6.155 ( -0.569 2.818 -3.447) 4.489 6.183 ( 0.534 2.796 -2.705) 3.927 6.692 ( 4.031 -2.735 0.080) 4.872 6.704 ( -4.107 -3.667 0.170) 5.509 7.432 ( -3.153 -3.224 -2.109) 4.978 7.440 ( 3.076 -3.513 -2.371) 5.237 7.704 ( 0.147 -1.903 -4.677) 5.052 7.757 ( 0.077 1.452 -0.070) 1.456 7.882 ( 1.430 3.214 0.720) 3.590 7.932 ( -2.810 0.151 -2.212) 3.579 7.990 ( 1.560 -2.800 -1.251) 3.441 8.087 ( -0.360 -3.464 2.713) 4.415 8.411 ( -0.584 1.886 -1.601) 2.542 8.432 ( 1.618 1.213 -0.618) 2.114 8.461 ( -0.452 -0.401 -1.950) 2.041 8.504 ( -0.115 0.678 -0.258) 0.735 8.603 ( 0.209 4.375 -1.283) 4.564 8.675 ( -0.945 5.388 -0.278) 5.477 8.791 ( -0.188 -0.040 -8.735) 8.737 8.829 ( 0.721 -1.343 -6.075) 6.263 9.572 ( 0.032 1.774 10.513) 10.661 9.603 ( 0.550 -1.143 11.098) 11.170 9.836 ( -5.176 10.661 -0.732) 11.874 9.882 ( 5.186 4.939 0.308) 7.168 10.072 ( -2.112 10.710 2.739) 11.254 10.283 ( 2.449 2.967 4.444) 5.878 10.579 ( 2.350 14.851 -1.054) 15.073 10.718 ( -4.645 6.443 -0.225) 7.946 11.014 ( -8.158 1.794 -2.353) 8.678 11.161 ( 7.231 -4.302 -4.267) 9.435 11.216 ( 1.639 -1.261 -0.986) 2.291 11.254 ( 5.029 5.677 -2.232) 7.906 11.333 ( 2.282 -12.313 2.640) 12.798 11.458 ( -6.067 -9.300 0.493) 11.115 11.560 ( -2.447 -8.144 8.287) 11.874 11.628 ( 0.391 -6.161 7.326) 9.580 12.670 ( -0.949 2.113 0.368) 2.346 12.687 ( 0.227 -4.815 6.099) 7.774 12.748 ( 8.231 -5.991 7.167) 12.449 12.865 ( -5.981 -15.504 11.887) 20.431 13.232 ( 2.312 0.111 -1.130) 2.576 13.262 ( -2.321 -3.186 0.811) 4.025 14.809 ( 3.129 14.709 -3.788) 15.507 14.919 ( -4.241 3.906 -4.222) 7.146 15.228 ( -0.381 13.204 -2.014) 13.362 15.283 ( 1.317 7.751 -2.512) 8.254 16.263 ( -0.227 -3.080 -11.294) 11.708 16.297 ( 0.148 -2.995 -9.842) 10.289 17.204 ( -0.256 -3.070 7.170) 7.804 17.253 ( 0.419 -1.960 9.544) 9.752 17.714 ( -1.330 6.741 2.786) 7.414 17.804 ( 3.290 4.978 5.183) 7.904 17.943 ( -7.155 4.196 0.948) 8.349 18.006 ( 3.280 1.987 3.024) 4.883 18.285 ( 7.906 -10.871 -2.591) 13.689 18.339 ( -5.441 -14.324 -1.382) 15.385 19.577 ( -7.470 -3.432 -15.284) 17.355 19.626 ( 6.792 -8.123 -14.016) 17.565 20.388 ( -0.592 11.307 -1.685) 11.447 20.531 ( 0.859 0.851 4.015) 4.193 20.723 ( 0.078 1.920 -11.249) 11.412 20.842 ( -0.308 -4.940 -5.563) 7.446 22.887 ( -1.251 1.589 -2.457) 3.183 22.887 ( 1.246 1.546 -2.396) 3.111 ======================= Grid point 76 (22/55) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 0.000 -0.379) 0.379 1.272 ( 0.000 0.000 11.870) 11.870 1.949 ( 0.000 0.000 -10.269) 10.269 2.074 ( -0.000 -0.000 1.902) 1.902 2.074 ( -0.000 0.000 1.902) 1.902 2.109 ( 0.000 0.000 -6.180) 6.180 2.506 ( -0.000 0.000 -4.563) 4.563 2.508 ( 0.000 -0.000 -0.816) 0.816 2.508 ( 0.000 0.000 -0.816) 0.816 2.716 ( 0.000 0.000 5.164) 5.164 2.827 ( -0.000 0.000 0.626) 0.626 2.827 ( 0.000 0.000 0.626) 0.626 3.308 ( -0.000 0.000 0.996) 0.996 3.315 ( -0.000 0.000 9.975) 9.975 3.371 ( 0.000 -0.000 -1.813) 1.813 3.371 ( 0.000 0.000 -1.813) 1.813 3.577 ( 0.000 0.000 2.265) 2.265 3.711 ( 0.000 0.000 -0.651) 0.651 3.811 ( 0.000 0.000 2.044) 2.044 3.811 ( 0.000 0.000 2.044) 2.044 4.125 ( 0.000 0.000 1.509) 1.509 4.125 ( 0.000 0.000 1.509) 1.509 4.286 ( 0.000 0.000 4.122) 4.122 4.382 ( 0.000 0.000 5.955) 5.955 4.592 ( 0.000 -0.000 -0.910) 0.910 4.592 ( 0.000 0.000 -0.910) 0.910 4.639 ( 0.000 0.000 2.291) 2.291 4.805 ( 0.000 0.000 10.491) 10.491 5.070 ( 0.000 0.000 -7.740) 7.740 5.127 ( 0.000 0.000 -5.001) 5.001 5.295 ( 0.000 0.000 -1.406) 1.406 5.318 ( 0.000 0.000 0.969) 0.969 6.185 ( 0.000 0.000 -3.097) 3.097 6.213 ( 0.000 0.000 -2.321) 2.321 6.666 ( 0.000 0.000 0.026) 0.026 6.666 ( 0.000 0.000 0.026) 0.026 7.400 ( 0.000 0.000 -2.507) 2.507 7.400 ( 0.000 0.000 -2.507) 2.507 7.684 ( 0.000 0.000 -4.533) 4.533 7.763 ( 0.000 0.000 1.189) 1.189 7.939 ( -0.000 0.000 -5.281) 5.281 7.954 ( 0.000 -0.000 1.236) 1.236 7.954 ( 0.000 0.000 1.236) 1.236 8.023 ( 0.000 0.000 0.104) 0.104 8.444 ( -0.000 -0.000 -0.743) 0.743 8.444 ( -0.000 0.000 -0.743) 0.743 8.447 ( 0.000 0.000 -3.144) 3.144 8.506 ( 0.000 0.000 -0.912) 0.912 8.652 ( 0.000 0.000 -2.168) 2.168 8.758 ( 0.000 0.000 1.761) 1.761 8.789 ( 0.000 0.000 -7.035) 7.035 8.789 ( 0.000 0.000 -7.035) 7.035 9.590 ( 0.000 0.000 10.977) 10.977 9.590 ( 0.000 0.000 10.977) 10.977 9.924 ( -0.000 0.000 0.721) 0.721 9.947 ( 0.000 0.000 -0.171) 0.171 10.185 ( 0.000 0.000 1.643) 1.643 10.337 ( 0.000 0.000 5.496) 5.496 10.769 ( 0.000 0.000 -1.039) 1.039 10.842 ( 0.000 -0.000 2.175) 2.175 11.029 ( 0.000 0.000 -1.401) 1.401 11.029 ( 0.000 0.000 -1.401) 1.401 11.199 ( 0.000 0.000 -0.528) 0.528 11.199 ( 0.000 0.000 -0.528) 0.528 11.367 ( -0.000 -0.000 -2.715) 2.715 11.398 ( 0.000 0.000 1.344) 1.344 11.398 ( 0.000 0.000 1.344) 1.344 11.544 ( 0.000 0.000 2.590) 2.590 12.590 ( 0.000 0.000 17.186) 17.186 12.668 ( 0.000 0.000 18.847) 18.847 12.728 ( 0.000 -0.000 -0.603) 0.603 12.728 ( -0.000 0.000 -0.603) 0.603 13.239 ( 0.000 0.000 -0.364) 0.364 13.239 ( 0.000 0.000 -0.364) 0.364 14.956 ( 0.000 0.000 -4.104) 4.104 14.956 ( 0.000 0.000 -4.104) 4.104 15.367 ( 0.000 0.000 -2.190) 2.190 15.367 ( 0.000 0.000 -2.190) 2.190 16.228 ( 0.000 0.000 -11.688) 11.688 16.261 ( 0.000 0.000 -10.392) 10.392 17.170 ( 0.000 0.000 7.244) 7.244 17.234 ( 0.000 0.000 10.604) 10.604 17.790 ( 0.000 0.000 1.123) 1.123 17.883 ( 0.000 0.000 6.236) 6.236 18.074 ( -0.000 -0.000 0.247) 0.247 18.074 ( 0.000 0.000 0.247) 0.247 18.094 ( -0.000 -0.000 -0.908) 0.908 18.098 ( -0.000 0.000 -0.857) 0.857 19.547 ( 0.000 0.000 -14.076) 14.076 19.547 ( 0.000 0.000 -14.076) 14.076 20.534 ( 0.000 0.000 7.295) 7.295 20.534 ( 0.000 0.000 7.295) 7.295 20.745 ( 0.000 0.000 -13.735) 13.735 20.756 ( 0.000 0.000 -13.661) 13.661 22.904 ( 0.000 0.000 -2.498) 2.498 22.904 ( 0.000 0.000 -2.498) 2.498 ======================= Grid point 98 (23/55) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 0.000 26.156) 26.156 1.066 ( 0.000 0.000 26.156) 26.156 1.720 ( 0.000 -0.000 40.082) 40.082 2.014 ( 0.000 0.000 3.864) 3.864 2.014 ( 0.000 0.000 3.864) 3.864 2.574 ( 0.000 0.000 -5.670) 5.670 2.574 ( 0.000 0.000 -5.670) 5.670 2.875 ( 0.000 0.000 6.793) 6.793 2.907 ( 0.000 0.000 0.683) 0.683 2.978 ( 0.000 0.000 -5.851) 5.851 2.978 ( 0.000 -0.000 -5.851) 5.851 3.086 ( -0.000 0.000 1.313) 1.313 3.225 ( 0.000 0.000 5.351) 5.351 3.341 ( -0.000 0.000 -0.785) 0.785 3.341 ( -0.000 0.000 -0.785) 0.785 3.512 ( 0.000 0.000 0.177) 0.177 3.551 ( 0.000 0.000 -8.853) 8.853 3.551 ( 0.000 0.000 -8.853) 8.853 3.933 ( 0.000 -0.000 9.894) 9.894 4.058 ( 0.000 0.000 -18.818) 18.818 4.151 ( -0.000 0.000 10.597) 10.597 4.173 ( 0.000 0.000 -1.508) 1.508 4.173 ( -0.000 0.000 -1.508) 1.508 4.303 ( -0.000 0.000 5.123) 5.123 4.303 ( 0.000 0.000 5.123) 5.123 4.559 ( 0.000 -0.000 -9.948) 9.948 4.774 ( 0.000 0.000 3.975) 3.975 4.774 ( 0.000 0.000 3.975) 3.975 4.991 ( 0.000 0.000 3.887) 3.887 4.991 ( 0.000 0.000 3.887) 3.887 5.385 ( 0.000 0.000 -11.656) 11.656 5.416 ( 0.000 -0.000 10.830) 10.830 5.733 ( -0.000 0.000 1.059) 1.059 6.048 ( 0.000 0.000 -11.930) 11.930 6.811 ( 0.000 0.000 -1.671) 1.671 7.350 ( 0.000 0.000 -1.435) 1.435 7.546 ( 0.000 0.000 -2.945) 2.945 7.546 ( 0.000 0.000 -2.945) 2.945 7.563 ( 0.000 0.000 -3.273) 3.273 7.814 ( 0.000 -0.000 -7.045) 7.045 7.814 ( 0.000 0.000 -7.045) 7.045 7.965 ( 0.000 0.000 0.795) 0.795 8.193 ( 0.000 0.000 -3.905) 3.905 8.206 ( -0.000 0.000 1.896) 1.896 8.315 ( -0.000 -0.000 4.464) 4.464 8.315 ( 0.000 0.000 4.464) 4.464 8.426 ( 0.000 0.000 4.167) 4.167 8.426 ( -0.000 0.000 4.167) 4.167 8.434 ( 0.000 -0.000 -0.322) 0.322 8.463 ( 0.000 0.000 -2.220) 2.220 8.598 ( 0.000 0.000 0.743) 0.743 8.923 ( -0.000 0.000 -5.141) 5.141 9.158 ( 0.000 0.000 3.684) 3.684 9.158 ( -0.000 0.000 3.684) 3.684 9.718 ( 0.000 0.000 -1.450) 1.450 9.718 ( 0.000 0.000 -1.450) 1.450 9.926 ( -0.000 0.000 -4.890) 4.890 9.926 ( -0.000 0.000 -4.890) 4.890 9.983 ( 0.000 -0.000 9.428) 9.428 10.165 ( -0.000 0.000 -0.459) 0.459 10.165 ( 0.000 0.000 -0.459) 0.459 10.190 ( 0.000 0.000 9.413) 9.413 11.239 ( -0.000 0.000 -5.241) 5.241 11.513 ( 0.000 0.000 -9.249) 9.249 11.971 ( 0.000 0.000 26.965) 26.965 12.276 ( 0.000 0.000 3.102) 3.102 12.276 ( -0.000 0.000 3.102) 3.102 12.567 ( 0.000 0.000 -1.975) 1.975 12.567 ( 0.000 0.000 -1.975) 1.975 13.123 ( 0.000 0.000 0.537) 0.537 13.220 ( 0.000 0.000 -3.301) 3.301 13.698 ( 0.000 -0.000 -3.253) 3.253 13.745 ( 0.000 0.000 0.711) 0.711 13.745 ( 0.000 0.000 0.711) 0.711 13.826 ( 0.000 0.000 16.621) 16.621 13.994 ( 0.000 0.000 0.079) 0.079 13.994 ( -0.000 0.000 0.079) 0.079 14.846 ( 0.000 0.000 4.863) 4.863 16.114 ( 0.000 0.000 -14.426) 14.426 16.350 ( 0.000 0.000 -13.666) 13.666 17.392 ( -0.000 0.000 6.744) 6.744 17.566 ( 0.000 0.000 5.951) 5.951 17.582 ( 0.000 0.000 6.723) 6.723 17.582 ( -0.000 0.000 6.723) 6.723 18.017 ( 0.000 0.000 18.823) 18.823 18.017 ( -0.000 0.000 18.823) 18.823 18.598 ( 0.000 0.000 -6.649) 6.649 18.598 ( -0.000 0.000 -6.649) 6.649 18.663 ( 0.000 0.000 -6.794) 6.794 19.005 ( 0.000 0.000 -6.512) 6.512 20.330 ( 0.000 0.000 10.745) 10.745 20.364 ( -0.000 0.000 -16.063) 16.063 20.364 ( -0.000 0.000 -16.063) 16.063 21.319 ( -0.000 0.000 -2.491) 2.491 22.625 ( 0.000 0.000 -4.613) 4.613 22.812 ( -0.000 0.000 -4.702) 4.702 ======================= Grid point 99 (24/55) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -1.147 -1.384 24.021) 24.089 1.136 ( 7.095 2.937 24.118) 25.311 1.927 ( 10.054 -2.453 22.927) 25.155 2.015 ( 4.930 1.392 13.298) 14.250 2.076 ( 6.100 0.332 3.804) 7.197 2.476 ( -12.765 -0.581 -3.338) 13.206 2.554 ( -2.337 -1.595 -4.763) 5.540 2.691 ( -10.481 4.032 -1.339) 11.310 2.849 ( -4.372 -3.594 -1.296) 5.806 2.896 ( -0.084 4.058 2.145) 4.590 3.011 ( -2.364 -9.264 -0.749) 9.590 3.101 ( -2.293 8.078 -0.261) 8.401 3.201 ( 0.991 0.737 -0.247) 1.259 3.268 ( -6.968 -1.344 -0.681) 7.129 3.411 ( 1.778 3.268 0.591) 3.767 3.469 ( -2.299 -4.267 -2.830) 5.613 3.574 ( 2.483 -2.994 -4.499) 5.947 3.672 ( 9.344 0.591 -6.087) 11.167 3.743 ( -10.840 0.651 11.210) 15.607 3.918 ( -9.852 0.055 5.692) 11.378 4.000 ( -2.405 1.340 -13.973) 14.242 4.147 ( -4.422 2.401 1.519) 5.256 4.261 ( 1.560 0.526 1.758) 2.408 4.395 ( 6.172 1.992 2.819) 7.072 4.467 ( 9.758 -4.522 4.253) 11.565 4.649 ( 7.483 0.208 -3.454) 8.244 4.760 ( -1.288 1.170 3.441) 3.855 4.830 ( 1.922 -2.551 1.607) 3.576 4.960 ( -1.983 1.044 2.682) 3.495 5.084 ( 6.052 0.682 -4.138) 7.363 5.380 ( -0.504 -0.907 -8.299) 8.364 5.406 ( -0.969 0.665 9.094) 9.169 5.779 ( 4.377 -0.106 -0.459) 4.402 6.039 ( -0.810 0.018 -11.249) 11.278 6.775 ( -2.835 -0.029 -1.287) 3.114 7.228 ( -10.364 0.201 -1.158) 10.431 7.496 ( -2.964 -1.071 -3.719) 4.875 7.557 ( 0.340 1.353 -2.683) 3.024 7.618 ( 3.101 -0.067 -2.837) 4.204 7.807 ( -1.081 0.419 -5.312) 5.437 7.842 ( -1.356 -2.830 -5.515) 6.345 7.978 ( 2.782 3.801 -1.882) 5.072 8.121 ( -4.501 -1.725 -2.672) 5.511 8.200 ( -0.357 -0.959 1.440) 1.767 8.306 ( -3.080 0.734 1.645) 3.568 8.359 ( 2.958 1.676 3.575) 4.934 8.413 ( 2.838 -1.397 1.149) 3.366 8.436 ( 1.086 0.447 2.678) 2.924 8.463 ( 0.540 0.501 -1.124) 1.344 8.497 ( 2.872 -0.986 -0.041) 3.036 8.574 ( -1.950 0.350 0.614) 2.074 8.843 ( -5.520 -0.410 -6.336) 8.413 9.257 ( 7.662 -1.482 3.651) 8.616 9.321 ( 13.900 1.863 3.243) 14.394 9.713 ( -0.488 -1.078 1.642) 2.024 9.809 ( 2.697 1.909 -2.308) 4.030 9.903 ( 2.086 -1.549 2.440) 3.564 9.947 ( 2.722 -1.385 7.439) 8.041 10.084 ( 10.938 1.952 -0.596) 11.126 10.128 ( 1.686 0.750 2.296) 2.945 10.309 ( 13.453 0.185 0.536) 13.465 10.511 ( 22.259 -0.953 -8.862) 23.977 11.227 ( -1.203 -0.046 -4.971) 5.115 11.450 ( -5.981 -0.145 -8.657) 10.523 11.947 ( -1.912 -0.164 23.821) 23.898 12.168 ( -10.276 1.718 2.499) 10.714 12.297 ( 0.789 -1.043 7.998) 8.104 12.489 ( -11.006 -1.603 0.966) 11.164 12.550 ( -2.893 2.746 -0.180) 3.993 12.974 ( -5.512 -1.256 -2.765) 6.293 13.075 ( -15.006 0.433 -1.075) 15.051 13.444 ( -9.556 1.202 2.576) 9.970 13.637 ( -6.491 -9.030 7.403) 13.360 13.777 ( -0.703 0.795 7.676) 7.749 13.953 ( 14.674 -5.738 1.006) 15.788 14.122 ( 9.591 19.303 0.899) 21.573 14.445 ( 23.323 -7.693 -8.971) 26.146 14.877 ( 2.766 0.278 3.134) 4.189 16.081 ( -2.211 0.165 -13.857) 14.033 16.308 ( -4.001 0.042 -13.991) 14.552 17.394 ( 0.238 0.020 6.966) 6.970 17.530 ( -2.203 0.531 6.331) 6.725 17.630 ( 3.531 -1.056 7.097) 7.997 17.864 ( 13.762 1.781 0.236) 13.878 17.994 ( -2.221 -0.991 18.240) 18.402 18.085 ( 10.039 -0.210 9.818) 14.044 18.457 ( -7.248 -7.606 -4.705) 11.512 18.651 ( -1.644 1.029 -6.628) 6.906 18.666 ( 9.122 8.280 -11.940) 17.156 19.212 ( 16.342 -1.893 -8.315) 18.433 20.154 ( -11.600 -2.756 -9.152) 15.030 20.300 ( -6.389 4.254 -15.425) 17.229 20.501 ( 7.862 -1.626 1.453) 8.159 21.255 ( -6.448 0.061 -1.286) 6.575 22.651 ( 2.553 0.018 -4.076) 4.809 22.811 ( -0.032 -0.003 -4.451) 4.451 ======================= Grid point 100 (25/55) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 12.955 0.683 12.211) 17.816 1.329 ( 12.225 4.597 19.276) 23.284 1.832 ( -11.860 -2.700 4.604) 13.006 2.012 ( -17.575 -4.573 2.793) 18.373 2.288 ( 6.427 7.023 6.570) 11.567 2.328 ( 10.133 -2.640 12.707) 16.466 2.494 ( -2.814 -1.260 -1.201) 3.309 2.551 ( -4.449 4.010 -2.118) 6.353 2.835 ( 1.499 -9.088 -3.384) 9.813 2.902 ( -1.043 6.868 -0.284) 6.952 2.963 ( -1.562 -0.548 -3.361) 3.746 3.065 ( 0.802 -1.640 2.096) 2.779 3.138 ( -6.638 3.368 1.346) 7.564 3.168 ( -3.303 -5.506 1.249) 6.541 3.363 ( -2.099 3.735 4.228) 6.019 3.491 ( 3.733 -4.032 -1.140) 5.612 3.564 ( -7.251 4.084 -0.611) 8.345 3.638 ( 1.531 -4.872 2.426) 5.654 3.765 ( -1.383 0.025 -0.731) 1.564 3.878 ( 3.801 -1.024 -0.887) 4.036 4.002 ( 0.229 9.015 -2.724) 9.420 4.048 ( -2.214 -2.069 -2.188) 3.738 4.299 ( 2.474 4.789 2.678) 6.019 4.451 ( -1.480 -5.603 4.934) 7.611 4.575 ( 3.513 -0.721 3.980) 5.358 4.683 ( -2.993 -2.760 5.017) 6.461 4.807 ( 3.367 2.435 1.616) 4.459 4.845 ( -0.570 0.907 -1.555) 1.888 4.994 ( 6.474 -1.847 -2.981) 7.363 5.144 ( 1.000 1.302 -5.118) 5.375 5.361 ( -1.419 -2.407 -0.490) 2.837 5.381 ( -1.613 2.221 3.747) 4.645 5.878 ( 5.207 -0.236 -3.660) 6.369 6.015 ( -1.789 0.076 -9.457) 9.625 6.745 ( 0.627 -0.304 -0.732) 1.010 7.007 ( -11.381 0.702 -0.717) 11.425 7.464 ( 0.360 -1.809 -3.760) 4.188 7.560 ( -0.068 2.851 -1.807) 3.376 7.639 ( -1.197 0.111 -3.607) 3.802 7.723 ( -7.842 -1.629 -4.629) 9.251 7.817 ( 2.861 -0.471 -1.441) 3.238 8.010 ( -3.828 2.591 -1.223) 4.781 8.077 ( 2.409 -0.184 -1.809) 3.019 8.182 ( -1.558 -3.994 1.091) 4.424 8.312 ( 3.706 1.117 -2.734) 4.739 8.410 ( 2.139 0.048 1.715) 2.742 8.441 ( -0.019 1.422 0.880) 1.673 8.461 ( 1.331 0.820 1.809) 2.391 8.485 ( 1.132 -1.029 1.183) 1.934 8.510 ( -1.932 2.455 0.180) 3.130 8.572 ( 2.399 -1.416 -3.929) 4.816 8.737 ( -5.485 -1.264 -7.546) 9.414 9.416 ( 8.483 -0.632 2.470) 8.858 9.572 ( 9.197 0.290 1.710) 9.360 9.696 ( -1.506 -1.040 1.854) 2.605 9.767 ( -3.543 2.491 2.440) 4.971 9.912 ( 0.998 0.419 11.292) 11.344 10.019 ( -0.717 -2.670 6.544) 7.104 10.316 ( 16.589 -2.041 -2.480) 16.897 10.384 ( 17.293 5.002 -1.337) 18.052 10.636 ( 18.613 0.772 0.421) 18.634 10.873 ( 12.509 -1.739 -8.536) 15.243 11.193 ( -2.367 -0.194 -4.737) 5.299 11.298 ( -9.292 -0.258 -7.613) 12.015 11.900 ( -4.634 -1.790 12.955) 13.875 11.952 ( -8.088 2.991 5.272) 10.107 12.147 ( -18.218 -1.030 6.417) 19.343 12.236 ( -8.665 0.273 16.530) 18.665 12.498 ( -0.330 2.760 -1.718) 3.267 12.758 ( -14.137 -1.554 0.715) 14.240 13.035 ( 8.139 -1.866 -5.051) 9.759 13.334 ( -4.969 -0.011 -1.709) 5.255 13.574 ( 0.413 -9.847 9.281) 13.538 13.728 ( -4.220 5.662 9.995) 12.238 14.207 ( 10.549 -7.423 0.930) 12.932 14.291 ( 6.561 15.896 1.556) 17.267 14.773 ( 11.066 -6.024 -7.705) 14.769 14.925 ( 1.393 1.446 -0.644) 2.109 16.062 ( 0.628 0.606 -15.082) 15.107 16.210 ( -5.602 -0.170 -14.887) 15.907 17.404 ( 0.964 0.174 7.406) 7.470 17.483 ( -2.627 -0.221 6.908) 7.394 17.715 ( 5.083 -0.248 9.204) 10.517 17.913 ( -3.694 1.685 13.351) 13.954 17.973 ( 1.261 -0.369 11.528) 11.602 18.125 ( -5.823 1.308 2.195) 6.359 18.462 ( 3.571 -10.163 -4.318) 11.605 18.595 ( -3.502 1.175 -6.008) 7.053 19.064 ( 26.804 12.704 -26.882) 40.030 19.544 ( 16.678 -5.782 -9.674) 20.129 19.894 ( -14.911 -6.553 -18.019) 24.289 20.127 ( -11.176 7.155 -14.077) 19.346 20.669 ( 9.630 -1.603 3.454) 10.355 21.086 ( -10.422 0.405 0.901) 10.469 22.715 ( 3.609 0.068 -3.651) 5.134 22.806 ( -0.714 -0.032 -4.132) 4.194 ======================= Grid point 101 (26/55) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -13.934 -0.762 6.107) 15.233 1.442 ( 13.934 0.762 6.107) 15.233 1.673 ( -10.923 -3.945 9.517) 15.015 1.673 ( 10.923 3.945 9.517) 15.015 2.408 ( -2.741 -3.142 0.108) 4.171 2.408 ( 2.741 3.142 0.108) 4.171 2.483 ( -3.473 -4.278 4.662) 7.218 2.483 ( 3.473 4.278 4.662) 7.218 2.861 ( 0.712 -10.007 -4.167) 10.863 2.861 ( -0.712 10.007 -4.167) 10.863 3.013 ( -2.174 -5.198 -0.151) 5.636 3.013 ( 2.174 5.198 -0.151) 5.636 3.108 ( 2.012 -3.743 2.325) 4.844 3.108 ( -2.012 3.743 2.325) 4.844 3.420 ( 1.879 -3.197 3.012) 4.777 3.420 ( -1.879 3.197 3.012) 4.777 3.596 ( -4.338 -6.208 0.362) 7.582 3.596 ( 4.338 6.208 0.362) 7.582 3.804 ( -5.546 -0.951 5.147) 7.626 3.804 ( 5.546 0.951 5.147) 7.626 4.047 ( -1.704 -6.957 -6.202) 9.474 4.047 ( 1.704 6.957 -6.202) 9.474 4.371 ( -4.970 -7.988 3.668) 10.097 4.371 ( 4.970 7.988 3.668) 10.097 4.632 ( -2.099 -3.047 5.491) 6.622 4.632 ( 2.099 3.047 5.491) 6.622 4.831 ( -0.838 -3.480 -0.664) 3.640 4.831 ( 0.838 3.480 -0.664) 3.640 5.120 ( -2.809 -0.264 -4.445) 5.265 5.120 ( 2.809 0.264 -4.445) 5.265 5.350 ( 0.497 -2.733 2.468) 3.716 5.350 ( -0.497 2.733 2.468) 3.716 5.965 ( -3.194 -0.181 -6.861) 7.570 5.965 ( 3.194 0.181 -6.861) 7.570 6.820 ( -7.118 0.675 -0.451) 7.164 6.820 ( 7.118 -0.675 -0.451) 7.164 7.516 ( 4.084 -2.583 -3.169) 5.779 7.516 ( -4.084 2.583 -3.169) 5.779 7.627 ( -1.655 -2.564 -3.551) 4.682 7.627 ( 1.655 2.564 -3.551) 4.682 7.905 ( -5.551 0.210 -0.830) 5.616 7.905 ( 5.551 -0.210 -0.830) 5.616 8.139 ( -2.386 -5.421 -0.351) 5.933 8.139 ( 2.386 5.421 -0.351) 5.933 8.394 ( -0.657 -3.047 0.164) 3.121 8.394 ( 0.657 3.047 0.164) 3.121 8.461 ( -0.849 -1.219 0.104) 1.489 8.461 ( 0.849 1.219 0.104) 1.489 8.491 ( -0.391 -1.337 1.174) 1.822 8.491 ( 0.391 1.337 1.174) 1.822 8.637 ( -2.900 -3.015 -7.001) 8.155 8.637 ( 2.900 3.015 -7.001) 8.155 9.571 ( -6.520 -3.608 0.918) 7.508 9.571 ( 6.520 3.608 0.918) 7.508 9.714 ( -2.480 -1.566 2.836) 4.080 9.714 ( 2.480 1.566 2.836) 4.080 9.966 ( -2.520 -3.626 9.932) 10.870 9.966 ( 2.520 3.626 9.932) 10.870 10.569 ( 0.769 -4.586 -1.709) 4.954 10.569 ( -0.769 4.586 -1.709) 4.954 10.929 ( -7.735 -1.902 -1.960) 8.203 10.929 ( 7.735 1.902 -1.960) 8.203 11.157 ( -1.349 -0.914 -6.231) 6.440 11.157 ( 1.349 0.914 -6.231) 6.440 11.834 ( -0.132 -1.885 2.144) 2.858 11.834 ( 0.132 1.885 2.144) 2.858 12.045 ( -6.689 -0.274 16.495) 17.802 12.045 ( 6.689 0.274 16.495) 17.802 12.561 ( -5.719 -3.353 0.932) 6.695 12.561 ( 5.719 3.353 0.932) 6.695 13.205 ( -8.244 0.854 -4.075) 9.236 13.205 ( 8.244 -0.854 -4.075) 9.236 13.634 ( 2.443 -14.323 10.465) 17.907 13.634 ( -2.443 14.323 10.465) 17.907 14.337 ( 1.638 -14.372 1.674) 14.562 14.337 ( -1.638 14.372 1.674) 14.562 14.908 ( 2.691 -3.628 -4.203) 6.170 14.908 ( -2.691 3.628 -4.203) 6.170 16.110 ( -3.880 -0.991 -15.678) 16.181 16.110 ( 3.880 0.991 -15.678) 16.181 17.434 ( -1.810 -0.818 7.438) 7.699 17.434 ( 1.810 0.818 7.438) 7.699 17.820 ( -3.244 -2.866 12.248) 12.990 17.820 ( 3.244 2.866 12.248) 12.990 18.022 ( -2.466 -2.781 6.393) 7.395 18.022 ( 2.466 2.781 6.393) 7.395 18.526 ( 3.203 -4.330 -5.150) 7.452 18.526 ( -3.203 4.330 -5.150) 7.452 19.530 ( -19.980 -10.494 -23.117) 32.307 19.530 ( 19.980 10.494 -23.117) 32.307 19.876 ( 1.512 -7.581 -13.614) 15.656 19.876 ( -1.512 7.581 -13.614) 15.656 20.872 ( -9.849 -0.190 2.630) 10.196 20.872 ( 9.849 0.190 2.630) 10.196 22.776 ( -2.458 -0.076 -3.815) 4.539 22.776 ( 2.458 0.076 -3.815) 4.539 ======================= Grid point 106 (27/55) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.856 3.088 21.107) 21.412 1.169 ( 6.852 1.248 21.099) 22.219 1.949 ( -5.891 0.147 5.420) 8.007 2.084 ( 7.179 1.321 7.520) 10.480 2.167 ( 10.584 12.911 21.509) 27.228 2.419 ( -9.425 -4.713 -4.449) 11.438 2.529 ( -3.338 -0.475 -4.205) 5.390 2.581 ( -1.673 -15.745 1.598) 15.914 2.746 ( -10.329 -5.485 2.167) 11.894 2.878 ( -0.139 4.385 -2.195) 4.906 2.975 ( -1.216 -1.235 -3.107) 3.558 3.074 ( -3.195 -5.384 3.247) 7.053 3.203 ( -3.520 -5.579 1.777) 6.832 3.280 ( -7.098 -3.785 -3.068) 8.610 3.336 ( 5.228 0.086 -0.851) 5.298 3.533 ( -2.751 2.627 -4.431) 5.840 3.587 ( -1.385 6.915 2.519) 7.489 3.658 ( 0.121 -3.814 -2.334) 4.473 3.742 ( 5.459 2.436 4.239) 7.328 3.859 ( -4.927 -1.895 3.076) 6.109 3.960 ( 0.901 -4.763 -8.977) 10.202 4.133 ( 1.912 -3.467 1.545) 4.250 4.378 ( 2.898 4.598 2.875) 6.149 4.410 ( 7.328 2.305 -0.581) 7.704 4.503 ( -3.389 5.403 5.071) 8.148 4.664 ( -3.291 -3.893 5.923) 7.814 4.728 ( 5.945 5.292 -0.039) 7.959 4.919 ( 2.514 6.006 -3.044) 7.188 5.007 ( 1.245 1.352 1.824) 2.590 5.046 ( 1.461 -2.489 -3.977) 4.914 5.323 ( -3.998 -3.070 -2.790) 5.761 5.419 ( -0.352 -0.727 3.601) 3.691 5.829 ( 4.433 4.672 -1.489) 6.610 6.043 ( 0.308 0.262 -10.350) 10.358 6.743 ( -2.735 -2.590 -0.915) 3.877 7.130 ( -8.418 -9.015 -0.971) 12.373 7.452 ( -3.773 -2.475 -3.596) 5.770 7.570 ( 1.354 -0.730 -2.713) 3.119 7.649 ( 2.835 2.892 -2.242) 4.629 7.794 ( -3.262 -2.721 -5.574) 7.008 7.839 ( -6.818 0.868 -3.404) 7.670 7.917 ( 4.161 -5.675 -2.722) 7.545 8.118 ( -2.648 -0.274 -1.552) 3.081 8.191 ( -1.581 1.058 0.306) 1.927 8.308 ( 0.771 -3.746 3.396) 5.114 8.341 ( -0.046 2.174 -1.162) 2.465 8.432 ( 2.926 2.327 0.255) 3.747 8.476 ( 0.340 1.082 -0.254) 1.163 8.491 ( 3.587 1.433 1.774) 4.251 8.524 ( 1.674 2.922 -1.170) 3.565 8.565 ( -0.155 -0.442 1.174) 1.264 8.795 ( -4.210 -3.098 -6.869) 8.632 9.357 ( 6.217 9.249 4.128) 11.884 9.448 ( 13.914 9.704 2.511) 17.149 9.779 ( 0.520 2.514 4.746) 5.396 9.862 ( 7.746 3.131 -2.128) 8.622 9.905 ( 0.620 -1.054 8.607) 8.693 9.938 ( -1.251 8.252 2.989) 8.866 10.175 ( 11.619 6.892 -1.345) 13.576 10.248 ( 8.581 5.218 2.169) 10.275 10.309 ( 5.326 6.719 0.027) 8.574 10.696 ( 14.128 16.125 -11.153) 24.166 11.217 ( -1.039 -0.874 -4.677) 4.870 11.401 ( -4.961 -4.568 -8.143) 10.573 11.913 ( -3.250 -2.925 19.772) 20.250 12.058 ( -8.174 -10.895 4.440) 14.325 12.309 ( -5.548 -2.664 7.125) 9.415 12.346 ( -12.037 -13.049 5.708) 18.648 12.554 ( 1.872 -2.125 -3.388) 4.416 12.923 ( -7.645 -6.271 -2.403) 10.176 12.978 ( -4.200 -2.053 -0.707) 4.729 13.397 ( -3.788 -5.211 -0.182) 6.445 13.495 ( -16.878 0.408 20.965) 26.918 13.634 ( -0.717 -10.604 6.697) 12.562 14.146 ( 10.746 16.610 -0.132) 19.784 14.356 ( 23.439 -0.969 -7.570) 24.650 14.610 ( 8.091 22.847 -6.990) 25.225 14.914 ( 4.034 3.069 1.794) 5.377 16.059 ( -1.446 -1.953 -14.236) 14.441 16.276 ( -3.407 -3.441 -14.233) 15.034 17.393 ( 0.106 0.013 7.134) 7.134 17.546 ( -1.270 -2.117 7.074) 7.492 17.615 ( 1.933 3.361 6.943) 7.952 17.908 ( 2.531 -0.251 8.513) 8.885 18.009 ( -0.745 -0.094 16.973) 16.990 18.147 ( 6.188 4.293 -0.254) 7.536 18.399 ( -13.599 4.505 -7.069) 15.975 18.613 ( -1.754 -3.394 -6.082) 7.182 18.731 ( 17.682 1.156 -11.760) 21.267 19.397 ( 13.926 17.688 -12.646) 25.821 20.007 ( -13.532 -10.029 -13.227) 21.416 20.334 ( 2.958 -4.193 -15.894) 16.702 20.523 ( 1.544 5.699 4.780) 7.596 21.198 ( -5.629 -5.853 -0.646) 8.146 22.677 ( 2.534 2.478 -3.801) 5.197 22.814 ( 0.260 0.276 -4.311) 4.328 ======================= Grid point 107 (28/55) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 14.699 5.530 10.821) 19.071 1.351 ( 11.315 -3.170 15.848) 19.729 1.779 ( -11.290 -3.205 5.532) 12.975 1.901 ( -21.291 -4.662 -1.636) 21.857 2.366 ( 7.159 4.659 2.991) 9.050 2.452 ( 9.819 4.651 11.432) 15.771 2.466 ( -2.221 -0.857 -0.215) 2.390 2.540 ( -7.951 -2.962 1.619) 8.638 2.632 ( 2.355 -9.579 0.675) 9.888 2.850 ( -1.888 -7.673 -4.287) 8.990 2.972 ( -0.472 2.276 4.491) 5.057 3.020 ( -2.164 -6.066 -0.685) 6.477 3.087 ( -3.405 1.869 -1.204) 4.067 3.133 ( -7.167 -6.566 -0.453) 9.730 3.427 ( 2.821 1.535 -1.558) 3.570 3.460 ( -1.115 1.778 2.617) 3.354 3.605 ( 1.742 2.982 4.607) 5.758 3.675 ( 1.337 3.827 -4.717) 6.220 3.770 ( -2.853 0.693 -4.049) 5.001 3.871 ( 4.672 1.683 2.859) 5.730 3.996 ( -0.030 -0.433 -3.315) 3.343 4.197 ( 3.492 5.656 1.748) 6.873 4.300 ( -7.635 -3.966 6.277) 10.650 4.450 ( 1.266 4.669 5.370) 7.228 4.566 ( 5.326 -0.180 -0.525) 5.354 4.622 ( -1.695 -2.327 8.007) 8.509 4.808 ( 0.521 -0.079 0.980) 1.113 4.942 ( -2.429 4.709 -3.403) 6.297 4.990 ( 4.282 1.579 -1.996) 4.981 5.129 ( 2.949 -2.288 -5.612) 6.740 5.263 ( -1.775 -5.928 2.413) 6.642 5.391 ( -2.118 -1.492 1.770) 3.138 5.926 ( 4.988 4.604 -3.942) 7.850 6.043 ( -0.579 2.384 -8.224) 8.582 6.707 ( -0.006 -2.843 -0.367) 2.867 6.948 ( -9.557 -6.151 -0.484) 11.376 7.407 ( -0.084 -3.171 -3.507) 4.728 7.582 ( -1.399 -2.786 -2.212) 3.823 7.658 ( -5.831 -2.780 -4.580) 7.918 7.674 ( -2.073 3.514 -3.602) 5.442 7.805 ( 2.962 -1.232 -0.812) 3.309 7.964 ( -1.210 -5.894 -4.267) 7.377 8.063 ( -1.870 -0.317 1.616) 2.492 8.178 ( 1.031 2.212 -0.765) 2.558 8.314 ( 0.748 -1.095 1.442) 1.959 8.376 ( 2.207 -0.779 -0.851) 2.490 8.469 ( -0.733 -0.693 -0.334) 1.063 8.483 ( 1.642 2.525 0.394) 3.038 8.537 ( 1.197 -0.960 -4.538) 4.791 8.551 ( -0.101 4.555 2.424) 5.161 8.581 ( 1.800 3.386 -2.678) 4.678 8.716 ( -3.070 0.152 -5.949) 6.696 9.506 ( 8.658 8.799 3.190) 12.750 9.654 ( 3.015 8.901 1.003) 9.451 9.797 ( 1.939 4.553 7.827) 9.260 9.852 ( -1.453 4.141 4.867) 6.553 9.931 ( 1.500 4.772 5.980) 7.796 10.077 ( 6.787 7.681 4.902) 11.362 10.308 ( 7.195 3.573 -2.013) 8.282 10.474 ( 15.143 4.808 -1.270) 15.939 10.656 ( 22.609 1.072 0.454) 22.639 10.941 ( 9.074 7.853 -7.369) 14.082 11.186 ( -2.316 -0.315 -4.557) 5.121 11.271 ( -8.221 -2.570 -7.017) 11.109 11.805 ( -10.190 -7.966 7.010) 14.712 11.872 ( -9.068 -10.477 5.391) 14.868 12.009 ( -12.343 -10.606 11.146) 19.725 12.164 ( -13.277 -9.984 7.443) 18.203 12.581 ( 1.219 4.647 -2.041) 5.220 12.738 ( -8.182 -0.210 1.655) 8.350 13.024 ( 6.945 1.600 -3.491) 7.936 13.273 ( -4.364 -6.167 8.752) 11.562 13.340 ( -4.146 -6.399 13.683) 15.664 13.641 ( 0.080 -13.911 11.310) 17.929 14.317 ( 6.330 16.460 -0.786) 17.653 14.675 ( 6.327 6.818 -9.787) 13.502 14.770 ( 10.373 15.353 -2.933) 18.760 15.003 ( 4.072 5.911 -1.390) 7.311 16.046 ( 0.453 -2.152 -15.089) 15.249 16.182 ( -5.746 -2.808 -15.083) 16.382 17.401 ( 0.699 -0.589 7.290) 7.347 17.485 ( -3.233 -0.038 9.544) 10.077 17.708 ( 5.514 0.732 5.825) 8.054 17.910 ( -2.013 -1.665 13.564) 13.813 17.990 ( -0.383 1.526 10.700) 10.815 18.172 ( -9.196 2.250 0.745) 9.497 18.268 ( 5.917 -7.596 -4.750) 10.736 18.553 ( -3.148 -5.433 -5.254) 8.188 19.140 ( 21.204 -2.760 -18.727) 28.424 19.659 ( 1.472 5.815 -15.373) 16.502 19.729 ( -4.114 0.775 -17.402) 17.899 20.294 ( -6.855 7.220 -16.768) 19.501 20.624 ( 8.558 -2.104 5.638) 10.462 21.050 ( -9.106 -4.220 0.618) 10.055 22.738 ( 3.373 2.141 -3.609) 5.384 22.815 ( -0.409 0.850 -4.083) 4.190 ======================= Grid point 108 (29/55) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -4.331 -1.233 13.755) 14.473 1.475 ( -20.026 0.094 0.763) 20.041 1.551 ( 12.772 -4.405 5.498) 14.586 1.693 ( 13.759 -0.286 5.157) 14.696 2.358 ( -9.105 -5.095 2.168) 10.656 2.428 ( -1.195 0.208 -0.100) 1.218 2.463 ( 1.482 0.554 -3.437) 3.783 2.584 ( 1.118 6.071 7.276) 9.541 2.680 ( 3.600 -8.640 -1.782) 9.528 2.824 ( -0.928 -11.167 -2.837) 11.559 2.942 ( -1.352 -7.365 3.559) 8.291 3.002 ( -1.366 -6.112 4.541) 7.736 3.055 ( 3.171 7.273 -3.905) 8.843 3.143 ( 5.276 1.606 0.133) 5.516 3.447 ( -1.572 0.665 -0.740) 1.860 3.474 ( -0.106 2.690 0.116) 2.695 3.594 ( -2.317 5.669 2.747) 6.713 3.722 ( 2.818 2.288 5.542) 6.625 3.777 ( 3.268 -2.017 -0.481) 3.870 3.804 ( -5.843 4.714 3.728) 8.382 3.998 ( -0.585 1.399 -2.376) 2.818 4.164 ( -5.953 -0.125 -0.113) 5.955 4.289 ( 3.867 3.969 1.919) 5.864 4.495 ( 2.919 3.402 4.771) 6.547 4.574 ( -1.774 -1.853 4.285) 4.994 4.648 ( 1.404 -2.078 4.548) 5.194 4.783 ( -0.602 -1.523 1.589) 2.282 4.905 ( -0.909 3.434 -4.590) 5.804 5.078 ( 2.619 -2.350 -1.473) 3.815 5.144 ( -1.697 0.776 -4.746) 5.099 5.252 ( 0.684 -6.311 1.261) 6.472 5.356 ( -0.767 -1.382 2.828) 3.240 5.997 ( 0.311 3.614 -5.874) 6.904 6.020 ( -0.228 4.229 -6.383) 7.660 6.764 ( 5.587 -4.109 -0.239) 6.940 6.787 ( -5.913 -3.741 -0.143) 6.999 7.454 ( 3.870 -3.496 -3.147) 6.091 7.482 ( -4.536 -5.540 -3.152) 7.823 7.624 ( -0.225 -0.462 -5.288) 5.313 7.659 ( 1.268 3.535 -2.196) 4.351 7.886 ( 1.209 -2.077 -3.529) 4.270 7.898 ( -1.448 -0.875 0.725) 1.841 8.038 ( -0.780 -4.226 -1.017) 4.416 8.214 ( 1.518 0.498 2.289) 2.791 8.341 ( 0.600 -0.551 -1.639) 1.831 8.403 ( 1.541 -0.542 -0.198) 1.646 8.442 ( -2.042 -0.667 -0.679) 2.253 8.490 ( -0.628 1.327 0.730) 1.639 8.522 ( -2.190 3.683 -0.483) 4.312 8.561 ( 0.523 2.914 -1.118) 3.164 8.596 ( 0.442 0.508 -7.604) 7.633 8.704 ( 1.283 3.514 -3.555) 5.161 9.611 ( -3.815 8.278 1.031) 9.173 9.672 ( 6.494 5.965 3.570) 9.513 9.813 ( -3.596 7.643 2.945) 8.946 9.820 ( 0.833 5.565 7.759) 9.584 9.949 ( -1.219 3.938 9.337) 10.207 10.136 ( 2.415 15.439 4.903) 16.378 10.460 ( 0.706 -5.150 -2.000) 5.569 10.635 ( -3.330 2.709 0.035) 4.293 10.938 ( -8.064 2.182 -1.137) 8.431 11.034 ( 7.573 7.579 -3.100) 11.153 11.131 ( -0.066 -1.225 -5.587) 5.720 11.166 ( 1.671 -0.018 -5.823) 6.058 11.661 ( 0.683 -13.768 1.486) 13.865 11.741 ( -0.934 -11.009 3.032) 11.457 11.939 ( -3.115 -9.775 8.725) 13.467 11.969 ( 2.922 -8.346 14.428) 16.922 12.577 ( -3.011 4.544 0.984) 5.539 12.667 ( 2.387 5.120 1.558) 5.860 13.178 ( 6.388 -1.318 -1.657) 6.730 13.195 ( -4.341 -1.888 -1.366) 4.927 13.324 ( 3.487 -12.973 17.771) 22.277 13.613 ( -2.902 -14.480 14.358) 20.597 14.387 ( 0.930 16.903 -2.349) 17.091 14.665 ( -6.020 13.536 -4.061) 15.361 14.932 ( 5.007 7.895 -3.090) 9.846 15.040 ( -0.988 9.037 -4.063) 9.958 16.061 ( -1.863 -3.579 -16.247) 16.741 16.105 ( 1.423 -1.954 -15.328) 15.518 17.410 ( -0.492 -1.740 7.623) 7.834 17.452 ( 0.672 0.738 8.582) 8.640 17.769 ( -0.872 -0.906 9.822) 9.902 17.889 ( 1.363 3.140 12.288) 12.756 17.969 ( -2.397 -1.585 3.872) 4.822 18.073 ( -0.148 1.764 7.101) 7.318 18.388 ( 6.633 -8.677 -5.752) 12.344 18.511 ( -1.063 -6.677 -3.821) 7.766 19.332 ( -19.641 -7.078 -19.053) 28.265 19.507 ( 15.945 -10.117 -18.889) 26.709 19.935 ( 7.567 13.635 -13.690) 20.750 20.118 ( -8.382 12.187 -18.911) 24.009 20.801 ( 4.629 -4.294 4.609) 7.817 20.881 ( -3.536 -2.110 0.591) 4.160 22.791 ( -1.727 1.499 -3.805) 4.439 22.794 ( 1.697 1.526 -3.786) 4.421 ======================= Grid point 110 (30/55) ======================= q-point: (-0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -11.805 4.779 9.508) 15.894 1.254 ( -8.126 -1.676 18.056) 19.871 1.827 ( 12.182 -5.159 4.853) 14.092 2.061 ( 15.298 -0.041 1.450) 15.367 2.210 ( -1.538 -1.554 2.708) 3.481 2.413 ( -0.131 -4.146 -1.453) 4.396 2.469 ( -6.865 3.361 10.304) 12.830 2.506 ( -0.514 4.276 -0.394) 4.325 2.725 ( -1.785 -10.477 -0.754) 10.655 2.845 ( 6.052 -8.295 -2.826) 10.650 2.956 ( 1.920 0.105 -1.672) 2.548 3.065 ( 2.726 -0.965 3.437) 4.492 3.127 ( 1.525 -4.421 1.822) 5.019 3.153 ( -0.706 0.138 1.852) 1.987 3.340 ( -0.782 1.582 0.923) 1.992 3.531 ( 4.535 -0.009 1.990) 4.953 3.614 ( 2.654 4.954 -4.798) 7.390 3.650 ( -4.990 -1.339 2.252) 5.636 3.834 ( 0.663 -1.191 -6.549) 6.690 3.858 ( 1.244 5.064 6.705) 8.494 3.916 ( -4.780 2.118 -0.415) 5.245 4.075 ( -0.228 1.445 1.770) 2.296 4.353 ( 2.591 7.685 0.463) 8.123 4.524 ( -2.344 2.048 4.134) 5.174 4.558 ( -0.815 -5.021 3.100) 5.957 4.615 ( -0.816 -4.841 5.011) 7.015 4.808 ( -0.413 1.520 3.560) 3.893 4.925 ( 3.845 5.766 -2.781) 7.468 5.040 ( -5.681 1.954 -5.961) 8.463 5.091 ( -3.068 -2.915 -1.018) 4.352 5.278 ( 1.652 -6.226 -1.767) 6.680 5.380 ( 2.649 -1.281 3.992) 4.959 5.930 ( -5.006 4.419 -3.452) 7.517 6.042 ( 0.620 2.452 -8.564) 8.929 6.716 ( -0.718 -2.736 -0.357) 2.851 6.931 ( 10.326 -6.072 -0.517) 11.990 7.425 ( -0.317 -4.467 -3.311) 5.569 7.540 ( 2.622 -0.565 -2.550) 3.701 7.665 ( 3.327 1.661 -4.208) 5.615 7.702 ( 4.000 -2.118 -3.473) 5.705 7.823 ( -1.896 -0.625 -0.452) 2.047 7.914 ( -1.556 -4.917 -4.936) 7.139 8.072 ( 3.886 -0.786 0.507) 3.996 8.222 ( -0.755 -1.183 2.172) 2.586 8.296 ( -3.052 0.248 -1.498) 3.409 8.393 ( -2.733 -0.230 -1.387) 3.074 8.467 ( 0.995 -0.173 -2.181) 2.404 8.474 ( 1.188 3.525 0.141) 3.723 8.489 ( -0.697 1.153 -0.390) 1.403 8.547 ( -1.668 4.319 2.233) 5.140 8.595 ( -1.109 1.097 -2.619) 3.048 8.742 ( 2.431 -0.397 -6.523) 6.973 9.512 ( -6.153 8.251 2.742) 10.652 9.658 ( -10.331 9.753 1.447) 14.281 9.770 ( 1.824 1.870 6.855) 7.336 9.860 ( 2.897 6.812 6.191) 9.650 9.913 ( -1.991 5.747 7.395) 9.575 10.160 ( -3.728 8.693 4.201) 10.349 10.305 ( -10.077 1.532 -1.134) 10.256 10.383 ( -15.318 5.436 -0.927) 16.280 10.625 ( -19.471 -0.104 -0.752) 19.486 10.987 ( -11.111 8.243 -8.637) 16.310 11.191 ( 2.289 -0.383 -4.230) 4.825 11.280 ( 7.595 -2.149 -7.349) 10.784 11.801 ( 10.486 -10.463 3.270) 15.170 11.856 ( 7.152 -7.300 10.034) 14.322 12.009 ( 14.424 -12.442 8.734) 20.955 12.169 ( 12.547 -8.688 11.684) 19.221 12.531 ( -0.784 5.513 -1.692) 5.819 12.766 ( 6.905 -0.909 1.698) 7.168 13.064 ( -6.678 0.678 -0.670) 6.746 13.309 ( 4.956 -2.047 -1.633) 5.605 13.440 ( 8.274 -10.018 11.530) 17.371 13.544 ( -3.564 -17.094 17.728) 24.884 14.367 ( -2.462 19.738 -5.113) 20.537 14.465 ( -13.573 12.417 -1.471) 18.454 14.934 ( -10.602 9.422 -6.264) 15.505 14.965 ( -1.238 5.791 -1.081) 6.019 16.032 ( 0.207 -2.123 -15.903) 16.045 16.187 ( 5.190 -2.738 -14.627) 15.760 17.397 ( -0.424 -0.570 7.748) 7.781 17.492 ( 2.748 0.071 6.727) 7.267 17.703 ( -4.661 -0.133 10.559) 11.543 17.901 ( -0.224 0.420 7.949) 7.963 17.975 ( 2.600 0.009 12.753) 13.015 18.119 ( 3.712 0.272 3.357) 5.012 18.492 ( 0.299 -10.269 -5.473) 11.640 18.527 ( 4.825 -5.619 -5.034) 8.955 18.935 ( -19.487 5.356 -19.547) 28.116 19.749 ( -10.444 5.343 -15.873) 19.738 19.796 ( 5.605 -4.803 -16.123) 17.733 20.196 ( 8.770 9.557 -15.901) 20.520 20.669 ( -8.560 -1.581 3.856) 9.521 21.040 ( 9.915 -4.271 0.659) 10.816 22.736 ( -3.298 2.149 -3.612) 5.343 22.816 ( 0.339 0.857 -4.069) 4.172 ======================= Grid point 114 (31/55) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.158 -5.224 12.398) 13.454 1.344 ( 13.693 11.141 6.428) 18.787 1.657 ( -8.747 -7.473 5.395) 12.707 1.926 ( -13.631 4.367 -4.498) 15.003 2.222 ( 4.152 -16.201 -1.372) 16.781 2.415 ( 0.399 -0.713 -1.858) 2.030 2.466 ( 0.908 -0.707 1.503) 1.893 2.499 ( -9.622 -1.017 0.538) 9.690 2.668 ( -8.588 -5.917 -0.275) 10.432 2.699 ( 6.827 5.366 3.916) 9.526 2.909 ( -1.761 -4.549 2.257) 5.375 2.942 ( -6.570 -8.898 1.545) 11.168 3.153 ( 1.874 2.910 -4.887) 5.989 3.166 ( 1.590 14.480 5.454) 15.554 3.362 ( 1.312 -4.027 0.714) 4.295 3.531 ( 0.779 -0.651 0.393) 1.089 3.643 ( 2.833 1.655 6.966) 7.700 3.727 ( 3.906 1.870 -7.008) 8.238 3.770 ( -2.663 0.564 -2.259) 3.538 3.974 ( -0.981 -3.405 0.390) 3.564 4.000 ( 5.384 7.927 2.341) 9.865 4.114 ( 3.394 -3.833 9.206) 10.534 4.397 ( -3.057 4.956 2.634) 6.391 4.504 ( 1.818 2.744 4.998) 5.985 4.560 ( 2.325 -0.217 -0.064) 2.336 4.571 ( -0.815 -3.289 6.332) 7.181 4.791 ( -3.230 -2.260 0.714) 4.007 4.963 ( -1.584 -2.449 -3.778) 4.773 5.034 ( -1.317 2.231 -6.182) 6.703 5.100 ( 1.363 -1.268 4.620) 4.981 5.193 ( -0.805 0.155 -2.751) 2.870 5.350 ( -1.166 -1.896 2.541) 3.379 6.023 ( 4.476 4.523 -4.078) 7.558 6.088 ( 1.732 1.735 -6.641) 7.079 6.670 ( -1.188 -0.297 -0.031) 1.225 6.807 ( -6.221 -7.412 -0.254) 9.680 7.361 ( -1.360 -1.128 -3.191) 3.648 7.484 ( -5.551 -6.088 -2.487) 8.606 7.602 ( -2.565 -1.929 -6.763) 7.486 7.766 ( 0.504 -1.127 -1.344) 1.824 7.791 ( 2.438 5.707 -0.945) 6.278 7.872 ( -0.452 -2.803 -5.819) 6.474 8.042 ( -2.465 -2.430 1.755) 3.881 8.171 ( -2.811 -2.510 2.292) 4.411 8.331 ( 2.642 2.742 -2.190) 4.392 8.393 ( 0.261 1.822 -1.443) 2.339 8.449 ( -0.917 -1.445 -1.247) 2.117 8.505 ( -0.418 -1.206 -0.999) 1.621 8.545 ( 3.064 3.323 -2.454) 5.144 8.613 ( 1.967 0.531 -4.229) 4.694 8.627 ( 1.679 2.003 -1.825) 3.188 8.745 ( 0.958 1.949 -2.052) 2.988 9.693 ( 8.643 9.085 3.592) 13.044 9.811 ( 2.303 -0.554 10.067) 10.341 9.835 ( 3.683 4.960 5.018) 7.959 9.886 ( 2.027 2.208 7.203) 7.802 10.112 ( 5.277 6.629 3.262) 9.079 10.201 ( 7.250 8.855 2.477) 11.709 10.506 ( 4.868 12.544 1.586) 13.548 10.611 ( 14.792 3.402 0.883) 15.204 10.700 ( 15.701 11.115 -3.822) 19.613 11.108 ( 1.538 6.599 -5.145) 8.508 11.179 ( -1.163 -2.358 -4.573) 5.275 11.220 ( -3.229 0.315 -5.006) 5.965 11.564 ( -15.917 -15.315 3.754) 22.406 11.627 ( -9.443 -13.396 1.084) 16.425 11.807 ( -8.456 -8.800 7.908) 14.542 11.904 ( -16.174 -14.241 5.364) 22.208 12.644 ( 4.887 1.703 -0.893) 5.251 12.733 ( -2.274 -0.344 2.196) 3.180 13.079 ( 1.692 2.672 8.103) 8.698 13.215 ( -6.100 -0.588 5.716) 8.381 13.275 ( -7.517 -0.092 18.647) 20.105 13.365 ( -1.055 -12.464 12.187) 17.463 14.639 ( 6.473 14.173 -3.924) 16.067 14.713 ( 12.107 1.314 -7.718) 14.419 15.097 ( 7.176 12.010 -5.154) 14.909 15.122 ( 8.054 5.856 -2.341) 10.230 15.996 ( -1.171 -2.278 -16.427) 16.626 16.106 ( -5.086 -4.523 -15.224) 16.676 17.380 ( -1.144 -1.368 8.084) 8.279 17.473 ( -1.384 -0.943 10.218) 10.354 17.755 ( 4.727 3.223 6.061) 8.335 17.899 ( -0.616 1.428 7.093) 7.262 17.992 ( 1.818 -1.554 8.836) 9.154 18.126 ( -0.137 -2.974 1.560) 3.361 18.254 ( -10.228 1.770 -1.206) 10.450 18.396 ( -6.713 -9.873 -4.888) 12.901 19.127 ( 11.183 3.091 -14.584) 18.637 19.507 ( -13.859 -9.095 -15.728) 22.851 20.028 ( 12.462 15.767 -18.236) 27.138 20.353 ( 4.346 -1.648 -19.625) 20.168 20.637 ( 0.158 4.124 7.059) 8.177 20.924 ( -7.313 -8.356 0.846) 11.137 22.786 ( 2.613 2.501 -3.628) 5.123 22.831 ( 0.402 0.485 -3.945) 3.995 ======================= Grid point 115 (32/55) ======================= q-point: (-0.50 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -2.028 -13.804 10.547) 17.490 1.510 ( 1.200 -0.023 12.385) 12.443 1.637 ( -11.883 10.716 -3.536) 16.387 1.753 ( 16.910 7.482 -3.806) 18.879 2.207 ( -9.848 -9.311 -1.659) 13.653 2.388 ( 4.325 -13.359 -4.717) 14.813 2.416 ( 0.866 -4.906 -0.349) 4.994 2.489 ( -1.586 -0.065 -1.672) 2.306 2.590 ( 1.702 -8.255 -0.808) 8.467 2.782 ( 0.763 7.088 4.626) 8.498 2.848 ( 0.186 -4.826 2.434) 5.408 2.882 ( -3.160 -1.795 3.494) 5.042 3.184 ( -0.168 4.024 -6.852) 7.948 3.228 ( 5.715 8.256 3.867) 10.760 3.388 ( -0.764 -2.955 0.062) 3.053 3.547 ( -2.067 -1.207 -4.049) 4.704 3.680 ( -4.043 2.654 7.767) 9.150 3.722 ( 4.505 1.407 10.720) 11.713 3.773 ( -1.766 2.602 -2.654) 4.115 3.886 ( 0.382 -1.186 -2.268) 2.587 4.080 ( 1.712 6.354 4.161) 7.786 4.142 ( -3.092 0.808 3.733) 4.914 4.406 ( 2.257 4.508 4.266) 6.604 4.517 ( 1.215 0.361 5.155) 5.309 4.551 ( -0.663 -1.289 3.450) 3.742 4.591 ( -2.054 -1.872 1.065) 2.976 4.743 ( 0.608 -3.040 0.578) 3.154 4.931 ( -0.242 -1.033 -6.478) 6.564 5.040 ( 1.499 -1.491 -2.036) 2.935 5.088 ( -1.048 -5.439 6.929) 8.871 5.211 ( 0.266 1.845 -5.145) 5.472 5.336 ( -0.318 -0.180 2.357) 2.385 6.075 ( -0.014 3.637 -4.668) 5.918 6.101 ( 0.023 3.524 -5.573) 6.593 6.692 ( 3.607 -2.800 -0.116) 4.567 6.706 ( -3.697 -3.845 -0.071) 5.335 7.382 ( -1.620 -3.575 -2.885) 4.872 7.384 ( 1.628 -3.792 -3.074) 5.146 7.583 ( 0.095 -2.123 -6.986) 7.302 7.748 ( -0.048 3.091 -1.665) 3.511 7.837 ( 0.380 -1.785 -5.909) 6.185 7.895 ( -0.421 1.935 0.508) 2.044 7.988 ( -0.153 -1.266 0.424) 1.344 8.143 ( 0.054 -6.364 2.271) 6.758 8.364 ( -0.093 1.758 -3.042) 3.515 8.412 ( 1.818 0.821 -1.708) 2.626 8.429 ( -1.291 -0.415 -0.698) 1.525 8.492 ( -0.196 -1.067 -1.015) 1.486 8.590 ( 0.982 3.704 -2.730) 4.705 8.616 ( -1.814 3.105 -4.285) 5.594 8.640 ( 0.558 2.045 -3.803) 4.354 8.764 ( 0.264 2.175 -0.385) 2.225 9.789 ( 1.732 4.954 9.806) 11.122 9.829 ( -4.312 10.762 1.457) 11.685 9.845 ( 1.108 0.017 11.872) 11.923 9.916 ( 1.426 3.506 4.298) 5.727 10.142 ( 0.331 11.508 4.118) 12.227 10.359 ( 0.175 0.978 2.494) 2.684 10.569 ( 3.192 20.061 0.470) 20.319 10.719 ( -4.467 6.943 0.677) 8.284 10.976 ( -9.805 0.966 -1.870) 10.029 11.067 ( 7.926 -3.799 -5.326) 10.277 11.164 ( 1.475 1.281 -4.266) 4.692 11.227 ( 3.814 7.691 -1.151) 8.662 11.371 ( 1.032 -12.864 1.595) 13.004 11.475 ( -5.359 -13.917 1.102) 14.954 11.695 ( 1.098 -15.198 4.384) 15.856 11.738 ( 0.466 -13.878 3.663) 14.361 12.673 ( -1.676 4.226 0.671) 4.595 12.720 ( 1.240 0.501 0.812) 1.564 13.108 ( 0.307 -3.449 20.538) 20.828 13.191 ( 0.737 -2.300 16.343) 16.521 13.200 ( 2.842 1.133 -0.391) 3.084 13.331 ( -3.142 -11.519 13.343) 17.905 14.714 ( 1.569 13.433 -5.575) 14.629 14.810 ( -2.328 3.896 -6.509) 7.935 15.172 ( 0.315 12.556 -3.683) 13.089 15.220 ( 0.384 8.271 -3.565) 9.015 15.985 ( -0.785 -3.767 -16.862) 17.295 16.041 ( 0.573 -3.974 -15.947) 16.444 17.364 ( -0.068 -2.605 8.497) 8.888 17.460 ( 0.137 0.131 10.561) 10.562 17.800 ( -0.995 3.550 5.797) 6.870 17.921 ( 2.451 1.464 4.437) 5.276 17.995 ( -3.925 3.772 5.978) 8.085 18.086 ( 0.981 -0.216 5.283) 5.378 18.225 ( 5.370 -7.627 -2.443) 9.642 18.297 ( -3.012 -13.444 -2.818) 14.063 19.265 ( -10.460 -0.843 -15.035) 18.335 19.330 ( 9.555 -6.840 -14.455) 18.628 20.215 ( 3.754 13.745 -16.700) 21.953 20.313 ( -4.713 7.482 -20.581) 22.400 20.721 ( 3.606 -3.619 5.850) 7.767 20.788 ( -2.587 -6.944 1.206) 7.508 22.824 ( -1.075 1.548 -3.778) 4.222 22.825 ( 1.066 1.439 -3.765) 4.169 ======================= Grid point 125 (33/55) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 0.000 10.645) 10.645 1.505 ( 0.000 0.000 11.658) 11.658 1.784 ( 0.000 0.000 -5.518) 5.518 1.964 ( -0.000 0.000 -7.002) 7.002 2.078 ( 0.000 -0.000 -2.312) 2.312 2.078 ( 0.000 0.000 -2.312) 2.312 2.402 ( 0.000 0.000 -5.720) 5.720 2.493 ( 0.000 0.000 0.364) 0.364 2.493 ( 0.000 0.000 0.364) 0.364 2.775 ( 0.000 0.000 0.215) 0.215 2.880 ( 0.000 0.000 4.349) 4.349 2.880 ( 0.000 0.000 4.349) 4.349 3.224 ( 0.000 0.000 -6.561) 6.561 3.356 ( -0.000 0.000 0.619) 0.619 3.356 ( 0.000 0.000 0.619) 0.619 3.487 ( 0.000 0.000 -0.550) 0.550 3.710 ( 0.000 0.000 7.981) 7.981 3.768 ( -0.000 0.000 14.063) 14.063 3.814 ( 0.000 -0.000 -2.066) 2.066 3.814 ( 0.000 0.000 -2.066) 2.066 4.164 ( 0.000 0.000 2.398) 2.398 4.164 ( 0.000 0.000 2.398) 2.398 4.435 ( 0.000 0.000 10.033) 10.033 4.496 ( 0.000 0.000 4.687) 4.687 4.579 ( 0.000 -0.000 -0.312) 0.312 4.579 ( 0.000 0.000 -0.312) 0.312 4.692 ( 0.000 0.000 1.517) 1.517 4.904 ( 0.000 0.000 -7.734) 7.734 5.022 ( 0.000 0.000 -4.684) 4.684 5.033 ( 0.000 0.000 12.060) 12.060 5.236 ( 0.000 0.000 -4.520) 4.520 5.338 ( 0.000 0.000 1.743) 1.743 6.114 ( 0.000 0.000 -4.175) 4.175 6.138 ( 0.000 0.000 -5.276) 5.276 6.664 ( 0.000 0.000 -0.192) 0.192 6.664 ( 0.000 0.000 -0.192) 0.192 7.344 ( 0.000 0.000 -2.964) 2.964 7.344 ( 0.000 0.000 -2.964) 2.964 7.561 ( 0.000 0.000 -7.435) 7.435 7.762 ( 0.000 0.000 -4.106) 4.106 7.825 ( 0.000 0.000 -3.473) 3.473 7.976 ( 0.000 0.000 0.878) 0.878 7.976 ( 0.000 0.000 0.878) 0.878 8.024 ( -0.000 -0.000 -0.162) 0.162 8.380 ( 0.000 0.000 -3.571) 3.571 8.428 ( 0.000 0.000 -0.722) 0.722 8.428 ( 0.000 0.000 -0.722) 0.722 8.472 ( 0.000 0.000 -2.275) 2.275 8.644 ( 0.000 -0.000 1.420) 1.420 8.651 ( -0.000 0.000 -6.589) 6.589 8.651 ( 0.000 0.000 -6.589) 6.589 8.783 ( 0.000 0.000 1.066) 1.066 9.837 ( 0.000 0.000 13.643) 13.643 9.837 ( 0.000 0.000 13.643) 13.643 9.945 ( 0.000 0.000 0.654) 0.654 9.958 ( 0.000 0.000 2.575) 2.575 10.257 ( 0.000 0.000 4.490) 4.490 10.410 ( 0.000 0.000 1.653) 1.653 10.779 ( 0.000 0.000 2.478) 2.478 10.889 ( 0.000 -0.000 2.732) 2.732 10.977 ( 0.000 0.000 -4.234) 4.234 10.977 ( 0.000 0.000 -4.234) 4.234 11.194 ( 0.000 0.000 0.262) 0.262 11.194 ( 0.000 0.000 0.262) 0.262 11.328 ( 0.000 -0.000 -1.695) 1.695 11.428 ( 0.000 0.000 1.445) 1.445 11.428 ( 0.000 0.000 1.445) 1.445 11.534 ( -0.000 -0.000 -3.202) 3.202 12.718 ( 0.000 0.000 -0.201) 0.201 12.718 ( 0.000 0.000 -0.201) 0.201 13.082 ( 0.000 0.000 31.564) 31.564 13.154 ( 0.000 0.000 29.995) 29.995 13.222 ( 0.000 0.000 -1.554) 1.554 13.222 ( 0.000 0.000 -1.554) 1.554 14.849 ( 0.000 0.000 -6.469) 6.469 14.849 ( 0.000 0.000 -6.469) 6.469 15.310 ( 0.000 0.000 -3.387) 3.387 15.310 ( 0.000 0.000 -3.387) 3.387 15.941 ( 0.000 0.000 -17.441) 17.441 15.992 ( 0.000 0.000 -16.949) 16.949 17.334 ( 0.000 0.000 8.840) 8.840 17.460 ( 0.000 0.000 11.336) 11.336 17.841 ( 0.000 0.000 3.805) 3.805 18.003 ( 0.000 -0.000 2.021) 2.021 18.071 ( -0.000 0.000 -0.645) 0.645 18.071 ( 0.000 0.000 -0.645) 0.645 18.088 ( 0.000 -0.000 1.491) 1.491 18.118 ( 0.000 -0.000 7.175) 7.175 19.262 ( 0.000 0.000 -13.448) 13.448 19.262 ( 0.000 0.000 -13.448) 13.448 20.389 ( 0.000 0.000 -22.997) 22.997 20.391 ( 0.000 0.000 -21.733) 21.733 20.680 ( 0.000 0.000 7.155) 7.155 20.680 ( 0.000 0.000 7.155) 7.155 22.840 ( 0.000 0.000 -3.764) 3.764 22.840 ( 0.000 0.000 -3.764) 3.764 ======================= Grid point 147 (34/55) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 -0.000 22.673) 22.673 1.545 ( 0.000 0.000 22.673) 22.673 2.094 ( 0.000 0.000 4.115) 4.115 2.094 ( 0.000 0.000 4.115) 4.115 2.418 ( 0.000 0.000 30.761) 30.761 2.463 ( 0.000 0.000 -5.013) 5.013 2.463 ( 0.000 0.000 -5.013) 5.013 2.849 ( 0.000 -0.000 -8.128) 8.128 2.849 ( 0.000 0.000 -8.128) 8.128 2.931 ( 0.000 0.000 1.913) 1.913 3.006 ( 0.000 0.000 6.039) 6.039 3.102 ( 0.000 -0.000 -0.044) 0.044 3.286 ( 0.000 0.000 -4.338) 4.338 3.286 ( 0.000 -0.000 -4.338) 4.338 3.380 ( 0.000 0.000 10.755) 10.755 3.401 ( 0.000 0.000 -5.985) 5.985 3.401 ( 0.000 0.000 -5.985) 5.985 3.504 ( 0.000 0.000 -1.377) 1.377 3.740 ( 0.000 -0.000 -12.810) 12.810 4.105 ( 0.000 0.000 7.753) 7.753 4.148 ( 0.000 0.000 -0.944) 0.944 4.148 ( 0.000 0.000 -0.944) 0.944 4.329 ( 0.000 -0.000 -11.611) 11.611 4.372 ( -0.000 -0.000 8.197) 8.197 4.387 ( 0.000 0.000 3.438) 3.438 4.387 ( -0.000 0.000 3.438) 3.438 4.857 ( -0.000 0.000 4.065) 4.065 4.857 ( 0.000 0.000 4.065) 4.065 5.064 ( -0.000 0.000 3.367) 3.367 5.064 ( -0.000 0.000 3.367) 3.367 5.161 ( 0.000 0.000 -9.269) 9.269 5.580 ( 0.000 0.000 5.947) 5.947 5.760 ( 0.000 0.000 1.769) 1.769 5.775 ( 0.000 0.000 -15.720) 15.720 6.778 ( 0.000 -0.000 -1.600) 1.600 7.300 ( 0.000 0.000 -3.254) 3.254 7.495 ( -0.000 0.000 -2.201) 2.201 7.495 ( 0.000 0.000 -2.201) 2.201 7.526 ( 0.000 0.000 -0.578) 0.578 7.682 ( -0.000 0.000 -5.907) 5.907 7.682 ( 0.000 0.000 -5.907) 5.907 7.993 ( 0.000 0.000 2.049) 2.049 8.115 ( -0.000 0.000 -3.824) 3.824 8.210 ( 0.000 0.000 -1.646) 1.646 8.386 ( -0.000 0.000 2.684) 2.684 8.386 ( 0.000 0.000 2.684) 2.684 8.438 ( -0.000 0.000 -0.210) 0.210 8.448 ( 0.000 0.000 1.634) 1.634 8.509 ( -0.000 0.000 4.024) 4.024 8.509 ( 0.000 0.000 4.024) 4.024 8.612 ( 0.000 0.000 0.591) 0.591 8.820 ( 0.000 0.000 -5.151) 5.151 9.250 ( 0.000 -0.000 5.637) 5.637 9.250 ( -0.000 0.000 5.637) 5.637 9.659 ( 0.000 0.000 -4.599) 4.599 9.659 ( 0.000 0.000 -4.599) 4.599 9.851 ( 0.000 0.000 -2.678) 2.678 9.851 ( -0.000 -0.000 -2.678) 2.678 10.150 ( 0.000 -0.000 -0.883) 0.883 10.150 ( 0.000 0.000 -0.883) 0.883 10.181 ( 0.000 0.000 10.309) 10.309 10.360 ( 0.000 0.000 7.499) 7.499 11.137 ( 0.000 0.000 -4.862) 4.862 11.313 ( 0.000 0.000 -10.704) 10.704 12.339 ( 0.000 0.000 3.275) 3.275 12.339 ( 0.000 0.000 3.275) 3.275 12.493 ( -0.000 0.000 24.818) 24.818 12.521 ( 0.000 -0.000 -2.730) 2.730 12.521 ( 0.000 0.000 -2.730) 2.730 13.118 ( 0.000 0.000 -2.200) 2.200 13.180 ( 0.000 0.000 0.638) 0.638 13.617 ( 0.000 0.000 -5.097) 5.097 13.781 ( 0.000 -0.000 2.923) 2.923 13.781 ( 0.000 0.000 2.923) 2.923 13.978 ( 0.000 0.000 -1.742) 1.742 13.978 ( 0.000 0.000 -1.742) 1.742 14.190 ( -0.000 0.000 19.946) 19.946 14.987 ( -0.000 0.000 9.899) 9.899 15.796 ( -0.000 0.000 -17.678) 17.678 16.049 ( 0.000 0.000 -16.931) 16.931 17.518 ( 0.000 0.000 5.969) 5.969 17.688 ( 0.000 0.000 6.112) 6.112 17.736 ( 0.000 -0.000 8.786) 8.786 17.736 ( -0.000 0.000 8.786) 8.786 18.396 ( 0.000 -0.000 8.122) 8.122 18.396 ( 0.000 0.000 8.122) 8.122 18.481 ( -0.000 0.000 6.124) 6.124 18.481 ( 0.000 0.000 6.124) 6.124 18.531 ( 0.000 0.000 -6.275) 6.275 18.865 ( 0.000 0.000 -7.307) 7.307 20.002 ( -0.000 0.000 -20.585) 20.585 20.002 ( -0.000 0.000 -20.585) 20.585 20.543 ( 0.000 0.000 10.425) 10.425 21.264 ( 0.000 0.000 -3.096) 3.096 22.554 ( 0.000 0.000 -2.379) 2.379 22.707 ( 0.000 0.000 -5.747) 5.747 ======================= Grid point 148 (35/55) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -5.906 -0.553 21.908) 22.697 1.586 ( 4.111 1.324 21.458) 21.888 2.074 ( -3.184 -2.373 4.612) 6.086 2.128 ( 2.733 1.690 2.699) 4.196 2.393 ( -7.254 -0.511 -4.004) 8.302 2.450 ( 0.021 0.210 -0.258) 0.333 2.554 ( 8.615 -0.184 20.159) 21.923 2.677 ( -12.513 3.022 -0.448) 12.881 2.764 ( -4.021 -3.554 -5.994) 8.045 2.916 ( -2.604 1.101 -0.298) 2.843 3.002 ( -3.192 10.510 -4.980) 12.060 3.075 ( -0.606 -9.786 1.793) 9.967 3.243 ( -3.643 -1.269 3.033) 4.907 3.275 ( -2.673 -0.820 0.450) 2.832 3.349 ( 1.249 -3.632 -6.655) 7.683 3.386 ( 0.478 4.037 -3.780) 5.551 3.508 ( 2.444 2.607 -1.819) 4.010 3.598 ( 10.092 -2.871 1.080) 10.548 3.704 ( -3.391 -0.186 -11.717) 12.199 3.981 ( -7.472 -0.008 10.079) 12.546 4.050 ( -6.792 0.759 5.556) 8.808 4.160 ( -0.902 1.053 -0.817) 1.610 4.286 ( 0.354 0.558 -0.035) 0.662 4.393 ( 7.127 0.189 -2.770) 7.648 4.527 ( 7.508 -1.293 -1.453) 7.756 4.592 ( 11.676 0.409 1.537) 11.783 4.826 ( -2.810 2.115 3.248) 4.787 4.894 ( 1.650 -3.130 2.854) 4.546 5.010 ( -4.522 0.643 2.564) 5.238 5.062 ( 0.606 -0.113 1.206) 1.355 5.226 ( 5.070 0.468 -4.761) 6.971 5.558 ( -2.222 -0.152 5.677) 6.099 5.779 ( 1.689 -0.128 0.490) 1.763 5.786 ( 1.075 0.078 -14.407) 14.447 6.748 ( -2.335 -0.050 -1.369) 2.707 7.192 ( -9.360 0.282 -2.359) 9.657 7.444 ( -4.093 -0.614 -1.387) 4.365 7.511 ( 1.140 0.345 -2.002) 2.329 7.557 ( 2.266 0.102 -3.312) 4.014 7.687 ( -0.751 -0.017 -5.746) 5.795 7.732 ( 3.630 -0.562 -5.171) 6.343 7.977 ( -1.203 3.845 1.252) 4.219 8.056 ( -3.277 -3.378 -3.359) 5.782 8.195 ( -1.100 -0.113 -2.008) 2.293 8.347 ( -6.487 -0.494 2.632) 7.018 8.410 ( 1.799 3.727 2.100) 4.641 8.444 ( 0.295 -0.703 0.364) 0.845 8.460 ( 3.860 -2.053 2.165) 4.878 8.510 ( 0.009 -0.296 3.088) 3.102 8.533 ( 1.603 -0.378 2.751) 3.206 8.585 ( -2.582 0.670 0.538) 2.721 8.724 ( -6.106 -0.224 -5.612) 8.297 9.336 ( 6.185 -1.242 4.331) 7.653 9.403 ( 12.629 1.207 4.983) 13.631 9.733 ( 5.671 0.468 -4.900) 7.509 9.735 ( 2.934 -0.855 0.661) 3.127 9.894 ( 6.925 -0.850 -1.938) 7.241 10.000 ( 14.216 2.673 -0.455) 14.472 10.146 ( 1.371 -4.229 1.233) 4.614 10.216 ( 3.109 1.614 8.290) 9.000 10.307 ( 14.918 1.847 -1.185) 15.078 10.431 ( 8.445 -0.526 0.930) 8.512 11.126 ( -1.128 -0.109 -5.017) 5.144 11.261 ( -5.020 -0.062 -10.191) 11.361 12.218 ( -11.358 2.009 2.656) 11.836 12.294 ( -8.923 0.028 8.096) 12.049 12.409 ( 2.106 -0.406 2.217) 3.085 12.542 ( -1.249 -1.945 0.297) 2.331 12.608 ( 0.799 0.575 13.561) 13.596 12.934 ( -12.973 -0.977 -0.869) 13.039 13.038 ( -11.545 -0.540 -1.920) 11.716 13.407 ( -10.337 -0.250 -4.286) 11.193 13.782 ( -0.029 1.840 6.840) 7.083 13.972 ( 11.001 2.148 4.645) 12.133 14.005 ( 5.332 -5.926 4.462) 9.135 14.200 ( 9.162 12.158 10.064) 18.249 14.322 ( 16.304 -8.983 -2.818) 18.827 14.980 ( -0.913 0.087 7.867) 7.921 15.766 ( -2.588 0.338 -17.841) 18.030 16.003 ( -4.515 -0.064 -17.053) 17.641 17.524 ( 0.670 -0.000 6.195) 6.231 17.659 ( -1.551 3.703 6.141) 7.337 17.771 ( 3.749 -7.556 7.037) 10.985 17.905 ( 13.105 3.970 5.893) 14.907 18.321 ( -6.186 -3.197 0.411) 6.976 18.388 ( -2.553 0.887 18.014) 18.216 18.437 ( -2.953 -6.133 7.939) 10.458 18.480 ( 3.720 8.842 -0.484) 9.605 18.524 ( -1.273 0.471 -4.992) 5.173 19.032 ( 13.926 -1.022 -9.568) 16.927 19.855 ( -13.419 -2.894 -19.023) 23.459 19.951 ( -5.039 3.068 -19.734) 20.597 20.618 ( 6.344 -0.301 7.876) 10.117 21.217 ( -4.775 0.045 -2.382) 5.336 22.582 ( 2.743 0.013 -2.509) 3.718 22.713 ( 0.499 -0.005 -5.366) 5.389 ======================= Grid point 149 (36/55) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 1.932 1.482 15.747) 15.934 1.698 ( 6.781 1.187 17.793) 19.079 1.895 ( -14.359 -1.634 2.401) 14.650 2.112 ( -7.290 -5.486 6.102) 10.976 2.296 ( 0.527 2.220 -0.384) 2.314 2.442 ( -3.255 3.115 -1.320) 4.695 2.482 ( -2.514 3.377 -1.896) 4.617 2.631 ( -1.595 -1.567 1.291) 2.582 2.775 ( 2.775 -1.295 2.497) 3.951 2.873 ( -1.388 5.769 -1.380) 6.092 2.914 ( -2.780 2.396 -2.604) 4.500 3.078 ( -1.317 -8.350 1.056) 8.519 3.186 ( -2.210 -3.283 3.786) 5.477 3.253 ( -1.146 0.078 5.040) 5.169 3.303 ( 0.087 -1.505 -7.178) 7.334 3.441 ( 3.347 2.244 -4.715) 6.202 3.538 ( -2.522 3.513 -1.736) 4.660 3.614 ( -3.575 -1.213 -7.259) 8.182 3.786 ( 8.689 -5.855 3.735) 11.124 3.918 ( 1.110 0.036 7.390) 7.473 3.983 ( 0.093 2.855 4.676) 5.480 4.117 ( -3.442 2.151 2.383) 4.707 4.337 ( 3.827 4.648 1.157) 6.131 4.499 ( 0.647 -2.953 -1.249) 3.271 4.630 ( 4.716 -3.474 1.359) 6.013 4.744 ( -0.368 5.503 1.763) 5.790 4.796 ( 2.931 -0.628 -1.400) 3.308 4.868 ( -3.301 -2.855 3.311) 5.478 4.964 ( 1.362 0.498 -0.796) 1.654 5.083 ( 0.351 -0.845 -1.269) 1.565 5.321 ( 4.700 1.260 0.392) 4.882 5.499 ( -3.765 -0.603 5.063) 6.338 5.811 ( 1.218 0.550 -10.714) 10.797 5.812 ( 1.366 -0.690 -3.381) 3.711 6.727 ( 1.086 -0.356 -0.935) 1.477 6.988 ( -10.731 0.812 -1.192) 10.827 7.394 ( -0.346 -1.208 -3.077) 3.324 7.530 ( -0.128 2.289 -1.203) 2.589 7.552 ( -2.644 -0.858 -5.216) 5.910 7.631 ( -3.867 -1.014 -3.462) 5.288 7.794 ( 3.638 0.545 -1.817) 4.103 7.967 ( -1.403 2.726 -2.782) 4.140 8.043 ( 1.874 -1.495 -0.855) 2.545 8.178 ( -1.261 -2.166 -1.673) 3.014 8.258 ( -0.115 -0.042 -1.180) 1.186 8.439 ( 0.032 0.578 1.150) 1.288 8.448 ( 0.152 1.918 -0.261) 1.942 8.476 ( -1.872 1.085 -0.539) 2.230 8.511 ( -2.074 1.870 -1.201) 3.039 8.538 ( 0.788 -3.736 2.978) 4.842 8.568 ( 1.623 -0.982 2.816) 3.395 8.637 ( -2.929 0.206 -1.886) 3.490 9.459 ( 6.556 -0.739 2.013) 6.898 9.617 ( 7.746 -0.677 2.494) 8.166 9.704 ( -3.655 -0.030 -0.506) 3.690 9.800 ( -0.407 2.251 1.291) 2.627 10.108 ( 9.792 -0.902 7.359) 12.282 10.177 ( 2.287 -3.037 8.648) 9.447 10.303 ( 11.821 -2.230 2.043) 12.201 10.360 ( 16.000 4.878 -0.576) 16.737 10.641 ( 17.281 1.514 -0.079) 17.348 10.710 ( 17.011 -0.037 -8.256) 18.909 11.088 ( -3.113 -0.858 -5.937) 6.759 11.130 ( -8.165 0.250 -8.947) 12.116 11.965 ( -12.365 -0.642 1.766) 12.507 12.073 ( -12.794 2.432 1.931) 13.165 12.334 ( -13.584 0.770 7.584) 15.577 12.469 ( -13.178 -0.745 3.838) 13.746 12.509 ( 5.702 -1.078 6.935) 9.042 12.806 ( -9.294 -1.387 5.910) 11.101 12.925 ( 8.273 -3.219 -6.070) 10.754 13.266 ( -6.624 1.077 -4.773) 8.236 13.811 ( 3.545 1.371 13.059) 13.601 14.000 ( -2.745 1.627 15.358) 15.686 14.232 ( 11.387 -3.420 1.534) 11.988 14.355 ( 6.622 7.795 6.512) 12.126 14.641 ( 13.685 -6.470 -5.592) 16.137 14.941 ( -3.381 0.728 2.904) 4.516 15.726 ( -0.596 1.497 -19.000) 19.068 15.889 ( -6.757 -0.600 -17.791) 19.041 17.545 ( 1.466 -0.129 6.780) 6.938 17.623 ( -2.117 2.394 6.988) 7.684 17.879 ( 7.112 -5.988 6.325) 11.245 18.095 ( 4.549 6.163 8.517) 11.455 18.208 ( -5.476 -0.811 4.457) 7.107 18.296 ( -5.549 -2.333 18.981) 19.913 18.397 ( -0.504 -8.167 -2.717) 8.622 18.471 ( -2.943 2.105 -6.275) 7.244 18.718 ( 19.094 10.568 -8.057) 23.263 19.325 ( 15.199 -3.291 -12.319) 19.839 19.534 ( -18.922 -5.390 -18.225) 26.819 19.814 ( -9.074 5.075 -17.464) 20.324 20.758 ( 7.838 -0.777 5.016) 9.338 21.088 ( -8.118 0.303 -0.436) 8.135 22.646 ( 3.378 0.054 -2.958) 4.490 22.719 ( -0.122 -0.034 -4.552) 4.553 ======================= Grid point 150 (37/55) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -12.721 -4.143 6.917) 15.061 1.564 ( 12.721 4.143 6.917) 15.061 1.910 ( -10.873 -4.146 13.089) 17.513 1.910 ( 10.873 4.146 13.089) 17.513 2.350 ( -3.920 -0.015 -3.285) 5.114 2.350 ( 3.920 0.015 -3.285) 5.114 2.549 ( -4.425 -6.843 -1.795) 8.345 2.549 ( 4.425 6.843 -1.795) 8.345 2.817 ( -0.829 -9.364 0.033) 9.401 2.817 ( 0.829 9.364 0.033) 9.401 2.985 ( -4.659 -8.188 -0.494) 9.434 2.985 ( 4.659 8.188 -0.494) 9.434 3.191 ( 2.437 -1.692 3.857) 4.865 3.191 ( -2.437 1.692 3.857) 4.865 3.403 ( -1.449 -1.512 -2.630) 3.361 3.403 ( 1.449 1.512 -2.630) 3.361 3.545 ( -2.317 -5.504 -5.125) 7.869 3.545 ( 2.317 5.504 -5.125) 7.869 3.926 ( 3.390 -4.496 3.468) 6.614 3.926 ( -3.390 4.496 3.468) 6.614 4.027 ( -3.888 -4.536 5.933) 8.420 4.027 ( 3.888 4.536 5.933) 8.420 4.428 ( -5.210 -6.164 1.779) 8.264 4.428 ( 5.210 6.164 1.779) 8.264 4.711 ( 2.092 -5.109 2.378) 6.011 4.711 ( -2.092 5.109 2.378) 6.011 4.822 ( -1.061 -1.327 -0.165) 1.707 4.822 ( 1.061 1.327 -0.165) 1.707 5.042 ( -4.385 -0.520 -3.058) 5.371 5.042 ( 4.385 0.520 -3.058) 5.371 5.415 ( -4.152 -1.942 3.947) 6.049 5.415 ( 4.152 1.942 3.947) 6.049 5.825 ( -0.110 -0.712 -7.172) 7.208 5.825 ( 0.110 0.712 -7.172) 7.208 6.808 ( -7.081 0.721 -0.755) 7.158 6.808 ( 7.081 -0.721 -0.755) 7.158 7.439 ( -4.221 1.029 -4.247) 6.075 7.439 ( 4.221 -1.029 -4.247) 6.075 7.573 ( -2.038 -1.322 -1.879) 3.072 7.573 ( 2.038 1.322 -1.879) 3.072 7.886 ( -4.342 -3.468 -1.467) 5.748 7.886 ( 4.342 3.468 -1.467) 5.748 8.116 ( -4.199 -5.215 -0.926) 6.759 8.116 ( 4.199 5.215 -0.926) 6.759 8.347 ( -5.905 -1.942 -4.871) 7.898 8.347 ( 5.905 1.942 -4.871) 7.898 8.454 ( 0.556 -0.705 -0.089) 0.902 8.454 ( -0.556 0.705 -0.089) 0.902 8.526 ( -1.684 -4.147 2.089) 4.940 8.526 ( 1.684 4.147 2.089) 4.940 8.599 ( 0.494 -5.311 1.568) 5.560 8.599 ( -0.494 5.311 1.568) 5.560 9.586 ( -5.656 -2.775 0.721) 6.342 9.586 ( 5.656 2.775 0.721) 6.342 9.747 ( -2.482 -3.051 1.104) 4.085 9.747 ( 2.482 3.051 1.104) 4.085 10.188 ( -0.599 -1.226 12.063) 12.140 10.188 ( 0.599 1.226 12.063) 12.140 10.536 ( 0.976 -5.617 -1.543) 5.906 10.536 ( -0.976 5.617 -1.543) 5.906 10.885 ( -3.849 -0.702 -3.376) 5.168 10.885 ( 3.849 0.702 -3.376) 5.168 11.016 ( -3.072 -0.414 -7.316) 7.946 11.016 ( 3.072 0.414 -7.316) 7.946 11.864 ( 1.135 -2.140 1.372) 2.784 11.864 ( -1.135 2.140 1.372) 2.784 12.240 ( -4.432 -5.007 2.996) 7.327 12.240 ( 4.432 5.007 2.996) 7.327 12.649 ( -6.960 -0.926 8.338) 10.900 12.649 ( 6.960 0.926 8.338) 10.900 13.110 ( -8.825 2.122 -5.544) 10.636 13.110 ( 8.825 -2.122 -5.544) 10.636 13.908 ( -0.883 -10.711 15.830) 19.133 13.908 ( 0.883 10.711 15.830) 19.133 14.391 ( 0.778 -11.530 4.458) 12.386 14.391 ( -0.778 11.530 4.458) 12.386 14.839 ( -3.343 0.187 -2.266) 4.043 14.839 ( 3.343 -0.187 -2.266) 4.043 15.768 ( -4.682 -1.814 -19.125) 19.773 15.768 ( 4.682 1.814 -19.125) 19.773 17.581 ( -0.355 -1.507 7.203) 7.367 17.581 ( 0.355 1.507 7.203) 7.367 18.033 ( 1.170 -2.226 7.715) 8.115 18.033 ( -1.170 2.226 7.715) 8.115 18.201 ( -3.608 -4.574 13.138) 14.372 18.201 ( 3.608 4.574 13.138) 14.372 18.418 ( 2.258 -5.319 -5.728) 8.136 18.418 ( -2.258 5.319 -5.728) 8.136 19.133 ( -21.739 -8.063 -16.464) 28.437 19.133 ( 21.739 8.063 -16.464) 28.437 19.601 ( -7.089 1.243 -14.576) 16.256 19.601 ( 7.089 -1.243 -14.576) 16.256 20.920 ( -8.632 0.559 2.211) 8.928 20.920 ( 8.632 -0.559 2.211) 8.928 22.700 ( -1.935 -0.067 -3.688) 4.165 22.700 ( 1.935 0.067 -3.688) 4.165 ======================= Grid point 155 (38/55) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -2.796 -2.316 21.703) 22.005 1.563 ( 1.494 -1.330 18.481) 18.589 2.026 ( -5.404 -2.279 3.310) 6.735 2.165 ( -0.688 -0.012 2.788) 2.872 2.344 ( -4.912 -3.517 -2.426) 6.510 2.441 ( -0.617 -1.102 -3.862) 4.063 2.582 ( -0.648 -8.159 10.984) 13.698 2.629 ( -0.019 -1.467 3.167) 3.491 2.719 ( -5.748 -0.723 -1.979) 6.122 2.863 ( -0.205 -4.902 1.961) 5.284 2.918 ( 1.533 -0.039 -1.372) 2.058 3.174 ( -9.902 -0.737 -4.446) 10.879 3.190 ( -4.947 -1.437 5.137) 7.275 3.249 ( -2.534 -5.319 1.990) 6.219 3.304 ( 3.538 5.723 -5.516) 8.700 3.415 ( 2.978 -1.328 -2.590) 4.164 3.460 ( -0.631 -0.837 -8.416) 8.481 3.659 ( -1.001 -0.502 -7.610) 7.692 3.719 ( 3.923 6.979 1.329) 8.115 3.954 ( -1.563 -1.715 11.809) 12.035 4.043 ( -0.805 -1.933 7.635) 7.917 4.168 ( 3.725 0.151 0.907) 3.836 4.377 ( 7.867 -1.298 -1.366) 8.090 4.397 ( 1.136 8.460 -3.219) 9.122 4.543 ( 0.451 3.420 -0.793) 3.539 4.695 ( 7.810 6.964 -1.944) 10.643 4.793 ( -1.369 -4.312 5.866) 7.408 4.904 ( -2.141 3.293 0.782) 4.005 5.002 ( -0.765 -3.620 -0.838) 3.793 5.051 ( -1.349 0.458 1.937) 2.405 5.239 ( 2.605 1.281 -1.137) 3.118 5.527 ( -2.957 -2.601 4.372) 5.884 5.803 ( 2.257 2.486 -2.949) 4.469 5.820 ( 2.719 2.664 -10.054) 10.750 6.721 ( -2.242 -2.047 -1.137) 3.242 7.104 ( -7.566 -8.319 -1.665) 11.367 7.397 ( -4.012 -2.983 -1.752) 5.298 7.521 ( 0.637 -0.076 -2.227) 2.318 7.589 ( 1.764 1.756 -4.204) 4.885 7.700 ( -0.620 -0.378 -3.358) 3.435 7.730 ( -0.389 1.466 -6.051) 6.238 7.898 ( -2.181 -7.734 -0.192) 8.038 8.070 ( -0.722 2.719 -3.051) 4.150 8.175 ( -1.931 -1.567 -0.976) 2.671 8.341 ( -2.663 -0.384 1.353) 3.012 8.378 ( 0.802 -2.988 3.044) 4.340 8.437 ( 0.562 -0.586 0.325) 0.875 8.485 ( 0.381 1.498 0.741) 1.714 8.517 ( -1.707 -1.205 -0.006) 2.089 8.550 ( 1.764 3.277 2.482) 4.473 8.602 ( 2.068 0.370 2.672) 3.399 8.672 ( -3.468 -2.547 -5.381) 6.889 9.434 ( 5.169 8.240 3.603) 10.373 9.516 ( 12.463 8.975 4.376) 15.969 9.791 ( 6.860 5.069 -3.299) 9.146 9.866 ( 5.069 10.182 2.695) 11.689 9.956 ( 1.855 8.120 0.268) 8.333 10.019 ( 11.464 0.140 1.360) 11.545 10.205 ( 2.977 8.003 3.524) 9.237 10.301 ( 1.233 9.034 3.894) 9.915 10.344 ( 13.291 0.885 2.857) 13.623 10.518 ( 9.746 10.961 -6.617) 16.091 11.119 ( -0.875 -0.437 -5.011) 5.105 11.221 ( -4.082 -3.974 -9.867) 11.394 12.107 ( -7.437 -13.778 2.384) 15.837 12.173 ( -11.546 -7.720 5.311) 14.870 12.455 ( -11.723 -7.778 4.955) 14.916 12.479 ( 4.797 1.869 1.557) 5.378 12.561 ( -6.767 -7.419 11.248) 15.077 12.855 ( -4.769 -0.725 -3.915) 6.212 12.968 ( -5.930 -4.247 0.551) 7.315 13.350 ( -4.393 -4.306 -3.597) 7.126 13.775 ( 2.515 -2.971 9.995) 10.726 13.962 ( -4.510 0.960 20.926) 21.428 14.155 ( 11.893 10.480 -0.000) 15.852 14.244 ( 13.070 4.047 -1.633) 13.779 14.512 ( 9.913 17.731 -3.386) 20.594 14.985 ( 0.509 0.202 5.866) 5.892 15.739 ( -1.862 -2.999 -18.072) 18.414 15.967 ( -3.915 -3.653 -17.212) 18.025 17.527 ( 0.348 0.306 6.352) 6.369 17.655 ( 2.626 -3.743 4.467) 6.392 17.793 ( -3.699 8.630 9.625) 13.446 17.980 ( 9.163 2.508 3.168) 10.014 18.270 ( -7.559 -0.953 -5.171) 9.208 18.310 ( -4.646 -5.154 9.706) 11.931 18.395 ( -2.077 -0.886 20.932) 21.053 18.498 ( -2.056 -3.030 -5.778) 6.841 18.600 ( 11.625 3.359 -0.202) 12.103 19.155 ( 10.260 12.921 -12.154) 20.492 19.701 ( -14.209 -10.665 -17.412) 24.876 19.966 ( 0.573 -3.285 -20.832) 21.097 20.655 ( 3.262 4.095 7.381) 9.049 21.172 ( -4.446 -4.615 -1.770) 6.648 22.610 ( 2.605 2.564 -2.618) 4.496 22.720 ( 0.675 0.695 -5.044) 5.137 ======================= Grid point 156 (39/55) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 4.157 2.135 15.129) 15.834 1.638 ( 5.660 -7.051 12.387) 15.336 1.850 ( -14.075 -1.468 2.883) 14.442 1.967 ( -11.841 -8.819 6.181) 16.006 2.356 ( 2.136 2.521 -1.201) 3.516 2.424 ( -1.118 -4.840 -3.974) 6.362 2.485 ( -6.549 -3.521 -3.191) 8.091 2.652 ( 4.412 -1.230 0.994) 4.686 2.700 ( -3.669 -3.084 6.673) 8.216 2.810 ( -4.167 -8.506 -0.099) 9.473 2.976 ( -1.215 -0.027 -3.176) 3.400 3.013 ( 2.600 -0.220 0.987) 2.789 3.119 ( -3.576 1.695 4.761) 6.191 3.167 ( -4.493 -6.282 3.134) 8.335 3.345 ( 1.835 5.671 -6.546) 8.853 3.465 ( 1.397 -0.512 0.096) 1.491 3.513 ( 4.668 -4.311 -10.006) 11.852 3.598 ( -4.049 1.757 -7.750) 8.919 3.808 ( 4.698 5.626 8.818) 11.467 3.967 ( 3.129 5.190 7.392) 9.558 4.056 ( 1.946 2.402 7.762) 8.355 4.233 ( 0.789 7.981 0.434) 8.031 4.402 ( -2.189 -1.828 3.266) 4.336 4.495 ( 1.789 4.154 -2.566) 5.200 4.566 ( 4.601 -1.683 1.493) 5.121 4.770 ( -0.957 -5.110 5.319) 7.437 4.794 ( -0.104 -0.043 -2.126) 2.129 4.868 ( -0.559 4.956 -0.545) 5.017 4.969 ( 0.071 -0.974 -2.070) 2.289 5.044 ( 0.237 -1.882 -2.816) 3.396 5.308 ( 3.728 -1.801 4.054) 5.794 5.462 ( -3.347 -2.329 4.123) 5.798 5.850 ( 2.086 4.061 -3.921) 6.018 5.869 ( 1.949 4.348 -9.155) 10.320 6.695 ( 0.425 -2.373 -0.730) 2.519 6.936 ( -9.027 -5.722 -0.703) 10.711 7.344 ( -0.576 -2.978 -2.799) 4.127 7.526 ( -1.654 -1.805 -4.891) 5.469 7.545 ( -4.773 -3.458 -2.870) 6.556 7.639 ( -2.227 3.796 -2.216) 4.928 7.777 ( 3.084 -2.913 -1.919) 4.656 7.885 ( 0.371 -5.719 -3.180) 6.554 8.101 ( 1.320 2.451 1.508) 3.166 8.114 ( -1.810 -1.065 -3.446) 4.035 8.314 ( 0.809 3.609 -1.127) 3.866 8.398 ( 0.524 -4.830 1.412) 5.059 8.449 ( 0.353 -1.075 -0.642) 1.301 8.467 ( -1.420 -1.463 -0.362) 2.070 8.488 ( -1.997 0.713 -4.321) 4.813 8.541 ( -1.953 -1.365 0.531) 2.441 8.611 ( -0.200 4.906 2.749) 5.627 8.674 ( 2.265 3.253 0.929) 4.071 9.553 ( 6.992 9.152 1.944) 11.680 9.688 ( 2.706 8.759 1.941) 9.370 9.850 ( -0.776 11.851 -0.653) 11.894 9.950 ( 3.588 8.808 6.308) 11.413 10.087 ( 8.684 -0.087 5.136) 10.089 10.190 ( 7.193 5.387 7.561) 11.744 10.299 ( 3.949 3.308 1.438) 5.349 10.465 ( 14.978 5.913 0.743) 16.120 10.667 ( 20.117 0.952 0.651) 20.150 10.793 ( 15.168 7.810 -7.869) 18.788 11.081 ( -4.010 0.407 -6.458) 7.613 11.114 ( -6.293 -1.972 -8.156) 10.489 11.866 ( -15.921 -8.420 1.944) 18.115 11.948 ( -11.336 -14.745 1.969) 18.703 12.168 ( -13.358 -14.524 4.196) 20.174 12.319 ( -14.968 -13.254 6.138) 20.914 12.577 ( 5.115 5.726 2.213) 7.991 12.803 ( -4.449 -0.271 4.538) 6.361 12.931 ( 5.168 4.577 -4.558) 8.272 13.270 ( -4.055 -0.763 -2.357) 4.752 13.798 ( -1.653 -0.225 23.871) 23.929 13.951 ( 2.991 -9.146 20.265) 22.433 14.321 ( 4.682 13.906 1.370) 14.737 14.500 ( 10.763 2.963 -7.652) 13.534 14.711 ( 10.337 14.011 -2.966) 17.663 14.989 ( -0.320 3.831 0.310) 3.857 15.716 ( 0.038 -2.661 -18.235) 18.429 15.855 ( -7.151 -2.864 -18.105) 19.676 17.538 ( 0.753 -0.446 6.670) 6.728 17.668 ( -2.838 0.038 8.686) 9.138 17.805 ( 6.260 0.856 3.179) 7.073 18.080 ( -0.161 -7.321 2.122) 7.624 18.204 ( -2.176 -2.720 5.650) 6.637 18.230 ( 1.241 -1.789 3.498) 4.120 18.312 ( -5.848 1.560 17.733) 18.737 18.453 ( -2.189 -4.573 -4.753) 6.950 18.880 ( 16.159 4.024 -7.384) 18.216 19.373 ( -6.571 -3.023 -14.300) 16.025 19.395 ( 1.332 5.038 -16.578) 17.378 19.919 ( -5.710 3.717 -20.563) 21.662 20.744 ( 5.930 -0.201 5.919) 8.381 21.054 ( -7.286 -3.727 -0.085) 8.185 22.670 ( 3.144 2.158 -3.001) 4.853 22.730 ( 0.103 1.105 -4.335) 4.475 ======================= Grid point 157 (40/55) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -9.177 -0.623 3.819) 9.960 1.635 ( 8.375 -0.658 5.552) 10.069 1.757 ( -5.318 -6.553 15.977) 18.069 1.863 ( 10.609 -6.949 9.859) 16.063 2.318 ( -6.748 -6.115 -4.633) 10.217 2.397 ( -1.383 -7.374 -4.213) 8.605 2.407 ( -0.597 4.099 -1.452) 4.389 2.630 ( 0.046 -4.919 -3.185) 5.860 2.710 ( -0.320 4.445 2.072) 4.914 2.794 ( 1.531 -10.418 0.757) 10.558 2.956 ( -1.265 0.952 0.943) 1.843 3.028 ( -0.796 -10.610 0.272) 10.644 3.089 ( 1.652 -0.676 3.581) 4.002 3.173 ( 4.209 4.976 1.575) 6.705 3.397 ( 3.038 0.647 -4.469) 5.442 3.462 ( -1.698 -2.834 -0.743) 3.386 3.503 ( -5.476 5.612 -5.548) 9.606 3.604 ( 3.958 1.769 -9.978) 10.879 3.911 ( 5.310 3.782 8.316) 10.567 4.026 ( 0.148 6.596 5.481) 8.578 4.039 ( -5.347 2.084 12.002) 13.304 4.188 ( -2.573 8.014 2.861) 8.890 4.351 ( -1.189 0.115 3.654) 3.845 4.538 ( 3.291 4.071 -0.928) 5.316 4.610 ( -1.402 -4.430 -0.236) 4.652 4.741 ( -2.767 -3.655 2.946) 5.449 4.799 ( 3.121 -1.190 0.049) 3.340 4.841 ( -0.700 1.654 -0.177) 1.804 5.011 ( -0.911 -2.645 -3.553) 4.522 5.046 ( 2.163 0.970 -5.107) 5.630 5.347 ( -1.397 -3.702 6.966) 8.012 5.422 ( 0.740 -0.899 3.953) 4.121 5.873 ( 0.210 4.922 -6.773) 8.375 5.888 ( -0.048 4.820 -6.707) 8.260 6.757 ( 5.481 -3.735 -0.455) 6.649 6.781 ( -5.842 -3.422 -0.508) 6.790 7.387 ( 4.777 -3.200 -3.504) 6.733 7.410 ( -5.024 -4.029 -3.824) 7.489 7.537 ( 0.216 -3.053 -3.030) 4.306 7.626 ( 0.826 4.115 -1.564) 4.479 7.790 ( -1.317 -5.206 -5.331) 7.566 7.919 ( 0.668 -0.541 1.124) 1.414 8.027 ( -1.654 -2.978 -0.352) 3.425 8.181 ( 2.155 0.906 -3.382) 4.111 8.339 ( 0.009 1.520 -0.357) 1.561 8.392 ( 0.733 -0.783 -2.236) 2.480 8.437 ( -1.371 0.291 -2.134) 2.553 8.446 ( -1.599 -1.061 0.186) 1.928 8.476 ( 1.670 0.193 -3.035) 3.469 8.516 ( -0.183 -2.593 0.300) 2.617 8.612 ( 0.259 4.305 3.420) 5.504 8.700 ( 0.119 4.743 1.514) 4.980 9.636 ( -2.356 8.297 1.616) 8.775 9.707 ( 4.211 8.511 0.692) 9.521 9.845 ( -1.435 11.556 1.051) 11.692 9.949 ( -0.849 13.446 4.824) 14.310 10.179 ( 0.731 0.385 12.586) 12.613 10.257 ( 1.750 8.125 7.819) 11.411 10.430 ( 1.011 -4.552 -0.955) 4.760 10.645 ( -2.282 5.335 0.915) 5.874 10.899 ( -7.467 1.111 -4.906) 9.003 10.957 ( 2.625 5.763 -4.157) 7.576 11.009 ( -3.328 -0.388 -7.404) 8.127 11.042 ( 6.186 3.404 -4.890) 8.589 11.693 ( 2.193 -13.332 1.681) 13.616 11.782 ( -1.854 -11.214 1.636) 11.484 12.021 ( 0.053 -14.961 0.201) 14.962 12.148 ( 0.292 -13.608 4.233) 14.254 12.655 ( -2.995 1.953 6.385) 7.317 12.726 ( 3.230 4.235 4.568) 7.016 13.086 ( 8.650 0.357 -5.882) 10.467 13.172 ( -6.408 2.570 -2.273) 7.269 13.759 ( -1.930 -3.358 24.731) 25.033 13.987 ( 0.310 -7.393 22.412) 23.601 14.354 ( -1.233 11.910 -0.800) 12.000 14.594 ( -1.805 7.406 -2.402) 7.992 14.874 ( 5.173 7.278 -2.828) 9.366 14.972 ( -1.407 9.457 -2.557) 9.897 15.706 ( -4.316 -4.184 -19.968) 20.853 15.771 ( 3.055 -1.853 -18.385) 18.729 17.549 ( 0.086 -1.428 6.643) 6.795 17.615 ( -1.695 1.497 7.732) 8.056 17.940 ( 5.893 -4.084 6.433) 9.633 18.040 ( -3.151 -4.512 3.437) 6.488 18.160 ( -3.412 0.181 13.067) 13.507 18.227 ( 2.233 -4.041 4.071) 6.155 18.320 ( 4.664 -0.768 5.541) 7.284 18.420 ( -1.317 -5.603 -5.094) 7.686 19.016 ( -17.595 -1.893 -12.490) 21.661 19.196 ( 14.402 -2.894 -12.376) 19.208 19.625 ( 10.747 8.263 -17.318) 21.993 19.747 ( -11.059 8.101 -18.775) 23.247 20.880 ( 5.916 -2.799 3.378) 7.365 20.909 ( -5.449 -2.176 1.939) 6.179 22.716 ( -1.503 1.611 -3.570) 4.195 22.718 ( 1.485 1.635 -3.628) 4.247 ======================= Grid point 159 (41/55) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -0.214 1.148 13.604) 13.654 1.606 ( -5.194 -6.807 17.218) 19.229 1.898 ( 11.731 -1.839 3.147) 12.285 2.137 ( 8.272 -5.869 5.208) 11.401 2.218 ( 4.243 -5.234 -0.156) 6.739 2.397 ( 0.715 -0.568 -0.799) 1.213 2.422 ( 2.773 -1.672 -2.870) 4.327 2.642 ( -0.463 -6.515 -5.344) 8.439 2.696 ( 0.605 2.089 1.462) 2.621 2.815 ( 1.446 -2.601 0.939) 3.120 2.934 ( -0.967 2.718 3.223) 4.325 3.082 ( 5.755 -14.035 -3.608) 15.592 3.154 ( 4.235 -4.266 4.634) 7.590 3.238 ( 0.007 5.804 2.006) 6.141 3.356 ( -5.399 2.793 0.029) 6.079 3.424 ( -1.152 -0.594 -10.271) 10.353 3.475 ( 1.284 -0.794 -2.154) 2.631 3.638 ( -0.351 1.266 -9.656) 9.745 3.882 ( -7.555 1.586 11.142) 13.555 3.956 ( -2.465 5.031 6.092) 8.276 4.008 ( 0.978 4.171 7.928) 9.012 4.171 ( -0.056 6.480 5.302) 8.372 4.355 ( 0.977 6.485 -0.264) 6.564 4.525 ( -4.142 -2.348 -4.527) 6.570 4.621 ( -2.362 -1.792 4.001) 4.979 4.696 ( 2.651 -1.508 1.301) 3.316 4.817 ( -3.394 1.132 -1.232) 3.784 4.892 ( 5.982 0.197 -1.298) 6.125 4.960 ( -2.733 -0.161 -1.528) 3.135 5.073 ( -0.495 -1.547 -1.685) 2.341 5.285 ( -3.406 -1.141 4.583) 5.823 5.470 ( 3.072 -2.845 4.111) 5.868 5.854 ( -2.167 4.142 -6.869) 8.309 5.868 ( -1.911 4.220 -6.174) 7.719 6.705 ( -1.125 -2.330 -0.689) 2.678 6.918 ( 9.754 -5.549 -0.833) 11.253 7.361 ( 0.036 -3.745 -2.826) 4.692 7.493 ( 3.818 -1.680 -2.025) 4.637 7.563 ( 3.261 -2.164 -5.496) 6.747 7.661 ( 2.348 3.427 -1.153) 4.312 7.768 ( -0.509 -2.052 -6.236) 6.584 7.847 ( -4.281 -6.026 -0.054) 7.392 8.085 ( 3.947 0.954 0.745) 4.129 8.161 ( -2.647 -1.156 -4.996) 5.771 8.327 ( -0.303 3.083 1.859) 3.613 8.387 ( -1.995 -2.561 0.889) 3.366 8.427 ( 0.317 -0.449 -1.132) 1.259 8.465 ( 3.343 -0.163 -0.619) 3.404 8.494 ( 0.230 -0.739 -0.672) 1.025 8.546 ( 2.677 -1.474 -2.694) 4.074 8.614 ( -0.505 3.191 3.758) 4.956 8.679 ( -1.917 3.532 -0.025) 4.019 9.558 ( -4.787 8.021 2.061) 9.565 9.694 ( -7.307 8.728 2.029) 11.562 9.831 ( 0.652 8.748 0.779) 8.807 9.955 ( 0.944 16.603 3.936) 17.089 10.111 ( -8.334 -0.317 9.916) 12.957 10.229 ( -12.520 -2.255 1.719) 12.838 10.318 ( -2.486 6.179 4.609) 8.099 10.403 ( -12.228 8.498 2.829) 15.157 10.612 ( -19.112 -1.357 -0.844) 19.179 10.802 ( -14.997 8.485 -10.444) 20.149 11.103 ( 5.059 -1.220 -5.855) 7.834 11.111 ( 3.835 0.155 -8.327) 9.168 11.841 ( 11.353 -10.785 1.564) 15.737 11.952 ( 14.466 -11.404 2.068) 18.537 12.187 ( 14.377 -12.270 6.344) 19.938 12.320 ( 14.581 -15.210 3.548) 21.367 12.548 ( -5.047 3.746 3.630) 7.258 12.835 ( 4.593 0.045 5.484) 7.153 13.019 ( -8.239 4.391 -3.495) 9.969 13.243 ( 6.927 -1.097 -4.444) 8.303 13.733 ( 0.050 -1.692 17.522) 17.604 13.982 ( -0.603 -7.590 24.620) 25.771 14.282 ( -5.471 13.136 -3.420) 14.635 14.453 ( -11.389 8.725 0.832) 14.371 14.813 ( -11.443 9.186 -5.836) 15.792 14.976 ( 1.273 4.557 2.461) 5.333 15.678 ( 1.959 -2.833 -20.074) 20.368 15.870 ( 5.810 -2.778 -17.496) 18.643 17.538 ( -0.845 -0.627 6.659) 6.742 17.612 ( 1.029 0.996 5.425) 5.611 17.945 ( -6.000 -2.808 13.000) 14.590 17.998 ( -0.506 -0.892 2.388) 2.599 18.165 ( 5.380 -2.870 7.158) 9.403 18.320 ( 2.998 -3.570 5.255) 7.025 18.384 ( -1.828 -5.023 4.428) 6.941 18.413 ( 4.683 -4.519 -5.223) 8.344 18.714 ( -11.113 10.106 -3.639) 15.455 19.434 ( -4.446 0.580 -15.824) 16.447 19.489 ( 1.384 -2.054 -15.155) 15.356 19.840 ( 9.012 6.031 -19.922) 22.682 20.763 ( -6.618 -0.219 5.105) 8.361 21.046 ( 7.917 -3.786 0.061) 8.776 22.668 ( -3.078 2.163 -2.971) 4.793 22.731 ( -0.165 1.108 -4.350) 4.492 ======================= Grid point 163 (42/55) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -2.006 -7.503 9.509) 12.278 1.502 ( 6.112 4.146 9.579) 12.096 1.807 ( -7.318 -6.683 8.655) 13.158 1.886 ( -14.014 4.815 0.780) 14.839 2.195 ( 1.236 -16.214 -0.743) 16.278 2.332 ( -6.153 -5.313 -5.859) 10.021 2.441 ( 2.428 -0.607 -1.577) 2.958 2.524 ( -8.362 -5.986 0.177) 10.285 2.653 ( -5.912 -2.800 0.665) 6.576 2.804 ( 0.222 6.232 1.968) 6.539 2.867 ( -2.823 -8.313 -5.837) 10.542 2.982 ( 1.578 -2.386 4.440) 5.282 3.105 ( -1.081 -0.033 1.423) 1.788 3.288 ( -1.086 9.700 4.343) 10.683 3.376 ( 1.926 -3.255 -1.356) 4.018 3.402 ( -1.006 -1.406 -7.956) 8.142 3.555 ( 7.280 4.402 -7.218) 11.157 3.671 ( 1.002 4.645 -6.128) 7.754 3.911 ( 2.726 4.767 14.044) 15.079 4.061 ( 4.161 0.189 6.364) 7.606 4.087 ( 3.553 4.777 6.922) 9.130 4.291 ( 2.167 -4.171 8.427) 9.650 4.422 ( -3.316 6.570 -0.939) 7.418 4.510 ( 6.846 -1.014 -2.209) 7.264 4.611 ( -2.366 2.990 1.644) 4.152 4.651 ( -0.366 -5.891 0.620) 5.935 4.789 ( -4.560 -1.513 0.284) 4.813 4.885 ( -1.288 -3.584 -2.179) 4.388 4.950 ( -0.161 1.697 -2.333) 2.889 5.065 ( 1.284 2.273 -5.826) 6.384 5.287 ( 0.745 -0.043 9.467) 9.496 5.423 ( -1.514 -1.486 4.679) 5.137 5.935 ( 3.528 3.887 -4.924) 7.197 5.945 ( 3.235 3.028 -7.634) 8.827 6.664 ( -1.032 -0.193 -0.465) 1.148 6.801 ( -6.039 -7.222 -0.358) 9.421 7.302 ( -1.370 -0.789 -2.637) 3.074 7.435 ( -5.583 -6.683 -2.448) 9.046 7.487 ( -2.684 -1.860 -4.363) 5.450 7.672 ( -2.641 -2.682 -7.569) 8.454 7.780 ( -0.381 6.067 -0.282) 6.086 7.809 ( 5.600 -2.162 -0.704) 6.044 8.070 ( -3.107 -2.786 1.040) 4.301 8.145 ( -0.798 -0.330 -4.111) 4.201 8.328 ( -0.538 -0.475 1.725) 1.869 8.379 ( 0.377 2.154 -0.011) 2.187 8.427 ( 0.059 -1.289 -0.754) 1.494 8.450 ( -0.168 0.004 -3.136) 3.140 8.507 ( 0.695 0.796 -4.690) 4.807 8.521 ( -0.605 -0.653 -1.030) 1.361 8.667 ( 1.624 1.192 3.500) 4.038 8.743 ( 2.778 3.057 0.717) 4.192 9.736 ( 9.383 8.329 1.663) 12.656 9.871 ( 6.129 6.648 1.973) 9.255 10.009 ( 6.925 2.631 7.145) 10.292 10.085 ( -1.085 4.659 10.551) 11.585 10.186 ( 1.063 12.956 1.518) 13.088 10.240 ( 10.883 0.247 5.471) 12.183 10.559 ( 5.213 13.343 3.258) 14.691 10.619 ( 7.644 15.137 -1.974) 17.072 10.657 ( 21.868 -1.338 1.388) 21.953 10.976 ( 6.580 8.775 -8.032) 13.594 11.044 ( -3.628 -4.443 -8.906) 10.593 11.133 ( 1.319 5.033 -4.175) 6.671 11.627 ( -12.960 -16.161 1.768) 20.791 11.638 ( -15.015 -13.639 1.366) 20.330 11.907 ( -16.451 -10.998 3.091) 20.028 11.983 ( -15.959 -19.394 2.042) 25.199 12.647 ( 5.399 2.239 1.409) 6.012 12.796 ( -3.665 -0.987 3.748) 5.334 13.068 ( 1.913 7.836 -3.136) 8.654 13.226 ( -0.819 -4.038 -2.371) 4.754 13.765 ( 2.567 -3.323 26.419) 26.750 13.839 ( -5.090 -0.981 30.737) 31.171 14.563 ( 11.924 4.639 -5.565) 13.953 14.584 ( 4.546 9.864 -2.648) 11.179 14.987 ( 9.016 10.962 -6.297) 15.527 15.080 ( 4.574 5.931 -1.935) 7.736 15.638 ( -0.832 -4.389 -19.871) 20.367 15.776 ( -6.636 -4.983 -18.189) 19.992 17.527 ( -0.563 -0.687 6.979) 7.035 17.637 ( 0.766 -1.398 6.224) 6.425 17.884 ( -1.067 3.805 5.744) 6.972 17.969 ( -1.626 -3.212 -0.399) 3.622 18.093 ( -5.136 -2.315 2.911) 6.341 18.252 ( -0.378 -1.801 4.475) 4.838 18.303 ( -5.594 -8.325 -2.844) 10.426 18.349 ( -1.266 1.318 15.907) 16.012 18.929 ( 10.513 3.037 -5.798) 12.384 19.236 ( -11.633 -6.505 -11.765) 17.778 19.649 ( 9.859 13.893 -19.814) 26.130 19.931 ( 1.815 -2.459 -22.702) 22.906 20.765 ( 1.178 2.608 5.811) 6.478 20.951 ( -5.638 -6.442 1.509) 8.693 22.717 ( 2.478 2.385 -3.129) 4.650 22.752 ( 0.726 0.802 -3.890) 4.038 ======================= Grid point 164 (43/55) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -1.035 -11.194 7.666) 13.607 1.613 ( -7.290 5.858 0.092) 9.352 1.741 ( 1.254 -3.051 8.516) 9.133 1.783 ( 13.129 4.345 10.693) 17.481 2.131 ( -10.611 -10.528 -4.913) 15.734 2.255 ( 2.642 -9.687 -6.932) 12.201 2.404 ( 0.081 -11.009 -1.370) 11.094 2.487 ( -0.349 1.270 0.858) 1.572 2.605 ( 2.441 -7.431 1.540) 7.972 2.775 ( -0.391 -4.388 -6.884) 8.173 2.911 ( 2.020 2.734 4.720) 5.816 2.947 ( -3.876 1.450 3.564) 5.462 3.106 ( 0.302 1.593 -1.014) 1.912 3.298 ( 3.319 4.943 2.125) 6.322 3.385 ( -0.792 -1.242 -8.475) 8.602 3.405 ( -0.592 -2.049 -0.013) 2.133 3.643 ( -3.529 8.020 -4.409) 9.809 3.684 ( 3.888 4.999 -6.698) 9.219 3.991 ( 4.527 1.536 12.520) 13.401 4.030 ( -5.901 0.272 12.606) 13.922 4.164 ( 1.347 5.136 3.656) 6.447 4.235 ( -1.539 -1.667 6.644) 7.020 4.459 ( 2.724 8.026 1.216) 8.563 4.561 ( 0.291 -0.311 -1.351) 1.416 4.562 ( -3.750 -2.341 -2.599) 5.128 4.658 ( -0.419 -2.585 2.196) 3.418 4.734 ( 1.769 -4.799 0.529) 5.142 4.856 ( -0.425 -0.923 0.294) 1.058 4.965 ( 0.456 -1.244 -3.104) 3.374 5.085 ( 0.216 1.986 -7.367) 7.633 5.294 ( -0.197 -1.490 10.848) 10.951 5.410 ( -0.036 -0.078 5.356) 5.357 5.973 ( 0.167 4.425 -6.242) 7.653 5.978 ( -0.121 3.842 -6.334) 7.409 6.688 ( 3.450 -2.885 -0.298) 4.507 6.701 ( -3.555 -3.927 -0.389) 5.311 7.325 ( 3.515 -2.823 -2.672) 5.241 7.330 ( -3.529 -3.422 -2.439) 5.488 7.466 ( 0.112 -3.359 -4.267) 5.432 7.642 ( -0.061 -3.079 -7.952) 8.528 7.777 ( 0.584 4.172 -0.755) 4.279 7.904 ( -1.574 0.665 0.207) 1.721 7.996 ( 0.782 -0.870 0.277) 1.202 8.137 ( -0.015 -5.973 -2.860) 6.622 8.332 ( 0.178 -0.817 0.486) 0.967 8.387 ( 0.646 1.632 -0.599) 1.855 8.426 ( -0.469 -0.726 0.114) 0.872 8.453 ( 0.047 -0.937 -3.160) 3.296 8.512 ( 0.230 2.569 -3.231) 4.134 8.516 ( -0.273 2.224 -3.959) 4.549 8.678 ( -0.142 2.079 3.517) 4.088 8.774 ( 0.069 2.701 0.739) 2.801 9.853 ( -1.941 11.417 2.000) 11.752 9.896 ( 1.679 9.747 2.212) 10.135 10.055 ( -1.956 6.321 8.809) 11.018 10.100 ( 2.594 2.389 11.547) 12.074 10.231 ( 1.593 6.988 5.533) 9.055 10.375 ( -0.992 -0.835 -0.100) 1.300 10.593 ( 1.785 23.117 1.517) 23.236 10.757 ( -1.633 6.360 2.918) 7.186 10.892 ( -6.138 -1.670 -7.302) 9.684 10.973 ( -1.064 -3.045 -4.678) 5.682 11.081 ( 3.223 6.725 -2.970) 8.027 11.186 ( 4.001 10.095 -3.173) 11.313 11.402 ( 0.487 -14.635 1.521) 14.722 11.497 ( -3.101 -15.536 1.081) 15.879 11.718 ( 3.293 -15.426 -0.909) 15.799 11.790 ( -1.853 -21.558 1.646) 21.700 12.704 ( -3.048 2.332 2.421) 4.538 12.749 ( 2.873 -1.345 2.322) 3.931 13.132 ( 4.670 3.564 -4.276) 7.266 13.187 ( -3.850 -0.683 -1.778) 4.295 13.747 ( -1.508 0.685 32.333) 32.375 13.829 ( 0.950 -5.912 30.260) 30.847 14.615 ( -0.793 11.135 -3.983) 11.853 14.691 ( 0.302 3.435 -5.081) 6.141 15.082 ( -0.660 12.340 -5.816) 13.658 15.157 ( 2.066 8.243 -2.846) 8.962 15.617 ( -3.020 -4.544 -20.755) 21.460 15.693 ( 1.952 -5.870 -19.210) 20.181 17.519 ( -0.050 -1.734 7.307) 7.510 17.632 ( -0.625 0.238 6.827) 6.860 17.893 ( 1.105 -0.966 2.495) 2.895 17.958 ( -1.209 -2.548 0.552) 2.874 18.079 ( 5.797 -3.997 -2.536) 7.484 18.176 ( -5.702 -6.673 2.146) 9.036 18.258 ( 0.578 -3.664 7.609) 8.465 18.354 ( 0.746 0.731 13.364) 13.405 19.035 ( -7.762 2.178 -8.336) 11.597 19.107 ( 7.104 -4.405 -8.194) 11.705 19.816 ( 5.165 8.907 -22.285) 24.549 19.883 ( -5.280 5.378 -22.518) 23.746 20.826 ( 3.815 -2.325 4.600) 6.412 20.846 ( -3.587 -3.669 3.507) 6.215 22.751 ( -0.885 1.625 -3.428) 3.895 22.752 ( 0.880 1.537 -3.458) 3.885 ======================= Grid point 174 (44/55) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 0.000 9.832) 9.832 1.655 ( 0.000 0.000 0.241) 0.241 1.784 ( -0.000 -0.000 6.623) 6.623 1.924 ( -0.000 0.000 6.103) 6.103 1.999 ( 0.000 -0.000 -4.664) 4.664 1.999 ( 0.000 0.000 -4.664) 4.664 2.307 ( 0.000 0.000 -3.750) 3.750 2.526 ( 0.000 -0.000 2.156) 2.156 2.526 ( 0.000 0.000 2.156) 2.156 2.693 ( 0.000 0.000 -8.836) 8.836 2.970 ( 0.000 -0.000 4.670) 4.670 2.970 ( 0.000 0.000 4.670) 4.670 3.123 ( 0.000 0.000 -3.584) 3.584 3.326 ( -0.000 -0.000 -11.345) 11.345 3.390 ( 0.000 0.000 2.151) 2.151 3.390 ( 0.000 0.000 2.151) 2.151 3.741 ( -0.000 0.000 -4.635) 4.635 3.741 ( 0.000 0.000 -4.635) 4.635 3.973 ( 0.000 -0.000 14.451) 14.451 4.052 ( -0.000 0.000 14.393) 14.393 4.212 ( 0.000 0.000 2.313) 2.313 4.212 ( 0.000 0.000 2.313) 2.313 4.502 ( 0.000 0.000 -4.388) 4.388 4.578 ( 0.000 -0.000 0.074) 0.074 4.578 ( 0.000 0.000 0.074) 0.074 4.631 ( 0.000 0.000 8.928) 8.928 4.661 ( 0.000 0.000 -4.077) 4.077 4.835 ( 0.000 0.000 1.214) 1.214 4.959 ( 0.000 0.000 -2.389) 2.389 5.102 ( 0.000 0.000 -7.131) 7.131 5.284 ( 0.000 0.000 11.435) 11.435 5.412 ( 0.000 0.000 5.919) 5.919 6.017 ( 0.000 0.000 -6.915) 6.915 6.021 ( 0.000 0.000 -5.382) 5.382 6.658 ( 0.000 0.000 -0.422) 0.422 6.658 ( 0.000 0.000 -0.422) 0.422 7.294 ( 0.000 0.000 -2.002) 2.002 7.294 ( 0.000 0.000 -2.002) 2.002 7.431 ( -0.000 0.000 -5.116) 5.116 7.605 ( 0.000 0.000 -9.109) 9.109 7.821 ( 0.000 0.000 0.793) 0.793 7.987 ( 0.000 -0.000 0.276) 0.276 7.987 ( 0.000 0.000 0.276) 0.276 7.997 ( -0.000 0.000 -3.077) 3.077 8.328 ( 0.000 0.000 -1.081) 1.081 8.420 ( 0.000 -0.000 -0.091) 0.091 8.420 ( 0.000 0.000 -0.091) 0.091 8.428 ( -0.000 0.000 -2.184) 2.184 8.542 ( 0.000 0.000 -4.540) 4.540 8.542 ( 0.000 0.000 -4.540) 4.540 8.695 ( 0.000 0.000 3.414) 3.414 8.801 ( 0.000 0.000 0.564) 0.564 9.980 ( 0.000 0.000 2.719) 2.719 10.013 ( 0.000 0.000 2.766) 2.766 10.101 ( 0.000 -0.000 13.161) 13.161 10.101 ( 0.000 0.000 13.161) 13.161 10.328 ( 0.000 0.000 2.430) 2.430 10.407 ( 0.000 0.000 -1.459) 1.459 10.862 ( -0.000 -0.000 -7.376) 7.376 10.862 ( 0.000 -0.000 -7.376) 7.376 10.863 ( -0.000 0.000 5.565) 5.565 10.948 ( 0.000 0.000 3.167) 3.167 11.209 ( 0.000 0.000 1.090) 1.090 11.209 ( 0.000 0.000 1.090) 1.090 11.295 ( 0.000 0.000 -1.694) 1.694 11.441 ( 0.000 0.000 -5.839) 5.839 11.448 ( -0.000 -0.000 0.542) 0.542 11.448 ( -0.000 0.000 0.542) 0.542 12.728 ( 0.000 0.000 1.283) 1.283 12.728 ( 0.000 0.000 1.283) 1.283 13.174 ( 0.000 0.000 -3.258) 3.258 13.174 ( 0.000 0.000 -3.258) 3.258 13.747 ( 0.000 0.000 35.425) 35.425 13.783 ( 0.000 0.000 33.538) 33.538 14.728 ( 0.000 0.000 -5.448) 5.448 14.728 ( 0.000 0.000 -5.448) 5.448 15.246 ( -0.000 0.000 -2.993) 2.993 15.246 ( 0.000 0.000 -2.993) 2.993 15.557 ( 0.000 0.000 -22.014) 22.014 15.608 ( 0.000 0.000 -22.545) 22.545 17.497 ( 0.000 0.000 7.787) 7.787 17.632 ( 0.000 0.000 6.081) 6.081 17.880 ( 0.000 0.000 -0.776) 0.776 17.966 ( 0.000 0.000 -3.507) 3.507 18.049 ( 0.000 0.000 -1.445) 1.445 18.049 ( 0.000 0.000 -1.445) 1.445 18.233 ( 0.000 0.000 14.070) 14.070 18.366 ( 0.000 0.000 15.516) 15.516 19.061 ( 0.000 0.000 -7.109) 7.109 19.061 ( 0.000 0.000 -7.109) 7.109 19.908 ( 0.000 0.000 -25.233) 25.233 19.941 ( 0.000 0.000 -23.517) 23.517 20.802 ( 0.000 0.000 5.192) 5.192 20.802 ( 0.000 0.000 5.192) 5.192 22.768 ( 0.000 0.000 -3.374) 3.374 22.768 ( 0.000 0.000 -3.374) 3.374 ======================= Grid point 196 (45/55) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 0.000 0.000 12.415) 12.415 1.905 ( -0.000 0.000 12.415) 12.415 2.144 ( 0.000 0.000 -0.029) 0.029 2.144 ( 0.000 0.000 -0.029) 0.029 2.428 ( -0.000 0.000 2.785) 2.785 2.428 ( 0.000 -0.000 2.785) 2.785 2.654 ( -0.000 0.000 -10.625) 10.625 2.654 ( 0.000 0.000 -10.625) 10.625 2.865 ( 0.000 0.000 13.748) 13.748 2.985 ( -0.000 0.000 3.356) 3.356 3.074 ( 0.000 0.000 -2.719) 2.719 3.076 ( 0.000 0.000 0.606) 0.606 3.221 ( 0.000 0.000 -1.596) 1.596 3.221 ( -0.000 0.000 -1.596) 1.596 3.320 ( 0.000 -0.000 -2.331) 2.331 3.320 ( -0.000 0.000 -2.331) 2.331 3.450 ( 0.000 0.000 -2.898) 2.898 3.599 ( -0.000 0.000 -2.360) 2.360 3.630 ( 0.000 0.000 13.133) 13.133 4.061 ( 0.000 0.000 -12.667) 12.667 4.136 ( 0.000 0.000 -0.260) 0.260 4.136 ( 0.000 -0.000 -0.260) 0.260 4.257 ( 0.000 0.000 7.446) 7.446 4.416 ( 0.000 0.000 -5.147) 5.147 4.433 ( -0.000 0.000 1.254) 1.254 4.433 ( 0.000 0.000 1.254) 1.254 4.916 ( 0.000 0.000 1.652) 1.652 4.916 ( 0.000 0.000 1.652) 1.652 5.111 ( 0.000 0.000 1.319) 1.319 5.111 ( 0.000 0.000 1.319) 1.319 5.141 ( 0.000 0.000 7.622) 7.622 5.462 ( 0.000 0.000 -15.133) 15.133 5.650 ( 0.000 -0.000 1.553) 1.553 5.793 ( 0.000 -0.000 1.170) 1.170 6.755 ( 0.000 0.000 -0.679) 0.679 7.249 ( -0.000 0.000 -1.550) 1.550 7.463 ( 0.000 0.000 -0.956) 0.956 7.463 ( 0.000 -0.000 -0.956) 0.956 7.527 ( 0.000 -0.000 0.255) 0.255 7.602 ( 0.000 0.000 -2.138) 2.138 7.602 ( 0.000 0.000 -2.138) 2.138 8.036 ( 0.000 -0.000 1.897) 1.897 8.058 ( 0.000 0.000 -1.649) 1.649 8.163 ( 0.000 -0.000 -2.262) 2.262 8.420 ( 0.000 0.000 0.838) 0.838 8.420 ( 0.000 0.000 0.838) 0.838 8.444 ( -0.000 0.000 0.357) 0.357 8.483 ( 0.000 0.000 1.416) 1.416 8.567 ( 0.000 0.000 1.682) 1.682 8.567 ( 0.000 -0.000 1.682) 1.682 8.620 ( 0.000 -0.000 0.233) 0.233 8.739 ( 0.000 0.000 -2.637) 2.637 9.362 ( -0.000 0.000 5.018) 5.018 9.362 ( 0.000 0.000 5.018) 5.018 9.558 ( 0.000 0.000 -4.829) 4.829 9.558 ( 0.000 -0.000 -4.829) 4.829 9.819 ( -0.000 0.000 -0.758) 0.758 9.819 ( -0.000 0.000 -0.758) 0.758 10.137 ( 0.000 0.000 -0.398) 0.398 10.137 ( 0.000 -0.000 -0.398) 0.398 10.350 ( 0.000 0.000 5.766) 5.766 10.463 ( 0.000 0.000 2.708) 2.708 11.072 ( 0.000 -0.000 -1.040) 1.040 11.131 ( 0.000 0.000 -6.861) 6.861 12.402 ( 0.000 0.000 3.192) 3.192 12.402 ( 0.000 0.000 3.192) 3.192 12.463 ( 0.000 0.000 -3.091) 3.091 12.463 ( -0.000 0.000 -3.091) 3.091 12.865 ( 0.000 0.000 12.085) 12.085 13.054 ( 0.000 0.000 -3.823) 3.823 13.233 ( 0.000 0.000 3.646) 3.646 13.510 ( 0.000 -0.000 -4.913) 4.913 13.849 ( 0.000 0.000 3.693) 3.693 13.849 ( 0.000 0.000 3.693) 3.693 13.929 ( 0.000 0.000 -3.107) 3.107 13.929 ( 0.000 0.000 -3.107) 3.107 14.538 ( 0.000 0.000 12.892) 12.892 15.216 ( 0.000 0.000 11.701) 11.701 15.481 ( 0.000 0.000 -11.918) 11.918 15.724 ( 0.000 0.000 -14.262) 14.262 17.607 ( 0.000 0.000 2.652) 2.652 17.780 ( -0.000 0.000 2.785) 2.785 17.898 ( 0.000 0.000 6.485) 6.485 17.898 ( 0.000 0.000 6.485) 6.485 18.276 ( 0.000 0.000 -6.351) 6.351 18.276 ( -0.000 0.000 -6.351) 6.351 18.441 ( 0.000 -0.000 -2.566) 2.566 18.750 ( 0.000 0.000 -3.626) 3.626 18.866 ( -0.000 0.000 17.851) 17.851 18.866 ( 0.000 0.000 17.851) 17.851 19.609 ( 0.000 0.000 -17.030) 17.030 19.609 ( 0.000 0.000 -17.030) 17.030 20.701 ( -0.000 0.000 4.818) 4.818 21.211 ( -0.000 0.000 -1.865) 1.865 22.542 ( 0.000 0.000 1.150) 1.150 22.604 ( -0.000 0.000 -4.375) 4.375 ======================= Grid point 197 (46/55) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -7.887 2.154 12.222) 14.705 1.928 ( 2.290 -2.244 11.915) 12.339 2.110 ( -5.217 2.042 -1.345) 5.761 2.161 ( 1.564 -3.830 -0.305) 4.148 2.356 ( -5.519 -1.221 1.164) 5.771 2.451 ( 1.615 1.890 4.009) 4.717 2.581 ( -5.302 -3.466 -7.601) 9.894 2.632 ( -3.148 4.643 -6.375) 8.492 2.852 ( -8.258 7.538 1.402) 11.268 2.916 ( -2.555 -5.216 3.482) 6.772 2.943 ( -2.795 4.455 1.536) 5.479 3.097 ( 1.139 -6.418 -0.832) 6.571 3.202 ( -2.096 -0.090 -3.347) 3.950 3.283 ( -1.648 3.493 0.991) 3.988 3.303 ( 0.391 -5.809 -0.267) 5.828 3.348 ( 3.177 -0.297 -0.265) 3.202 3.465 ( 3.496 2.089 -1.885) 4.487 3.555 ( -4.140 0.232 -3.389) 5.356 3.737 ( 8.530 -0.782 10.281) 13.382 4.044 ( -0.606 -0.368 -7.691) 7.723 4.119 ( -1.419 1.618 2.144) 3.038 4.175 ( -5.192 0.321 5.243) 7.386 4.243 ( 7.107 -0.680 -2.150) 7.456 4.380 ( -0.061 0.402 2.031) 2.071 4.485 ( 5.097 -1.030 -4.910) 7.152 4.575 ( 9.470 0.621 -1.270) 9.575 4.885 ( -1.976 1.031 2.182) 3.119 4.928 ( 1.383 -1.008 0.902) 1.935 5.045 ( -6.243 1.005 0.879) 6.384 5.103 ( -0.639 -1.123 1.594) 2.052 5.257 ( 8.178 0.307 8.018) 11.457 5.500 ( 3.787 -0.112 -14.289) 14.783 5.626 ( -2.330 0.114 1.552) 2.801 5.793 ( -0.196 -0.159 0.648) 0.696 6.728 ( -2.057 -0.080 -0.603) 2.145 7.153 ( -8.307 0.366 -1.221) 8.404 7.439 ( -5.555 -0.531 0.609) 5.613 7.480 ( 1.224 -0.086 -1.177) 1.701 7.497 ( 1.334 0.044 -2.232) 2.600 7.610 ( -0.100 -1.290 -1.982) 2.367 7.664 ( 4.777 1.984 -1.708) 5.447 7.989 ( -5.175 1.382 -0.779) 5.412 8.027 ( -0.109 -1.622 0.929) 1.873 8.145 ( -1.595 0.162 -2.221) 2.739 8.396 ( -4.001 -1.148 1.794) 4.532 8.444 ( 0.633 2.315 0.904) 2.565 8.454 ( 0.834 1.530 1.041) 2.030 8.499 ( 1.440 -2.402 1.863) 3.364 8.541 ( -1.105 -0.181 -0.652) 1.296 8.551 ( -4.949 -3.084 -0.959) 5.910 8.599 ( -0.461 2.989 0.815) 3.132 8.654 ( -2.084 -0.202 -1.010) 2.325 9.406 ( 3.350 -1.404 2.235) 4.265 9.509 ( 10.685 1.029 5.848) 12.224 9.626 ( 8.752 0.622 -5.943) 10.597 9.744 ( 5.019 -0.836 0.239) 5.094 9.864 ( 13.448 -1.137 -0.866) 13.524 9.989 ( 16.797 2.902 -0.413) 17.050 10.123 ( 0.192 -2.825 -1.605) 3.255 10.279 ( 13.847 1.040 -0.596) 13.898 10.384 ( 2.960 0.418 6.102) 6.795 10.476 ( 1.638 0.248 1.690) 2.367 11.051 ( -2.496 -0.136 -2.084) 3.254 11.090 ( -3.709 -0.028 -6.026) 7.076 12.271 ( -11.949 2.372 2.804) 12.501 12.322 ( -12.298 1.864 -2.106) 12.616 12.459 ( 4.928 -0.850 3.053) 5.859 12.521 ( 4.798 -4.440 -1.922) 6.814 12.831 ( -6.410 0.278 4.305) 7.727 12.955 ( -21.608 0.170 1.380) 21.652 13.048 ( -1.707 -0.741 4.928) 5.267 13.302 ( -11.025 -0.520 -5.720) 12.431 13.906 ( 4.458 4.590 5.296) 8.306 14.003 ( 9.397 0.355 -2.057) 9.626 14.041 ( 12.448 2.036 2.339) 12.828 14.212 ( 20.040 -5.271 -2.882) 20.921 14.539 ( 0.554 -0.186 13.123) 13.136 15.175 ( -4.311 -0.254 10.358) 11.222 15.442 ( -3.689 0.734 -12.567) 13.118 15.680 ( -4.453 -0.107 -13.884) 14.581 17.618 ( 1.112 -0.050 2.869) 3.077 17.741 ( -1.449 2.845 2.083) 3.812 17.904 ( 1.088 -7.116 5.622) 9.134 18.042 ( 11.366 4.165 6.029) 13.523 18.251 ( -1.404 -4.954 -3.691) 6.335 18.287 ( 1.035 5.181 -6.303) 8.224 18.422 ( -1.942 0.076 -2.853) 3.452 18.772 ( -5.450 1.053 11.340) 12.626 18.823 ( -2.621 0.956 14.591) 14.855 18.902 ( 8.671 -2.103 1.866) 9.116 19.484 ( -11.832 -2.372 -16.558) 20.489 19.582 ( -2.714 2.319 -15.326) 15.737 20.745 ( 3.980 -0.106 4.027) 5.663 21.174 ( -3.671 0.034 -1.527) 3.976 22.564 ( 2.145 0.005 0.692) 2.254 22.618 ( 1.313 -0.002 -3.870) 4.087 ======================= Grid point 198 (47/55) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -4.959 4.052 9.258) 11.257 1.896 ( -13.286 -4.252 0.131) 13.950 2.006 ( 4.775 -1.631 9.631) 10.873 2.193 ( 1.094 -7.195 1.251) 7.384 2.297 ( -1.188 3.716 0.494) 3.932 2.419 ( -6.340 1.108 -0.882) 6.496 2.476 ( -5.149 -0.866 0.639) 5.261 2.531 ( -4.960 3.918 -4.587) 7.810 2.757 ( 0.305 13.972 -3.305) 14.361 2.867 ( 1.608 -1.928 -1.889) 3.141 2.944 ( -2.088 -3.892 3.800) 5.827 3.073 ( -3.686 -2.489 -2.257) 4.987 3.201 ( 2.138 -3.707 -1.336) 4.483 3.261 ( -0.849 0.025 3.066) 3.181 3.327 ( -1.396 0.408 1.420) 2.033 3.356 ( 4.314 -2.784 -2.009) 5.513 3.455 ( -5.697 -0.540 -5.000) 7.599 3.539 ( 0.685 1.585 -0.431) 1.780 3.896 ( 6.742 -1.499 6.629) 9.573 4.035 ( -1.455 0.298 -1.865) 2.384 4.079 ( -0.137 -1.577 5.714) 5.929 4.135 ( 0.506 2.106 1.199) 2.476 4.354 ( 4.671 2.567 1.736) 5.605 4.428 ( 4.015 -0.244 -4.728) 6.208 4.624 ( 8.318 -2.629 -1.412) 8.837 4.744 ( 6.228 -0.216 -0.700) 6.271 4.828 ( -4.208 3.014 3.103) 6.035 4.899 ( -6.908 1.674 -0.583) 7.132 4.956 ( 0.938 -1.083 0.110) 1.437 5.078 ( -2.268 -1.500 0.227) 2.729 5.396 ( 5.882 0.393 6.561) 8.821 5.565 ( -3.187 -1.996 1.256) 3.965 5.599 ( 5.397 2.196 -9.368) 11.033 5.773 ( -2.215 -0.708 -1.060) 2.556 6.713 ( 1.352 -0.419 -0.446) 1.484 6.968 ( -10.023 0.963 -0.667) 10.091 7.355 ( -1.921 -1.117 -0.855) 2.381 7.464 ( -4.010 -0.320 -2.788) 4.894 7.520 ( 1.482 1.396 -0.127) 2.040 7.589 ( -1.760 -1.846 -1.036) 2.753 7.755 ( 4.743 4.493 -1.458) 6.694 7.920 ( -2.102 -3.507 -1.598) 4.390 8.057 ( 2.628 0.254 1.980) 3.300 8.123 ( 0.541 2.888 -3.171) 4.323 8.287 ( -5.676 -3.061 3.387) 7.284 8.379 ( -6.970 -2.411 -4.980) 8.899 8.451 ( 0.091 1.422 0.188) 1.437 8.483 ( -2.099 0.272 0.678) 2.222 8.508 ( 2.381 5.333 0.228) 5.845 8.586 ( 1.212 -4.180 1.646) 4.653 8.600 ( 0.743 -3.193 0.239) 3.287 8.644 ( -0.116 3.291 1.102) 3.473 9.489 ( 5.141 -0.775 0.902) 5.277 9.651 ( 5.917 -0.451 0.707) 5.976 9.701 ( -4.344 -2.969 0.457) 5.282 9.811 ( 2.423 5.714 -0.066) 6.207 10.201 ( 17.339 -5.103 3.334) 18.379 10.264 ( 14.459 -3.217 -1.022) 14.848 10.367 ( 14.300 2.572 5.400) 15.501 10.440 ( 2.701 0.736 5.947) 6.573 10.548 ( 11.386 1.986 -6.785) 13.402 10.640 ( 18.597 2.592 -0.815) 18.795 10.945 ( -8.292 0.180 -6.236) 10.377 11.023 ( -3.327 -0.869 -2.469) 4.234 12.000 ( -13.885 -2.007 1.539) 14.114 12.074 ( -11.625 4.957 -0.959) 12.674 12.411 ( -13.739 -1.841 2.304) 14.052 12.479 ( -18.412 2.065 -1.381) 18.579 12.656 ( 6.183 -5.841 6.900) 10.953 12.801 ( 6.635 -1.889 -6.188) 9.267 12.981 ( -5.396 -0.313 9.721) 11.123 13.151 ( -6.913 1.753 -7.094) 10.059 14.009 ( 6.265 5.235 5.660) 9.934 14.190 ( 1.673 3.358 4.000) 5.484 14.262 ( 15.101 1.603 1.371) 15.248 14.529 ( 7.883 -10.505 1.286) 13.197 14.619 ( 10.758 1.363 9.816) 14.627 15.049 ( -8.514 -1.112 6.968) 11.058 15.370 ( -2.270 3.751 -14.684) 15.325 15.559 ( -7.679 -1.010 -13.599) 15.650 17.649 ( 2.030 -0.462 3.269) 3.875 17.724 ( -1.027 4.468 2.693) 5.317 17.967 ( 6.014 -9.456 3.349) 11.696 18.235 ( 0.439 -4.928 0.828) 5.016 18.278 ( 9.637 5.143 5.951) 12.439 18.303 ( 0.279 3.816 -4.769) 6.114 18.372 ( -2.894 1.165 -2.960) 4.300 18.622 ( -7.674 1.950 10.367) 13.044 18.771 ( -0.434 2.248 10.008) 10.266 19.120 ( 8.694 -3.311 -6.192) 11.176 19.210 ( -12.350 -4.589 -14.215) 19.382 19.501 ( -5.732 3.931 -11.838) 13.727 20.838 ( 5.416 -0.399 2.557) 6.003 21.076 ( -6.108 0.221 -0.528) 6.135 22.612 ( 2.431 0.023 -0.355) 2.457 22.644 ( 0.979 -0.015 -2.746) 2.916 ======================= Grid point 199 (48/55) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -6.058 -5.878 3.912) 9.304 1.682 ( 6.058 5.878 3.912) 9.304 2.133 ( -5.996 -1.560 8.123) 10.216 2.133 ( 5.996 1.560 8.123) 10.216 2.309 ( 1.915 -4.196 -0.126) 4.614 2.309 ( -1.915 4.196 -0.126) 4.614 2.450 ( 0.121 -5.953 -6.495) 8.811 2.450 ( -0.121 5.953 -6.495) 8.811 2.834 ( -5.349 -10.446 1.550) 11.837 2.834 ( 5.349 10.446 1.550) 11.837 2.975 ( -4.894 -2.238 -1.590) 5.611 2.975 ( 4.894 2.238 -1.590) 5.611 3.241 ( -0.651 -4.718 2.203) 5.248 3.241 ( 0.651 4.718 2.203) 5.248 3.345 ( -3.481 -3.121 -3.557) 5.875 3.345 ( 3.481 3.121 -3.557) 5.875 3.476 ( -4.613 1.546 -0.782) 4.927 3.476 ( 4.613 -1.546 -0.782) 4.927 3.986 ( -1.479 -1.848 2.628) 3.537 3.986 ( 1.479 1.848 2.628) 3.537 4.123 ( 1.689 -1.926 1.996) 3.247 4.123 ( -1.689 1.926 1.996) 3.247 4.448 ( -3.237 -2.143 0.609) 3.929 4.448 ( 3.237 2.143 0.609) 3.929 4.749 ( 2.182 -6.234 2.258) 6.980 4.749 ( -2.182 6.234 2.258) 6.980 4.802 ( 0.712 -3.845 -2.200) 4.487 4.802 ( -0.712 3.845 -2.200) 4.487 5.011 ( -4.226 -0.996 -0.427) 4.362 5.011 ( 4.226 0.996 -0.427) 4.362 5.491 ( -4.063 -0.588 3.265) 5.245 5.491 ( 4.063 0.588 3.265) 5.245 5.704 ( -4.754 -1.020 -4.450) 6.592 5.704 ( 4.754 1.020 -4.450) 6.592 6.795 ( -7.027 0.836 -0.407) 7.088 6.795 ( 7.027 -0.836 -0.407) 7.088 7.375 ( -3.415 0.720 -1.895) 3.971 7.375 ( 3.415 -0.720 -1.895) 3.971 7.553 ( -1.659 -1.957 -0.347) 2.589 7.553 ( 1.659 1.957 -0.347) 2.589 7.852 ( -4.642 -7.167 -1.401) 8.653 7.852 ( 4.642 7.167 -1.401) 8.653 8.123 ( -2.860 -4.908 1.183) 5.802 8.123 ( 2.860 4.908 1.183) 5.802 8.257 ( -4.389 -1.741 -3.382) 5.808 8.257 ( 4.389 1.741 -3.382) 5.808 8.456 ( -0.584 -0.723 0.110) 0.936 8.456 ( 0.584 0.723 0.110) 0.936 8.558 ( -2.405 -4.791 0.938) 5.442 8.558 ( 2.405 4.791 0.938) 5.442 8.633 ( 1.201 -5.610 1.183) 5.858 8.633 ( -1.201 5.610 1.183) 5.858 9.598 ( -5.599 -1.216 0.356) 5.741 9.598 ( 5.599 1.216 0.356) 5.741 9.762 ( 1.717 -3.280 0.406) 3.724 9.762 ( -1.717 3.280 0.406) 3.724 10.407 ( -0.551 -0.360 9.074) 9.098 10.407 ( 0.551 0.360 9.074) 9.098 10.515 ( 1.162 -6.333 -0.446) 6.454 10.515 ( -1.162 6.333 -0.446) 6.454 10.760 ( -8.462 -0.719 -7.713) 11.472 10.760 ( 8.462 0.719 -7.713) 11.472 10.933 ( -8.426 -0.916 -1.390) 8.589 10.933 ( 8.426 0.916 -1.390) 8.589 11.886 ( 3.542 -2.584 0.678) 4.436 11.886 ( -3.542 2.584 0.678) 4.436 12.243 ( -2.013 -7.705 -0.734) 7.998 12.243 ( 2.013 7.705 -0.734) 7.998 12.822 ( -5.336 0.063 7.987) 9.606 12.822 ( 5.336 -0.063 7.987) 9.606 12.993 ( -4.311 -2.296 -6.201) 7.894 12.993 ( 4.311 2.296 -6.201) 7.894 14.134 ( -4.167 -3.377 5.527) 7.701 14.134 ( 4.167 3.377 5.527) 7.701 14.514 ( -7.826 -8.420 5.880) 12.911 14.514 ( 7.826 8.420 5.880) 12.911 14.853 ( -10.730 -1.235 4.119) 11.560 14.853 ( 10.730 1.235 4.119) 11.560 15.410 ( -6.308 -3.521 -14.852) 16.516 15.410 ( 6.308 3.521 -14.852) 16.516 17.691 ( 1.310 -2.116 3.444) 4.250 17.691 ( -1.310 2.116 3.444) 4.250 18.128 ( 3.105 -3.367 2.701) 5.317 18.128 ( -3.105 3.367 2.701) 5.317 18.319 ( 2.235 -4.311 -3.524) 6.000 18.319 ( -2.235 4.311 -3.524) 6.000 18.469 ( -8.799 -3.502 11.009) 14.522 18.469 ( 8.799 3.502 11.009) 14.522 18.900 ( -12.634 -6.703 -7.493) 16.146 18.900 ( 12.634 6.703 -7.493) 16.146 19.353 ( -7.737 3.148 -8.685) 12.050 19.353 ( 7.737 -3.148 -8.685) 12.050 20.952 ( -6.320 0.444 0.950) 6.406 20.952 ( 6.320 -0.444 0.950) 6.406 22.646 ( -0.855 -0.028 -1.535) 1.757 22.646 ( 0.855 0.028 -1.535) 1.757 ======================= Grid point 204 (49/55) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -0.191 -9.986 10.110) 14.212 1.866 ( -7.283 2.234 13.609) 15.596 2.069 ( -1.988 -4.669 -0.135) 5.077 2.145 ( -9.557 0.781 -4.598) 10.635 2.362 ( 0.504 -0.394 3.623) 3.679 2.404 ( -2.602 -4.667 0.614) 5.379 2.512 ( -3.871 -2.111 -6.970) 8.248 2.652 ( 2.307 -3.704 -2.424) 4.992 2.763 ( -0.888 -14.439 3.058) 14.786 2.889 ( -2.254 -3.224 -0.256) 3.942 2.996 ( 1.242 4.891 5.155) 7.214 3.074 ( -9.645 2.874 -4.385) 10.978 3.150 ( 0.981 -5.808 -5.767) 8.244 3.236 ( -2.402 -0.398 -0.525) 2.491 3.318 ( -2.458 2.767 3.217) 4.903 3.359 ( -5.451 -1.754 -1.481) 5.914 3.435 ( 6.648 1.501 1.650) 7.012 3.519 ( -3.005 -3.232 -4.103) 6.025 3.837 ( 6.829 8.603 7.593) 13.353 4.090 ( 3.409 4.000 -4.863) 7.160 4.153 ( -0.490 -0.480 7.214) 7.247 4.192 ( 5.202 1.528 3.118) 6.255 4.312 ( 5.551 5.664 -3.048) 8.496 4.361 ( -0.311 -1.391 0.607) 1.549 4.508 ( 1.624 4.539 -4.098) 6.327 4.618 ( 5.315 4.352 -3.121) 7.545 4.877 ( -0.413 -3.694 2.259) 4.350 4.934 ( -0.095 2.929 1.433) 3.262 4.997 ( -3.954 -6.833 -0.067) 7.895 5.073 ( -3.253 -0.649 0.654) 3.381 5.322 ( 5.579 5.107 8.528) 11.399 5.515 ( 0.731 1.043 -8.643) 8.736 5.638 ( 1.804 1.429 -2.358) 3.295 5.803 ( 0.393 0.896 0.058) 0.980 6.704 ( -2.005 -1.738 -0.528) 2.705 7.076 ( -6.580 -7.523 -0.895) 10.035 7.384 ( -5.100 -3.992 0.176) 6.479 7.486 ( -0.099 0.491 -1.506) 1.588 7.516 ( 1.424 0.548 -1.994) 2.511 7.620 ( -2.370 1.682 -3.093) 4.244 7.688 ( 5.832 -0.098 -0.071) 5.833 7.890 ( -6.537 -6.696 -0.516) 9.372 8.025 ( -0.535 0.913 -1.174) 1.580 8.164 ( 0.979 -0.041 -0.251) 1.012 8.380 ( -5.003 -0.606 2.351) 5.561 8.422 ( -0.408 -3.453 1.433) 3.761 8.441 ( 0.666 -1.432 0.045) 1.580 8.465 ( -2.503 -2.031 -2.483) 4.069 8.526 ( -4.030 -1.697 0.510) 4.403 8.579 ( 0.258 -0.101 0.755) 0.804 8.600 ( 1.900 2.194 -1.619) 3.323 8.653 ( 2.465 1.614 1.584) 3.345 9.486 ( 3.600 6.714 1.492) 7.763 9.610 ( 10.109 7.543 4.987) 13.563 9.711 ( 10.482 6.938 -4.588) 13.381 9.897 ( -0.900 14.143 0.289) 14.175 9.977 ( 12.942 12.708 1.765) 18.224 10.019 ( 17.190 0.933 -0.332) 17.218 10.230 ( -3.484 13.260 0.014) 13.710 10.318 ( 15.686 5.084 -3.413) 16.839 10.425 ( 4.051 3.090 5.787) 7.710 10.490 ( 2.281 1.063 1.358) 2.860 11.029 ( -2.956 -2.693 -4.384) 5.934 11.065 ( -2.136 -1.839 -4.039) 4.925 12.141 ( -8.082 -15.474 1.101) 17.492 12.212 ( -12.124 -8.646 0.150) 14.892 12.475 ( -0.704 -1.952 0.100) 2.077 12.547 ( -3.393 3.188 3.340) 5.730 12.698 ( -10.177 -11.182 0.283) 15.122 12.809 ( -11.521 -9.109 -0.328) 14.690 13.042 ( -1.376 0.350 6.159) 6.320 13.261 ( -3.043 -3.662 -4.889) 6.825 13.960 ( 9.202 1.540 8.086) 12.347 14.085 ( 11.401 4.527 -4.781) 13.166 14.201 ( 11.771 11.219 4.497) 16.871 14.327 ( 4.874 16.488 1.405) 17.251 14.548 ( 1.463 2.314 8.702) 9.123 15.138 ( -4.164 -3.290 7.992) 9.594 15.413 ( -1.542 -4.142 -12.059) 12.843 15.644 ( -3.986 -3.548 -13.677) 14.681 17.626 ( 0.762 0.906 3.256) 3.465 17.716 ( 1.379 -3.708 1.530) 4.242 17.929 ( -5.422 7.791 3.729) 10.198 18.078 ( 2.591 -1.470 5.139) 5.940 18.187 ( 3.606 1.775 -2.840) 4.921 18.356 ( 0.619 -0.932 -0.785) 1.367 18.394 ( -1.335 -2.308 -4.058) 4.856 18.772 ( 0.512 -5.241 12.566) 13.624 18.792 ( -2.779 -1.420 14.528) 14.860 18.965 ( 5.787 10.052 -4.922) 12.600 19.373 ( -11.720 -7.644 -14.022) 19.809 19.580 ( 0.654 -3.131 -15.878) 16.197 20.771 ( 2.406 2.736 3.641) 5.151 21.139 ( -3.457 -3.585 -1.209) 5.125 22.587 ( 2.111 2.093 0.321) 2.990 22.633 ( 1.381 1.390 -3.443) 3.961 ======================= Grid point 205 (50/55) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -6.852 -0.319 10.963) 12.932 1.790 ( -4.256 -8.276 3.149) 9.825 1.916 ( -4.291 -3.251 2.200) 5.815 2.044 ( -0.915 -7.198 0.993) 7.324 2.312 ( -4.201 -6.531 -3.458) 8.501 2.358 ( -4.313 -3.265 -1.012) 5.503 2.462 ( -1.214 3.421 1.243) 3.837 2.645 ( -8.081 1.363 -1.680) 8.366 2.771 ( -0.675 -4.791 -1.350) 5.023 2.803 ( -0.378 -13.665 4.526) 14.400 2.933 ( 0.077 -5.023 -3.358) 6.043 3.042 ( 2.313 7.186 1.282) 7.657 3.150 ( -4.077 -1.228 -0.474) 4.284 3.219 ( -1.792 -0.536 0.857) 2.058 3.301 ( -0.446 -2.411 -1.613) 2.935 3.312 ( 5.337 0.112 -3.361) 6.308 3.442 ( -3.859 0.316 -3.469) 5.198 3.529 ( 2.060 0.806 0.552) 2.280 3.968 ( 6.109 6.647 7.065) 11.464 4.100 ( -2.048 4.760 2.298) 5.669 4.176 ( 3.648 9.675 1.082) 10.396 4.254 ( 1.601 5.357 6.515) 8.585 4.396 ( 2.952 1.927 -5.953) 6.919 4.431 ( 4.186 0.954 0.026) 4.294 4.573 ( 4.938 -1.456 -0.907) 5.227 4.704 ( 0.866 -2.769 -3.747) 4.739 4.863 ( -1.516 -3.669 3.453) 5.262 4.909 ( -2.381 2.483 2.328) 4.154 4.924 ( -0.689 -2.803 -2.363) 3.730 5.015 ( -2.775 -3.093 -0.574) 4.195 5.425 ( 4.444 2.130 6.957) 8.526 5.514 ( -0.614 -1.412 0.172) 1.549 5.699 ( 3.976 5.762 -6.587) 9.612 5.795 ( -1.322 2.768 -1.743) 3.527 6.683 ( 0.732 -2.108 -0.377) 2.263 6.924 ( -8.530 -5.257 -0.391) 10.027 7.306 ( -1.733 -2.985 -0.953) 3.581 7.445 ( -4.424 -1.568 -2.352) 5.250 7.530 ( -0.386 -1.966 0.854) 2.177 7.577 ( -1.037 0.219 -3.478) 3.636 7.764 ( -1.923 -4.898 0.595) 5.296 7.833 ( 4.751 -0.535 -2.151) 5.242 8.043 ( 1.347 -1.264 -1.827) 2.598 8.167 ( -0.908 0.012 3.165) 3.293 8.298 ( -1.452 3.909 -0.357) 4.185 8.341 ( -4.769 -0.944 -4.415) 6.567 8.451 ( -0.602 -1.539 0.508) 1.729 8.459 ( -1.662 -1.948 -0.048) 2.561 8.482 ( 1.275 -3.777 0.912) 4.089 8.544 ( -2.626 -2.634 -0.111) 3.721 8.643 ( 1.728 6.346 0.703) 6.615 8.708 ( 2.222 2.609 1.394) 3.699 9.581 ( 6.322 8.913 0.795) 10.956 9.717 ( 1.192 8.921 0.858) 9.041 9.840 ( -0.942 12.771 -0.238) 12.808 10.029 ( 10.871 12.240 1.529) 16.442 10.148 ( 5.882 3.053 2.234) 6.993 10.279 ( 11.559 4.502 0.881) 12.436 10.393 ( 10.223 0.993 6.984) 12.421 10.501 ( 6.099 5.747 0.616) 8.403 10.629 ( 17.530 4.789 -3.556) 18.517 10.706 ( 18.779 4.229 -0.467) 19.255 10.930 ( -6.998 -1.843 -6.328) 9.612 11.011 ( -3.796 0.039 -2.840) 4.741 11.898 ( -16.677 -8.040 1.179) 18.552 11.961 ( -11.228 -15.742 -0.189) 19.337 12.216 ( -17.459 -14.672 1.186) 22.836 12.371 ( -15.842 -13.844 0.453) 21.044 12.654 ( 5.314 5.134 4.961) 8.900 12.775 ( 6.785 0.125 -5.533) 8.756 12.970 ( -5.749 0.235 5.168) 7.734 13.208 ( -3.092 1.900 -3.272) 4.887 14.162 ( 7.760 4.962 12.062) 15.177 14.317 ( 9.337 8.099 3.948) 12.975 14.354 ( -2.388 4.004 7.604) 8.919 14.419 ( 11.698 6.128 1.373) 13.278 14.664 ( 10.785 4.285 -1.419) 11.691 15.023 ( -7.097 -1.556 2.483) 7.678 15.397 ( 0.131 -1.627 -11.201) 11.319 15.522 ( -8.567 -2.725 -13.655) 16.349 17.645 ( 0.960 0.108 3.553) 3.682 17.790 ( 2.359 -6.686 2.577) 7.544 17.839 ( 0.357 5.913 1.564) 6.127 18.059 ( 0.290 -8.906 -1.744) 9.079 18.273 ( -6.295 -7.372 2.115) 9.922 18.353 ( 0.236 -1.565 0.454) 1.647 18.392 ( 7.376 2.368 3.256) 8.403 18.656 ( -9.000 1.525 13.782) 16.531 18.858 ( 6.649 3.510 3.734) 8.395 19.110 ( -12.691 -1.852 -11.012) 16.905 19.130 ( 8.647 3.677 -9.270) 13.199 19.557 ( -3.468 0.972 -13.658) 14.125 20.833 ( 3.972 0.106 2.713) 4.811 21.049 ( -5.475 -2.913 -0.295) 6.209 22.634 ( 2.351 1.960 -0.546) 3.109 22.660 ( 1.064 1.546 -2.482) 3.112 ======================= Grid point 206 (51/55) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -4.936 -3.855 2.470) 6.733 1.741 ( 3.799 -2.652 3.840) 6.017 2.023 ( -1.639 -7.608 8.452) 11.489 2.035 ( 11.263 -5.821 7.472) 14.717 2.246 ( -3.214 -5.328 -1.107) 6.320 2.296 ( 0.595 -7.699 -5.282) 9.355 2.377 ( -7.282 -1.022 -1.383) 7.483 2.519 ( -0.349 1.252 -6.314) 6.447 2.722 ( -5.450 0.242 0.343) 5.467 2.852 ( 3.266 -8.085 5.172) 10.138 2.969 ( 2.691 -4.548 -3.377) 6.271 3.032 ( -3.294 -7.731 0.459) 8.416 3.119 ( 1.403 9.452 0.263) 9.560 3.207 ( 1.294 -2.428 3.923) 4.792 3.307 ( -2.913 -2.584 -3.434) 5.192 3.352 ( 2.930 -2.579 -7.943) 8.850 3.478 ( 5.411 4.638 -1.102) 7.212 3.515 ( -3.135 2.861 1.428) 4.478 4.040 ( 1.042 6.255 4.361) 7.696 4.097 ( 1.507 6.988 2.183) 7.474 4.228 ( 0.637 10.258 1.638) 10.407 4.253 ( -2.203 7.373 6.399) 10.008 4.417 ( -3.616 0.294 2.494) 4.402 4.478 ( 2.561 0.291 -3.922) 4.693 4.608 ( -1.351 -7.697 1.549) 7.967 4.696 ( 1.783 -6.287 -4.760) 8.085 4.841 ( -3.692 1.570 1.792) 4.394 4.856 ( 0.358 2.328 0.639) 2.441 4.959 ( -2.344 -3.002 -1.896) 4.255 4.987 ( 4.408 -2.791 -0.698) 5.263 5.477 ( -0.279 -0.339 5.336) 5.354 5.500 ( 0.195 0.456 3.088) 3.128 5.752 ( -2.872 5.087 -4.641) 7.461 5.773 ( 3.134 4.963 -4.402) 7.337 6.749 ( 5.951 -3.388 -0.241) 6.852 6.771 ( -6.373 -3.203 -0.308) 7.140 7.334 ( 4.239 -2.668 -1.547) 5.242 7.353 ( -3.580 -2.867 -1.696) 4.890 7.510 ( -1.078 -3.015 -0.066) 3.203 7.589 ( 1.733 -0.387 -1.942) 2.631 7.716 ( -2.345 -3.537 -1.790) 4.606 7.938 ( 2.004 0.218 0.646) 2.116 8.011 ( -1.421 -3.530 -0.939) 3.919 8.149 ( -1.952 -1.019 -0.084) 2.204 8.302 ( 1.932 4.139 -2.030) 4.999 8.336 ( 3.958 4.594 -1.880) 6.349 8.421 ( -1.062 -2.077 -0.578) 2.404 8.449 ( -0.655 -1.049 0.268) 1.265 8.474 ( -2.812 -3.700 0.982) 4.750 8.520 ( 0.939 -4.254 -0.020) 4.357 8.665 ( 0.683 4.873 1.571) 5.166 8.727 ( -0.323 3.767 0.857) 3.877 9.667 ( -3.283 8.497 1.232) 9.193 9.710 ( 4.434 9.435 -0.258) 10.428 9.861 ( 0.998 12.396 0.496) 12.446 10.002 ( -3.375 18.504 1.089) 18.841 10.375 ( 5.648 -3.130 4.501) 7.871 10.425 ( 3.859 0.351 5.894) 7.054 10.451 ( -3.095 1.708 6.919) 7.770 10.655 ( 4.165 6.968 -0.836) 8.161 10.754 ( -9.155 -0.015 -6.916) 11.474 10.811 ( -3.963 4.276 -7.947) 9.856 10.949 ( -5.218 3.042 -0.428) 6.055 10.982 ( 7.165 4.226 -1.640) 8.478 11.719 ( 2.664 -13.005 0.841) 13.302 11.807 ( -1.001 -11.294 0.799) 11.366 12.000 ( -0.148 -15.162 -1.201) 15.210 12.181 ( -0.765 -14.045 0.305) 14.069 12.769 ( -1.871 -2.183 3.923) 4.864 12.836 ( 3.285 1.679 6.305) 7.305 12.963 ( 7.129 0.350 -6.603) 9.723 13.121 ( -5.581 5.284 -2.109) 7.970 14.174 ( -6.033 6.769 14.242) 16.883 14.316 ( -0.027 11.415 3.699) 11.999 14.381 ( -2.395 -1.475 5.730) 6.383 14.637 ( 7.145 3.188 8.079) 11.247 14.836 ( -2.076 0.429 0.646) 2.216 14.943 ( 6.727 6.875 -1.713) 9.770 15.323 ( -9.462 -5.033 -16.330) 19.533 15.444 ( 4.151 -0.564 -12.422) 13.110 17.655 ( 0.040 -1.258 3.544) 3.761 17.729 ( -3.560 0.916 3.239) 4.900 18.004 ( 9.853 -5.514 0.954) 11.332 18.099 ( 0.894 -8.229 0.934) 8.330 18.175 ( 0.137 -9.178 1.432) 9.290 18.287 ( -3.683 -6.041 -6.374) 9.522 18.460 ( -10.248 3.010 10.955) 15.300 18.567 ( 7.305 4.473 10.703) 13.708 18.858 ( -9.410 2.432 -3.688) 10.395 19.027 ( 8.673 2.941 -5.387) 10.625 19.319 ( 9.110 2.670 -11.430) 14.858 19.435 ( -9.078 3.789 -10.873) 14.663 20.927 ( 5.474 -1.907 1.311) 5.943 20.940 ( -5.295 -1.643 0.998) 5.633 22.665 ( -0.746 1.747 -1.459) 2.395 22.665 ( 0.739 1.755 -1.523) 2.438 ======================= Grid point 208 (52/55) ======================= q-point: (-0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 7.056 -2.179 5.863) 9.430 1.864 ( 5.191 -8.513 7.273) 12.341 1.992 ( 0.469 -1.623 6.743) 6.951 2.176 ( -2.879 -12.010 -0.433) 12.358 2.266 ( 9.655 -2.943 2.465) 10.390 2.319 ( 1.508 0.220 -4.905) 5.136 2.425 ( 13.205 -6.418 0.932) 14.711 2.544 ( -0.246 1.757 -1.029) 2.051 2.620 ( -1.795 2.635 -5.945) 6.745 2.875 ( 0.073 0.278 3.470) 3.482 3.019 ( 2.344 -17.339 -1.253) 17.541 3.027 ( 1.676 -0.235 1.495) 2.258 3.133 ( 0.442 6.509 -6.352) 9.105 3.232 ( -0.393 -3.388 1.117) 3.589 3.282 ( 2.959 -2.849 -0.777) 4.181 3.404 ( -3.276 -2.122 -0.489) 3.934 3.451 ( 1.619 1.692 -1.679) 2.881 3.523 ( -2.034 3.094 -0.398) 3.724 4.000 ( -6.311 6.752 3.828) 10.004 4.119 ( 0.882 4.737 3.780) 6.125 4.165 ( -2.990 6.155 8.053) 10.568 4.232 ( -2.014 10.091 1.229) 10.363 4.346 ( -1.917 2.477 0.243) 3.142 4.418 ( -4.872 -1.177 -5.594) 7.511 4.641 ( -5.406 -1.711 -3.271) 6.546 4.690 ( -0.049 -3.251 1.819) 3.725 4.822 ( -0.425 -0.208 0.897) 1.014 4.849 ( 5.798 -1.419 -2.334) 6.409 4.959 ( 0.560 -0.649 0.355) 0.928 5.052 ( 2.065 -3.509 -0.254) 4.080 5.420 ( -4.481 2.425 7.693) 9.227 5.518 ( 0.693 -2.001 -0.089) 2.120 5.688 ( -3.387 6.228 -6.646) 9.717 5.810 ( 0.562 2.563 -1.629) 3.089 6.693 ( -1.398 -2.144 -0.356) 2.584 6.904 ( 9.215 -4.961 -0.467) 10.476 7.326 ( 1.196 -3.562 -0.768) 3.835 7.454 ( 6.521 -1.312 -2.019) 6.951 7.495 ( -0.464 -1.819 -0.785) 2.035 7.630 ( 1.760 -3.273 -2.341) 4.392 7.680 ( -0.888 3.074 -1.432) 3.505 7.857 ( -3.924 -6.163 0.547) 7.326 8.080 ( -3.936 -0.072 -1.943) 4.390 8.102 ( 5.546 1.221 -0.015) 5.678 8.356 ( 1.967 2.679 1.836) 3.797 8.407 ( -0.471 -2.337 0.203) 2.392 8.414 ( 2.249 0.595 -1.021) 2.540 8.432 ( -0.071 -1.954 -2.271) 2.997 8.461 ( 3.197 -2.440 -0.335) 4.036 8.542 ( 1.194 -3.137 0.597) 3.409 8.670 ( -0.238 3.458 1.656) 3.842 8.691 ( -3.472 3.974 0.524) 5.303 9.588 ( -4.272 7.718 0.871) 8.865 9.728 ( -3.408 8.298 1.195) 9.050 9.836 ( -4.072 10.015 0.001) 10.811 9.988 ( 1.532 20.905 0.133) 20.962 10.222 ( -16.899 -3.477 0.313) 17.256 10.315 ( -15.630 0.400 9.390) 18.238 10.450 ( -3.838 11.125 4.112) 12.466 10.472 ( -5.989 5.051 4.803) 9.190 10.548 ( -11.229 0.773 -7.958) 13.784 10.638 ( -20.535 4.378 -3.077) 21.221 10.922 ( 8.040 -2.199 -7.459) 11.185 11.042 ( 0.986 1.111 -1.925) 2.431 11.864 ( 11.076 -11.888 0.730) 16.265 11.971 ( 14.248 -8.974 0.213) 16.840 12.267 ( 19.910 -13.324 2.745) 24.114 12.329 ( 14.678 -15.411 -1.494) 21.335 12.636 ( -6.143 -1.412 3.856) 7.390 12.889 ( -7.073 1.242 -1.872) 7.421 13.018 ( 2.735 3.168 5.599) 6.990 13.142 ( 7.414 0.443 -5.978) 9.534 14.032 ( -6.619 6.724 10.299) 13.967 14.232 ( -8.606 8.123 -1.809) 11.971 14.337 ( -2.198 8.184 7.011) 10.998 14.583 ( -9.187 -1.676 13.999) 16.828 14.716 ( -11.464 7.089 -3.514) 13.930 15.062 ( 3.876 -0.308 4.861) 6.225 15.293 ( 6.523 -2.781 -16.346) 17.818 15.549 ( 5.823 -2.384 -12.985) 14.429 17.648 ( -0.896 -0.691 4.245) 4.393 17.682 ( -0.647 0.278 1.119) 1.322 18.044 ( -1.834 -4.130 3.061) 5.458 18.099 ( -4.042 -9.544 -0.166) 10.366 18.276 ( -0.947 0.789 0.213) 1.251 18.281 ( -1.928 -0.395 3.959) 4.421 18.304 ( 7.873 -3.882 -2.152) 9.038 18.672 ( 3.881 6.445 7.184) 10.403 18.764 ( 0.191 0.706 10.246) 10.272 19.185 ( -1.130 -0.126 -7.743) 7.826 19.230 ( -2.904 -0.316 -10.195) 10.605 19.477 ( 6.943 2.552 -14.323) 16.120 20.843 ( -4.454 0.095 2.501) 5.109 21.043 ( 5.909 -2.950 -0.230) 6.608 22.633 ( -2.324 1.963 -0.507) 3.084 22.661 ( -1.089 1.546 -2.515) 3.146 ======================= Grid point 212 (53/55) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -1.324 -9.071 2.252) 9.439 1.678 ( -8.364 -4.099 6.805) 11.535 1.906 ( -6.814 -0.274 2.033) 7.117 1.956 ( -4.595 0.601 2.645) 5.336 2.192 ( -2.924 -5.848 0.224) 6.542 2.244 ( -6.644 -7.291 -1.817) 10.030 2.442 ( 5.193 -11.019 1.805) 12.314 2.544 ( -9.389 -4.899 1.493) 10.695 2.624 ( -3.944 0.881 -3.101) 5.094 2.686 ( -6.737 -4.795 -5.890) 10.152 2.908 ( 2.986 2.064 3.038) 4.734 3.043 ( 2.469 -3.795 0.984) 4.634 3.138 ( -5.300 0.315 0.882) 5.383 3.261 ( -0.663 -1.215 -1.300) 1.899 3.289 ( 5.796 2.914 -4.258) 7.760 3.326 ( -1.274 1.677 -3.484) 4.071 3.517 ( 4.173 5.885 1.030) 7.287 3.597 ( 2.679 3.983 -1.204) 4.949 4.105 ( 3.894 6.896 5.519) 9.653 4.173 ( 2.222 1.823 3.880) 4.829 4.255 ( 2.156 -0.261 7.793) 8.091 4.383 ( 3.144 8.134 -0.429) 8.731 4.415 ( 1.235 -1.136 1.768) 2.437 4.456 ( 7.319 2.057 -1.395) 7.729 4.557 ( -5.096 -4.256 -4.760) 8.169 4.635 ( -3.409 -3.046 -1.866) 4.938 4.806 ( -0.502 -0.512 0.712) 1.010 4.869 ( 2.481 -0.309 -0.144) 2.504 4.936 ( -1.603 -0.286 -0.324) 1.661 4.980 ( -3.081 -1.473 -1.784) 3.853 5.463 ( 1.686 1.514 7.277) 7.621 5.508 ( 0.546 0.510 2.936) 3.029 5.800 ( 4.806 4.258 -5.936) 8.744 5.853 ( 1.471 2.359 -3.086) 4.154 6.656 ( -0.874 -0.103 -0.273) 0.921 6.795 ( -5.893 -7.071 -0.203) 9.207 7.265 ( -1.563 -0.706 -0.986) 1.978 7.392 ( -5.403 -4.999 -1.461) 7.504 7.454 ( -1.635 -3.476 0.702) 3.905 7.537 ( -3.842 -2.987 -5.283) 7.183 7.777 ( -1.647 5.380 -0.031) 5.626 7.806 ( 7.383 -1.816 0.057) 7.603 8.052 ( -3.358 1.610 -1.947) 4.202 8.112 ( -0.422 -5.181 0.489) 5.221 8.345 ( -2.198 1.837 -0.164) 2.869 8.387 ( 0.523 3.266 0.521) 3.349 8.402 ( -0.900 -2.399 -1.312) 2.878 8.417 ( 0.495 -1.392 -0.776) 1.669 8.454 ( 1.052 -0.449 -0.227) 1.166 8.503 ( -1.886 -1.761 -0.863) 2.720 8.727 ( 1.770 1.650 2.306) 3.342 8.751 ( 2.453 2.518 -0.206) 3.521 9.760 ( 9.596 8.326 0.696) 12.724 9.903 ( 6.480 6.812 1.017) 9.457 10.097 ( 8.626 7.632 3.169) 11.946 10.155 ( 5.773 10.555 -2.688) 12.327 10.280 ( 2.409 3.723 7.940) 9.095 10.393 ( 3.367 3.006 5.806) 7.354 10.556 ( 4.928 15.614 -1.958) 16.490 10.643 ( 10.847 6.424 3.817) 13.171 10.680 ( 15.786 2.967 -0.826) 16.083 10.843 ( 6.627 3.605 -5.311) 9.226 10.872 ( 4.092 3.768 -5.747) 7.998 11.059 ( 0.110 5.069 -2.805) 5.794 11.633 ( -10.877 -14.850 0.027) 18.408 11.678 ( -18.537 -13.979 1.352) 23.256 11.945 ( -19.044 -11.902 1.055) 22.482 11.993 ( -15.481 -22.529 -0.306) 27.337 12.690 ( 5.458 1.298 2.243) 6.041 12.842 ( -4.038 1.695 0.313) 4.390 13.030 ( -1.274 6.077 -0.026) 6.209 13.166 ( 1.109 -5.670 -2.854) 6.445 14.213 ( 9.923 4.086 15.610) 18.943 14.407 ( 2.135 0.750 21.488) 21.607 14.473 ( 7.323 7.321 0.707) 10.379 14.611 ( 5.097 7.745 5.612) 10.838 14.828 ( 6.861 9.685 -11.222) 16.334 15.014 ( -4.074 3.513 -7.309) 9.075 15.297 ( 2.625 -8.623 -10.222) 13.628 15.453 ( -7.841 -4.241 -12.331) 15.216 17.647 ( 0.190 -0.393 5.039) 5.057 17.703 ( 1.577 -1.263 0.133) 2.025 17.933 ( -4.791 -1.714 -0.164) 5.091 17.961 ( -3.724 2.422 0.608) 4.484 18.117 ( -8.233 -5.945 0.167) 10.157 18.209 ( -4.804 -10.592 -2.436) 11.883 18.456 ( 8.571 3.524 9.180) 13.045 18.670 ( -4.694 -0.823 13.259) 14.090 18.881 ( 8.119 0.872 -0.134) 8.167 19.063 ( -7.686 -1.950 -5.560) 9.684 19.316 ( 5.986 11.017 -11.722) 17.164 19.533 ( 1.347 -3.266 -15.198) 15.603 20.849 ( 0.918 1.672 2.444) 3.100 20.972 ( -4.051 -4.603 0.541) 6.155 22.676 ( 2.086 2.049 -0.925) 3.067 22.692 ( 1.317 1.347 -1.961) 2.719 ======================= Grid point 213 (54/55) ======================= q-point: (-0.50 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -2.196 -5.254 3.251) 6.557 1.611 ( 1.048 -5.874 -0.490) 5.987 1.884 ( 0.790 -2.765 4.849) 5.638 1.982 ( 7.776 -3.466 2.535) 8.883 2.107 ( -7.456 -6.523 6.928) 12.089 2.166 ( 0.599 -4.700 -1.485) 4.965 2.349 ( -2.983 -2.680 -5.441) 6.759 2.497 ( 0.574 -5.934 0.190) 5.965 2.604 ( 2.997 -7.785 -2.942) 8.845 2.652 ( -1.185 -7.553 -1.729) 7.839 2.958 ( 1.405 5.046 0.247) 5.244 3.011 ( -4.466 2.056 1.078) 5.033 3.132 ( 2.580 -3.232 4.311) 5.974 3.223 ( 0.059 -5.789 -4.455) 7.305 3.332 ( -0.704 7.081 -1.033) 7.191 3.354 ( 0.196 3.941 -4.288) 5.827 3.600 ( -1.399 6.025 -0.347) 6.195 3.604 ( 2.621 6.025 -1.119) 6.665 4.160 ( 1.868 5.241 5.272) 7.665 4.205 ( -0.772 3.776 0.699) 3.917 4.270 ( -1.362 -2.746 10.329) 10.775 4.387 ( 1.718 -4.914 6.026) 7.963 4.452 ( 2.054 3.026 -2.383) 4.365 4.477 ( -3.501 2.244 -1.716) 4.498 4.527 ( -2.064 3.225 -1.789) 4.226 4.585 ( 1.217 -4.222 -6.703) 8.014 4.818 ( 0.516 -2.126 5.320) 5.753 4.887 ( -1.170 0.203 0.934) 1.511 4.927 ( 0.299 -0.905 -1.471) 1.753 4.948 ( 0.796 -0.321 -5.336) 5.405 5.480 ( -0.086 0.426 7.268) 7.281 5.516 ( 0.007 1.062 3.873) 4.016 5.852 ( -0.728 4.217 -4.449) 6.173 5.866 ( 0.847 4.177 -4.778) 6.403 6.683 ( 3.761 -2.988 -0.160) 4.806 6.694 ( -3.886 -3.920 -0.247) 5.525 7.287 ( 3.369 -1.858 -1.031) 3.983 7.294 ( -3.156 -2.521 -1.089) 4.183 7.432 ( -0.417 -4.257 0.766) 4.345 7.502 ( 0.245 -4.966 -5.587) 7.479 7.774 ( 0.903 6.057 0.184) 6.126 7.897 ( -3.229 -1.364 -0.740) 3.583 7.997 ( 3.345 -0.332 -0.045) 3.362 8.091 ( -1.582 -5.321 -1.069) 5.653 8.345 ( 1.496 0.182 0.103) 1.511 8.381 ( 0.119 -0.025 -0.995) 1.003 8.409 ( -0.368 1.005 0.456) 1.163 8.434 ( -0.249 -0.790 0.278) 0.874 8.454 ( -0.568 1.832 -1.739) 2.589 8.475 ( 0.224 -0.345 -1.399) 1.459 8.739 ( -0.115 2.436 2.363) 3.396 8.779 ( 0.065 1.749 -0.334) 1.782 9.889 ( -4.195 12.336 1.348) 13.100 9.921 ( 4.038 10.836 0.519) 11.575 10.150 ( 0.319 15.108 1.648) 15.201 10.294 ( -0.754 6.667 5.945) 8.965 10.333 ( 1.553 -0.565 3.398) 3.778 10.405 ( 1.716 -2.008 3.712) 4.556 10.636 ( 1.637 16.008 3.858) 16.548 10.734 ( -0.315 0.022 -6.184) 6.192 10.755 ( -1.969 3.520 -6.204) 7.400 10.916 ( -10.203 5.346 0.872) 11.552 11.064 ( 3.483 7.730 0.657) 8.504 11.111 ( 4.641 10.059 -3.947) 11.760 11.426 ( 0.352 -15.588 0.765) 15.611 11.513 ( -0.053 -16.185 0.510) 16.193 11.695 ( 0.196 -15.682 -0.904) 15.709 11.806 ( -0.561 -22.563 0.228) 22.571 12.752 ( -4.262 0.338 1.822) 4.647 12.801 ( 4.417 -3.731 2.342) 6.238 13.050 ( 4.199 5.864 -3.267) 7.918 13.144 ( -3.765 -1.956 -1.737) 4.584 14.325 ( -6.225 7.122 22.822) 24.705 14.363 ( 4.864 2.648 18.924) 19.718 14.585 ( -1.980 8.784 2.904) 9.461 14.658 ( 2.275 -0.159 4.481) 5.028 14.909 ( -2.670 8.969 -13.015) 16.030 15.074 ( 12.800 5.178 -10.527) 17.363 15.232 ( -13.240 -3.710 -12.416) 18.526 15.372 ( 3.647 -7.079 -10.364) 13.070 17.641 ( -0.315 -0.492 4.809) 4.844 17.714 ( -0.979 -1.697 1.106) 2.249 17.911 ( 1.957 -5.166 1.055) 5.624 17.952 ( -0.031 -5.798 -1.785) 6.067 18.032 ( 3.768 -2.587 -0.902) 4.659 18.127 ( -3.743 -8.584 -2.573) 9.712 18.535 ( -3.570 2.722 13.518) 14.244 18.619 ( 3.238 1.609 9.852) 10.494 18.934 ( -4.686 3.923 -2.379) 6.558 19.007 ( 4.258 -2.670 -2.350) 5.548 19.432 ( 4.902 6.033 -13.825) 15.861 19.496 ( -4.789 2.573 -14.496) 15.482 20.890 ( 3.276 -1.595 1.759) 4.046 20.898 ( -3.206 -2.222 1.552) 4.198 22.702 ( -0.431 1.708 -1.393) 2.246 22.702 ( 0.429 1.676 -1.429) 2.244 ======================= Grid point 223 (55/55) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-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 3.36e-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 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 0.000 6.613) 6.613 1.561 ( 0.000 0.000 -6.984) 6.984 1.931 ( -0.000 -0.000 -1.923) 1.923 1.931 ( -0.000 0.000 -1.923) 1.923 1.999 ( 0.000 0.000 12.510) 12.510 2.120 ( 0.000 0.000 6.990) 6.990 2.256 ( 0.000 0.000 1.149) 1.149 2.464 ( 0.000 0.000 -13.545) 13.545 2.555 ( 0.000 -0.000 0.697) 0.697 2.555 ( 0.000 0.000 0.697) 0.697 3.052 ( 0.000 -0.000 3.029) 3.029 3.052 ( 0.000 0.000 3.029) 3.029 3.076 ( -0.000 0.000 -0.853) 0.853 3.130 ( 0.000 0.000 -7.164) 7.164 3.406 ( -0.000 -0.000 -0.481) 0.481 3.406 ( 0.000 0.000 -0.481) 0.481 3.674 ( 0.000 0.000 -1.604) 1.604 3.674 ( 0.000 0.000 -1.604) 1.604 4.211 ( 0.000 -0.000 9.548) 9.548 4.247 ( -0.000 0.000 1.060) 1.060 4.247 ( -0.000 0.000 1.060) 1.060 4.293 ( 0.000 0.000 7.240) 7.240 4.405 ( 0.000 0.000 -1.755) 1.755 4.535 ( 0.000 -0.000 -8.101) 8.101 4.578 ( 0.000 0.000 -0.073) 0.073 4.578 ( 0.000 0.000 -0.073) 0.073 4.791 ( 0.000 0.000 7.331) 7.331 4.883 ( 0.000 0.000 1.883) 1.883 4.922 ( 0.000 0.000 -1.323) 1.323 4.948 ( 0.000 0.000 -7.700) 7.700 5.485 ( 0.000 0.000 8.009) 8.009 5.529 ( 0.000 0.000 4.002) 4.002 5.895 ( 0.000 0.000 -4.192) 4.192 5.912 ( 0.000 0.000 -5.041) 5.041 6.651 ( 0.000 0.000 -0.236) 0.236 6.651 ( 0.000 0.000 -0.236) 0.236 7.268 ( 0.000 0.000 -0.666) 0.666 7.268 ( 0.000 0.000 -0.666) 0.666 7.384 ( -0.000 0.000 0.530) 0.530 7.451 ( 0.000 0.000 -6.117) 6.117 7.849 ( 0.000 0.000 2.367) 2.367 7.917 ( 0.000 -0.000 -4.396) 4.396 7.990 ( -0.000 0.000 0.111) 0.111 7.990 ( 0.000 0.000 0.111) 0.111 8.341 ( 0.000 0.000 1.911) 1.911 8.385 ( 0.000 -0.000 -2.320) 2.320 8.421 ( -0.000 0.000 0.136) 0.136 8.421 ( 0.000 0.000 0.136) 0.136 8.479 ( 0.000 0.000 -1.775) 1.775 8.479 ( 0.000 0.000 -1.775) 1.775 8.759 ( 0.000 0.000 2.854) 2.854 8.798 ( 0.000 0.000 -1.026) 1.026 10.033 ( 0.000 0.000 2.233) 2.233 10.050 ( 0.000 0.000 0.689) 0.689 10.326 ( -0.000 -0.000 8.571) 8.571 10.326 ( -0.000 0.000 8.571) 8.571 10.355 ( 0.000 0.000 0.803) 0.803 10.375 ( 0.000 0.000 -1.442) 1.442 10.711 ( 0.000 -0.000 -6.715) 6.715 10.711 ( -0.000 0.000 -6.715) 6.715 10.967 ( -0.000 0.000 4.217) 4.217 10.996 ( 0.000 0.000 1.149) 1.149 11.228 ( 0.000 -0.000 0.647) 0.647 11.228 ( -0.000 0.000 0.647) 0.647 11.275 ( 0.000 0.000 0.303) 0.303 11.328 ( 0.000 0.000 -5.005) 5.005 11.451 ( 0.000 -0.000 -0.038) 0.038 11.451 ( 0.000 0.000 -0.038) 0.038 12.759 ( 0.000 0.000 1.360) 1.360 12.759 ( 0.000 0.000 1.360) 1.360 13.113 ( 0.000 0.000 -2.295) 2.295 13.113 ( 0.000 0.000 -2.295) 2.295 14.401 ( 0.000 0.000 29.163) 29.163 14.403 ( 0.000 -0.000 27.803) 27.803 14.654 ( -0.000 0.000 -1.970) 1.970 14.654 ( 0.000 0.000 -1.970) 1.970 15.103 ( -0.000 0.000 -22.832) 22.832 15.132 ( -0.000 -0.000 -24.632) 24.632 15.203 ( 0.000 0.000 -1.187) 1.187 15.203 ( 0.000 0.000 -1.187) 1.187 17.631 ( 0.000 0.000 5.787) 5.787 17.697 ( 0.000 0.000 0.039) 0.039 17.854 ( 0.000 0.000 -0.233) 0.233 17.894 ( 0.000 0.000 -3.543) 3.543 18.026 ( 0.000 0.000 -0.713) 0.713 18.026 ( 0.000 0.000 -0.713) 0.713 18.553 ( 0.000 0.000 15.502) 15.502 18.640 ( 0.000 0.000 8.954) 8.954 18.976 ( 0.000 0.000 -1.947) 1.947 18.976 ( 0.000 0.000 -1.947) 1.947 19.488 ( 0.000 0.000 -14.024) 14.024 19.530 ( 0.000 0.000 -16.242) 16.242 20.873 ( 0.000 0.000 1.963) 1.963 20.873 ( 0.000 0.000 1.963) 1.963 22.720 ( 0.000 0.000 -1.375) 1.375 22.720 ( 0.000 0.000 -1.375) 1.375 =================== 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 3/31104 10.0 596.399 596.399 666.729 0.000 -0.000 0.000 3/31104 20.0 114.053 114.053 187.052 0.000 -0.000 0.000 3/31104 30.0 47.670 47.670 76.187 0.000 -0.000 0.000 3/31104 40.0 27.752 27.752 41.979 0.000 -0.000 0.000 3/31104 50.0 19.028 19.028 27.681 0.000 -0.000 0.000 3/31104 60.0 14.270 14.270 20.254 0.000 -0.000 0.000 3/31104 70.0 11.312 11.312 15.806 0.000 -0.000 0.000 3/31104 80.0 9.319 9.319 12.882 0.000 -0.000 0.000 3/31104 90.0 7.901 7.901 10.834 0.000 -0.000 0.000 3/31104 100.0 6.851 6.851 9.333 0.000 -0.000 0.000 3/31104 110.0 6.048 6.048 8.193 0.000 -0.000 0.000 3/31104 120.0 5.417 5.417 7.303 0.000 -0.000 0.000 3/31104 130.0 4.909 4.909 6.590 0.000 -0.000 0.000 3/31104 140.0 4.493 4.493 6.009 0.000 -0.000 0.000 3/31104 150.0 4.146 4.146 5.526 0.000 -0.000 0.000 3/31104 160.0 3.852 3.852 5.119 0.000 -0.000 0.000 3/31104 170.0 3.599 3.599 4.772 0.000 -0.000 0.000 3/31104 180.0 3.380 3.380 4.472 0.000 -0.000 0.000 3/31104 190.0 3.188 3.188 4.210 0.000 -0.000 0.000 3/31104 200.0 3.018 3.018 3.979 0.000 -0.000 0.000 3/31104 210.0 2.866 2.866 3.774 0.000 -0.000 0.000 3/31104 220.0 2.730 2.730 3.591 0.000 -0.000 0.000 3/31104 230.0 2.606 2.606 3.425 0.000 -0.000 0.000 3/31104 240.0 2.494 2.494 3.276 0.000 -0.000 0.000 3/31104 250.0 2.392 2.392 3.140 0.000 -0.000 0.000 3/31104 260.0 2.298 2.298 3.015 0.000 -0.000 0.000 3/31104 270.0 2.212 2.212 2.900 0.000 -0.000 0.000 3/31104 280.0 2.132 2.132 2.795 0.000 -0.000 0.000 3/31104 290.0 2.058 2.058 2.697 0.000 -0.000 0.000 3/31104 300.0 1.989 1.989 2.606 0.000 -0.000 0.000 3/31104 310.0 1.924 1.924 2.521 0.000 -0.000 0.000 3/31104 320.0 1.864 1.864 2.442 0.000 -0.000 0.000 3/31104 330.0 1.808 1.808 2.368 0.000 -0.000 0.000 3/31104 340.0 1.755 1.755 2.298 0.000 -0.000 0.000 3/31104 350.0 1.705 1.705 2.232 0.000 -0.000 0.000 3/31104 360.0 1.657 1.657 2.171 0.000 -0.000 0.000 3/31104 370.0 1.613 1.613 2.112 0.000 -0.000 0.000 3/31104 380.0 1.571 1.571 2.057 0.000 -0.000 0.000 3/31104 390.0 1.531 1.531 2.005 0.000 -0.000 0.000 3/31104 400.0 1.493 1.493 1.955 0.000 -0.000 0.000 3/31104 410.0 1.456 1.456 1.908 0.000 -0.000 0.000 3/31104 420.0 1.422 1.422 1.862 0.000 -0.000 0.000 3/31104 430.0 1.389 1.389 1.820 0.000 -0.000 0.000 3/31104 440.0 1.358 1.358 1.779 0.000 -0.000 0.000 3/31104 450.0 1.328 1.328 1.739 0.000 -0.000 0.000 3/31104 460.0 1.299 1.299 1.702 0.000 -0.000 0.000 3/31104 470.0 1.272 1.272 1.666 0.000 -0.000 0.000 3/31104 480.0 1.246 1.246 1.632 0.000 -0.000 0.000 3/31104 490.0 1.220 1.220 1.599 0.000 -0.000 0.000 3/31104 500.0 1.196 1.196 1.567 0.000 -0.000 0.000 3/31104 510.0 1.173 1.173 1.537 0.000 -0.000 0.000 3/31104 520.0 1.150 1.150 1.508 0.000 -0.000 0.000 3/31104 530.0 1.129 1.129 1.479 0.000 -0.000 0.000 3/31104 540.0 1.108 1.108 1.452 0.000 -0.000 0.000 3/31104 550.0 1.088 1.088 1.426 0.000 -0.000 0.000 3/31104 560.0 1.069 1.069 1.401 0.000 -0.000 0.000 3/31104 570.0 1.050 1.050 1.377 0.000 -0.000 0.000 3/31104 580.0 1.032 1.032 1.353 0.000 -0.000 0.000 3/31104 590.0 1.015 1.015 1.331 0.000 -0.000 0.000 3/31104 600.0 0.998 0.998 1.309 0.000 -0.000 0.000 3/31104 610.0 0.982 0.982 1.287 0.000 -0.000 0.000 3/31104 620.0 0.966 0.966 1.267 0.000 -0.000 0.000 3/31104 630.0 0.951 0.951 1.247 0.000 -0.000 0.000 3/31104 640.0 0.936 0.936 1.228 0.000 -0.000 0.000 3/31104 650.0 0.922 0.922 1.209 0.000 -0.000 0.000 3/31104 660.0 0.908 0.908 1.191 0.000 -0.000 0.000 3/31104 670.0 0.895 0.895 1.173 0.000 -0.000 0.000 3/31104 680.0 0.882 0.882 1.156 0.000 -0.000 0.000 3/31104 690.0 0.869 0.869 1.139 0.000 -0.000 0.000 3/31104 700.0 0.857 0.857 1.123 0.000 -0.000 0.000 3/31104 710.0 0.845 0.845 1.108 0.000 -0.000 0.000 3/31104 720.0 0.833 0.833 1.092 0.000 -0.000 0.000 3/31104 730.0 0.822 0.822 1.078 0.000 -0.000 0.000 3/31104 740.0 0.811 0.811 1.063 0.000 -0.000 0.000 3/31104 750.0 0.800 0.800 1.049 0.000 -0.000 0.000 3/31104 760.0 0.789 0.789 1.035 0.000 -0.000 0.000 3/31104 770.0 0.779 0.779 1.022 0.000 -0.000 0.000 3/31104 780.0 0.769 0.769 1.009 0.000 -0.000 0.000 3/31104 790.0 0.760 0.760 0.996 0.000 -0.000 0.000 3/31104 800.0 0.750 0.750 0.984 0.000 -0.000 0.000 3/31104 810.0 0.741 0.741 0.972 0.000 -0.000 0.000 3/31104 820.0 0.732 0.732 0.960 0.000 -0.000 0.000 3/31104 830.0 0.723 0.723 0.949 0.000 -0.000 0.000 3/31104 840.0 0.715 0.715 0.937 0.000 -0.000 0.000 3/31104 850.0 0.706 0.706 0.927 0.000 -0.000 0.000 3/31104 860.0 0.698 0.698 0.916 0.000 -0.000 0.000 3/31104 870.0 0.690 0.690 0.905 0.000 -0.000 0.000 3/31104 880.0 0.682 0.682 0.895 0.000 -0.000 0.000 3/31104 890.0 0.675 0.675 0.885 0.000 -0.000 0.000 3/31104 900.0 0.667 0.667 0.875 0.000 -0.000 0.000 3/31104 910.0 0.660 0.660 0.866 0.000 -0.000 0.000 3/31104 920.0 0.653 0.653 0.856 0.000 -0.000 0.000 3/31104 930.0 0.646 0.646 0.847 0.000 -0.000 0.000 3/31104 940.0 0.639 0.639 0.838 0.000 -0.000 0.000 3/31104 950.0 0.632 0.632 0.830 0.000 -0.000 0.000 3/31104 960.0 0.626 0.626 0.821 0.000 -0.000 0.000 3/31104 970.0 0.619 0.619 0.813 0.000 -0.000 0.000 3/31104 980.0 0.613 0.613 0.804 0.000 -0.000 0.000 3/31104 990.0 0.607 0.607 0.796 0.000 -0.000 0.000 3/31104 1000.0 0.601 0.601 0.788 0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:49:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|