----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:35:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.374225010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.191283179999999 Atomic positions (fractional): *1 K 0.47230444708953 0.25000000000000 0.08111608826485 39.098 *2 K 0.79069332838807 0.04305122012462 0.79179556381000 39.098 3 K 0.97230444708953 0.25000000000000 0.41888391173515 39.098 4 K 0.70930667161193 0.95694877987538 0.29179556381000 39.098 5 K 0.29069332838807 0.45694877987538 0.70820443619000 39.098 6 K 0.29069332838807 0.04305122012462 0.70820443619000 39.098 7 K 0.20930667161193 0.95694877987538 0.20820443619000 39.098 8 K 0.52769555291047 0.75000000000000 0.91888391173515 39.098 9 K 0.20930667161193 0.54305122012462 0.20820443619000 39.098 10 K 0.02769555291047 0.75000000000000 0.58111608826485 39.098 11 K 0.70930667161193 0.54305122012462 0.29179556381000 39.098 12 K 0.79069332838807 0.45694877987538 0.79179556381000 39.098 *13 Cl 0.45050128705957 0.75000000000000 0.48591567882367 35.453 14 Cl 0.95050128705957 0.75000000000000 0.01408432117633 35.453 15 Cl 0.54949871294043 0.25000000000000 0.51408432117633 35.453 16 Cl 0.04949871294043 0.25000000000000 0.98591567882367 35.453 *17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.374225010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.191283179999999 Atomic positions (fractional): *1 K 0.47230444708953 0.25000000000000 0.08111608826485 39.098 > 1 *2 K 0.79069332838807 0.04305122012462 0.79179556381000 39.098 > 2 3 K 0.97230444708953 0.25000000000000 0.41888391173515 39.098 > 3 4 K 0.70930667161193 0.95694877987538 0.29179556381000 39.098 > 4 5 K 0.29069332838807 0.45694877987538 0.70820443619000 39.098 > 5 6 K 0.29069332838807 0.04305122012462 0.70820443619000 39.098 > 6 7 K 0.20930667161193 0.95694877987538 0.20820443619000 39.098 > 7 8 K 0.52769555291047 0.75000000000000 0.91888391173515 39.098 > 8 9 K 0.20930667161193 0.54305122012462 0.20820443619000 39.098 > 9 10 K 0.02769555291047 0.75000000000000 0.58111608826485 39.098 > 10 11 K 0.70930667161193 0.54305122012462 0.29179556381000 39.098 > 11 12 K 0.79069332838807 0.45694877987538 0.79179556381000 39.098 > 12 *13 Cl 0.45050128705957 0.75000000000000 0.48591567882367 35.453 > 13 14 Cl 0.95050128705957 0.75000000000000 0.01408432117633 35.453 > 14 15 Cl 0.54949871294043 0.25000000000000 0.51408432117633 35.453 > 15 16 Cl 0.04949871294043 0.25000000000000 0.98591567882367 35.453 > 16 *17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 17 18 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 20 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.748450020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.382566359999998 Atomic positions (fractional): *1 K 0.23615222354477 0.25000000000000 0.04055804413243 39.098 > 1 2 K 0.73615222354477 0.25000000000000 0.04055804413243 39.098 > 1 3 K 0.23615222354477 0.25000000000000 0.54055804413243 39.098 > 1 4 K 0.73615222354477 0.25000000000000 0.54055804413243 39.098 > 1 *5 K 0.39534666419404 0.04305122012462 0.39589778190500 39.098 > 2 6 K 0.89534666419404 0.04305122012462 0.39589778190500 39.098 > 2 7 K 0.39534666419404 0.04305122012462 0.89589778190500 39.098 > 2 8 K 0.89534666419404 0.04305122012462 0.89589778190500 39.098 > 2 9 K 0.48615222354477 0.25000000000000 0.20944195586757 39.098 > 3 10 K 0.98615222354477 0.25000000000000 0.20944195586757 39.098 > 3 11 K 0.48615222354477 0.25000000000000 0.70944195586757 39.098 > 3 12 K 0.98615222354477 0.25000000000000 0.70944195586757 39.098 > 3 13 K 0.35465333580596 0.95694877987538 0.14589778190500 39.098 > 4 14 K 0.85465333580596 0.95694877987538 0.14589778190500 39.098 > 4 15 K 0.35465333580596 0.95694877987538 0.64589778190500 39.098 > 4 16 K 0.85465333580596 0.95694877987538 0.64589778190500 39.098 > 4 17 K 0.14534666419404 0.45694877987538 0.35410221809500 39.098 > 5 18 K 0.64534666419404 0.45694877987538 0.35410221809500 39.098 > 5 19 K 0.14534666419404 0.45694877987538 0.85410221809500 39.098 > 5 20 K 0.64534666419404 0.45694877987538 0.85410221809500 39.098 > 5 21 K 0.14534666419404 0.04305122012462 0.35410221809500 39.098 > 6 22 K 0.64534666419404 0.04305122012462 0.35410221809500 39.098 > 6 23 K 0.14534666419404 0.04305122012462 0.85410221809500 39.098 > 6 24 K 0.64534666419404 0.04305122012462 0.85410221809500 39.098 > 6 25 K 0.10465333580596 0.95694877987538 0.10410221809500 39.098 > 7 26 K 0.60465333580596 0.95694877987538 0.10410221809500 39.098 > 7 27 K 0.10465333580596 0.95694877987538 0.60410221809500 39.098 > 7 28 K 0.60465333580596 0.95694877987538 0.60410221809500 39.098 > 7 29 K 0.26384777645523 0.75000000000000 0.45944195586758 39.098 > 8 30 K 0.76384777645523 0.75000000000000 0.45944195586758 39.098 > 8 31 K 0.26384777645523 0.75000000000000 0.95944195586758 39.098 > 8 32 K 0.76384777645523 0.75000000000000 0.95944195586758 39.098 > 8 33 K 0.10465333580596 0.54305122012462 0.10410221809500 39.098 > 9 34 K 0.60465333580596 0.54305122012462 0.10410221809500 39.098 > 9 35 K 0.10465333580596 0.54305122012462 0.60410221809500 39.098 > 9 36 K 0.60465333580596 0.54305122012462 0.60410221809500 39.098 > 9 37 K 0.01384777645523 0.75000000000000 0.29055804413242 39.098 > 10 38 K 0.51384777645523 0.75000000000000 0.29055804413242 39.098 > 10 39 K 0.01384777645523 0.75000000000000 0.79055804413242 39.098 > 10 40 K 0.51384777645523 0.75000000000000 0.79055804413242 39.098 > 10 41 K 0.35465333580596 0.54305122012462 0.14589778190500 39.098 > 11 42 K 0.85465333580596 0.54305122012462 0.14589778190500 39.098 > 11 43 K 0.35465333580596 0.54305122012462 0.64589778190500 39.098 > 11 44 K 0.85465333580596 0.54305122012462 0.64589778190500 39.098 > 11 45 K 0.39534666419404 0.45694877987538 0.39589778190500 39.098 > 12 46 K 0.89534666419404 0.45694877987538 0.39589778190500 39.098 > 12 47 K 0.39534666419404 0.45694877987538 0.89589778190500 39.098 > 12 48 K 0.89534666419404 0.45694877987538 0.89589778190500 39.098 > 12 *49 Cl 0.22525064352978 0.75000000000000 0.24295783941183 35.453 > 13 50 Cl 0.72525064352978 0.75000000000000 0.24295783941183 35.453 > 13 51 Cl 0.22525064352978 0.75000000000000 0.74295783941184 35.453 > 13 52 Cl 0.72525064352978 0.75000000000000 0.74295783941184 35.453 > 13 53 Cl 0.47525064352978 0.75000000000000 0.00704216058816 35.453 > 14 54 Cl 0.97525064352978 0.75000000000000 0.00704216058816 35.453 > 14 55 Cl 0.47525064352978 0.75000000000000 0.50704216058816 35.453 > 14 56 Cl 0.97525064352978 0.75000000000000 0.50704216058816 35.453 > 14 57 Cl 0.27474935647022 0.25000000000000 0.25704216058816 35.453 > 15 58 Cl 0.77474935647022 0.25000000000000 0.25704216058816 35.453 > 15 59 Cl 0.27474935647022 0.25000000000000 0.75704216058816 35.453 > 15 60 Cl 0.77474935647022 0.25000000000000 0.75704216058816 35.453 > 15 61 Cl 0.02474935647022 0.25000000000000 0.49295783941184 35.453 > 16 62 Cl 0.52474935647022 0.25000000000000 0.49295783941184 35.453 > 16 63 Cl 0.02474935647022 0.25000000000000 0.99295783941184 35.453 > 16 64 Cl 0.52474935647022 0.25000000000000 0.99295783941184 35.453 > 16 *65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 17 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 17 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 17 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 17 69 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 18 70 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 19 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 19 77 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 20 78 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 20 79 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 20 80 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9445418 0.0000000 0.0000000 0.0000000 2.9849866 0.0000000 0.0000000 0.0000000 2.9210885 -------------------------- Born effective charges -------------------------- 1 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 2 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 3 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 4 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 5 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 6 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 7 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 8 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 9 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 10 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 11 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 12 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 13 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 14 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 15 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 16 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 17 O -2.1267969 0.0661540 -0.0689898 0.0433965 -2.1246539 -0.0755092 0.0602378 0.1114778 -2.0824053 18 O -2.1267969 -0.0661540 0.0689898 -0.0433965 -2.1246539 -0.0755092 -0.0602378 0.1114778 -2.0824053 19 O -2.1267969 0.0661540 0.0689898 0.0433965 -2.1246539 0.0755092 -0.0602378 -0.1114778 -2.0824053 20 O -2.1267969 -0.0661540 -0.0689898 -0.0433965 -2.1246539 0.0755092 0.0602378 -0.1114778 -2.0824053 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.746 Solver_block: 200 / 320 - Time: 0.758 Solver_block: 300 / 320 - Time: 0.754 Solver_block: 320 / 320 - Time: 0.218 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.493 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 19:35:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:35:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.374225010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.191283179999999 Atomic positions (fractional): 1 K 0.47230444708953 0.25000000000000 0.08111608826485 39.098 2 K 0.79069332838807 0.04305122012462 0.79179556381000 39.098 3 K 0.97230444708953 0.25000000000000 0.41888391173515 39.098 4 K 0.70930667161193 0.95694877987538 0.29179556381000 39.098 5 K 0.29069332838807 0.45694877987538 0.70820443619000 39.098 6 K 0.29069332838807 0.04305122012462 0.70820443619000 39.098 7 K 0.20930667161193 0.95694877987538 0.20820443619000 39.098 8 K 0.52769555291047 0.75000000000000 0.91888391173515 39.098 9 K 0.20930667161193 0.54305122012462 0.20820443619000 39.098 10 K 0.02769555291047 0.75000000000000 0.58111608826485 39.098 11 K 0.70930667161193 0.54305122012462 0.29179556381000 39.098 12 K 0.79069332838807 0.45694877987538 0.79179556381000 39.098 13 Cl 0.45050128705957 0.75000000000000 0.48591567882367 35.453 14 Cl 0.95050128705957 0.75000000000000 0.01408432117633 35.453 15 Cl 0.54949871294043 0.25000000000000 0.51408432117633 35.453 16 Cl 0.04949871294043 0.25000000000000 0.98591567882367 35.453 17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.748450020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.382566359999998 Atomic positions (fractional): 1 K 0.23615222354477 0.25000000000000 0.04055804413243 39.098 > 1 2 K 0.73615222354477 0.25000000000000 0.04055804413243 39.098 > 1 3 K 0.23615222354477 0.25000000000000 0.54055804413243 39.098 > 1 4 K 0.73615222354477 0.25000000000000 0.54055804413243 39.098 > 1 5 K 0.39534666419404 0.04305122012462 0.39589778190500 39.098 > 5 6 K 0.89534666419404 0.04305122012462 0.39589778190500 39.098 > 5 7 K 0.39534666419404 0.04305122012462 0.89589778190500 39.098 > 5 8 K 0.89534666419404 0.04305122012462 0.89589778190500 39.098 > 5 9 K 0.48615222354477 0.25000000000000 0.20944195586757 39.098 > 9 10 K 0.98615222354477 0.25000000000000 0.20944195586757 39.098 > 9 11 K 0.48615222354477 0.25000000000000 0.70944195586757 39.098 > 9 12 K 0.98615222354477 0.25000000000000 0.70944195586757 39.098 > 9 13 K 0.35465333580596 0.95694877987538 0.14589778190500 39.098 > 13 14 K 0.85465333580596 0.95694877987538 0.14589778190500 39.098 > 13 15 K 0.35465333580596 0.95694877987538 0.64589778190500 39.098 > 13 16 K 0.85465333580596 0.95694877987538 0.64589778190500 39.098 > 13 17 K 0.14534666419404 0.45694877987538 0.35410221809500 39.098 > 17 18 K 0.64534666419404 0.45694877987538 0.35410221809500 39.098 > 17 19 K 0.14534666419404 0.45694877987538 0.85410221809500 39.098 > 17 20 K 0.64534666419404 0.45694877987538 0.85410221809500 39.098 > 17 21 K 0.14534666419404 0.04305122012462 0.35410221809500 39.098 > 21 22 K 0.64534666419404 0.04305122012462 0.35410221809500 39.098 > 21 23 K 0.14534666419404 0.04305122012462 0.85410221809500 39.098 > 21 24 K 0.64534666419404 0.04305122012462 0.85410221809500 39.098 > 21 25 K 0.10465333580596 0.95694877987538 0.10410221809500 39.098 > 25 26 K 0.60465333580596 0.95694877987538 0.10410221809500 39.098 > 25 27 K 0.10465333580596 0.95694877987538 0.60410221809500 39.098 > 25 28 K 0.60465333580596 0.95694877987538 0.60410221809500 39.098 > 25 29 K 0.26384777645523 0.75000000000000 0.45944195586758 39.098 > 29 30 K 0.76384777645523 0.75000000000000 0.45944195586758 39.098 > 29 31 K 0.26384777645523 0.75000000000000 0.95944195586758 39.098 > 29 32 K 0.76384777645523 0.75000000000000 0.95944195586758 39.098 > 29 33 K 0.10465333580596 0.54305122012462 0.10410221809500 39.098 > 33 34 K 0.60465333580596 0.54305122012462 0.10410221809500 39.098 > 33 35 K 0.10465333580596 0.54305122012462 0.60410221809500 39.098 > 33 36 K 0.60465333580596 0.54305122012462 0.60410221809500 39.098 > 33 37 K 0.01384777645523 0.75000000000000 0.29055804413242 39.098 > 37 38 K 0.51384777645523 0.75000000000000 0.29055804413242 39.098 > 37 39 K 0.01384777645523 0.75000000000000 0.79055804413242 39.098 > 37 40 K 0.51384777645523 0.75000000000000 0.79055804413242 39.098 > 37 41 K 0.35465333580596 0.54305122012462 0.14589778190500 39.098 > 41 42 K 0.85465333580596 0.54305122012462 0.14589778190500 39.098 > 41 43 K 0.35465333580596 0.54305122012462 0.64589778190500 39.098 > 41 44 K 0.85465333580596 0.54305122012462 0.64589778190500 39.098 > 41 45 K 0.39534666419404 0.45694877987538 0.39589778190500 39.098 > 45 46 K 0.89534666419404 0.45694877987538 0.39589778190500 39.098 > 45 47 K 0.39534666419404 0.45694877987538 0.89589778190500 39.098 > 45 48 K 0.89534666419404 0.45694877987538 0.89589778190500 39.098 > 45 49 Cl 0.22525064352978 0.75000000000000 0.24295783941183 35.453 > 49 50 Cl 0.72525064352978 0.75000000000000 0.24295783941183 35.453 > 49 51 Cl 0.22525064352978 0.75000000000000 0.74295783941184 35.453 > 49 52 Cl 0.72525064352978 0.75000000000000 0.74295783941184 35.453 > 49 53 Cl 0.47525064352978 0.75000000000000 0.00704216058816 35.453 > 53 54 Cl 0.97525064352978 0.75000000000000 0.00704216058816 35.453 > 53 55 Cl 0.47525064352978 0.75000000000000 0.50704216058816 35.453 > 53 56 Cl 0.97525064352978 0.75000000000000 0.50704216058816 35.453 > 53 57 Cl 0.27474935647022 0.25000000000000 0.25704216058816 35.453 > 57 58 Cl 0.77474935647022 0.25000000000000 0.25704216058816 35.453 > 57 59 Cl 0.27474935647022 0.25000000000000 0.75704216058816 35.453 > 57 60 Cl 0.77474935647022 0.25000000000000 0.75704216058816 35.453 > 57 61 Cl 0.02474935647022 0.25000000000000 0.49295783941184 35.453 > 61 62 Cl 0.52474935647022 0.25000000000000 0.49295783941184 35.453 > 61 63 Cl 0.02474935647022 0.25000000000000 0.99295783941184 35.453 > 61 64 Cl 0.52474935647022 0.25000000000000 0.99295783941184 35.453 > 61 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 69 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 73 77 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 77 78 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9445418 0.0000000 0.0000000 0.0000000 2.9849866 0.0000000 0.0000000 0.0000000 2.9210885 -------------------------- Born effective charges -------------------------- 1 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 2 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 3 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 4 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 5 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 6 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 7 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 8 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 9 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 10 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 11 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 12 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 13 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 14 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 15 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 16 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 17 O -2.1267969 0.0661540 -0.0689898 0.0433965 -2.1246539 -0.0755092 0.0602378 0.1114778 -2.0824053 18 O -2.1267969 -0.0661540 0.0689898 -0.0433965 -2.1246539 -0.0755092 -0.0602378 0.1114778 -2.0824053 19 O -2.1267969 0.0661540 0.0689898 0.0433965 -2.1246539 0.0755092 -0.0602378 -0.1114778 -2.0824053 20 O -2.1267969 -0.0661540 -0.0689898 -0.0433965 -2.1246539 0.0755092 0.0602378 -0.1114778 -2.0824053 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 19:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:35:27]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.374225010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.191283179999999 Atomic positions (fractional): 1 K 0.47230444708953 0.25000000000000 0.08111608826485 39.098 2 K 0.79069332838807 0.04305122012462 0.79179556381000 39.098 3 K 0.97230444708953 0.25000000000000 0.41888391173515 39.098 4 K 0.70930667161193 0.95694877987538 0.29179556381000 39.098 5 K 0.29069332838807 0.45694877987538 0.70820443619000 39.098 6 K 0.29069332838807 0.04305122012462 0.70820443619000 39.098 7 K 0.20930667161193 0.95694877987538 0.20820443619000 39.098 8 K 0.52769555291047 0.75000000000000 0.91888391173515 39.098 9 K 0.20930667161193 0.54305122012462 0.20820443619000 39.098 10 K 0.02769555291047 0.75000000000000 0.58111608826485 39.098 11 K 0.70930667161193 0.54305122012462 0.29179556381000 39.098 12 K 0.79069332838807 0.45694877987538 0.79179556381000 39.098 13 Cl 0.45050128705957 0.75000000000000 0.48591567882367 35.453 14 Cl 0.95050128705957 0.75000000000000 0.01408432117633 35.453 15 Cl 0.54949871294043 0.25000000000000 0.51408432117633 35.453 16 Cl 0.04949871294043 0.25000000000000 0.98591567882367 35.453 17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.748450020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.245006770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.382566359999998 Atomic positions (fractional): 1 K 0.23615222354477 0.25000000000000 0.04055804413243 39.098 > 1 2 K 0.73615222354477 0.25000000000000 0.04055804413243 39.098 > 1 3 K 0.23615222354477 0.25000000000000 0.54055804413243 39.098 > 1 4 K 0.73615222354477 0.25000000000000 0.54055804413243 39.098 > 1 5 K 0.39534666419404 0.04305122012462 0.39589778190500 39.098 > 5 6 K 0.89534666419404 0.04305122012462 0.39589778190500 39.098 > 5 7 K 0.39534666419404 0.04305122012462 0.89589778190500 39.098 > 5 8 K 0.89534666419404 0.04305122012462 0.89589778190500 39.098 > 5 9 K 0.48615222354477 0.25000000000000 0.20944195586757 39.098 > 9 10 K 0.98615222354477 0.25000000000000 0.20944195586757 39.098 > 9 11 K 0.48615222354477 0.25000000000000 0.70944195586757 39.098 > 9 12 K 0.98615222354477 0.25000000000000 0.70944195586757 39.098 > 9 13 K 0.35465333580596 0.95694877987538 0.14589778190500 39.098 > 13 14 K 0.85465333580596 0.95694877987538 0.14589778190500 39.098 > 13 15 K 0.35465333580596 0.95694877987538 0.64589778190500 39.098 > 13 16 K 0.85465333580596 0.95694877987538 0.64589778190500 39.098 > 13 17 K 0.14534666419404 0.45694877987538 0.35410221809500 39.098 > 17 18 K 0.64534666419404 0.45694877987538 0.35410221809500 39.098 > 17 19 K 0.14534666419404 0.45694877987538 0.85410221809500 39.098 > 17 20 K 0.64534666419404 0.45694877987538 0.85410221809500 39.098 > 17 21 K 0.14534666419404 0.04305122012462 0.35410221809500 39.098 > 21 22 K 0.64534666419404 0.04305122012462 0.35410221809500 39.098 > 21 23 K 0.14534666419404 0.04305122012462 0.85410221809500 39.098 > 21 24 K 0.64534666419404 0.04305122012462 0.85410221809500 39.098 > 21 25 K 0.10465333580596 0.95694877987538 0.10410221809500 39.098 > 25 26 K 0.60465333580596 0.95694877987538 0.10410221809500 39.098 > 25 27 K 0.10465333580596 0.95694877987538 0.60410221809500 39.098 > 25 28 K 0.60465333580596 0.95694877987538 0.60410221809500 39.098 > 25 29 K 0.26384777645523 0.75000000000000 0.45944195586758 39.098 > 29 30 K 0.76384777645523 0.75000000000000 0.45944195586758 39.098 > 29 31 K 0.26384777645523 0.75000000000000 0.95944195586758 39.098 > 29 32 K 0.76384777645523 0.75000000000000 0.95944195586758 39.098 > 29 33 K 0.10465333580596 0.54305122012462 0.10410221809500 39.098 > 33 34 K 0.60465333580596 0.54305122012462 0.10410221809500 39.098 > 33 35 K 0.10465333580596 0.54305122012462 0.60410221809500 39.098 > 33 36 K 0.60465333580596 0.54305122012462 0.60410221809500 39.098 > 33 37 K 0.01384777645523 0.75000000000000 0.29055804413242 39.098 > 37 38 K 0.51384777645523 0.75000000000000 0.29055804413242 39.098 > 37 39 K 0.01384777645523 0.75000000000000 0.79055804413242 39.098 > 37 40 K 0.51384777645523 0.75000000000000 0.79055804413242 39.098 > 37 41 K 0.35465333580596 0.54305122012462 0.14589778190500 39.098 > 41 42 K 0.85465333580596 0.54305122012462 0.14589778190500 39.098 > 41 43 K 0.35465333580596 0.54305122012462 0.64589778190500 39.098 > 41 44 K 0.85465333580596 0.54305122012462 0.64589778190500 39.098 > 41 45 K 0.39534666419404 0.45694877987538 0.39589778190500 39.098 > 45 46 K 0.89534666419404 0.45694877987538 0.39589778190500 39.098 > 45 47 K 0.39534666419404 0.45694877987538 0.89589778190500 39.098 > 45 48 K 0.89534666419404 0.45694877987538 0.89589778190500 39.098 > 45 49 Cl 0.22525064352978 0.75000000000000 0.24295783941183 35.453 > 49 50 Cl 0.72525064352978 0.75000000000000 0.24295783941183 35.453 > 49 51 Cl 0.22525064352978 0.75000000000000 0.74295783941184 35.453 > 49 52 Cl 0.72525064352978 0.75000000000000 0.74295783941184 35.453 > 49 53 Cl 0.47525064352978 0.75000000000000 0.00704216058816 35.453 > 53 54 Cl 0.97525064352978 0.75000000000000 0.00704216058816 35.453 > 53 55 Cl 0.47525064352978 0.75000000000000 0.50704216058816 35.453 > 53 56 Cl 0.97525064352978 0.75000000000000 0.50704216058816 35.453 > 53 57 Cl 0.27474935647022 0.25000000000000 0.25704216058816 35.453 > 57 58 Cl 0.77474935647022 0.25000000000000 0.25704216058816 35.453 > 57 59 Cl 0.27474935647022 0.25000000000000 0.75704216058816 35.453 > 57 60 Cl 0.77474935647022 0.25000000000000 0.75704216058816 35.453 > 57 61 Cl 0.02474935647022 0.25000000000000 0.49295783941184 35.453 > 61 62 Cl 0.52474935647022 0.25000000000000 0.49295783941184 35.453 > 61 63 Cl 0.02474935647022 0.25000000000000 0.99295783941184 35.453 > 61 64 Cl 0.52474935647022 0.25000000000000 0.99295783941184 35.453 > 61 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 69 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 69 70 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 73 77 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 77 78 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 77 79 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 77 80 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9445418 0.0000000 0.0000000 0.0000000 2.9849866 0.0000000 0.0000000 0.0000000 2.9210885 -------------------------- Born effective charges -------------------------- 1 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 2 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 3 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 4 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 5 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 6 K 1.1452916 -0.0230376 0.0937299 -0.0030640 1.0430251 0.0723097 0.0927153 0.0683962 1.1162565 7 K 1.1452916 -0.0230376 -0.0937299 -0.0030640 1.0430251 -0.0723097 -0.0927153 -0.0683962 1.1162565 8 K 1.0254751 0.0000000 0.0434426 0.0000000 1.2167083 0.0000000 0.0314977 0.0000000 1.0282625 9 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 10 K 1.0254751 0.0000000 -0.0434426 0.0000000 1.2167083 0.0000000 -0.0314977 0.0000000 1.0282625 11 K 1.1452916 0.0230376 0.0937299 0.0030640 1.0430251 -0.0723097 0.0927153 -0.0683962 1.1162565 12 K 1.1452916 0.0230376 -0.0937299 0.0030640 1.0430251 0.0723097 -0.0927153 0.0683962 1.1162565 13 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 14 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 15 Cl -1.1892612 0.0000000 0.0162247 0.0000000 -1.1781047 0.0000000 0.0280663 0.0000000 -1.1783701 16 Cl -1.1892612 0.0000000 -0.0162247 0.0000000 -1.1781047 0.0000000 -0.0280663 0.0000000 -1.1783701 17 O -2.1267969 0.0661540 -0.0689898 0.0433965 -2.1246539 -0.0755092 0.0602378 0.1114778 -2.0824053 18 O -2.1267969 -0.0661540 0.0689898 -0.0433965 -2.1246539 -0.0755092 -0.0602378 0.1114778 -2.0824053 19 O -2.1267969 0.0661540 0.0689898 0.0433965 -2.1246539 0.0755092 -0.0602378 -0.1114778 -2.0824053 20 O -2.1267969 -0.0661540 -0.0689898 -0.0433965 -2.1246539 0.0755092 0.0602378 -0.1114778 -2.0824053 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 315, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 1.105 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.912 ( 0.000 0.000 0.000) 0.000 6.962 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 8.682 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000 9.597 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 22.649 0.000 0.000) 22.649 0.452 ( 21.897 0.000 0.000) 21.897 0.799 ( 38.110 0.000 0.000) 38.110 1.156 ( 4.650 0.000 0.000) 4.650 1.270 ( 4.054 0.000 0.000) 4.054 1.419 ( 0.332 0.000 0.000) 0.332 1.563 ( -11.261 0.000 0.000) 11.261 1.588 ( 13.143 0.000 0.000) 13.143 1.862 ( -8.248 0.000 0.000) 8.248 1.870 ( -14.029 0.000 0.000) 14.029 1.886 ( -3.764 0.000 0.000) 3.764 1.927 ( -3.961 0.000 0.000) 3.961 2.038 ( -0.935 0.000 0.000) 0.935 2.070 ( 7.324 0.000 0.000) 7.324 2.082 ( -0.664 0.000 0.000) 0.664 2.107 ( -16.947 0.000 0.000) 16.947 2.324 ( 4.733 0.000 0.000) 4.733 2.520 ( -3.576 0.000 0.000) 3.576 2.801 ( -11.021 0.000 0.000) 11.021 2.874 ( -2.291 0.000 0.000) 2.291 2.878 ( 8.315 0.000 0.000) 8.315 2.975 ( -2.445 0.000 0.000) 2.445 2.995 ( 11.414 0.000 0.000) 11.414 3.173 ( 0.311 0.000 0.000) 0.311 3.201 ( -0.371 0.000 0.000) 0.371 3.312 ( 7.191 0.000 0.000) 7.191 3.342 ( 1.361 0.000 0.000) 1.361 3.515 ( -5.355 0.000 0.000) 5.355 3.640 ( 6.080 0.000 0.000) 6.080 3.697 ( 0.673 0.000 0.000) 0.673 3.736 ( 2.923 0.000 0.000) 2.923 3.825 ( -3.523 0.000 0.000) 3.523 3.830 ( -1.494 0.000 0.000) 1.494 3.902 ( 1.461 0.000 0.000) 1.461 3.963 ( 7.429 0.000 0.000) 7.429 3.994 ( 3.436 0.000 0.000) 3.436 4.013 ( 3.650 0.000 0.000) 3.650 4.044 ( 4.909 0.000 0.000) 4.909 4.066 ( 1.652 0.000 0.000) 1.652 4.090 ( 3.719 0.000 0.000) 3.719 4.188 ( 8.737 0.000 0.000) 8.737 4.199 ( -1.167 0.000 0.000) 1.167 4.375 ( -6.851 0.000 0.000) 6.851 4.584 ( 4.779 0.000 0.000) 4.779 4.715 ( 0.736 0.000 0.000) 0.736 5.529 ( -13.085 0.000 0.000) 13.085 5.765 ( -10.445 0.000 0.000) 10.445 6.048 ( -9.284 0.000 0.000) 9.284 7.018 ( 12.164 0.000 0.000) 12.164 7.034 ( 5.509 0.000 0.000) 5.509 7.036 ( 7.662 0.000 0.000) 7.662 7.276 ( 0.306 0.000 0.000) 0.306 7.398 ( 9.381 0.000 0.000) 9.381 8.456 ( -8.315 0.000 0.000) 8.315 8.498 ( 4.255 0.000 0.000) 4.255 8.507 ( -6.156 0.000 0.000) 6.156 8.538 ( -0.483 0.000 0.000) 0.483 8.929 ( 4.929 0.000 0.000) 4.929 9.300 ( -6.513 0.000 0.000) 6.513 9.652 ( -4.629 0.000 0.000) 4.629 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 15.450 0.000 0.000) 15.450 0.872 ( 21.267 0.000 0.000) 21.267 1.253 ( 4.616 0.000 0.000) 4.616 1.317 ( 10.379 0.000 0.000) 10.379 1.394 ( 7.946 0.000 0.000) 7.946 1.395 ( -2.705 0.000 0.000) 2.705 1.404 ( -3.509 0.000 0.000) 3.509 1.636 ( -7.988 0.000 0.000) 7.988 1.684 ( -9.677 0.000 0.000) 9.677 1.716 ( -13.944 0.000 0.000) 13.944 1.820 ( -6.236 0.000 0.000) 6.236 1.925 ( 19.712 0.000 0.000) 19.712 1.947 ( -8.634 0.000 0.000) 8.634 1.975 ( -1.423 0.000 0.000) 1.423 2.079 ( 12.272 0.000 0.000) 12.272 2.169 ( -1.605 0.000 0.000) 1.605 2.307 ( -4.559 0.000 0.000) 4.559 2.459 ( -1.887 0.000 0.000) 1.887 2.704 ( 3.758 0.000 0.000) 3.758 2.770 ( -6.849 0.000 0.000) 6.849 2.988 ( 2.146 0.000 0.000) 2.146 3.002 ( 3.381 0.000 0.000) 3.381 3.188 ( -1.716 0.000 0.000) 1.716 3.189 ( 7.331 0.000 0.000) 7.331 3.193 ( 2.158 0.000 0.000) 2.158 3.372 ( 1.067 0.000 0.000) 1.067 3.399 ( -5.926 0.000 0.000) 5.926 3.418 ( 2.658 0.000 0.000) 2.658 3.670 ( -3.181 0.000 0.000) 3.181 3.699 ( -8.842 0.000 0.000) 8.842 3.750 ( 4.102 0.000 0.000) 4.102 3.783 ( 1.830 0.000 0.000) 1.830 3.831 ( 2.577 0.000 0.000) 2.577 3.938 ( 2.393 0.000 0.000) 2.393 4.054 ( 3.478 0.000 0.000) 3.478 4.107 ( 2.180 0.000 0.000) 2.180 4.114 ( 3.154 0.000 0.000) 3.154 4.147 ( 3.572 0.000 0.000) 3.572 4.155 ( 9.124 0.000 0.000) 9.124 4.166 ( 3.532 0.000 0.000) 3.532 4.200 ( 3.699 0.000 0.000) 3.699 4.232 ( -5.370 0.000 0.000) 5.370 4.391 ( 11.059 0.000 0.000) 11.059 4.667 ( 2.849 0.000 0.000) 2.849 4.751 ( 3.766 0.000 0.000) 3.766 5.305 ( -7.721 0.000 0.000) 7.721 5.503 ( -15.659 0.000 0.000) 15.659 5.808 ( -14.704 0.000 0.000) 14.704 7.165 ( 3.625 0.000 0.000) 3.625 7.175 ( 6.849 0.000 0.000) 6.849 7.259 ( 15.207 0.000 0.000) 15.207 7.307 ( 5.004 0.000 0.000) 5.004 7.715 ( 20.510 0.000 0.000) 20.510 8.226 ( -14.949 0.000 0.000) 14.949 8.322 ( -13.133 0.000 0.000) 13.133 8.501 ( -3.841 0.000 0.000) 3.841 8.601 ( 6.117 0.000 0.000) 6.117 9.063 ( 8.522 0.000 0.000) 8.522 9.124 ( -10.914 0.000 0.000) 10.914 9.542 ( -6.452 0.000 0.000) 6.452 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.938 0.000 0.000) 9.938 1.252 ( 16.649 0.000 0.000) 16.649 1.275 ( -13.277 0.000 0.000) 13.277 1.317 ( 1.784 0.000 0.000) 1.784 1.346 ( -0.925 0.000 0.000) 0.925 1.451 ( 6.028 0.000 0.000) 6.028 1.454 ( 5.605 0.000 0.000) 5.605 1.504 ( -9.069 0.000 0.000) 9.069 1.577 ( 1.647 0.000 0.000) 1.647 1.649 ( 1.668 0.000 0.000) 1.668 1.695 ( -5.901 0.000 0.000) 5.901 1.726 ( -12.495 0.000 0.000) 12.495 1.860 ( -3.514 0.000 0.000) 3.514 1.965 ( -11.937 0.000 0.000) 11.937 2.301 ( 18.097 0.000 0.000) 18.097 2.331 ( 2.925 0.000 0.000) 2.925 2.365 ( 1.000 0.000 0.000) 1.000 2.596 ( -11.932 0.000 0.000) 11.932 2.626 ( 25.351 0.000 0.000) 25.351 2.836 ( 7.277 0.000 0.000) 7.277 2.962 ( -4.118 0.000 0.000) 4.118 3.065 ( -14.077 0.000 0.000) 14.077 3.091 ( 5.799 0.000 0.000) 5.799 3.210 ( -5.347 0.000 0.000) 5.347 3.252 ( 3.577 0.000 0.000) 3.577 3.336 ( -5.088 0.000 0.000) 5.088 3.360 ( 2.648 0.000 0.000) 2.648 3.415 ( -2.179 0.000 0.000) 2.179 3.553 ( -1.835 0.000 0.000) 1.835 3.594 ( -4.021 0.000 0.000) 4.021 3.808 ( 1.480 0.000 0.000) 1.480 3.811 ( 0.939 0.000 0.000) 0.939 3.927 ( 6.195 0.000 0.000) 6.195 3.997 ( 3.668 0.000 0.000) 3.668 4.037 ( -4.616 0.000 0.000) 4.616 4.080 ( -5.053 0.000 0.000) 5.053 4.146 ( 2.944 0.000 0.000) 2.944 4.169 ( 1.322 0.000 0.000) 1.322 4.220 ( 2.694 0.000 0.000) 2.694 4.261 ( 0.024 0.000 0.000) 0.024 4.273 ( 3.574 0.000 0.000) 3.574 4.286 ( 3.110 0.000 0.000) 3.110 4.571 ( 7.151 0.000 0.000) 7.151 4.670 ( -2.730 0.000 0.000) 2.730 4.903 ( 12.191 0.000 0.000) 12.191 5.188 ( -16.226 0.000 0.000) 16.226 5.290 ( 6.485 0.000 0.000) 6.485 5.512 ( -14.731 0.000 0.000) 14.731 7.208 ( 1.322 0.000 0.000) 1.322 7.223 ( -0.087 0.000 0.000) 0.087 7.539 ( 16.680 0.000 0.000) 16.680 7.609 ( 20.242 0.000 0.000) 20.242 7.886 ( -17.640 0.000 0.000) 17.640 8.003 ( -19.273 0.000 0.000) 19.273 8.104 ( 16.558 0.000 0.000) 16.558 8.369 ( -10.175 0.000 0.000) 10.175 8.735 ( 7.900 0.000 0.000) 7.900 8.912 ( -10.349 0.000 0.000) 10.349 9.238 ( 9.109 0.000 0.000) 9.109 9.404 ( -7.829 0.000 0.000) 7.829 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 20.830 0.000) 20.830 0.452 ( 0.000 22.614 0.000) 22.614 0.828 ( 0.000 40.189 0.000) 40.189 1.109 ( 0.000 -0.427 0.000) 0.427 1.206 ( 0.000 -2.133 0.000) 2.133 1.410 ( 0.000 -5.821 0.000) 5.821 1.589 ( 0.000 -9.770 0.000) 9.770 1.607 ( 0.000 -8.928 0.000) 8.928 1.673 ( 0.000 -10.642 0.000) 10.642 1.884 ( 0.000 -4.255 0.000) 4.255 1.908 ( 0.000 -3.139 0.000) 3.139 2.006 ( 0.000 -2.365 0.000) 2.365 2.117 ( 0.000 -3.373 0.000) 3.373 2.146 ( 0.000 4.678 0.000) 4.678 2.209 ( 0.000 14.060 0.000) 14.060 2.219 ( 0.000 7.282 0.000) 7.282 2.320 ( 0.000 -1.010 0.000) 1.010 2.453 ( 0.000 -6.645 0.000) 6.645 2.682 ( 0.000 2.602 0.000) 2.602 2.879 ( 0.000 -5.177 0.000) 5.177 2.902 ( 0.000 0.146 0.000) 0.146 3.067 ( 0.000 1.284 0.000) 1.284 3.113 ( 0.000 -4.277 0.000) 4.277 3.200 ( 0.000 -2.394 0.000) 2.394 3.292 ( 0.000 2.253 0.000) 2.253 3.406 ( 0.000 9.740 0.000) 9.740 3.421 ( 0.000 16.582 0.000) 16.582 3.471 ( 0.000 0.900 0.000) 0.900 3.595 ( 0.000 2.672 0.000) 2.672 3.610 ( 0.000 2.914 0.000) 2.914 3.696 ( 0.000 -0.840 0.000) 0.840 3.733 ( 0.000 -5.507 0.000) 5.507 3.822 ( 0.000 -2.999 0.000) 2.999 3.939 ( 0.000 -2.687 0.000) 2.687 3.957 ( 0.000 4.682 0.000) 4.682 3.958 ( 0.000 -3.204 0.000) 3.204 3.961 ( 0.000 3.940 0.000) 3.940 3.996 ( 0.000 0.199 0.000) 0.199 4.095 ( 0.000 3.705 0.000) 3.705 4.118 ( 0.000 3.269 0.000) 3.269 4.123 ( 0.000 6.286 0.000) 6.286 4.294 ( 0.000 -0.269 0.000) 0.269 4.422 ( 0.000 -3.247 0.000) 3.247 4.483 ( 0.000 -3.666 0.000) 3.666 4.637 ( 0.000 6.094 0.000) 6.094 5.563 ( 0.000 -12.564 0.000) 12.564 5.839 ( 0.000 -2.341 0.000) 2.341 6.085 ( 0.000 -5.552 0.000) 5.552 6.916 ( 0.000 0.441 0.000) 0.441 6.952 ( 0.000 -0.414 0.000) 0.414 6.965 ( 0.000 0.290 0.000) 0.290 6.981 ( 0.000 -0.020 0.000) 0.020 7.413 ( 0.000 13.521 0.000) 13.521 8.367 ( 0.000 3.315 0.000) 3.315 8.391 ( 0.000 -7.041 0.000) 7.041 8.550 ( 0.000 1.103 0.000) 1.103 8.649 ( 0.000 -3.237 0.000) 3.237 8.796 ( 0.000 -7.441 0.000) 7.441 9.607 ( 0.000 1.015 0.000) 1.015 9.692 ( 0.000 -0.927 0.000) 0.927 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 13.178 11.698 0.000) 17.621 0.613 ( 12.573 15.435 0.000) 19.908 1.140 ( 25.331 26.306 0.000) 36.519 1.153 ( 3.974 -1.322 0.000) 4.188 1.239 ( 3.628 -2.239 0.000) 4.263 1.390 ( -0.213 -3.731 0.000) 3.737 1.509 ( -6.803 -3.332 0.000) 7.575 1.602 ( 4.160 -7.596 0.000) 8.660 1.713 ( 1.193 -12.034 0.000) 12.093 1.811 ( -4.760 1.420 0.000) 4.967 1.908 ( -4.893 -2.942 0.000) 5.709 1.952 ( -4.812 -2.500 0.000) 5.423 1.981 ( -9.856 7.734 0.000) 12.528 1.999 ( -11.607 -3.423 0.000) 12.101 2.166 ( -2.459 5.602 0.000) 6.118 2.232 ( 3.263 -6.265 0.000) 7.064 2.340 ( 5.850 12.379 0.000) 13.691 2.550 ( -2.936 4.341 0.000) 5.241 2.692 ( -10.966 -5.432 0.000) 12.237 2.768 ( 9.125 -9.357 0.000) 13.070 2.988 ( -3.117 6.392 0.000) 7.112 3.021 ( 1.547 0.934 0.000) 1.808 3.036 ( -2.987 -2.495 0.000) 3.892 3.210 ( 0.171 -0.021 0.000) 0.173 3.304 ( 1.200 12.787 0.000) 12.843 3.310 ( 1.804 -1.390 0.000) 2.277 3.446 ( 2.627 12.255 0.000) 12.534 3.512 ( -3.156 -0.092 0.000) 3.157 3.654 ( 4.474 1.596 0.000) 4.750 3.669 ( -0.016 -1.224 0.000) 1.224 3.693 ( 4.010 -1.463 0.000) 4.269 3.732 ( 0.019 -2.701 0.000) 2.701 3.841 ( 1.867 -3.571 0.000) 4.029 3.934 ( -1.977 5.397 0.000) 5.748 3.961 ( 4.215 -2.929 0.000) 5.132 4.000 ( 4.125 -3.324 0.000) 5.298 4.025 ( 4.355 1.896 0.000) 4.750 4.064 ( 6.685 4.767 0.000) 8.210 4.120 ( 2.313 3.602 0.000) 4.281 4.160 ( 3.149 5.787 0.000) 6.588 4.190 ( 7.470 1.225 0.000) 7.569 4.341 ( 0.258 7.068 0.000) 7.073 4.346 ( -6.465 -2.559 0.000) 6.953 4.544 ( 4.717 -4.006 0.000) 6.188 4.692 ( 3.467 1.093 0.000) 3.635 5.429 ( -11.022 -10.005 0.000) 14.886 5.736 ( -10.010 -1.948 0.000) 10.198 5.993 ( -9.150 -5.455 0.000) 10.652 7.033 ( 12.265 1.491 0.000) 12.355 7.035 ( 6.802 0.112 0.000) 6.803 7.040 ( 6.531 0.177 0.000) 6.534 7.266 ( 19.154 -7.906 0.000) 20.722 7.407 ( -0.543 12.876 0.000) 12.888 8.347 ( -3.514 -0.926 0.000) 3.634 8.397 ( 0.062 -9.181 0.000) 9.181 8.556 ( -9.056 -1.444 0.000) 9.170 8.577 ( 2.944 2.453 0.000) 3.832 8.854 ( 5.674 -6.651 0.000) 8.742 9.421 ( -13.549 6.434 0.000) 14.999 9.616 ( -6.189 -2.678 0.000) 6.744 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 9.305 0.596 0.000) 9.324 0.869 ( 13.279 2.902 0.000) 13.592 1.239 ( 4.419 -3.211 0.000) 5.462 1.301 ( 2.963 -3.630 0.000) 4.686 1.333 ( -1.166 -4.946 0.000) 5.082 1.402 ( -3.189 0.625 0.000) 3.249 1.495 ( -12.066 -7.694 0.000) 14.311 1.632 ( 11.081 12.401 0.000) 16.630 1.675 ( -6.577 -6.670 0.000) 9.367 1.726 ( -8.393 3.788 0.000) 9.209 1.813 ( -9.295 -1.866 0.000) 9.481 1.831 ( -3.909 4.822 0.000) 6.208 1.948 ( 15.703 0.727 0.000) 15.720 2.031 ( 15.254 5.128 0.000) 16.093 2.155 ( 3.323 7.746 0.000) 8.429 2.229 ( -3.448 -6.614 0.000) 7.459 2.413 ( -2.413 15.572 0.000) 15.758 2.455 ( -4.624 1.531 0.000) 4.871 2.560 ( 1.626 -9.766 0.000) 9.901 2.857 ( -7.475 4.568 0.000) 8.760 2.897 ( 2.205 -8.464 0.000) 8.746 3.049 ( 4.066 -8.480 0.000) 9.404 3.091 ( 3.278 4.675 0.000) 5.710 3.198 ( -1.689 1.171 0.000) 2.055 3.344 ( 0.961 -2.125 0.000) 2.332 3.365 ( 3.416 9.760 0.000) 10.341 3.425 ( -4.880 1.694 0.000) 5.166 3.474 ( -0.524 2.324 0.000) 2.382 3.626 ( -3.388 -3.156 0.000) 4.630 3.669 ( -4.625 1.492 0.000) 4.860 3.775 ( 4.167 3.228 0.000) 5.271 3.777 ( 3.730 0.458 0.000) 3.758 3.889 ( 2.886 -3.605 0.000) 4.618 3.921 ( 2.367 6.984 0.000) 7.374 4.078 ( 6.280 -0.980 0.000) 6.356 4.100 ( 5.130 -1.864 0.000) 5.458 4.140 ( 7.390 0.455 0.000) 7.404 4.173 ( 1.431 2.857 0.000) 3.195 4.194 ( -3.103 -2.746 0.000) 4.144 4.195 ( 4.368 6.090 0.000) 7.495 4.234 ( 0.821 5.255 0.000) 5.319 4.310 ( -1.960 9.076 0.000) 9.286 4.372 ( 10.188 -1.294 0.000) 10.269 4.629 ( 3.152 -3.880 0.000) 4.999 4.761 ( 4.668 1.826 0.000) 5.013 5.244 ( -5.942 -6.143 0.000) 8.547 5.484 ( -15.142 -1.151 0.000) 15.185 5.757 ( -14.350 -5.061 0.000) 15.217 7.206 ( 10.876 1.756 0.000) 11.017 7.221 ( 6.155 5.244 0.000) 8.086 7.253 ( 14.761 -0.454 0.000) 14.768 7.400 ( 0.548 10.524 0.000) 10.538 7.653 ( 20.606 -5.959 0.000) 21.451 8.195 ( -12.290 -1.324 0.000) 12.361 8.321 ( -14.862 -1.058 0.000) 14.900 8.372 ( -3.028 -11.322 0.000) 11.720 8.658 ( 5.147 3.962 0.000) 6.495 8.998 ( 8.682 -6.015 0.000) 10.562 9.168 ( -12.559 3.905 0.000) 13.152 9.479 ( -7.465 -5.534 0.000) 9.293 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 7.029 -6.361 0.000) 9.480 1.087 ( 2.713 -9.521 0.000) 9.900 1.223 ( -1.152 -5.105 0.000) 5.233 1.299 ( 1.080 -4.448 0.000) 4.577 1.323 ( 0.583 -2.167 0.000) 2.244 1.391 ( 1.100 -4.977 0.000) 5.097 1.405 ( 0.206 -8.305 0.000) 8.308 1.461 ( -13.756 -5.518 0.000) 14.821 1.581 ( -1.224 5.571 0.000) 5.704 1.641 ( -6.574 3.592 0.000) 7.491 1.842 ( 3.840 9.319 0.000) 10.080 1.844 ( 8.719 10.719 0.000) 13.818 2.005 ( -4.980 13.011 0.000) 13.931 2.102 ( -9.799 3.200 0.000) 10.308 2.273 ( 10.810 -0.636 0.000) 10.829 2.334 ( -2.050 7.069 0.000) 7.361 2.408 ( 5.308 4.254 0.000) 6.803 2.605 ( -6.269 -1.587 0.000) 6.466 2.614 ( 26.498 -0.061 0.000) 26.498 2.756 ( 1.975 -5.537 0.000) 5.879 2.863 ( -4.178 -9.283 0.000) 10.179 3.046 ( -13.020 -0.894 0.000) 13.051 3.149 ( 4.607 -5.872 0.000) 7.463 3.178 ( 1.448 3.077 0.000) 3.401 3.314 ( -3.184 -0.251 0.000) 3.194 3.326 ( -3.975 4.767 0.000) 6.207 3.431 ( 2.492 5.153 0.000) 5.724 3.458 ( -0.303 0.020 0.000) 0.303 3.554 ( -3.890 3.875 0.000) 5.491 3.558 ( -2.979 -1.796 0.000) 3.479 3.833 ( 1.836 2.459 0.000) 3.069 3.836 ( 1.658 3.283 0.000) 3.678 3.953 ( 3.837 -3.695 0.000) 5.327 4.011 ( 2.812 2.412 0.000) 3.705 4.068 ( -1.349 3.625 0.000) 3.868 4.161 ( -4.924 9.764 0.000) 10.936 4.181 ( 3.377 2.252 0.000) 4.059 4.203 ( 2.636 1.498 0.000) 3.032 4.245 ( 2.693 -1.639 0.000) 3.153 4.253 ( 2.806 -1.962 0.000) 3.424 4.262 ( 1.411 4.380 0.000) 4.602 4.300 ( -1.132 3.414 0.000) 3.597 4.546 ( 7.132 -2.467 0.000) 7.547 4.640 ( -2.298 -3.121 0.000) 3.876 4.912 ( 11.332 1.501 0.000) 11.431 5.180 ( -15.509 -0.091 0.000) 15.509 5.252 ( 6.879 -3.941 0.000) 7.928 5.471 ( -14.242 -4.262 0.000) 14.866 7.298 ( 2.546 8.956 0.000) 9.311 7.327 ( 0.053 10.206 0.000) 10.206 7.547 ( 15.986 0.961 0.000) 16.015 7.599 ( 19.748 -1.011 0.000) 19.774 7.888 ( -17.278 0.332 0.000) 17.281 7.986 ( -18.483 -1.731 0.000) 18.564 8.023 ( 14.702 -7.920 0.000) 16.699 8.262 ( -8.801 -10.460 0.000) 13.670 8.775 ( 7.129 3.802 0.000) 8.080 8.943 ( -10.298 3.173 0.000) 10.775 9.171 ( 8.807 -6.395 0.000) 10.884 9.332 ( -7.811 -6.739 0.000) 10.316 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 16.426 0.000) 16.426 0.868 ( 0.000 19.411 0.000) 19.411 1.037 ( 0.000 -8.013 0.000) 8.013 1.138 ( 0.000 -6.158 0.000) 6.158 1.303 ( 0.000 -3.512 0.000) 3.512 1.357 ( 0.000 -10.771 0.000) 10.771 1.491 ( 0.000 -2.304 0.000) 2.304 1.517 ( 0.000 -4.894 0.000) 4.894 1.535 ( 0.000 30.612 0.000) 30.612 1.825 ( 0.000 -2.685 0.000) 2.685 1.871 ( 0.000 0.421 0.000) 0.421 1.962 ( 0.000 -1.267 0.000) 1.267 1.992 ( 0.000 -4.862 0.000) 4.862 2.099 ( 0.000 -16.654 0.000) 16.654 2.275 ( 0.000 -1.669 0.000) 1.669 2.295 ( 0.000 -1.505 0.000) 1.505 2.422 ( 0.000 9.085 0.000) 9.085 2.449 ( 0.000 8.350 0.000) 8.350 2.772 ( 0.000 -3.836 0.000) 3.836 2.827 ( 0.000 -6.829 0.000) 6.829 2.828 ( 0.000 9.605 0.000) 9.605 3.001 ( 0.000 -7.446 0.000) 7.446 3.094 ( 0.000 1.564 0.000) 1.564 3.134 ( 0.000 -2.796 0.000) 2.796 3.396 ( 0.000 7.352 0.000) 7.352 3.500 ( 0.000 1.925 0.000) 1.925 3.525 ( 0.000 0.891 0.000) 0.891 3.544 ( 0.000 -7.120 0.000) 7.120 3.676 ( 0.000 3.530 0.000) 3.530 3.718 ( 0.000 2.094 0.000) 2.094 3.743 ( 0.000 5.285 0.000) 5.285 3.771 ( 0.000 -0.268 0.000) 0.268 3.772 ( 0.000 13.295 0.000) 13.295 3.859 ( 0.000 -5.336 0.000) 5.336 3.883 ( 0.000 -2.017 0.000) 2.017 4.001 ( 0.000 -2.623 0.000) 2.623 4.001 ( 0.000 0.287 0.000) 0.287 4.001 ( 0.000 0.526 0.000) 0.526 4.167 ( 0.000 3.839 0.000) 3.839 4.215 ( 0.000 4.985 0.000) 4.985 4.220 ( 0.000 1.108 0.000) 1.108 4.278 ( 0.000 -1.667 0.000) 1.667 4.362 ( 0.000 -1.074 0.000) 1.074 4.401 ( 0.000 -3.849 0.000) 3.849 4.856 ( 0.000 16.532 0.000) 16.532 5.233 ( 0.000 -19.945 0.000) 19.945 5.834 ( 0.000 2.841 0.000) 2.841 5.947 ( 0.000 -7.648 0.000) 7.648 6.928 ( 0.000 0.688 0.000) 0.688 6.941 ( 0.000 -0.675 0.000) 0.675 6.972 ( 0.000 0.380 0.000) 0.380 6.978 ( 0.000 -0.273 0.000) 0.273 7.757 ( 0.000 20.375 0.000) 20.375 8.147 ( 0.000 -17.737 0.000) 17.737 8.454 ( 0.000 5.373 0.000) 5.373 8.563 ( 0.000 -5.342 0.000) 5.342 8.585 ( 0.000 2.585 0.000) 2.585 8.659 ( 0.000 -5.412 0.000) 5.412 9.634 ( 0.000 1.636 0.000) 1.636 9.667 ( 0.000 -1.570 0.000) 1.570 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 3.417 12.707 0.000) 13.159 0.954 ( 5.676 17.862 0.000) 18.742 1.056 ( 1.513 -8.958 0.000) 9.085 1.189 ( 2.906 -3.379 0.000) 4.457 1.270 ( -1.836 -3.207 0.000) 3.695 1.351 ( -0.249 -13.744 0.000) 13.746 1.487 ( -0.469 1.329 0.000) 1.409 1.548 ( 2.183 -4.961 0.000) 5.420 1.685 ( 12.073 20.674 0.000) 23.941 1.814 ( -1.962 -0.685 0.000) 2.078 1.852 ( -0.184 -0.313 0.000) 0.363 1.928 ( -2.878 1.105 0.000) 3.083 1.972 ( -2.679 -3.757 0.000) 4.614 2.009 ( 0.039 -5.794 0.000) 5.795 2.238 ( -9.709 8.559 0.000) 12.943 2.271 ( 1.634 6.146 0.000) 6.359 2.406 ( -8.537 -6.399 0.000) 10.669 2.472 ( 10.198 -13.512 0.000) 16.929 2.742 ( 1.601 10.536 0.000) 10.657 2.750 ( -6.879 9.108 0.000) 11.413 2.928 ( -5.940 -7.907 0.000) 9.890 2.945 ( 3.257 -8.251 0.000) 8.870 3.089 ( 0.806 3.761 0.000) 3.847 3.156 ( 1.915 -3.658 0.000) 4.129 3.371 ( -2.180 6.316 0.000) 6.681 3.489 ( -0.667 3.735 0.000) 3.794 3.502 ( -3.808 -5.933 0.000) 7.050 3.521 ( -1.722 0.168 0.000) 1.730 3.681 ( -1.833 4.003 0.000) 4.403 3.718 ( 3.150 2.757 0.000) 4.186 3.774 ( 3.056 5.756 0.000) 6.517 3.781 ( 2.077 -1.594 0.000) 2.618 3.812 ( 2.995 8.506 0.000) 9.018 3.868 ( 2.826 -6.399 0.000) 6.995 3.932 ( 4.511 -0.849 0.000) 4.590 4.009 ( 0.842 -0.292 0.000) 0.892 4.064 ( 5.835 1.956 0.000) 6.154 4.095 ( 7.494 -0.937 0.000) 7.552 4.175 ( 0.755 2.519 0.000) 2.630 4.227 ( -0.601 -1.019 0.000) 1.183 4.274 ( 5.699 6.008 0.000) 8.281 4.339 ( -0.561 3.794 0.000) 3.835 4.370 ( 5.705 -3.004 0.000) 6.448 4.441 ( 3.611 -5.908 0.000) 6.924 4.847 ( -0.373 13.971 0.000) 13.976 5.162 ( -5.809 -16.393 0.000) 17.391 5.739 ( -9.358 3.139 0.000) 9.871 5.855 ( -9.032 -7.704 0.000) 11.871 7.038 ( 6.768 0.181 0.000) 6.770 7.041 ( 6.591 -0.094 0.000) 6.591 7.076 ( 13.951 2.867 0.000) 14.243 7.148 ( 17.294 -4.613 0.000) 17.899 7.740 ( -1.624 19.946 0.000) 20.012 8.127 ( -1.881 -18.117 0.000) 18.214 8.393 ( -6.324 4.429 0.000) 7.721 8.488 ( -7.594 -4.762 0.000) 8.963 8.633 ( 4.689 3.516 0.000) 5.861 8.723 ( 5.971 -5.824 0.000) 8.341 9.510 ( -11.640 3.279 0.000) 12.093 9.565 ( -9.147 -2.591 0.000) 9.507 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 1.450 7.031 0.000) 7.179 1.010 ( 0.252 10.480 0.000) 10.483 1.080 ( 0.777 -11.367 0.000) 11.393 1.206 ( -2.431 -6.625 0.000) 7.057 1.241 ( -1.214 -2.502 0.000) 2.781 1.292 ( -4.118 -9.349 0.000) 10.216 1.450 ( -3.650 4.119 0.000) 5.504 1.545 ( -4.342 -5.407 0.000) 6.935 1.734 ( -0.897 3.883 0.000) 3.985 1.808 ( 2.117 -2.723 0.000) 3.449 1.856 ( -4.538 5.592 0.000) 7.202 1.954 ( -2.862 0.800 0.000) 2.971 2.068 ( 13.967 8.549 0.000) 16.376 2.133 ( -2.258 2.264 0.000) 3.198 2.151 ( 20.094 1.540 0.000) 20.153 2.320 ( 2.392 -12.217 0.000) 12.449 2.322 ( 3.499 14.524 0.000) 14.939 2.583 ( -3.551 7.812 0.000) 8.581 2.672 ( 3.119 -11.824 0.000) 12.229 2.725 ( -4.458 13.235 0.000) 13.965 2.843 ( -0.064 -12.167 0.000) 12.167 2.891 ( -7.092 -2.707 0.000) 7.591 3.136 ( 1.625 1.512 0.000) 2.220 3.183 ( -0.162 -2.996 0.000) 3.000 3.338 ( -0.717 2.465 0.000) 2.568 3.420 ( -3.838 -5.180 0.000) 6.447 3.452 ( -3.346 1.438 0.000) 3.642 3.479 ( -1.961 -0.215 0.000) 1.973 3.646 ( -1.191 6.697 0.000) 6.802 3.769 ( 1.548 -4.097 0.000) 4.380 3.808 ( -2.177 8.127 0.000) 8.413 3.864 ( 6.057 3.779 0.000) 7.139 3.865 ( 2.749 3.951 0.000) 4.813 3.985 ( 7.678 -6.876 0.000) 10.307 3.993 ( 1.420 -0.302 0.000) 1.452 4.060 ( 3.417 -4.520 0.000) 5.666 4.173 ( -0.028 4.068 0.000) 4.068 4.194 ( 6.782 3.502 0.000) 7.633 4.219 ( 1.742 0.695 0.000) 1.876 4.248 ( 7.029 -1.256 0.000) 7.140 4.366 ( 2.211 7.577 0.000) 7.893 4.386 ( 4.905 3.123 0.000) 5.815 4.425 ( -0.009 0.992 0.000) 0.992 4.518 ( 3.463 -7.294 0.000) 8.074 4.869 ( 3.264 9.400 0.000) 9.951 5.077 ( -1.428 -10.498 0.000) 10.594 5.502 ( -14.199 3.824 0.000) 14.705 5.625 ( -13.834 -7.669 0.000) 15.817 7.229 ( 13.030 0.787 0.000) 13.054 7.242 ( 13.985 -0.646 0.000) 14.000 7.350 ( 12.354 7.647 0.000) 14.529 7.508 ( 18.133 -8.208 0.000) 19.904 7.700 ( -2.389 18.816 0.000) 18.967 8.077 ( -3.371 -18.353 0.000) 18.660 8.208 ( -12.757 2.576 0.000) 13.015 8.273 ( -14.364 -3.424 0.000) 14.766 8.746 ( 6.431 5.182 0.000) 8.259 8.864 ( 8.053 -6.870 0.000) 10.585 9.257 ( -13.059 4.955 0.000) 13.967 9.362 ( -10.625 -5.868 0.000) 12.138 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 2.078 2.954 0.000) 3.612 0.983 ( -3.734 -0.082 0.000) 3.735 1.079 ( -0.920 -12.915 0.000) 12.948 1.081 ( -3.753 -8.698 0.000) 9.474 1.271 ( 3.812 -0.823 0.000) 3.900 1.297 ( 2.432 -2.764 0.000) 3.682 1.364 ( -4.417 0.823 0.000) 4.493 1.395 ( -8.696 -2.243 0.000) 8.981 1.731 ( 0.821 8.576 0.000) 8.616 1.772 ( -3.429 8.598 0.000) 9.256 1.880 ( 4.028 -5.397 0.000) 6.734 1.934 ( -1.316 -5.794 0.000) 5.941 2.162 ( 5.493 11.857 0.000) 13.067 2.287 ( -4.013 12.732 0.000) 13.349 2.362 ( 12.051 8.378 0.000) 14.678 2.429 ( 6.184 -12.765 0.000) 14.184 2.441 ( 7.203 -1.707 0.000) 7.402 2.583 ( -8.992 11.220 0.000) 14.378 2.631 ( -3.969 -13.537 0.000) 14.106 2.712 ( -10.549 -1.942 0.000) 10.726 2.724 ( 18.824 11.845 0.000) 22.241 2.977 ( 9.754 -11.806 0.000) 15.315 3.048 ( -11.662 1.969 0.000) 11.827 3.134 ( -5.529 -5.475 0.000) 7.781 3.341 ( 1.305 2.150 0.000) 2.515 3.387 ( -3.047 2.282 0.000) 3.807 3.398 ( 1.376 -3.729 0.000) 3.975 3.437 ( -2.277 -2.859 0.000) 3.655 3.647 ( 1.489 8.638 0.000) 8.766 3.713 ( -5.314 9.487 0.000) 10.874 3.805 ( 2.597 -6.704 0.000) 7.189 3.867 ( -2.949 -4.509 0.000) 5.388 3.969 ( 3.898 6.341 0.000) 7.443 4.002 ( 0.028 4.246 0.000) 4.246 4.110 ( 4.210 -7.019 0.000) 8.185 4.121 ( 2.793 -5.690 0.000) 6.339 4.230 ( 3.822 5.086 0.000) 6.362 4.266 ( 2.862 0.930 0.000) 3.009 4.282 ( 0.611 3.502 0.000) 3.555 4.307 ( -0.817 1.866 0.000) 2.037 4.393 ( 0.336 8.385 0.000) 8.391 4.396 ( -1.018 5.694 0.000) 5.784 4.484 ( 4.823 -3.688 0.000) 6.071 4.546 ( -0.983 -6.533 0.000) 6.607 4.990 ( 9.385 6.676 0.000) 11.517 5.139 ( 7.790 -7.393 0.000) 10.740 5.222 ( -13.943 4.911 0.000) 14.782 5.353 ( -13.416 -7.314 0.000) 15.280 7.525 ( 15.263 4.376 0.000) 15.878 7.532 ( 6.543 14.018 0.000) 15.470 7.568 ( 18.791 -1.380 0.000) 18.842 7.654 ( -0.716 13.982 0.000) 14.000 7.807 ( 12.191 -13.235 0.000) 17.995 7.906 ( -17.724 1.495 0.000) 17.787 7.946 ( -18.810 -2.362 0.000) 18.958 7.986 ( -6.470 -16.986 0.000) 18.176 8.875 ( 7.070 6.387 0.000) 9.528 9.020 ( 7.939 -8.179 0.000) 11.398 9.034 ( -9.692 6.083 0.000) 11.443 9.177 ( -8.513 -8.261 0.000) 11.863 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 19.153) 19.153 0.466 ( 0.000 0.000 21.883) 21.883 0.775 ( 0.000 0.000 35.449) 35.449 1.225 ( 0.000 0.000 10.235) 10.235 1.278 ( 0.000 0.000 5.818) 5.818 1.416 ( 0.000 0.000 2.138) 2.138 1.461 ( 0.000 0.000 -0.003) 0.003 1.711 ( 0.000 0.000 -6.022) 6.022 1.749 ( 0.000 0.000 -8.960) 8.960 1.888 ( 0.000 0.000 -12.470) 12.470 1.923 ( 0.000 0.000 -9.267) 9.267 1.960 ( 0.000 0.000 -1.115) 1.115 1.977 ( 0.000 0.000 -2.597) 2.597 1.990 ( 0.000 0.000 -9.736) 9.736 2.033 ( 0.000 0.000 0.301) 0.301 2.136 ( 0.000 0.000 -5.357) 5.357 2.369 ( 0.000 0.000 2.595) 2.595 2.414 ( 0.000 0.000 -7.957) 7.957 2.831 ( 0.000 0.000 7.325) 7.325 2.850 ( 0.000 0.000 -1.829) 1.829 2.955 ( 0.000 0.000 6.060) 6.060 3.021 ( 0.000 0.000 -1.225) 1.225 3.025 ( 0.000 0.000 -0.777) 0.777 3.127 ( 0.000 0.000 -3.191) 3.191 3.226 ( 0.000 0.000 1.442) 1.442 3.286 ( 0.000 0.000 1.108) 1.108 3.317 ( 0.000 0.000 5.197) 5.197 3.503 ( 0.000 0.000 -9.331) 9.331 3.557 ( 0.000 0.000 6.372) 6.372 3.614 ( 0.000 0.000 4.109) 4.109 3.796 ( 0.000 0.000 -5.021) 5.021 3.846 ( 0.000 0.000 5.364) 5.364 3.900 ( 0.000 0.000 2.202) 2.202 3.933 ( 0.000 0.000 -1.442) 1.442 3.938 ( 0.000 0.000 3.008) 3.008 3.963 ( 0.000 0.000 0.904) 0.904 4.002 ( 0.000 0.000 -3.690) 3.690 4.029 ( 0.000 0.000 9.440) 9.440 4.049 ( 0.000 0.000 0.296) 0.296 4.152 ( 0.000 0.000 8.313) 8.313 4.196 ( 0.000 0.000 9.325) 9.325 4.215 ( 0.000 0.000 0.055) 0.055 4.332 ( 0.000 0.000 3.911) 3.911 4.428 ( 0.000 0.000 -2.164) 2.164 4.882 ( 0.000 0.000 1.492) 1.492 5.543 ( 0.000 0.000 -11.501) 11.501 5.789 ( 0.000 0.000 -7.886) 7.886 6.066 ( 0.000 0.000 -7.306) 7.306 6.896 ( 0.000 0.000 4.718) 4.718 6.978 ( 0.000 0.000 6.631) 6.631 7.204 ( 0.000 0.000 18.188) 18.188 7.273 ( 0.000 0.000 0.940) 0.940 7.338 ( 0.000 0.000 1.532) 1.532 8.139 ( 0.000 0.000 -2.250) 2.250 8.464 ( 0.000 0.000 -7.424) 7.424 8.537 ( 0.000 0.000 -0.380) 0.380 8.757 ( 0.000 0.000 7.185) 7.185 8.838 ( 0.000 0.000 -2.896) 2.896 9.511 ( 0.000 0.000 -8.233) 8.233 9.572 ( 0.000 0.000 -2.796) 2.796 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 12.419 0.000 12.852) 17.872 0.571 ( 15.446 0.000 11.044) 18.988 1.076 ( 20.557 0.000 18.231) 27.476 1.250 ( 2.801 0.000 8.185) 8.651 1.328 ( 5.250 0.000 7.301) 8.993 1.407 ( 0.311 0.000 -0.613) 0.687 1.558 ( -8.655 0.000 0.039) 8.655 1.619 ( 13.394 0.000 3.165) 13.763 1.653 ( -8.353 0.000 -13.014) 15.464 1.746 ( -11.138 0.000 -8.384) 13.941 1.897 ( -5.300 0.000 1.024) 5.398 1.900 ( -1.386 0.000 -7.141) 7.274 1.964 ( -0.493 0.000 -7.056) 7.073 2.078 ( 0.922 0.000 2.213) 2.398 2.103 ( 6.392 0.000 -1.574) 6.583 2.170 ( 3.317 0.000 -8.726) 9.336 2.236 ( -10.349 0.000 4.077) 11.123 2.438 ( 1.193 0.000 -5.181) 5.316 2.771 ( -10.833 0.000 -0.381) 10.839 2.869 ( -6.121 0.000 -4.826) 7.795 2.897 ( 3.561 0.000 -0.266) 3.571 3.017 ( -6.473 0.000 -3.037) 7.150 3.025 ( 2.033 0.000 1.415) 2.477 3.084 ( 8.226 0.000 3.838) 9.077 3.262 ( -1.925 0.000 1.489) 2.434 3.318 ( 4.875 0.000 -0.590) 4.910 3.351 ( 2.473 0.000 3.955) 4.664 3.555 ( 6.474 0.000 -2.640) 6.992 3.572 ( -3.008 0.000 5.401) 6.182 3.659 ( 2.354 0.000 -1.861) 3.000 3.796 ( -0.405 0.000 -3.658) 3.680 3.829 ( -2.463 0.000 1.448) 2.857 3.889 ( 0.394 0.000 -3.682) 3.703 3.915 ( -0.147 0.000 -0.665) 0.681 3.930 ( 2.042 0.000 4.896) 5.304 3.991 ( 1.883 0.000 0.386) 1.922 4.057 ( 0.641 0.000 -0.328) 0.720 4.070 ( 5.240 0.000 1.440) 5.434 4.146 ( -0.337 0.000 1.501) 1.539 4.173 ( 0.195 0.000 14.873) 14.874 4.218 ( 9.479 0.000 2.491) 9.801 4.285 ( 5.668 0.000 7.200) 9.164 4.368 ( -3.695 0.000 -0.635) 3.749 4.407 ( 6.357 0.000 -4.509) 7.793 4.818 ( -1.648 0.000 4.994) 5.258 5.464 ( -6.489 0.000 -4.991) 8.186 5.690 ( -9.559 0.000 -7.017) 11.858 5.986 ( -7.888 0.000 -5.954) 9.882 6.926 ( 3.477 0.000 -0.538) 3.518 6.973 ( 3.024 0.000 -0.298) 3.039 7.227 ( 0.982 0.000 6.758) 6.829 7.276 ( 0.407 0.000 0.465) 0.618 7.501 ( 15.898 0.000 12.112) 19.986 8.300 ( 6.265 0.000 -12.415) 13.906 8.329 ( -10.773 0.000 -9.776) 14.547 8.587 ( 1.958 0.000 2.002) 2.800 8.604 ( -7.109 0.000 6.700) 9.769 8.939 ( 6.219 0.000 1.884) 6.498 9.371 ( -9.263 0.000 -1.615) 9.402 9.613 ( -0.763 0.000 -2.992) 3.087 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 14.212 0.000 3.325) 14.596 0.895 ( 16.738 0.000 2.419) 16.912 1.262 ( -0.797 0.000 -2.773) 2.885 1.316 ( 3.183 0.000 4.863) 5.812 1.395 ( 2.157 0.000 0.395) 2.193 1.420 ( 0.715 0.000 2.922) 3.008 1.448 ( -7.932 0.000 -7.544) 10.947 1.532 ( -9.703 0.000 -6.057) 11.438 1.612 ( 4.744 0.000 6.624) 8.147 1.753 ( -5.508 0.000 4.197) 6.924 1.888 ( -6.387 0.000 -8.230) 10.417 1.950 ( 15.801 0.000 3.286) 16.139 1.982 ( -4.918 0.000 2.121) 5.356 2.032 ( -4.687 0.000 6.075) 7.673 2.039 ( 7.595 0.000 1.711) 7.786 2.198 ( 2.159 0.000 -0.547) 2.227 2.248 ( 4.762 0.000 -4.269) 6.395 2.434 ( -2.535 0.000 -2.266) 3.400 2.622 ( 0.424 0.000 -1.367) 1.431 2.734 ( -6.869 0.000 -3.890) 7.894 2.901 ( -5.644 0.000 -8.620) 10.303 2.991 ( 3.857 0.000 -0.873) 3.954 3.115 ( 7.658 0.000 -5.639) 9.511 3.210 ( 3.668 0.000 1.141) 3.841 3.252 ( 0.842 0.000 1.845) 2.029 3.318 ( -4.246 0.000 -3.866) 5.742 3.410 ( 3.488 0.000 3.499) 4.941 3.529 ( -2.602 0.000 5.571) 6.149 3.586 ( -6.868 0.000 -1.079) 6.953 3.713 ( 6.042 0.000 1.352) 6.191 3.749 ( -5.441 0.000 -2.541) 6.005 3.813 ( 3.240 0.000 -1.747) 3.681 3.915 ( 1.864 0.000 -12.309) 12.450 3.929 ( 1.757 0.000 -2.264) 2.866 3.958 ( -0.737 0.000 11.836) 11.859 4.032 ( 1.794 0.000 -2.807) 3.332 4.061 ( -0.439 0.000 -2.267) 2.309 4.140 ( 1.062 0.000 0.197) 1.080 4.151 ( 1.325 0.000 1.071) 1.704 4.201 ( -1.993 0.000 3.245) 3.808 4.251 ( 5.496 0.000 3.564) 6.550 4.362 ( 0.933 0.000 4.748) 4.839 4.452 ( 7.089 0.000 2.262) 7.442 4.523 ( 4.378 0.000 -8.639) 9.685 4.877 ( 6.776 0.000 10.560) 12.547 5.371 ( -1.583 0.000 6.687) 6.871 5.460 ( -13.078 0.000 -3.489) 13.536 5.789 ( -11.482 0.000 -1.554) 11.587 7.035 ( 7.500 0.000 -6.525) 9.942 7.122 ( 12.149 0.000 -9.600) 15.484 7.235 ( -0.186 0.000 1.259) 1.273 7.301 ( 2.835 0.000 -0.207) 2.843 7.857 ( 17.237 0.000 9.951) 19.904 8.080 ( -12.988 0.000 -9.508) 16.097 8.179 ( -15.213 0.000 -14.871) 21.274 8.584 ( -2.576 0.000 5.109) 5.722 8.628 ( 6.372 0.000 4.495) 7.798 9.074 ( 5.859 0.000 2.256) 6.278 9.179 ( -8.399 0.000 0.584) 8.420 9.552 ( -4.959 0.000 0.944) 5.048 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 7.820 0.000 1.518) 7.966 1.180 ( 11.789 0.000 -5.058) 12.829 1.218 ( -9.103 0.000 -5.123) 10.446 1.322 ( 7.551 0.000 -8.284) 11.209 1.335 ( -3.497 0.000 -3.790) 5.157 1.398 ( -1.110 0.000 2.807) 3.019 1.425 ( -2.038 0.000 4.175) 4.646 1.505 ( -1.806 0.000 1.981) 2.681 1.586 ( -0.110 0.000 -5.869) 5.870 1.708 ( 3.073 0.000 9.464) 9.951 1.750 ( -10.472 0.000 0.134) 10.472 1.856 ( -10.038 0.000 9.800) 14.028 1.875 ( 4.576 0.000 6.943) 8.315 2.026 ( -8.863 0.000 5.145) 10.248 2.298 ( 4.544 0.000 -7.263) 8.567 2.300 ( 16.665 0.000 -0.220) 16.666 2.359 ( -1.542 0.000 -3.086) 3.450 2.553 ( 15.612 0.000 -4.134) 16.150 2.572 ( -10.930 0.000 -2.641) 11.245 2.723 ( 0.434 0.000 -6.133) 6.149 2.846 ( 9.435 0.000 -1.504) 9.554 3.070 ( 5.081 0.000 -1.922) 5.432 3.183 ( -5.505 0.000 -2.677) 6.121 3.190 ( -11.892 0.000 3.765) 12.474 3.272 ( 1.479 0.000 -0.149) 1.487 3.303 ( 7.317 0.000 -4.452) 8.565 3.331 ( -8.253 0.000 -2.672) 8.675 3.441 ( -6.160 0.000 1.318) 6.299 3.528 ( 4.836 0.000 -0.009) 4.836 3.636 ( -5.842 0.000 -0.503) 5.864 3.834 ( 5.472 0.000 5.399) 7.687 3.904 ( 4.834 0.000 -3.994) 6.270 3.917 ( -3.178 0.000 9.322) 9.849 3.948 ( 0.818 0.000 -14.705) 14.728 3.981 ( 3.487 0.000 -1.963) 4.001 4.031 ( -0.791 0.000 -5.582) 5.637 4.046 ( -1.478 0.000 -2.940) 3.291 4.061 ( -4.759 0.000 -1.377) 4.954 4.214 ( 4.953 0.000 -0.356) 4.966 4.277 ( 4.813 0.000 1.829) 5.149 4.317 ( -4.782 0.000 0.259) 4.789 4.326 ( 0.605 0.000 3.117) 3.175 4.547 ( 3.492 0.000 -6.182) 7.100 4.581 ( 0.909 0.000 -7.375) 7.431 5.030 ( 8.554 0.000 12.648) 15.268 5.219 ( -11.237 0.000 4.505) 12.107 5.416 ( 5.710 0.000 11.202) 12.573 5.573 ( -10.150 0.000 5.763) 11.672 7.168 ( 4.684 0.000 -4.222) 6.306 7.220 ( -1.394 0.000 -0.684) 1.553 7.430 ( 19.048 0.000 -14.949) 24.214 7.431 ( 11.762 0.000 -7.390) 13.891 7.726 ( -16.890 0.000 -12.979) 21.301 7.823 ( -20.389 0.000 -16.089) 25.972 8.238 ( 15.367 0.000 10.644) 18.693 8.475 ( -8.895 0.000 7.687) 11.756 8.769 ( 8.108 0.000 2.409) 8.458 8.946 ( -10.076 0.000 1.137) 10.140 9.271 ( 8.847 0.000 3.015) 9.347 9.431 ( -7.413 0.000 2.467) 7.812 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 14.823 10.527) 18.181 0.627 ( 0.000 13.849 14.004) 19.696 1.102 ( 0.000 26.206 21.300) 33.771 1.220 ( 0.000 -1.309 8.626) 8.725 1.231 ( 0.000 -2.613 6.220) 6.747 1.405 ( 0.000 -5.620 0.068) 5.620 1.437 ( 0.000 -5.134 -5.609) 7.604 1.600 ( 0.000 -6.984 -1.950) 7.251 1.650 ( 0.000 -4.191 -4.274) 5.986 1.777 ( 0.000 -5.770 -9.418) 11.045 1.892 ( 0.000 -4.534 -1.293) 4.715 1.902 ( 0.000 -3.791 -13.117) 13.654 2.061 ( 0.000 7.027 -7.057) 9.959 2.080 ( 0.000 -0.708 -3.131) 3.210 2.192 ( 0.000 9.723 -1.744) 9.878 2.211 ( 0.000 11.324 0.671) 11.344 2.316 ( 0.000 -2.321 2.911) 3.723 2.444 ( 0.000 3.012 -10.048) 10.490 2.731 ( 0.000 -9.594 9.269) 13.340 2.801 ( 0.000 -3.285 -12.757) 13.174 2.902 ( 0.000 -6.950 1.445) 7.099 2.952 ( 0.000 -3.020 3.729) 4.798 3.097 ( 0.000 3.402 -1.822) 3.859 3.255 ( 0.000 -3.472 1.032) 3.622 3.270 ( 0.000 4.715 0.359) 4.728 3.317 ( 0.000 13.695 -4.018) 14.272 3.466 ( 0.000 14.365 3.720) 14.839 3.489 ( 0.000 0.829 -5.994) 6.051 3.560 ( 0.000 1.016 6.083) 6.167 3.650 ( 0.000 3.626 4.598) 5.856 3.723 ( 0.000 -6.623 -0.290) 6.629 3.839 ( 0.000 -1.411 1.807) 2.293 3.870 ( 0.000 -1.003 1.238) 1.594 3.900 ( 0.000 -2.750 -1.951) 3.372 3.937 ( 0.000 -2.695 -0.887) 2.837 3.981 ( 0.000 0.961 4.780) 4.875 4.001 ( 0.000 3.052 1.658) 3.473 4.015 ( 0.000 1.018 -0.721) 1.248 4.127 ( 0.000 3.506 5.794) 6.772 4.188 ( 0.000 2.062 8.273) 8.526 4.220 ( 0.000 4.964 7.423) 8.930 4.312 ( 0.000 -2.151 2.862) 3.580 4.415 ( 0.000 10.080 -2.525) 10.392 4.422 ( 0.000 0.074 0.318) 0.326 4.819 ( 0.000 -3.317 7.567) 8.263 5.440 ( 0.000 -10.236 -9.584) 14.022 5.761 ( 0.000 -1.968 -7.509) 7.762 6.012 ( 0.000 -5.335 -7.050) 8.841 6.932 ( 0.000 2.456 4.164) 4.834 6.979 ( 0.000 0.074 6.434) 6.435 7.197 ( 0.000 -1.064 18.683) 18.714 7.238 ( 0.000 -5.481 12.702) 13.835 7.404 ( 0.000 13.090 -0.833) 13.116 8.165 ( 0.000 0.461 -8.503) 8.516 8.472 ( 0.000 0.916 -7.624) 7.678 8.521 ( 0.000 -0.756 1.696) 1.857 8.722 ( 0.000 -3.568 6.841) 7.716 8.772 ( 0.000 -8.131 -1.155) 8.213 9.516 ( 0.000 0.512 -8.701) 8.716 9.554 ( 0.000 -0.742 -8.501) 8.534 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.14 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 9.523 12.350 10.514) 18.809 0.709 ( 9.506 11.192 7.621) 16.544 1.199 ( 4.812 6.983 6.313) 10.572 1.241 ( 2.301 -1.556 4.386) 5.191 1.290 ( 4.311 -2.215 5.319) 7.196 1.402 ( 0.327 -2.071 0.525) 2.162 1.468 ( 0.692 -8.056 -6.159) 10.164 1.605 ( 4.251 5.200 6.273) 9.191 1.722 ( 7.010 -0.731 0.298) 7.055 1.738 ( -5.318 -0.188 -8.776) 10.263 1.845 ( -1.456 -4.612 -9.271) 10.457 1.850 ( -3.424 -6.479 1.707) 7.524 1.971 ( -7.145 4.904 -0.745) 8.698 2.045 ( -1.599 5.529 -6.923) 9.003 2.131 ( -7.107 -5.449 2.934) 9.424 2.174 ( -1.244 1.764 -4.601) 5.082 2.341 ( 2.142 7.969 -1.088) 8.323 2.497 ( 3.935 7.942 -3.446) 9.510 2.659 ( -11.443 -7.407 -2.160) 13.801 2.790 ( -0.231 -7.062 -7.849) 10.561 2.901 ( 4.020 -3.850 3.949) 6.825 3.031 ( 1.756 0.330 0.168) 1.795 3.065 ( 0.067 1.916 2.598) 3.229 3.247 ( -2.464 13.303 -3.427) 13.957 3.267 ( -0.363 3.083 0.434) 3.135 3.289 ( 2.579 -4.946 1.244) 5.715 3.400 ( -1.428 5.278 -3.052) 6.262 3.581 ( 1.095 4.210 1.726) 4.680 3.596 ( 1.746 1.185 3.062) 3.718 3.657 ( 0.320 0.673 -0.295) 0.802 3.743 ( 1.875 -2.215 0.825) 3.017 3.847 ( 0.740 -3.100 0.623) 3.248 3.870 ( 1.197 1.343 2.961) 3.465 3.901 ( 0.142 -0.435 -1.040) 1.136 3.950 ( 3.190 2.968 -4.863) 6.529 4.020 ( 1.095 1.318 2.218) 2.802 4.033 ( 3.949 -1.588 2.714) 5.048 4.078 ( 3.905 0.183 0.321) 3.922 4.156 ( 1.883 0.922 8.550) 8.804 4.217 ( 4.755 1.554 2.885) 5.775 4.264 ( 1.212 4.387 4.419) 6.343 4.343 ( -0.402 -2.258 1.118) 2.552 4.392 ( 1.341 4.305 4.870) 6.637 4.433 ( 2.692 5.826 -3.788) 7.453 4.808 ( 0.523 0.023 6.455) 6.477 5.376 ( -5.083 -8.675 -3.797) 10.748 5.665 ( -9.279 -1.698 -6.774) 11.614 5.931 ( -7.922 -5.403 -5.862) 11.239 6.950 ( 2.346 1.589 0.311) 2.851 6.975 ( 3.151 0.207 -0.554) 3.206 7.262 ( 5.569 2.438 10.724) 12.327 7.396 ( -0.446 12.332 -0.643) 12.356 7.460 ( 16.936 -3.525 14.565) 22.614 8.182 ( -2.046 -5.856 -9.997) 11.765 8.392 ( -6.609 1.387 -8.658) 10.980 8.559 ( 2.547 0.304 0.834) 2.697 8.623 ( -5.742 -2.406 5.413) 8.250 8.858 ( 6.377 -7.346 1.931) 9.918 9.390 ( -9.449 1.811 -4.496) 10.620 9.552 ( -2.481 -4.379 -5.219) 7.250 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.29 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 7.337 4.998 5.090) 10.233 0.949 ( 11.477 0.793 6.050) 12.998 1.229 ( -0.191 -3.100 -3.865) 4.958 1.284 ( 0.909 -2.510 -0.699) 2.760 1.357 ( 3.336 -5.214 3.720) 7.221 1.386 ( -3.143 -1.427 -6.215) 7.109 1.398 ( -3.397 -1.686 -0.713) 3.859 1.570 ( -6.880 3.613 -4.458) 8.959 1.722 ( -2.216 9.468 1.543) 9.845 1.730 ( -5.272 -14.461 3.704) 15.831 1.862 ( 0.328 1.685 3.467) 3.868 1.914 ( -8.898 -3.735 1.456) 9.760 1.970 ( 13.803 1.056 0.829) 13.868 2.008 ( -5.240 7.978 -5.302) 10.919 2.057 ( 14.085 3.183 -4.731) 15.195 2.216 ( 7.849 -0.745 0.688) 7.914 2.355 ( -0.015 3.684 -1.983) 4.184 2.482 ( -4.192 -5.067 -2.327) 6.976 2.549 ( 0.812 9.756 4.559) 10.799 2.764 ( -3.230 -7.240 -8.348) 11.512 2.841 ( -6.300 3.492 -3.641) 8.071 3.083 ( 3.700 4.995 -0.707) 6.257 3.154 ( 5.357 -5.098 6.600) 9.912 3.221 ( -0.263 3.239 -1.342) 3.516 3.300 ( 3.379 7.879 -5.395) 10.129 3.342 ( 1.358 -1.578 -1.033) 2.324 3.370 ( -0.941 0.426 -1.058) 1.478 3.501 ( -6.820 -3.878 0.077) 7.846 3.596 ( -2.384 0.315 1.227) 2.699 3.706 ( 0.097 0.391 1.867) 1.910 3.739 ( 0.227 2.433 -1.158) 2.704 3.869 ( 0.730 1.084 -2.142) 2.509 3.892 ( 3.984 1.586 -1.486) 4.538 3.951 ( 2.103 0.604 7.601) 7.910 4.021 ( 2.264 7.132 -8.144) 11.060 4.048 ( 2.386 -0.413 -2.504) 3.483 4.095 ( 2.671 0.465 -1.515) 3.106 4.132 ( 0.021 1.521 0.274) 1.545 4.193 ( -1.168 0.058 1.592) 1.976 4.223 ( 3.295 0.708 5.005) 6.034 4.273 ( -0.321 6.050 0.306) 6.067 4.369 ( 2.040 -0.921 1.551) 2.723 4.462 ( 4.113 2.049 4.734) 6.598 4.514 ( 3.963 -0.483 -6.713) 7.811 4.875 ( 6.144 0.720 9.384) 11.239 5.312 ( -0.421 -5.870 6.738) 8.946 5.440 ( -12.769 -1.244 -3.593) 13.323 5.735 ( -11.369 -5.410 -1.852) 12.726 7.052 ( 8.040 1.302 -6.794) 10.606 7.115 ( 10.981 -0.641 -8.753) 14.057 7.343 ( 1.740 9.872 3.212) 10.526 7.394 ( 1.893 9.406 0.174) 9.597 7.822 ( 18.023 -3.713 12.001) 21.969 8.024 ( -12.428 -4.696 -12.688) 18.371 8.185 ( -14.565 0.293 -10.152) 17.756 8.526 ( -4.456 -6.346 7.887) 11.060 8.655 ( 6.196 2.789 0.932) 6.859 9.002 ( 7.511 -6.567 1.492) 10.088 9.189 ( -10.100 1.238 -0.724) 10.202 9.472 ( -5.390 -6.997 -0.417) 8.842 ======================= Grid point 45 (20/48) ======================= q-point: ( 0.43 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 5.256 -4.300 2.207) 7.140 1.097 ( -3.346 -8.159 -0.125) 8.819 1.165 ( 3.906 -3.820 -3.600) 6.543 1.303 ( -3.412 -2.595 -5.262) 6.787 1.366 ( 1.094 -4.844 0.582) 5.000 1.379 ( -0.338 -1.637 5.504) 5.752 1.407 ( 4.535 -0.523 1.064) 4.687 1.514 ( -1.579 -1.570 3.834) 4.434 1.598 ( -2.840 2.231 1.509) 3.914 1.658 ( -4.201 1.199 1.289) 4.555 1.751 ( -3.137 -0.727 -1.563) 3.579 1.828 ( -8.227 10.087 -8.117) 15.340 1.988 ( 6.954 4.190 3.812) 8.969 2.104 ( -2.835 -3.526 -2.264) 5.059 2.278 ( 10.554 1.420 -0.412) 10.657 2.346 ( -0.648 5.135 -3.364) 6.173 2.421 ( 3.408 4.458 -3.391) 6.556 2.502 ( 3.622 -0.829 -1.437) 3.984 2.610 ( 1.027 1.994 -0.084) 2.244 2.703 ( -7.382 -0.789 -5.398) 9.179 2.781 ( 15.453 -3.936 2.098) 16.084 3.115 ( -7.144 -1.159 2.027) 7.516 3.199 ( -0.641 3.877 0.407) 3.950 3.214 ( -0.375 -1.013 2.018) 2.288 3.296 ( -2.103 2.299 -2.218) 3.825 3.309 ( -4.204 1.124 -1.053) 4.478 3.401 ( 5.677 7.276 -3.880) 10.011 3.462 ( 3.884 -4.924 -0.496) 6.291 3.519 ( -4.802 3.376 0.103) 5.871 3.582 ( -7.580 -1.636 -1.312) 7.865 3.837 ( 6.034 0.288 3.053) 6.768 3.901 ( 0.978 -1.047 0.178) 1.444 3.954 ( 0.456 0.904 4.100) 4.223 3.975 ( 0.571 0.936 -5.883) 5.984 4.026 ( -0.143 3.965 -5.426) 6.722 4.052 ( -1.547 4.698 -8.454) 9.795 4.101 ( 1.539 5.525 -3.414) 6.675 4.152 ( -1.051 7.335 -1.319) 7.526 4.236 ( 3.525 1.858 -0.021) 3.985 4.261 ( 4.128 -0.841 1.898) 4.621 4.303 ( -0.015 -1.089 2.588) 2.808 4.336 ( -4.308 1.171 -0.541) 4.497 4.538 ( 3.248 -0.860 -3.657) 4.966 4.565 ( 0.902 -1.483 -6.139) 6.380 5.017 ( 8.175 -0.322 10.620) 13.406 5.201 ( -11.003 -0.916 3.362) 11.541 5.371 ( 5.713 -4.627 10.532) 12.844 5.524 ( -9.822 -5.032 5.090) 12.154 7.222 ( 7.727 4.444 -7.199) 11.458 7.315 ( -1.612 8.580 -2.360) 9.044 7.391 ( 14.656 -1.214 -13.022) 19.643 7.521 ( 11.650 7.321 -3.872) 14.294 7.711 ( -16.591 -1.605 -14.449) 22.060 7.838 ( -18.132 2.010 -11.739) 21.694 8.181 ( 14.338 -5.992 11.925) 19.588 8.405 ( -8.608 -7.519 9.682) 14.980 8.788 ( 7.629 2.471 0.680) 8.048 8.955 ( -9.375 1.339 -0.226) 9.472 9.199 ( 8.074 -6.769 2.508) 10.830 9.350 ( -7.158 -7.583 1.695) 10.564 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 14.558 4.771) 15.320 0.915 ( 0.000 13.558 4.442) 14.266 1.149 ( 0.000 -6.622 8.252) 10.580 1.154 ( 0.000 -4.824 2.175) 5.291 1.262 ( 0.000 -6.189 -5.228) 8.101 1.274 ( 0.000 -7.679 -5.058) 9.195 1.507 ( 0.000 3.797 0.672) 3.856 1.522 ( 0.000 -1.661 1.744) 2.409 1.662 ( 0.000 9.344 10.433) 14.006 1.713 ( 0.000 -0.191 -3.632) 3.637 1.817 ( 0.000 -1.697 -4.054) 4.395 1.844 ( 0.000 -2.102 -8.356) 8.617 2.080 ( 0.000 5.322 6.640) 8.510 2.176 ( 0.000 4.102 -4.728) 6.259 2.245 ( 0.000 -1.890 -3.657) 4.116 2.324 ( 0.000 -8.212 7.686) 11.248 2.426 ( 0.000 7.753 -3.385) 8.460 2.457 ( 0.000 0.309 -2.567) 2.586 2.623 ( 0.000 4.617 -6.375) 7.872 2.744 ( 0.000 -2.126 -13.255) 13.425 2.764 ( 0.000 -6.299 -0.447) 6.314 2.831 ( 0.000 -7.812 -1.350) 7.928 3.143 ( 0.000 1.605 0.923) 1.851 3.179 ( 0.000 -2.628 2.548) 3.660 3.415 ( 0.000 8.184 0.526) 8.200 3.525 ( 0.000 3.779 -2.521) 4.543 3.561 ( 0.000 -0.056 3.482) 3.482 3.566 ( 0.000 -0.367 -0.262) 0.451 3.589 ( 0.000 1.743 -2.577) 3.111 3.653 ( 0.000 1.900 -1.987) 2.749 3.792 ( 0.000 -1.881 0.879) 2.076 3.820 ( 0.000 6.014 0.143) 6.016 3.831 ( 0.000 -3.337 1.655) 3.724 3.853 ( 0.000 -0.954 1.516) 1.791 3.904 ( 0.000 4.471 1.433) 4.695 4.008 ( 0.000 -0.094 0.142) 0.170 4.036 ( 0.000 0.971 2.027) 2.247 4.045 ( 0.000 0.303 3.235) 3.249 4.169 ( 0.000 2.605 5.344) 5.945 4.241 ( 0.000 -3.952 1.075) 4.095 4.255 ( 0.000 2.472 5.843) 6.345 4.277 ( 0.000 -0.205 5.720) 5.724 4.460 ( 0.000 3.241 5.347) 6.253 4.506 ( 0.000 -0.587 3.768) 3.813 4.880 ( 0.000 11.042 3.365) 11.543 5.171 ( 0.000 -16.161 -4.321) 16.729 5.763 ( 0.000 3.095 -6.920) 7.581 5.877 ( 0.000 -7.597 -6.705) 10.133 6.968 ( 0.000 1.121 5.059) 5.181 6.979 ( 0.000 -0.155 5.921) 5.923 7.174 ( 0.000 -0.900 16.725) 16.749 7.175 ( 0.000 -1.276 15.255) 15.308 7.735 ( 0.000 19.247 -1.947) 19.345 8.069 ( 0.000 -12.132 -6.118) 13.588 8.503 ( 0.000 2.398 -8.031) 8.381 8.533 ( 0.000 2.218 2.001) 2.987 8.597 ( 0.000 -6.572 -1.926) 6.849 8.630 ( 0.000 -5.272 6.248) 8.175 9.530 ( 0.000 0.825 -9.704) 9.739 9.544 ( 0.000 -0.563 -10.533) 10.548 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.14 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.167 10.652 3.573) 11.673 0.987 ( 5.043 12.528 4.875) 14.358 1.144 ( -1.091 -6.666 5.733) 8.860 1.194 ( 2.881 -4.056 1.810) 5.294 1.251 ( -0.655 -2.852 -2.583) 3.903 1.318 ( 3.401 -7.713 -0.189) 8.431 1.414 ( -1.530 5.413 -6.084) 8.286 1.562 ( -0.713 -9.015 -2.334) 9.340 1.714 ( -2.080 0.790 0.059) 2.226 1.739 ( -2.119 -2.818 -0.991) 3.663 1.828 ( 7.666 4.189 -0.473) 8.748 1.859 ( 6.115 1.205 -1.509) 6.412 2.032 ( -4.228 3.785 3.574) 6.706 2.072 ( -7.901 0.377 0.405) 7.921 2.157 ( -4.505 7.107 -4.782) 9.678 2.283 ( -2.167 2.930 -3.211) 4.857 2.431 ( -2.338 2.615 5.128) 6.213 2.549 ( -5.577 2.274 -10.391) 12.011 2.616 ( 2.399 -11.224 3.751) 12.075 2.663 ( 5.601 -2.282 -7.275) 9.461 2.798 ( 4.019 3.778 -0.406) 5.531 2.956 ( 4.683 -7.305 -1.269) 8.769 3.133 ( -0.646 3.192 0.687) 3.328 3.195 ( 1.474 -3.826 0.995) 4.220 3.365 ( -3.989 6.875 0.234) 7.952 3.462 ( -3.239 5.105 -3.459) 6.965 3.480 ( -3.338 1.798 -0.433) 3.816 3.521 ( -5.191 -5.905 -1.508) 8.005 3.645 ( 0.038 4.749 -1.617) 5.017 3.719 ( 2.533 1.097 -0.471) 2.800 3.771 ( 0.696 -0.268 -0.010) 0.746 3.823 ( 3.297 -4.280 0.577) 5.433 3.869 ( 3.373 6.549 3.276) 8.063 3.916 ( 3.026 -0.170 4.945) 5.800 3.971 ( 5.589 0.441 2.164) 6.010 4.014 ( -0.155 -0.394 0.420) 0.596 4.060 ( 3.094 2.657 -1.898) 4.498 4.090 ( 4.562 0.014 -1.309) 4.746 4.183 ( 1.560 2.836 3.625) 4.860 4.253 ( 1.932 -1.028 1.261) 2.526 4.283 ( 0.983 -1.102 2.472) 2.880 4.290 ( 1.124 -0.901 5.275) 5.468 4.472 ( 1.740 3.854 5.450) 6.898 4.515 ( 0.347 0.144 1.625) 1.667 4.896 ( 1.846 10.064 4.884) 11.338 5.148 ( -1.455 -13.772 -0.163) 13.850 5.672 ( -8.752 3.426 -6.321) 11.327 5.793 ( -8.178 -7.845 -5.879) 12.767 6.971 ( 1.932 0.641 0.563) 2.112 6.978 ( 2.683 -0.059 -0.231) 2.693 7.315 ( 12.178 3.039 14.813) 19.416 7.382 ( 16.142 -3.896 16.385) 23.328 7.714 ( -2.146 18.378 -2.429) 18.661 8.032 ( -4.002 -11.957 -7.692) 14.770 8.413 ( -7.644 2.065 -3.649) 8.718 8.501 ( -6.696 -6.863 -0.418) 9.597 8.611 ( 5.190 3.982 1.151) 6.642 8.715 ( 6.433 -6.448 1.331) 9.205 9.431 ( -8.781 2.285 -7.301) 11.646 9.480 ( -6.397 -2.913 -7.577) 10.336 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.29 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 1.235 3.586 4.588) 5.953 1.030 ( -0.647 10.010 4.168) 10.862 1.097 ( -3.151 -7.436 -0.269) 8.080 1.227 ( -0.064 -7.012 1.315) 7.135 1.257 ( 1.194 -1.202 1.262) 2.113 1.313 ( -3.722 -7.652 4.963) 9.850 1.432 ( -0.155 4.872 -4.073) 6.353 1.531 ( -2.662 -5.062 -1.867) 6.016 1.658 ( -0.037 5.142 -4.623) 6.915 1.765 ( 4.885 -5.012 -4.520) 8.332 1.856 ( -4.840 0.540 -0.566) 4.902 1.913 ( -1.442 -0.924 -2.222) 2.806 2.028 ( -0.880 7.286 -4.954) 8.854 2.092 ( 8.552 5.674 0.776) 10.292 2.161 ( 9.255 -1.582 -1.890) 9.578 2.251 ( 1.782 -7.787 -1.805) 8.190 2.311 ( -8.161 8.492 -8.043) 14.262 2.529 ( -0.984 -3.203 -7.526) 8.238 2.606 ( 5.301 6.966 4.815) 9.990 2.809 ( 0.344 9.309 4.176) 10.209 2.862 ( 1.156 -4.794 3.848) 6.255 2.982 ( 2.132 -8.257 5.235) 10.006 3.149 ( 1.989 2.876 0.116) 3.499 3.229 ( 0.958 -4.509 1.597) 4.879 3.303 ( -0.939 2.945 -3.173) 4.430 3.395 ( -6.117 -5.841 -0.865) 8.502 3.421 ( -2.338 3.204 -2.529) 4.704 3.457 ( 0.482 2.063 -2.263) 3.100 3.597 ( -3.245 3.776 -3.697) 6.201 3.706 ( -0.800 -3.850 -4.037) 5.636 3.844 ( 1.692 6.778 1.433) 7.132 3.874 ( 0.482 3.314 0.434) 3.377 3.951 ( 2.264 -1.827 5.323) 6.066 3.969 ( 3.826 -3.493 1.606) 5.424 3.995 ( 1.386 3.042 -1.306) 3.589 4.079 ( 4.228 -2.433 0.946) 4.969 4.137 ( 2.205 1.584 -5.347) 5.997 4.160 ( 3.162 0.276 -3.175) 4.489 4.224 ( 2.333 5.019 -0.388) 5.548 4.267 ( 2.240 4.086 4.127) 6.225 4.321 ( 1.773 -1.918 -0.051) 2.612 4.353 ( 4.032 -0.354 -1.601) 4.352 4.498 ( 0.368 0.861 2.955) 3.100 4.513 ( -0.148 -0.467 0.134) 0.508 4.960 ( 4.756 8.429 7.882) 12.482 5.154 ( 2.481 -9.897 7.349) 12.574 5.459 ( -12.194 4.171 -3.732) 13.417 5.593 ( -11.429 -8.318 -2.755) 14.401 7.077 ( 8.908 1.224 -7.413) 11.653 7.099 ( 9.793 -0.990 -8.005) 12.687 7.544 ( 10.395 9.784 10.999) 18.021 7.654 ( -3.984 15.262 -4.655) 16.447 7.713 ( 16.430 -7.187 14.280) 22.924 7.903 ( -9.693 -8.805 -12.516) 18.115 8.209 ( -12.916 3.366 -3.407) 13.776 8.348 ( -8.377 -10.195 5.318) 14.227 8.735 ( 7.078 5.343 -0.122) 8.869 8.859 ( 8.016 -7.240 0.237) 10.804 9.234 ( -10.635 3.501 -2.822) 11.547 9.331 ( -8.197 -6.469 -2.758) 10.800 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.43 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.249 3.561 4.730) 5.926 0.999 ( -3.258 0.062 1.140) 3.452 1.063 ( 2.109 -6.139 0.296) 6.498 1.150 ( -5.694 -11.729 3.039) 13.387 1.296 ( 2.918 -0.990 1.279) 3.336 1.316 ( 2.816 -3.126 4.549) 6.196 1.372 ( -3.731 0.632 0.631) 3.837 1.422 ( -6.702 -4.092 2.313) 8.186 1.721 ( 3.670 8.734 -1.633) 9.614 1.782 ( -2.810 7.441 0.294) 7.960 1.869 ( 4.770 -0.929 -2.825) 5.621 1.916 ( 1.269 -2.705 -1.330) 3.271 2.012 ( 0.730 3.103 -8.629) 9.199 2.104 ( -7.348 12.788 -13.182) 19.780 2.237 ( 4.068 -11.015 -9.661) 15.206 2.327 ( -1.751 -7.832 -10.704) 13.378 2.414 ( 14.999 5.153 0.038) 15.859 2.545 ( 7.290 -7.058 -2.067) 10.356 2.671 ( -9.122 7.944 3.808) 12.681 2.732 ( -9.329 1.563 0.150) 9.460 2.867 ( 12.712 11.928 10.072) 20.132 3.101 ( 4.508 -8.332 7.326) 11.976 3.109 ( -7.037 0.716 4.413) 8.338 3.194 ( -3.475 -4.157 3.622) 6.517 3.323 ( 1.627 1.346 -1.704) 2.713 3.360 ( 2.585 -1.596 -3.066) 4.316 3.379 ( -1.080 1.185 -0.895) 1.837 3.445 ( -3.014 -3.942 -0.043) 4.962 3.586 ( 3.377 8.770 -5.563) 10.921 3.695 ( -4.761 6.155 -1.301) 7.889 3.767 ( 0.569 -5.093 -3.299) 6.095 3.861 ( -6.204 -6.092 -0.595) 8.716 3.975 ( 5.283 5.106 0.380) 7.357 4.037 ( -0.029 5.753 3.282) 6.623 4.087 ( 5.375 -4.131 -0.647) 6.810 4.128 ( 0.639 -0.416 -3.475) 3.558 4.161 ( 1.742 4.311 -5.485) 7.191 4.215 ( -1.665 1.786 -3.251) 4.066 4.238 ( 2.119 -1.470 -4.013) 4.770 4.288 ( -1.889 -2.180 -3.236) 4.335 4.363 ( 3.411 8.496 -0.320) 9.161 4.403 ( 0.295 5.357 0.250) 5.371 4.508 ( 0.944 -2.642 1.322) 3.102 4.516 ( 0.154 -3.963 -1.674) 4.305 5.073 ( 6.859 6.708 7.827) 12.381 5.231 ( -3.400 0.082 4.859) 5.931 5.242 ( -0.848 -3.348 5.996) 6.920 5.385 ( -9.411 -8.543 3.340) 13.141 7.299 ( 13.018 3.059 -12.410) 18.244 7.346 ( 15.155 -1.986 -13.700) 20.526 7.526 ( -9.038 9.419 -9.689) 16.257 7.652 ( -15.005 -3.606 -15.199) 21.660 7.735 ( 8.819 12.839 6.377) 16.831 7.934 ( -9.025 7.520 1.205) 11.810 8.004 ( 8.102 -10.443 11.541) 17.547 8.188 ( -8.472 -13.746 9.563) 18.767 8.875 ( 7.375 6.277 -0.117) 9.686 8.996 ( 1.623 -0.931 -1.249) 2.250 9.061 ( -2.596 -2.260 1.084) 3.609 9.177 ( -7.676 -8.917 0.030) 11.765 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 0.000 17.201) 17.201 0.840 ( 0.000 0.000 15.098) 15.098 1.161 ( 0.000 0.000 2.747) 2.747 1.334 ( 0.000 0.000 -0.311) 0.311 1.411 ( 0.000 0.000 -17.674) 17.674 1.449 ( 0.000 0.000 0.785) 0.785 1.561 ( 0.000 0.000 -9.605) 9.605 1.605 ( 0.000 0.000 20.245) 20.245 1.610 ( 0.000 0.000 4.776) 4.776 1.649 ( 0.000 0.000 0.154) 0.154 1.847 ( 0.000 0.000 2.372) 2.372 1.887 ( 0.000 0.000 1.488) 1.488 1.887 ( 0.000 0.000 -5.012) 5.012 1.935 ( 0.000 0.000 -1.143) 1.143 2.021 ( 0.000 0.000 -1.554) 1.554 2.052 ( 0.000 0.000 -3.038) 3.038 2.241 ( 0.000 0.000 -8.154) 8.154 2.410 ( 0.000 0.000 1.114) 1.114 2.703 ( 0.000 0.000 -12.247) 12.247 2.918 ( 0.000 0.000 1.992) 1.992 2.992 ( 0.000 0.000 -1.118) 1.118 3.064 ( 0.000 0.000 4.500) 4.500 3.068 ( 0.000 0.000 3.707) 3.707 3.083 ( 0.000 0.000 -0.812) 0.812 3.227 ( 0.000 0.000 -4.133) 4.133 3.265 ( 0.000 0.000 2.905) 2.905 3.401 ( 0.000 0.000 -0.631) 0.631 3.439 ( 0.000 0.000 -1.912) 1.912 3.613 ( 0.000 0.000 -0.511) 0.511 3.663 ( 0.000 0.000 -7.879) 7.879 3.734 ( 0.000 0.000 7.161) 7.161 3.867 ( 0.000 0.000 -4.488) 4.488 3.931 ( 0.000 0.000 2.278) 2.278 3.949 ( 0.000 0.000 2.129) 2.129 4.001 ( 0.000 0.000 2.535) 2.535 4.001 ( 0.000 0.000 4.471) 4.471 4.005 ( 0.000 0.000 6.605) 6.605 4.068 ( 0.000 0.000 1.317) 1.317 4.212 ( 0.000 0.000 -0.022) 0.022 4.224 ( 0.000 0.000 8.378) 8.378 4.306 ( 0.000 0.000 5.339) 5.339 4.353 ( 0.000 0.000 -2.437) 2.437 4.385 ( 0.000 0.000 8.418) 8.418 4.461 ( 0.000 0.000 5.101) 5.101 4.942 ( 0.000 0.000 5.120) 5.120 5.359 ( 0.000 0.000 -4.721) 4.721 5.586 ( 0.000 0.000 -11.976) 11.976 5.870 ( 0.000 0.000 -11.891) 11.891 7.025 ( 0.000 0.000 7.684) 7.684 7.173 ( 0.000 0.000 12.858) 12.858 7.254 ( 0.000 0.000 -0.932) 0.932 7.396 ( 0.000 0.000 4.816) 4.816 7.627 ( 0.000 0.000 19.576) 19.576 8.042 ( 0.000 0.000 -8.239) 8.239 8.266 ( 0.000 0.000 -11.277) 11.277 8.505 ( 0.000 0.000 -3.372) 3.372 8.793 ( 0.000 0.000 -0.526) 0.526 8.937 ( 0.000 0.000 9.826) 9.826 9.301 ( 0.000 0.000 -11.700) 11.700 9.491 ( 0.000 0.000 -5.386) 5.386 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 6.381 0.000 13.017) 14.497 0.844 ( 1.774 0.000 12.758) 12.880 1.249 ( 6.993 0.000 0.076) 6.993 1.341 ( 0.366 0.000 -0.896) 0.968 1.357 ( -5.160 0.000 -13.739) 14.676 1.465 ( 2.252 0.000 4.896) 5.389 1.482 ( -9.485 0.000 -1.045) 9.543 1.577 ( -4.900 0.000 -6.856) 8.427 1.650 ( 4.568 0.000 6.368) 7.837 1.737 ( 9.703 0.000 9.824) 13.808 1.779 ( 2.148 0.000 -2.054) 2.972 1.853 ( -2.391 0.000 -3.072) 3.892 1.917 ( -0.357 0.000 1.472) 1.515 1.964 ( 0.592 0.000 -3.345) 3.397 2.087 ( 4.446 0.000 -1.569) 4.715 2.138 ( 6.542 0.000 1.774) 6.778 2.267 ( 1.983 0.000 -0.533) 2.053 2.362 ( -1.412 0.000 -1.068) 1.771 2.685 ( -2.237 0.000 -12.011) 12.217 2.751 ( -10.886 0.000 -0.570) 10.901 2.948 ( -8.061 0.000 -2.053) 8.318 2.983 ( -4.356 0.000 6.562) 7.876 3.061 ( -1.181 0.000 2.282) 2.570 3.149 ( 7.366 0.000 1.653) 7.549 3.257 ( -1.971 0.000 -0.083) 1.972 3.291 ( 0.230 0.000 -1.282) 1.302 3.409 ( 1.956 0.000 -1.509) 2.471 3.519 ( 8.069 0.000 -4.415) 9.198 3.619 ( -2.988 0.000 -5.602) 6.350 3.621 ( -0.412 0.000 -3.027) 3.055 3.760 ( 1.648 0.000 4.889) 5.159 3.827 ( -2.404 0.000 0.254) 2.418 3.869 ( -6.344 0.000 1.302) 6.477 3.919 ( -2.916 0.000 3.009) 4.190 3.995 ( -2.020 0.000 -0.316) 2.045 4.034 ( 5.007 0.000 -1.517) 5.232 4.059 ( -0.627 0.000 -0.175) 0.651 4.059 ( 4.796 0.000 6.098) 7.758 4.160 ( -1.425 0.000 0.907) 1.689 4.258 ( -0.087 0.000 3.748) 3.749 4.347 ( -0.269 0.000 -1.415) 1.440 4.379 ( 2.795 0.000 0.810) 2.910 4.424 ( 3.105 0.000 7.339) 7.968 4.472 ( -0.144 0.000 6.217) 6.219 4.948 ( 4.231 0.000 8.699) 9.673 5.408 ( 5.229 0.000 0.687) 5.274 5.518 ( -6.027 0.000 -9.583) 11.321 5.831 ( -3.509 0.000 -8.970) 9.632 6.988 ( -2.971 0.000 6.183) 6.860 7.073 ( -6.960 0.000 9.739) 11.970 7.251 ( -0.448 0.000 -0.987) 1.084 7.333 ( -2.985 0.000 3.821) 4.849 7.794 ( 10.648 0.000 10.787) 15.157 8.031 ( -4.581 0.000 -15.256) 15.929 8.129 ( -8.768 0.000 -6.411) 10.862 8.587 ( 5.109 0.000 -2.262) 5.587 8.717 ( -3.016 0.000 4.744) 5.621 9.038 ( 7.134 0.000 7.781) 10.556 9.230 ( -6.316 0.000 -10.113) 11.923 9.537 ( 2.706 0.000 -5.062) 5.740 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 7.046 0.000 3.557) 7.893 0.964 ( 7.521 0.000 4.254) 8.641 1.237 ( -6.252 0.000 -8.103) 10.235 1.268 ( -8.352 0.000 3.680) 9.127 1.311 ( -4.425 0.000 -5.970) 7.431 1.404 ( 5.523 0.000 -4.447) 7.090 1.501 ( -0.289 0.000 3.421) 3.434 1.538 ( 3.391 0.000 8.115) 8.794 1.645 ( -7.197 0.000 -5.767) 9.222 1.837 ( 1.071 0.000 3.283) 3.453 1.858 ( 1.181 0.000 6.523) 6.630 1.879 ( 7.199 0.000 -7.470) 10.374 2.003 ( 1.877 0.000 -2.376) 3.028 2.025 ( 12.438 0.000 3.792) 13.003 2.133 ( -0.596 0.000 2.993) 3.052 2.194 ( 0.016 0.000 -2.481) 2.481 2.325 ( 5.992 0.000 9.939) 11.605 2.344 ( -3.231 0.000 -4.985) 5.940 2.604 ( -5.636 0.000 -9.297) 10.871 2.668 ( 3.896 0.000 4.778) 6.165 2.800 ( -5.485 0.000 -0.788) 5.542 2.985 ( 4.148 0.000 1.294) 4.345 3.041 ( 0.509 0.000 -1.049) 1.166 3.184 ( -3.367 0.000 -2.167) 4.004 3.228 ( 0.459 0.000 -2.027) 2.079 3.237 ( -5.208 0.000 -4.160) 6.665 3.452 ( 2.473 0.000 -0.824) 2.607 3.575 ( -3.750 0.000 -3.791) 5.332 3.575 ( -3.673 0.000 -3.815) 5.295 3.636 ( -1.035 0.000 -7.507) 7.578 3.712 ( -8.750 0.000 -5.313) 10.237 3.781 ( -1.007 0.000 -1.179) 1.551 3.819 ( 4.870 0.000 6.110) 7.814 3.898 ( 1.397 0.000 1.618) 2.137 3.962 ( -0.974 0.000 -2.797) 2.962 4.044 ( 0.127 0.000 -0.187) 0.226 4.066 ( -2.216 0.000 -1.039) 2.448 4.159 ( 0.602 0.000 0.144) 0.619 4.178 ( 5.003 0.000 1.357) 5.184 4.245 ( 0.779 0.000 1.938) 2.089 4.323 ( -1.873 0.000 3.664) 4.115 4.369 ( -3.335 0.000 -3.145) 4.584 4.425 ( -1.850 0.000 0.356) 1.884 4.467 ( -0.397 0.000 -1.306) 1.365 5.147 ( 13.086 0.000 14.528) 19.552 5.411 ( -3.567 0.000 -0.655) 3.627 5.546 ( 7.886 0.000 9.509) 12.353 5.761 ( -3.087 0.000 -0.985) 3.240 6.956 ( 0.751 0.000 -0.676) 1.010 7.001 ( 0.824 0.000 -1.206) 1.461 7.233 ( -1.553 0.000 -1.381) 2.078 7.308 ( 0.129 0.000 0.944) 0.953 7.737 ( -13.723 0.000 -14.757) 20.152 7.815 ( -16.558 0.000 -20.307) 26.203 8.201 ( 13.205 0.000 14.020) 19.260 8.647 ( 0.638 0.000 0.803) 1.025 8.720 ( 2.553 0.000 4.118) 4.845 9.079 ( -8.191 0.000 -5.881) 10.084 9.190 ( 7.893 0.000 5.632) 9.697 9.548 ( -1.756 0.000 -2.025) 2.680 ======================= Grid point 73 (28/48) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 5.703 0.000 -3.393) 6.636 1.110 ( 10.571 0.000 -4.099) 11.338 1.143 ( -2.359 0.000 0.709) 2.464 1.151 ( -2.674 0.000 -2.512) 3.669 1.200 ( -5.876 0.000 -6.725) 8.931 1.357 ( -11.897 0.000 -11.968) 16.875 1.532 ( 2.717 0.000 8.773) 9.184 1.574 ( -0.643 0.000 8.862) 8.885 1.613 ( 6.848 0.000 4.795) 8.360 1.769 ( -7.527 0.000 2.161) 7.831 1.911 ( 5.561 0.000 10.268) 11.677 2.031 ( 5.727 0.000 -10.617) 12.063 2.048 ( -7.056 0.000 8.713) 11.212 2.050 ( 5.378 0.000 7.636) 9.340 2.153 ( -3.072 0.000 -3.562) 4.704 2.225 ( -7.166 0.000 -1.742) 7.374 2.283 ( 12.447 0.000 -1.766) 12.571 2.480 ( -7.748 0.000 -6.751) 10.277 2.529 ( 10.087 0.000 0.286) 10.091 2.664 ( -4.617 0.000 -1.452) 4.840 2.910 ( 15.205 0.000 5.534) 16.180 3.029 ( 2.552 0.000 -1.830) 3.140 3.112 ( -4.881 0.000 -4.093) 6.370 3.157 ( -2.664 0.000 -4.076) 4.870 3.194 ( -1.163 0.000 -7.277) 7.370 3.201 ( 11.246 0.000 -5.218) 12.398 3.340 ( -15.113 0.000 3.272) 15.463 3.448 ( -12.135 0.000 -1.072) 12.183 3.511 ( 3.355 0.000 -1.905) 3.858 3.579 ( -3.365 0.000 -4.044) 5.261 3.632 ( 1.821 0.000 -15.436) 15.543 3.709 ( -5.186 0.000 -11.540) 12.652 3.903 ( 3.420 0.000 -1.427) 3.706 3.983 ( -4.418 0.000 -2.135) 4.907 3.988 ( 3.014 0.000 0.869) 3.136 4.015 ( 7.860 0.000 6.266) 10.052 4.039 ( -1.582 0.000 0.527) 1.668 4.153 ( -5.645 0.000 7.755) 9.592 4.192 ( 3.324 0.000 -1.606) 3.692 4.280 ( -5.165 0.000 -3.255) 6.105 4.306 ( 3.914 0.000 -3.138) 5.017 4.343 ( 2.073 0.000 -7.564) 7.843 4.397 ( -1.059 0.000 2.796) 2.990 4.428 ( -2.865 0.000 -5.663) 6.346 5.342 ( 5.785 0.000 16.582) 17.562 5.386 ( -0.176 0.000 11.175) 11.177 5.669 ( 4.251 0.000 12.799) 13.486 5.719 ( -1.654 0.000 8.200) 8.366 7.038 ( 7.311 0.000 -7.590) 10.538 7.131 ( 12.563 0.000 -13.230) 18.245 7.176 ( -5.063 0.000 -4.657) 6.879 7.335 ( 3.123 0.000 -2.244) 3.846 7.453 ( -19.223 0.000 -19.455) 27.350 7.469 ( -11.548 0.000 -10.823) 15.826 8.447 ( 10.887 0.000 9.453) 14.419 8.604 ( -5.188 0.000 4.618) 6.946 8.796 ( 5.207 0.000 0.386) 5.221 8.921 ( -7.559 0.000 -3.182) 8.202 9.345 ( 7.620 0.000 4.085) 8.646 9.475 ( -5.528 0.000 1.248) 5.667 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 2.621 5.936) 6.489 0.889 ( 0.000 4.489 10.192) 11.136 1.225 ( 0.000 -8.639 -12.669) 15.334 1.255 ( 0.000 2.426 3.714) 4.436 1.355 ( 0.000 -9.337 -3.996) 10.156 1.372 ( 0.000 -3.791 0.035) 3.791 1.531 ( 0.000 -0.110 -5.983) 5.984 1.545 ( 0.000 -5.306 -6.924) 8.724 1.687 ( 0.000 9.053 22.431) 24.188 1.717 ( 0.000 5.882 11.200) 12.650 1.786 ( 0.000 -4.207 0.682) 4.262 1.843 ( 0.000 0.740 -3.344) 3.425 1.957 ( 0.000 6.778 -2.641) 7.274 1.973 ( 0.000 -0.778 -1.419) 1.618 2.165 ( 0.000 9.758 0.970) 9.806 2.165 ( 0.000 10.113 -6.502) 12.022 2.261 ( 0.000 3.062 -5.284) 6.107 2.370 ( 0.000 -2.312 -0.311) 2.333 2.648 ( 0.000 -5.683 -3.906) 6.895 2.854 ( 0.000 -6.596 2.422) 7.026 2.898 ( 0.000 -6.626 -3.180) 7.350 3.023 ( 0.000 -9.407 2.402) 9.709 3.056 ( 0.000 2.487 -1.539) 2.925 3.225 ( 0.000 8.785 -1.363) 8.890 3.257 ( 0.000 11.059 -1.335) 11.139 3.312 ( 0.000 -3.152 1.255) 3.392 3.417 ( 0.000 2.148 -0.253) 2.163 3.498 ( 0.000 6.811 -4.025) 7.911 3.611 ( 0.000 -0.172 0.420) 0.454 3.650 ( 0.000 -1.959 -6.018) 6.329 3.779 ( 0.000 2.215 5.133) 5.590 3.826 ( 0.000 -0.023 -2.740) 2.741 3.878 ( 0.000 -2.413 0.126) 2.416 3.909 ( 0.000 -3.679 4.545) 5.847 3.962 ( 0.000 -2.781 4.724) 5.482 4.032 ( 0.000 0.825 1.602) 1.802 4.052 ( 0.000 3.346 4.476) 5.589 4.088 ( 0.000 2.248 4.646) 5.161 4.258 ( 0.000 3.786 6.482) 7.507 4.311 ( 0.000 -0.472 1.610) 1.678 4.364 ( 0.000 7.624 1.774) 7.827 4.379 ( 0.000 2.249 4.466) 5.001 4.406 ( 0.000 4.047 3.492) 5.345 4.452 ( 0.000 0.174 3.230) 3.234 4.939 ( 0.000 0.215 6.118) 6.122 5.298 ( 0.000 -5.938 -2.496) 6.441 5.565 ( 0.000 -1.272 -11.557) 11.627 5.824 ( 0.000 -4.633 -11.340) 12.250 7.070 ( 0.000 3.603 8.952) 9.650 7.169 ( 0.000 -0.306 12.528) 12.532 7.381 ( 0.000 12.030 -1.469) 12.120 7.421 ( 0.000 2.359 7.203) 7.579 7.603 ( 0.000 -2.213 19.503) 19.628 8.012 ( 0.000 -2.600 -8.518) 8.906 8.266 ( 0.000 0.183 -12.102) 12.104 8.462 ( 0.000 -3.490 -6.222) 7.134 8.786 ( 0.000 -2.333 2.448) 3.382 8.893 ( 0.000 -4.421 9.702) 10.662 9.295 ( 0.000 -0.398 -12.558) 12.565 9.407 ( 0.000 -6.316 -6.858) 9.323 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.14 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 7.334 2.128 3.742) 8.504 0.922 ( 3.238 5.743 8.530) 10.781 1.213 ( -1.545 -7.789 -13.028) 15.257 1.274 ( 0.707 0.668 2.259) 2.459 1.327 ( -3.257 -7.203 -1.346) 8.019 1.410 ( 0.601 -1.719 2.770) 3.315 1.462 ( -0.334 -1.968 4.834) 5.230 1.592 ( -2.784 1.527 -2.670) 4.149 1.629 ( 4.664 -3.625 -3.167) 6.702 1.780 ( -0.683 2.157 -0.439) 2.304 1.830 ( -1.528 -6.532 -2.098) 7.028 1.851 ( 6.602 9.554 6.611) 13.363 1.912 ( -3.297 3.483 -0.952) 4.889 1.981 ( 0.506 2.229 1.443) 2.703 2.063 ( -2.220 2.277 -2.931) 4.324 2.218 ( 0.089 -0.798 3.615) 3.703 2.301 ( 3.078 6.451 2.334) 7.519 2.453 ( 7.280 10.526 -4.181) 13.464 2.559 ( -5.631 -8.503 -3.477) 10.775 2.756 ( -6.702 -9.116 1.576) 11.423 2.852 ( -4.959 2.806 -8.036) 9.851 3.096 ( 2.822 -1.532 5.244) 6.149 3.104 ( 3.499 -1.466 0.993) 3.922 3.196 ( -2.539 8.888 -1.354) 9.342 3.241 ( 0.183 3.597 -0.943) 3.723 3.310 ( -1.416 -0.486 -0.963) 1.780 3.393 ( -0.325 1.005 1.057) 1.494 3.556 ( 1.501 0.817 -6.104) 6.339 3.608 ( -1.217 -0.728 -3.147) 3.452 3.639 ( 1.722 2.161 -1.864) 3.333 3.768 ( -0.894 -2.957 -0.272) 3.101 3.826 ( 1.638 5.232 2.278) 5.937 3.874 ( -3.488 -0.511 1.729) 3.926 3.901 ( -1.999 0.325 0.718) 2.149 3.991 ( 3.218 -1.041 2.717) 4.339 4.025 ( 2.588 -0.686 -0.825) 2.802 4.070 ( 0.992 1.864 3.507) 4.094 4.085 ( 0.215 1.157 2.367) 2.643 4.252 ( -3.290 2.438 1.042) 4.225 4.280 ( 0.664 4.303 2.832) 5.194 4.369 ( -1.146 1.954 1.383) 2.654 4.400 ( -0.731 0.368 2.147) 2.298 4.432 ( 2.689 2.632 5.345) 6.536 4.485 ( 2.372 2.223 3.481) 4.763 4.946 ( 3.359 0.650 8.118) 8.809 5.350 ( 5.299 -5.730 2.097) 8.081 5.496 ( -6.152 -1.374 -9.453) 11.362 5.781 ( -3.958 -5.114 -8.678) 10.823 7.020 ( -3.636 2.235 6.619) 7.875 7.070 ( -6.727 -0.135 9.393) 11.554 7.371 ( -1.068 11.331 -1.814) 11.525 7.411 ( 0.227 7.705 5.437) 9.432 7.776 ( 11.831 -1.840 12.541) 17.338 7.961 ( -6.592 -5.331 -12.133) 14.802 8.167 ( -7.164 2.604 -10.269) 12.789 8.533 ( 5.459 -4.505 -3.612) 7.946 8.728 ( -3.304 -0.282 5.035) 6.029 8.967 ( 5.602 -6.992 8.283) 12.201 9.228 ( -5.805 0.198 -10.725) 12.197 9.444 ( 2.068 -7.722 -5.805) 9.879 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.29 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.898 1.998 5.141) 7.376 1.027 ( 9.704 6.018 -1.348) 11.498 1.144 ( -5.117 -7.306 -7.108) 11.405 1.202 ( -6.047 -3.671 0.273) 7.079 1.269 ( -2.236 -1.197 -2.265) 3.401 1.443 ( 1.760 1.363 2.278) 3.185 1.501 ( 2.362 -3.821 5.379) 7.008 1.557 ( 0.973 4.169 4.604) 6.287 1.703 ( -7.277 5.538 -7.958) 12.123 1.765 ( -2.589 -8.898 -1.511) 9.389 1.777 ( 6.912 -9.163 -3.402) 11.971 1.833 ( -3.732 -0.170 -3.105) 4.857 1.953 ( -0.230 -1.567 1.158) 1.962 2.026 ( -0.911 -3.919 2.940) 4.983 2.069 ( 9.377 3.625 3.410) 10.616 2.224 ( 0.242 -1.064 -3.650) 3.809 2.346 ( -0.393 0.710 -0.218) 0.840 2.501 ( 6.361 6.862 5.001) 10.609 2.623 ( 4.108 8.311 1.699) 9.426 2.675 ( -2.723 -7.824 -0.857) 8.328 2.752 ( -2.852 5.704 -3.312) 7.186 3.070 ( 1.925 4.708 0.273) 5.094 3.164 ( -1.621 7.636 -1.795) 8.010 3.187 ( -0.922 -0.094 -3.808) 3.920 3.229 ( 1.793 0.659 1.091) 2.200 3.272 ( -2.964 2.838 -4.284) 5.933 3.402 ( 0.625 -2.224 0.042) 2.310 3.488 ( -6.597 -4.850 -2.554) 8.577 3.567 ( -3.163 -2.984 -4.431) 6.208 3.700 ( 0.377 7.000 -5.437) 8.871 3.774 ( -1.623 -2.830 3.230) 4.591 3.810 ( -2.374 3.630 -3.781) 5.754 3.845 ( 1.970 3.051 -0.344) 3.648 3.878 ( 0.993 2.738 -1.740) 3.393 3.993 ( -1.036 0.397 -2.620) 2.845 4.064 ( 1.357 2.857 0.800) 3.262 4.080 ( -0.080 2.023 0.272) 2.043 4.161 ( 4.217 -0.767 1.205) 4.452 4.222 ( 1.706 -0.078 0.782) 1.878 4.276 ( -1.279 4.310 2.599) 5.193 4.322 ( -4.975 -1.585 1.242) 5.367 4.348 ( -1.175 1.394 -1.079) 2.119 4.453 ( -1.542 3.151 1.341) 3.755 4.498 ( -0.721 2.917 -1.551) 3.381 5.109 ( 11.228 -2.437 12.688) 17.117 5.378 ( -4.226 -2.300 -1.366) 5.001 5.489 ( 7.540 -5.760 9.157) 13.186 5.701 ( -3.496 -6.042 -1.230) 7.088 6.980 ( 0.104 1.500 -0.021) 1.504 7.001 ( 1.050 0.095 -1.409) 1.760 7.331 ( -3.271 8.839 -3.206) 9.956 7.431 ( 1.732 12.319 2.478) 12.684 7.700 ( -14.726 -3.219 -16.208) 22.134 7.859 ( -11.119 4.578 -14.160) 18.577 8.178 ( 11.499 -2.707 12.901) 17.492 8.640 ( 3.466 -7.597 1.211) 8.438 8.680 ( -0.533 2.559 3.218) 4.146 9.046 ( -3.181 -4.626 -1.280) 5.759 9.137 ( 2.379 -3.090 0.238) 3.907 9.449 ( -1.756 -8.991 -2.464) 9.487 ======================= Grid point 80 (32/48) ======================= q-point: ( 0.43 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 1.190 -2.457 2.820) 3.925 1.089 ( -2.335 -3.466 1.282) 4.372 1.100 ( 0.795 -3.105 -2.814) 4.265 1.178 ( -2.477 -0.602 -7.050) 7.497 1.270 ( 9.028 8.186 -5.629) 13.424 1.440 ( -3.445 3.509 -3.180) 5.856 1.520 ( -1.426 -6.330 3.363) 7.308 1.536 ( -5.457 2.796 0.318) 6.140 1.640 ( 5.607 2.692 6.442) 8.955 1.717 ( -2.515 0.924 4.999) 5.672 1.741 ( -1.114 -12.244 4.163) 12.980 1.831 ( -6.576 -8.373 2.437) 10.922 1.960 ( 5.480 -6.386 -6.102) 10.395 2.032 ( -0.864 -5.486 -1.767) 5.828 2.239 ( 4.888 3.376 -2.422) 6.415 2.290 ( 5.591 0.841 0.838) 5.716 2.344 ( 3.159 -1.234 -3.486) 4.863 2.517 ( -8.391 9.050 -0.883) 12.373 2.627 ( 0.577 3.587 -1.317) 3.865 2.634 ( -0.861 0.251 0.911) 1.279 2.890 ( 14.123 1.630 6.082) 15.463 3.115 ( -3.407 0.842 -2.229) 4.157 3.156 ( 0.912 4.108 -3.456) 5.445 3.196 ( -1.532 3.415 -3.086) 4.851 3.216 ( 0.163 4.553 -4.961) 6.735 3.271 ( 6.072 2.982 -5.297) 8.591 3.317 ( -6.619 1.938 -0.019) 6.897 3.423 ( 0.038 -4.319 -5.119) 6.698 3.496 ( -3.567 -5.186 -3.925) 7.418 3.557 ( -12.173 7.349 1.388) 14.287 3.739 ( 1.612 6.909 -11.151) 13.216 3.781 ( -2.041 4.438 -8.807) 10.070 3.889 ( 2.342 -0.600 -2.719) 3.638 3.934 ( -0.492 -3.493 1.056) 3.682 4.012 ( 4.726 1.818 0.785) 5.124 4.083 ( 0.095 3.889 1.099) 4.043 4.109 ( 3.083 5.293 0.095) 6.127 4.159 ( -3.738 0.408 6.409) 7.431 4.213 ( -1.565 0.942 -2.461) 3.065 4.244 ( -3.509 -0.880 -4.378) 5.679 4.309 ( 4.586 -0.537 1.573) 4.878 4.375 ( 2.049 -0.146 0.747) 2.186 4.398 ( -2.161 4.503 -3.626) 6.172 4.456 ( -3.423 3.307 -5.712) 7.435 5.285 ( 5.638 -4.332 14.347) 16.012 5.336 ( -0.946 -3.771 9.325) 10.103 5.607 ( 4.016 -6.299 11.838) 13.998 5.655 ( -1.685 -6.492 7.450) 10.024 7.054 ( 7.551 1.217 -8.048) 11.103 7.120 ( 10.857 -0.867 -11.652) 15.949 7.225 ( -8.049 3.668 -8.099) 11.993 7.390 ( -15.453 -2.425 -15.884) 22.293 7.487 ( 3.595 14.145 -0.919) 14.624 7.619 ( -10.509 12.491 -8.244) 18.287 8.412 ( 10.814 -4.717 10.566) 15.838 8.577 ( -6.241 -5.533 7.353) 11.119 8.774 ( 6.350 0.454 -2.279) 6.762 8.910 ( -7.640 0.007 -4.080) 8.661 9.259 ( 6.981 -8.168 3.309) 11.243 9.379 ( -5.185 -9.010 0.682) 10.417 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 7.055 -6.455) 9.563 0.964 ( 0.000 -0.219 -5.024) 5.028 1.097 ( 0.000 -0.948 -6.180) 6.252 1.190 ( 0.000 -6.924 -3.476) 7.748 1.214 ( 0.000 -2.559 1.276) 2.860 1.260 ( 0.000 -6.237 0.904) 6.302 1.488 ( 0.000 0.173 -2.627) 2.633 1.518 ( 0.000 -1.706 -2.103) 2.708 1.731 ( 0.000 -1.104 0.167) 1.116 1.733 ( 0.000 -1.101 3.676) 3.837 1.849 ( 0.000 6.374 12.696) 14.206 1.935 ( 0.000 -1.943 8.271) 8.496 2.085 ( 0.000 5.770 -2.932) 6.472 2.105 ( 0.000 15.125 -1.544) 15.204 2.208 ( 0.000 -1.987 2.752) 3.395 2.275 ( 0.000 2.540 -7.983) 8.377 2.395 ( 0.000 4.811 0.150) 4.813 2.414 ( 0.000 0.658 3.421) 3.484 2.581 ( 0.000 4.560 -4.786) 6.610 2.685 ( 0.000 -7.352 3.015) 7.946 2.760 ( 0.000 -6.950 -0.592) 6.975 2.810 ( 0.000 -11.346 0.716) 11.369 3.128 ( 0.000 4.205 -3.952) 5.771 3.215 ( 0.000 -4.870 -1.528) 5.104 3.405 ( 0.000 7.637 -0.330) 7.644 3.428 ( 0.000 4.827 -3.775) 6.128 3.525 ( 0.000 8.277 -1.789) 8.468 3.542 ( 0.000 -2.407 -3.072) 3.902 3.578 ( 0.000 -4.118 -0.860) 4.207 3.645 ( 0.000 1.785 0.468) 1.845 3.729 ( 0.000 -2.416 -6.860) 7.273 3.788 ( 0.000 -5.283 -1.119) 5.400 3.899 ( 0.000 0.617 3.182) 3.241 3.913 ( 0.000 -1.516 5.799) 5.994 3.950 ( 0.000 6.166 1.765) 6.414 4.014 ( 0.000 -1.607 0.685) 1.746 4.117 ( 0.000 2.782 5.434) 6.104 4.135 ( 0.000 1.240 5.027) 5.178 4.306 ( 0.000 0.300 4.710) 4.719 4.308 ( 0.000 0.570 6.924) 6.947 4.388 ( 0.000 1.885 5.983) 6.273 4.409 ( 0.000 -0.917 5.902) 5.973 4.507 ( 0.000 2.923 -2.096) 3.597 4.511 ( 0.000 2.269 -0.584) 2.343 4.990 ( 0.000 5.831 7.081) 9.173 5.146 ( 0.000 -8.910 3.011) 9.405 5.581 ( 0.000 3.760 -10.709) 11.350 5.701 ( 0.000 -7.325 -10.474) 12.781 7.130 ( 0.000 2.240 10.949) 11.176 7.159 ( 0.000 -0.836 11.983) 12.012 7.475 ( 0.000 2.974 13.508) 13.832 7.533 ( 0.000 -2.527 16.150) 16.347 7.692 ( 0.000 15.734 -1.391) 15.796 7.933 ( 0.000 -7.093 -7.770) 10.521 8.284 ( 0.000 2.122 -13.304) 13.473 8.369 ( 0.000 -6.005 -11.410) 12.894 8.722 ( 0.000 -1.171 7.749) 7.837 8.782 ( 0.000 -5.932 8.341) 10.235 9.295 ( 0.000 0.545 -12.678) 12.689 9.320 ( 0.000 -2.344 -10.957) 11.205 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.14 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 2.499 3.919 -6.176) 7.730 0.991 ( 1.635 -4.678 -9.212) 10.460 1.130 ( 4.042 6.373 -3.538) 8.335 1.227 ( 1.352 -1.607 -1.340) 2.491 1.261 ( 3.910 -3.327 2.407) 5.670 1.317 ( 7.131 -9.313 -0.897) 11.764 1.430 ( -6.116 3.305 6.216) 9.325 1.531 ( 0.412 -5.093 2.507) 5.691 1.654 ( -4.070 2.717 -2.601) 5.542 1.716 ( -4.075 -4.173 -1.868) 6.125 1.850 ( -1.704 5.106 4.567) 7.059 1.938 ( -0.592 -2.065 3.593) 4.186 2.045 ( -0.139 3.609 -0.808) 3.701 2.072 ( -6.930 2.208 -1.437) 7.414 2.096 ( -2.299 7.522 1.703) 8.048 2.199 ( 0.182 0.925 -2.223) 2.415 2.393 ( -10.672 -4.089 -4.458) 12.268 2.472 ( -2.899 -2.507 -0.738) 3.903 2.600 ( 6.996 6.003 5.789) 10.885 2.689 ( 9.885 7.776 -2.201) 12.768 2.847 ( 3.884 -4.105 -1.256) 5.789 2.931 ( 8.077 -9.946 2.238) 13.007 3.129 ( -0.197 2.301 -1.079) 2.549 3.198 ( -1.212 -4.426 -1.111) 4.721 3.352 ( -4.535 5.642 -0.918) 7.297 3.397 ( -2.181 5.858 -2.534) 6.745 3.470 ( -2.638 1.830 0.649) 3.276 3.495 ( -4.591 -2.741 -1.523) 5.560 3.594 ( -0.994 0.399 -2.530) 2.748 3.670 ( -1.216 -4.374 -2.203) 5.046 3.745 ( 5.044 4.429 -3.882) 7.754 3.844 ( 4.862 -4.492 -1.581) 6.805 3.921 ( -0.440 3.867 2.820) 4.806 3.933 ( 1.814 3.801 -1.094) 4.351 3.996 ( 0.911 -0.969 0.662) 1.485 3.997 ( 2.249 -1.751 -0.432) 2.883 4.094 ( -1.104 1.357 4.092) 4.451 4.109 ( -1.901 0.750 3.169) 3.771 4.292 ( -0.965 2.421 5.335) 5.938 4.330 ( 1.458 -0.630 5.846) 6.058 4.386 ( -0.806 2.002 3.804) 4.374 4.397 ( -2.110 0.313 5.038) 5.471 4.511 ( 0.582 1.922 -0.375) 2.043 4.522 ( 1.267 0.346 0.095) 1.317 5.021 ( 3.741 7.520 7.246) 11.092 5.199 ( 5.262 -9.271 5.265) 11.890 5.513 ( -6.241 4.110 -8.992) 11.692 5.645 ( -5.134 -8.066 -8.395) 12.724 7.052 ( -5.051 1.064 7.498) 9.103 7.066 ( -6.062 -0.428 8.520) 10.465 7.579 ( 7.905 8.233 10.577) 15.561 7.628 ( -1.537 10.581 -2.692) 11.026 7.729 ( 10.650 -1.322 13.418) 17.182 7.850 ( -8.252 -6.477 -10.609) 14.919 8.234 ( -4.559 5.327 -11.316) 13.312 8.398 ( 1.783 -9.705 -7.710) 12.523 8.720 ( 0.462 1.450 7.041) 7.203 8.812 ( 3.181 -7.322 7.188) 10.743 9.247 ( -4.459 1.868 -10.426) 11.492 9.310 ( -1.396 -4.998 -8.721) 10.148 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.29 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 4.223 -0.894 -3.961) 5.858 1.003 ( -0.234 -5.455 -7.713) 9.450 1.196 ( -5.457 3.627 3.047) 7.227 1.216 ( 2.194 8.307 -2.738) 9.017 1.311 ( -0.931 4.524 4.722) 6.605 1.355 ( 2.981 -4.911 2.634) 6.320 1.462 ( 4.504 -5.900 -1.072) 7.499 1.491 ( -4.033 -11.448 7.582) 14.311 1.595 ( -1.391 1.477 -3.064) 3.675 1.665 ( 2.430 -4.107 -4.796) 6.765 1.800 ( -2.762 4.541 -2.470) 5.860 1.909 ( -0.733 -5.378 1.377) 5.600 1.972 ( -4.599 10.335 0.084) 11.312 2.041 ( -3.290 7.373 -5.846) 9.968 2.138 ( 3.798 -0.228 -1.367) 4.043 2.199 ( -2.275 -0.573 -0.003) 2.346 2.236 ( 0.331 -5.145 -1.978) 5.522 2.406 ( 0.896 -11.939 0.458) 11.981 2.762 ( 3.878 9.042 0.970) 9.886 2.819 ( -2.346 3.801 -6.041) 7.513 2.872 ( 6.788 10.775 5.114) 13.724 3.092 ( 5.959 -8.674 1.882) 10.691 3.128 ( 1.388 2.641 -1.069) 3.169 3.203 ( 2.045 -4.299 -0.172) 4.764 3.265 ( -3.730 3.840 -1.266) 5.501 3.338 ( -4.318 -0.819 -3.456) 5.591 3.418 ( -2.712 1.412 0.325) 3.075 3.444 ( 0.185 3.553 1.096) 3.722 3.522 ( -5.796 -0.064 -4.041) 7.066 3.643 ( -0.197 -8.502 -0.122) 8.505 3.847 ( 2.703 6.409 -2.775) 7.488 3.873 ( -4.231 2.739 -0.604) 5.076 3.914 ( 1.504 4.245 -3.945) 5.987 3.960 ( 2.046 -0.458 -4.183) 4.679 3.993 ( -1.433 2.813 -3.365) 4.614 4.065 ( 3.437 -2.735 -2.359) 4.986 4.090 ( 1.298 -1.925 2.224) 3.215 4.112 ( 2.203 -3.317 -1.448) 4.237 4.269 ( -2.077 2.907 3.995) 5.359 4.304 ( -5.213 -0.387 1.283) 5.383 4.355 ( 0.060 3.957 2.853) 4.878 4.375 ( 0.548 2.817 2.889) 4.072 4.523 ( 0.186 1.093 0.912) 1.435 4.541 ( -0.041 0.208 1.086) 1.106 5.139 ( 7.584 6.914 9.217) 13.794 5.328 ( 7.055 -10.109 8.811) 15.152 5.388 ( -5.456 4.439 -2.752) 7.553 5.541 ( -4.606 -9.527 -2.014) 10.772 6.998 ( -0.056 0.485 -0.091) 0.496 7.003 ( 0.745 -0.041 -1.037) 1.278 7.507 ( -9.282 7.679 -9.945) 15.622 7.623 ( -13.474 -4.666 -14.905) 20.627 7.730 ( 6.252 16.099 7.161) 18.696 7.955 ( 8.303 -1.850 6.471) 10.688 8.137 ( -3.120 5.430 -0.060) 6.262 8.403 ( -1.668 -15.584 0.118) 15.674 8.764 ( 4.167 5.675 2.955) 7.635 8.900 ( 5.439 -8.173 3.688) 10.487 9.141 ( -5.952 3.236 -5.865) 8.961 9.261 ( -3.712 -8.790 -4.356) 10.489 ======================= Grid point 87 (36/48) ======================= q-point: ( 0.43 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.905 0.055 -1.249) 1.543 1.031 ( 1.779 -1.142 -0.265) 2.131 1.087 ( -1.974 0.308 2.699) 3.358 1.166 ( -5.676 -3.437 -1.228) 6.748 1.333 ( 2.512 1.550 1.172) 3.176 1.386 ( -1.479 -0.971 0.659) 1.888 1.442 ( 0.236 -8.203 6.417) 10.418 1.478 ( -1.711 -6.495 3.386) 7.522 1.635 ( 5.970 6.123 -5.025) 9.919 1.746 ( -2.392 7.150 -2.735) 8.021 1.787 ( 4.989 -5.349 -7.834) 10.718 1.870 ( -3.911 2.740 -1.691) 5.066 1.915 ( -1.320 7.621 1.551) 7.888 1.937 ( -3.472 4.762 -1.626) 6.114 2.139 ( 0.007 -10.559 -2.619) 10.879 2.168 ( -2.699 -11.169 -2.960) 11.866 2.410 ( 13.731 5.734 -0.234) 14.882 2.528 ( 10.423 -6.298 -0.181) 12.180 2.671 ( -11.642 5.447 -2.985) 13.195 2.723 ( -7.378 0.851 -1.326) 7.544 3.024 ( 7.339 9.326 3.547) 12.386 3.143 ( -3.430 3.484 -1.077) 5.006 3.165 ( 3.094 -4.261 -3.172) 6.148 3.203 ( -1.472 -0.785 -1.916) 2.541 3.271 ( 3.935 -0.203 -3.519) 5.283 3.292 ( 1.196 -0.840 -1.160) 1.866 3.358 ( -3.627 1.108 -2.454) 4.517 3.390 ( -7.018 -1.564 -6.146) 9.459 3.514 ( 7.625 8.935 0.950) 11.785 3.686 ( -0.938 -0.787 0.872) 1.503 3.730 ( -4.054 -0.754 0.570) 4.163 3.824 ( -5.218 -2.963 -3.089) 6.749 3.926 ( 2.051 5.378 -4.494) 7.302 3.971 ( -1.285 7.374 -9.155) 11.826 4.037 ( 4.090 -2.850 -6.537) 8.221 4.094 ( 1.393 1.910 2.407) 3.374 4.117 ( -1.287 -5.424 -5.598) 7.900 4.175 ( 0.481 -0.453 -0.397) 0.771 4.177 ( -1.695 -0.837 2.819) 3.394 4.237 ( -2.274 -2.212 2.234) 3.880 4.388 ( 3.236 6.718 1.619) 7.631 4.415 ( 2.300 4.630 0.868) 5.242 4.497 ( -2.244 1.892 -0.555) 2.987 4.513 ( -2.476 0.978 -0.869) 2.800 5.266 ( 4.581 4.464 10.363) 12.178 5.320 ( -2.029 4.003 6.057) 7.538 5.436 ( 3.659 -10.438 9.930) 14.865 5.481 ( -1.902 -10.306 5.881) 12.017 7.077 ( 8.189 1.164 -8.988) 12.215 7.100 ( 9.256 -1.140 -10.128) 13.768 7.288 ( -12.358 2.787 -12.918) 18.093 7.340 ( -14.544 -2.611 -15.195) 21.195 7.844 ( 5.448 20.311 4.310) 21.466 7.946 ( -4.999 19.590 0.251) 20.220 8.217 ( 7.274 -15.139 9.089) 19.098 8.337 ( -4.940 -17.598 5.410) 19.062 8.865 ( 5.815 7.748 -0.732) 9.715 8.964 ( -2.356 4.594 -2.363) 5.678 9.074 ( 2.405 -8.329 0.670) 8.695 9.170 ( -5.428 -11.016 -0.976) 12.320 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 0.000 0.000 3.847) 3.847 1.062 ( 0.000 0.000 13.674) 13.674 1.110 ( 0.000 0.000 -5.054) 5.054 1.209 ( 0.000 0.000 0.397) 0.397 1.275 ( 0.000 0.000 -6.805) 6.805 1.344 ( 0.000 0.000 -10.395) 10.395 1.447 ( 0.000 0.000 -0.613) 0.613 1.463 ( 0.000 0.000 -4.002) 4.002 1.721 ( 0.000 0.000 1.875) 1.875 1.785 ( 0.000 0.000 -4.404) 4.404 1.926 ( 0.000 0.000 0.398) 0.398 1.934 ( 0.000 0.000 3.698) 3.698 1.955 ( 0.000 0.000 6.923) 6.923 2.019 ( 0.000 0.000 -0.111) 0.111 2.045 ( 0.000 0.000 13.638) 13.638 2.107 ( 0.000 0.000 1.790) 1.790 2.114 ( 0.000 0.000 -4.159) 4.159 2.400 ( 0.000 0.000 -17.606) 17.606 2.554 ( 0.000 0.000 19.363) 19.363 2.896 ( 0.000 0.000 -7.085) 7.085 3.016 ( 0.000 0.000 3.517) 3.517 3.088 ( 0.000 0.000 1.594) 1.594 3.125 ( 0.000 0.000 1.556) 1.556 3.125 ( 0.000 0.000 1.521) 1.521 3.128 ( 0.000 0.000 -6.283) 6.283 3.206 ( 0.000 0.000 -13.832) 13.832 3.356 ( 0.000 0.000 6.223) 6.223 3.450 ( 0.000 0.000 4.637) 4.637 3.501 ( 0.000 0.000 -8.052) 8.052 3.553 ( 0.000 0.000 -5.043) 5.043 3.870 ( 0.000 0.000 5.992) 5.992 3.890 ( 0.000 0.000 3.844) 3.844 3.941 ( 0.000 0.000 -1.029) 1.029 3.954 ( 0.000 0.000 -2.067) 2.067 4.052 ( 0.000 0.000 2.303) 2.303 4.081 ( 0.000 0.000 -0.439) 0.439 4.095 ( 0.000 0.000 4.006) 4.006 4.120 ( 0.000 0.000 2.681) 2.681 4.243 ( 0.000 0.000 3.621) 3.621 4.316 ( 0.000 0.000 -0.357) 0.357 4.319 ( 0.000 0.000 1.205) 1.205 4.324 ( 0.000 0.000 -3.009) 3.009 4.509 ( 0.000 0.000 3.842) 3.842 4.533 ( 0.000 0.000 1.457) 1.457 5.099 ( 0.000 0.000 10.440) 10.440 5.335 ( 0.000 0.000 -12.767) 12.767 5.397 ( 0.000 0.000 7.959) 7.959 5.618 ( 0.000 0.000 -12.853) 12.853 7.160 ( 0.000 0.000 5.021) 5.021 7.226 ( 0.000 0.000 -2.084) 2.084 7.474 ( 0.000 0.000 16.797) 16.797 7.558 ( 0.000 0.000 11.666) 11.666 7.795 ( 0.000 0.000 -7.532) 7.532 7.803 ( 0.000 0.000 -15.275) 15.275 8.185 ( 0.000 0.000 8.081) 8.081 8.386 ( 0.000 0.000 -8.758) 8.758 8.847 ( 0.000 0.000 6.081) 6.081 9.009 ( 0.000 0.000 -7.860) 7.860 9.196 ( 0.000 0.000 6.677) 6.677 9.359 ( 0.000 0.000 -7.816) 7.816 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.875 0.000 6.757) 6.814 1.062 ( -0.010 0.000 11.045) 11.045 1.134 ( 1.630 0.000 -5.386) 5.628 1.219 ( 2.150 0.000 -1.818) 2.816 1.252 ( -2.659 0.000 -7.776) 8.218 1.330 ( -1.920 0.000 -10.755) 10.926 1.490 ( 3.929 0.000 0.942) 4.040 1.523 ( 6.075 0.000 -1.392) 6.233 1.735 ( -5.021 0.000 2.597) 5.653 1.758 ( 0.214 0.000 -0.344) 0.406 1.838 ( -2.082 0.000 4.718) 5.157 1.927 ( 2.024 0.000 4.881) 5.284 1.963 ( -2.525 0.000 -3.151) 4.037 2.008 ( 5.465 0.000 -1.143) 5.583 2.072 ( 2.718 0.000 12.462) 12.754 2.144 ( 0.603 0.000 -0.823) 1.021 2.191 ( 3.574 0.000 -4.953) 6.108 2.400 ( -0.230 0.000 -16.386) 16.387 2.593 ( 2.273 0.000 19.088) 19.223 2.764 ( -6.915 0.000 0.331) 6.923 2.929 ( -5.788 0.000 2.140) 6.170 3.095 ( -2.512 0.000 3.112) 4.000 3.108 ( -1.741 0.000 1.807) 2.509 3.150 ( 4.515 0.000 -8.133) 9.302 3.228 ( 5.433 0.000 -3.474) 6.449 3.271 ( 2.868 0.000 -7.748) 8.262 3.310 ( -4.741 0.000 4.404) 6.470 3.433 ( -0.309 0.000 3.043) 3.058 3.456 ( -4.174 0.000 -8.897) 9.828 3.529 ( -2.252 0.000 -5.501) 5.944 3.883 ( -0.770 0.000 5.452) 5.506 3.899 ( 1.239 0.000 4.655) 4.817 3.922 ( -3.926 0.000 3.340) 5.154 3.958 ( 0.961 0.000 -0.829) 1.269 3.971 ( -8.592 0.000 -1.739) 8.766 4.020 ( -2.174 0.000 -3.682) 4.276 4.073 ( -1.011 0.000 4.447) 4.560 4.129 ( 0.744 0.000 0.103) 0.751 4.217 ( -1.620 0.000 4.751) 5.019 4.313 ( -0.644 0.000 1.574) 1.701 4.324 ( -1.071 0.000 -5.180) 5.290 4.330 ( 0.996 0.000 -0.352) 1.057 4.521 ( -0.381 0.000 2.838) 2.863 4.541 ( -1.744 0.000 0.913) 1.968 5.140 ( 6.602 0.000 9.797) 11.814 5.328 ( 0.832 0.000 -9.346) 9.383 5.490 ( 8.834 0.000 6.750) 11.118 5.650 ( 3.406 0.000 -8.926) 9.554 7.129 ( -3.498 0.000 6.514) 7.394 7.217 ( -1.070 0.000 -2.640) 2.848 7.339 ( -11.850 0.000 16.452) 20.276 7.450 ( -7.720 0.000 9.094) 11.929 7.692 ( -10.487 0.000 -13.567) 17.147 7.693 ( -11.075 0.000 -18.264) 21.360 8.269 ( 8.615 0.000 13.108) 15.686 8.486 ( 7.422 0.000 -8.116) 10.998 8.828 ( -1.315 0.000 7.088) 7.209 9.004 ( -2.014 0.000 -10.205) 10.402 9.233 ( 4.222 0.000 9.365) 10.272 9.408 ( 3.906 0.000 -7.834) 8.754 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -2.135 0.000 5.001) 5.438 1.058 ( -0.406 0.000 5.280) 5.296 1.135 ( -2.406 0.000 -5.592) 6.087 1.176 ( -4.696 0.000 -6.616) 8.114 1.244 ( -1.497 0.000 -3.305) 3.628 1.309 ( 0.277 0.000 -4.352) 4.361 1.594 ( 6.085 0.000 4.918) 7.824 1.627 ( -2.040 0.000 4.825) 5.239 1.649 ( 6.047 0.000 1.054) 6.138 1.748 ( 0.840 0.000 -5.886) 5.945 1.872 ( 1.415 0.000 4.443) 4.663 2.001 ( 5.011 0.000 7.361) 8.905 2.013 ( 4.794 0.000 -5.896) 7.599 2.121 ( 5.335 0.000 -2.643) 5.954 2.126 ( -1.074 0.000 2.345) 2.579 2.144 ( 4.497 0.000 8.032) 9.205 2.220 ( 1.591 0.000 -5.156) 5.395 2.378 ( -2.435 0.000 -12.791) 13.021 2.563 ( -2.467 0.000 9.603) 9.914 2.692 ( -3.657 0.000 -3.504) 5.065 2.937 ( 6.091 0.000 14.382) 15.619 3.053 ( -1.773 0.000 2.302) 2.906 3.064 ( -1.800 0.000 3.340) 3.794 3.164 ( -5.389 0.000 -2.366) 5.885 3.188 ( -6.843 0.000 1.941) 7.113 3.192 ( -4.794 0.000 -0.144) 4.796 3.328 ( 2.696 0.000 -13.189) 13.462 3.368 ( -4.143 0.000 -12.457) 13.128 3.475 ( 1.627 0.000 -1.804) 2.430 3.504 ( 0.768 0.000 -4.165) 4.235 3.700 ( -12.907 0.000 1.570) 13.002 3.747 ( -11.956 0.000 -2.608) 12.237 3.915 ( -0.589 0.000 3.978) 4.021 3.961 ( 3.079 0.000 2.551) 3.998 3.962 ( 0.242 0.000 0.675) 0.717 4.021 ( 1.556 0.000 -2.526) 2.967 4.059 ( -1.673 0.000 3.147) 3.564 4.151 ( 1.399 0.000 -3.359) 3.638 4.188 ( -1.431 0.000 3.260) 3.560 4.278 ( -3.340 0.000 -5.212) 6.190 4.287 ( -1.411 0.000 1.880) 2.350 4.340 ( -2.099 0.000 -4.005) 4.522 4.435 ( -4.249 0.000 4.649) 6.299 4.487 ( -2.870 0.000 -0.179) 2.875 5.369 ( 14.662 0.000 6.687) 16.115 5.421 ( 8.459 0.000 0.371) 8.467 5.696 ( 11.121 0.000 4.919) 12.161 5.747 ( 6.273 0.000 -0.925) 6.341 7.022 ( -6.569 0.000 6.924) 9.544 7.099 ( -11.161 0.000 11.096) 15.738 7.169 ( -4.700 0.000 -5.729) 7.410 7.343 ( -2.960 0.000 3.036) 4.240 7.412 ( -16.578 0.000 -19.206) 25.371 7.467 ( -10.401 0.000 -10.568) 14.828 8.453 ( 9.085 0.000 10.565) 13.934 8.608 ( 4.457 0.000 -4.889) 6.616 8.806 ( -0.825 0.000 5.099) 5.165 8.932 ( -4.592 0.000 -7.455) 8.755 9.333 ( 5.251 0.000 7.540) 9.188 9.468 ( 1.761 0.000 -5.742) 6.006 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 1.730 0.000 -2.301) 2.879 1.055 ( 0.530 0.000 -0.072) 0.535 1.057 ( -4.645 0.000 -7.814) 9.090 1.093 ( -3.404 0.000 -3.803) 5.104 1.223 ( 0.144 0.000 3.281) 3.284 1.262 ( -3.603 0.000 1.516) 3.909 1.694 ( 6.810 0.000 3.685) 7.743 1.698 ( 4.110 0.000 6.667) 7.832 1.729 ( 1.481 0.000 4.604) 4.836 1.804 ( -0.047 0.000 -4.399) 4.399 1.846 ( 0.814 0.000 0.410) 0.911 1.964 ( -6.911 0.000 -8.396) 10.875 2.097 ( 4.844 0.000 8.362) 9.664 2.171 ( -1.182 0.000 2.835) 3.071 2.226 ( 7.583 0.000 6.886) 10.243 2.238 ( 4.631 0.000 -1.633) 4.910 2.289 ( 2.568 0.000 1.215) 2.841 2.311 ( -3.549 0.000 -9.218) 9.877 2.555 ( 1.885 0.000 2.633) 3.238 2.620 ( -3.605 0.000 -3.139) 4.780 2.970 ( -1.993 0.000 0.746) 2.128 3.010 ( -0.984 0.000 0.189) 1.002 3.035 ( -7.849 0.000 -6.280) 10.052 3.040 ( -3.405 0.000 -2.759) 4.383 3.148 ( 5.540 0.000 1.560) 5.756 3.194 ( 8.097 0.000 6.990) 10.697 3.291 ( -5.809 0.000 -11.864) 13.210 3.341 ( -4.049 0.000 -4.974) 6.414 3.476 ( 0.775 0.000 -0.142) 0.788 3.491 ( -4.997 0.000 0.347) 5.009 3.508 ( -1.202 0.000 -2.787) 3.035 3.544 ( -8.010 0.000 -5.074) 9.482 3.902 ( 0.258 0.000 1.532) 1.554 3.938 ( -3.012 0.000 -2.053) 3.645 4.022 ( 2.808 0.000 2.105) 3.510 4.050 ( 0.452 0.000 -0.186) 0.489 4.053 ( 2.661 0.000 -0.114) 2.664 4.131 ( -4.076 0.000 -7.098) 8.185 4.170 ( 0.226 0.000 0.135) 0.263 4.210 ( -3.322 0.000 -3.330) 4.704 4.273 ( -0.437 0.000 0.645) 0.779 4.279 ( -0.686 0.000 1.251) 1.427 4.432 ( 1.201 0.000 2.631) 2.892 4.451 ( -0.979 0.000 0.997) 1.397 5.589 ( 6.805 0.000 7.389) 10.045 5.601 ( 6.579 0.000 7.107) 9.685 5.861 ( 4.418 0.000 5.028) 6.693 5.865 ( 4.726 0.000 5.324) 7.119 6.940 ( -0.286 0.000 -0.675) 0.733 6.972 ( -0.338 0.000 -1.181) 1.228 7.028 ( -8.119 0.000 -8.278) 11.595 7.107 ( -13.199 0.000 -13.799) 19.095 7.318 ( 0.005 0.000 0.170) 0.170 7.343 ( -2.935 0.000 -2.726) 4.006 8.594 ( 5.186 0.000 5.166) 7.320 8.648 ( -0.343 0.000 -0.244) 0.421 8.805 ( 0.992 0.000 1.067) 1.457 8.849 ( -3.520 0.000 -3.315) 4.835 9.420 ( 3.645 0.000 3.317) 4.929 9.471 ( -1.408 0.000 -1.561) 2.102 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 -10.607 0.461) 10.617 0.881 ( 0.000 -10.793 -8.401) 13.677 1.116 ( 0.000 -3.671 4.188) 5.570 1.229 ( 0.000 -7.150 -6.862) 9.911 1.331 ( 0.000 0.476 3.184) 3.219 1.383 ( 0.000 -1.489 -1.230) 1.932 1.443 ( 0.000 -1.249 -1.245) 1.764 1.458 ( 0.000 0.825 -1.648) 1.843 1.766 ( 0.000 9.179 -1.000) 9.234 1.772 ( 0.000 2.836 -0.939) 2.987 1.893 ( 0.000 -1.709 3.405) 3.810 1.951 ( 0.000 0.905 6.117) 6.184 1.991 ( 0.000 4.347 -4.195) 6.041 2.033 ( 0.000 0.216 -0.059) 0.224 2.115 ( 0.000 5.790 13.904) 15.061 2.202 ( 0.000 8.568 -1.155) 8.645 2.228 ( 0.000 10.168 -3.010) 10.604 2.375 ( 0.000 -0.948 -2.077) 2.283 2.618 ( 0.000 4.905 8.614) 9.913 2.835 ( 0.000 -6.371 -4.881) 8.025 2.870 ( 0.000 -11.403 4.018) 12.090 3.040 ( 0.000 -7.414 -0.045) 7.414 3.045 ( 0.000 -3.576 -0.216) 3.582 3.099 ( 0.000 -4.086 -14.710) 15.267 3.266 ( 0.000 10.419 1.426) 10.517 3.299 ( 0.000 10.072 -2.181) 10.306 3.416 ( 0.000 4.071 2.379) 4.715 3.462 ( 0.000 1.265 4.040) 4.234 3.520 ( 0.000 1.362 -6.440) 6.582 3.559 ( 0.000 0.508 -4.905) 4.932 3.825 ( 0.000 -5.240 3.632) 6.376 3.872 ( 0.000 -3.377 -0.998) 3.521 3.920 ( 0.000 2.325 5.019) 5.532 3.971 ( 0.000 -4.923 0.594) 4.959 4.040 ( 0.000 -0.733 2.241) 2.358 4.053 ( 0.000 2.132 0.418) 2.173 4.140 ( 0.000 2.829 3.181) 4.257 4.155 ( 0.000 2.811 1.714) 3.292 4.333 ( 0.000 2.250 1.187) 2.544 4.336 ( 0.000 7.622 1.237) 7.722 4.352 ( 0.000 3.693 0.712) 3.761 4.393 ( 0.000 5.186 -3.088) 6.036 4.494 ( 0.000 -1.381 3.604) 3.859 4.515 ( 0.000 -1.625 1.451) 2.178 5.098 ( 0.000 0.548 10.008) 10.023 5.324 ( 0.000 -0.405 -12.224) 12.230 5.368 ( 0.000 -3.080 8.488) 9.030 5.584 ( 0.000 -3.483 -12.234) 12.721 7.242 ( 0.000 7.342 7.064) 10.188 7.335 ( 0.000 10.376 -2.676) 10.715 7.467 ( 0.000 -0.687 16.088) 16.102 7.587 ( 0.000 3.396 10.739) 11.263 7.783 ( 0.000 -1.941 -14.522) 14.652 7.803 ( 0.000 0.983 -5.481) 5.569 8.135 ( 0.000 -4.660 5.291) 7.050 8.313 ( 0.000 -6.630 -8.702) 10.940 8.869 ( 0.000 1.198 6.226) 6.340 9.029 ( 0.000 1.751 -6.499) 6.731 9.110 ( 0.000 -7.985 4.791) 9.312 9.265 ( 0.000 -8.150 -7.652) 11.179 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 4.790 -9.000 0.037) 10.195 0.918 ( 3.495 -9.979 -7.206) 12.795 1.095 ( -1.351 -4.020 3.783) 5.683 1.215 ( -1.520 -6.256 -7.443) 9.841 1.357 ( 0.589 6.842 4.201) 8.051 1.432 ( 2.738 5.467 -1.957) 6.420 1.475 ( 4.437 -3.872 1.486) 6.074 1.523 ( 5.375 -1.199 -3.003) 6.272 1.685 ( -5.071 -1.423 2.465) 5.815 1.730 ( -3.887 2.159 -2.792) 5.251 1.823 ( -5.077 0.656 4.139) 6.584 1.899 ( -4.928 -1.015 -0.928) 5.116 1.988 ( 0.033 1.071 1.214) 1.619 2.014 ( 1.062 0.180 -1.774) 2.076 2.120 ( 1.302 4.047 12.649) 13.344 2.206 ( -0.242 4.518 2.487) 5.163 2.301 ( 2.294 7.922 -7.678) 11.268 2.440 ( 4.675 5.415 -9.817) 12.147 2.622 ( -1.968 0.648 14.185) 14.336 2.724 ( -3.155 -2.602 -1.911) 4.514 2.796 ( -3.244 -9.432 5.790) 11.533 3.080 ( 2.001 -3.659 -10.454) 11.255 3.142 ( 4.898 -3.564 -1.612) 6.268 3.155 ( 2.658 -1.816 -0.830) 3.324 3.243 ( -1.626 9.485 3.833) 10.359 3.314 ( 0.546 6.485 -1.927) 6.787 3.382 ( -3.093 3.992 1.233) 5.198 3.456 ( -0.406 1.934 1.108) 2.265 3.495 ( -1.683 2.909 -7.613) 8.322 3.533 ( -2.529 0.672 -5.430) 6.028 3.831 ( 1.061 -4.482 4.665) 6.555 3.893 ( 0.433 -2.720 -0.839) 2.879 3.904 ( -2.434 0.017 3.103) 3.944 3.931 ( -5.134 -1.954 1.660) 5.739 4.008 ( -1.018 2.867 0.322) 3.059 4.031 ( -1.992 0.074 -0.456) 2.045 4.133 ( -1.365 2.742 2.379) 3.878 4.143 ( 0.983 0.820 2.101) 2.461 4.260 ( -3.862 4.803 1.478) 6.338 4.314 ( -3.284 3.107 -2.220) 5.036 4.361 ( 0.119 4.889 1.408) 5.089 4.402 ( 0.193 3.592 -1.611) 3.941 4.516 ( 0.617 -0.252 2.658) 2.740 4.535 ( -0.543 -0.342 0.939) 1.137 5.124 ( 4.820 -0.616 9.277) 10.473 5.307 ( -0.249 -1.175 -9.246) 9.324 5.450 ( 7.853 -4.187 6.968) 11.303 5.606 ( 2.485 -4.480 -8.550) 9.968 7.186 ( -5.841 4.384 8.703) 11.361 7.310 ( -4.596 6.426 1.486) 8.039 7.329 ( -9.729 1.163 9.708) 13.793 7.530 ( -3.778 8.606 7.812) 12.222 7.646 ( -12.099 -2.635 -15.926) 20.173 7.752 ( -6.649 4.562 -13.016) 15.311 8.226 ( 9.135 -4.343 11.599) 15.390 8.424 ( 8.566 -6.124 -7.579) 12.974 8.840 ( -2.418 0.828 6.799) 7.264 9.011 ( -3.238 0.483 -10.270) 10.779 9.146 ( 4.376 -7.839 9.050) 12.747 9.312 ( 3.684 -8.564 -7.520) 11.978 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 5.231 -2.531 -1.520) 6.007 0.991 ( 3.327 -6.289 -4.133) 8.228 1.079 ( -0.343 -4.343 3.103) 5.349 1.184 ( -1.086 -5.627 -6.039) 8.325 1.299 ( -5.759 8.923 4.463) 11.519 1.405 ( -4.415 12.195 -5.859) 14.231 1.553 ( 0.075 -3.309 4.463) 5.556 1.622 ( 4.250 -1.937 0.346) 4.683 1.661 ( 0.389 -2.717 1.955) 3.370 1.694 ( 2.404 -6.833 -2.445) 7.645 1.794 ( 2.188 -1.877 1.132) 3.097 1.820 ( -1.129 -7.841 -0.887) 7.971 1.997 ( -0.171 -3.115 3.990) 5.064 2.064 ( 4.478 -2.760 -1.043) 5.362 2.127 ( -0.816 0.976 3.560) 3.781 2.222 ( 2.098 2.687 2.753) 4.382 2.288 ( -1.353 1.389 -0.766) 2.085 2.483 ( -1.161 7.513 -12.074) 14.268 2.598 ( 1.960 3.025 3.800) 5.238 2.656 ( -2.338 -3.718 -1.793) 4.744 2.890 ( 7.099 0.278 12.361) 14.257 3.084 ( -1.492 -2.509 -3.659) 4.680 3.150 ( -1.941 5.172 -0.354) 5.535 3.158 ( -3.106 -0.083 -0.453) 3.140 3.204 ( -1.629 7.226 3.000) 7.991 3.277 ( -4.023 4.701 3.904) 7.316 3.329 ( -3.026 2.097 -5.768) 6.843 3.435 ( -3.742 -1.543 -2.386) 4.698 3.477 ( -2.565 -1.574 -3.954) 4.969 3.492 ( 2.178 8.108 -11.171) 13.974 3.757 ( -7.679 4.253 -0.355) 8.785 3.778 ( -9.196 2.138 -1.635) 9.582 3.880 ( 1.180 -0.636 2.120) 2.509 3.911 ( 0.489 -1.953 0.274) 2.032 3.976 ( -0.463 -3.863 3.136) 4.997 4.058 ( 1.589 -1.050 -2.281) 2.972 4.126 ( 0.419 6.707 3.811) 7.726 4.170 ( 0.166 0.519 0.200) 0.580 4.208 ( 0.086 -0.666 -1.382) 1.536 4.230 ( -4.097 3.538 -3.955) 6.704 4.352 ( -1.119 5.782 2.327) 6.333 4.399 ( -0.265 1.728 -0.053) 1.749 4.449 ( -6.167 3.608 0.916) 7.204 4.486 ( -3.711 0.815 -0.309) 3.812 5.310 ( 12.390 -4.539 6.438) 14.682 5.369 ( 6.607 -3.932 -0.494) 7.705 5.635 ( 10.043 -6.246 4.763) 12.750 5.684 ( 5.338 -6.335 -0.956) 8.339 7.045 ( -7.204 1.464 6.898) 10.080 7.095 ( -10.416 -0.392 10.185) 14.574 7.217 ( -7.912 3.597 -8.412) 12.095 7.369 ( -15.031 -2.267 -16.060) 22.113 7.489 ( -0.904 14.277 3.410) 14.706 7.605 ( -6.566 12.763 -9.295) 17.099 8.423 ( 9.901 -4.045 10.510) 14.996 8.582 ( 7.240 -4.722 -5.574) 10.285 8.783 ( -3.502 -0.427 6.051) 7.005 8.921 ( -5.486 -0.433 -7.677) 9.445 9.242 ( 4.814 -8.462 6.831) 11.893 9.368 ( 1.564 -9.349 -5.491) 10.954 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.736 3.065 -2.961) 4.602 1.037 ( 1.374 -0.125 -3.433) 3.700 1.085 ( 1.494 -3.928 1.853) 4.593 1.144 ( -3.905 -3.387 -1.507) 5.384 1.236 ( 0.978 8.047 2.079) 8.369 1.304 ( -5.265 10.460 -4.401) 12.510 1.548 ( 1.773 -8.277 2.428) 8.806 1.609 ( -3.545 -9.144 -0.751) 9.836 1.720 ( 4.423 -7.156 0.351) 8.420 1.764 ( 1.998 -5.833 -1.632) 6.378 1.820 ( -0.292 -4.416 2.512) 5.089 1.832 ( 0.350 0.581 3.493) 3.559 2.007 ( 2.569 -5.604 8.063) 10.150 2.082 ( -3.895 -4.800 6.275) 8.809 2.182 ( 5.742 -3.800 -5.143) 8.594 2.241 ( -0.759 -3.272 -6.935) 7.705 2.332 ( 5.775 4.514 3.805) 8.258 2.437 ( -3.219 6.545 -5.948) 9.412 2.635 ( 0.810 1.440 1.172) 2.025 2.647 ( 0.463 4.032 0.061) 4.059 2.955 ( 0.473 0.438 1.304) 1.455 3.017 ( -4.977 0.022 -5.381) 7.330 3.118 ( 1.396 1.010 -0.632) 1.835 3.131 ( 0.070 6.104 -1.213) 6.224 3.172 ( -2.615 6.200 -0.284) 6.735 3.226 ( -0.902 1.877 -2.058) 2.928 3.269 ( -2.849 -0.349 -4.085) 4.993 3.300 ( -5.998 -1.651 -2.487) 6.699 3.467 ( 3.069 1.981 2.009) 4.169 3.561 ( 2.706 7.721 -5.470) 9.842 3.600 ( -6.465 7.902 0.885) 10.248 3.655 ( -4.596 6.555 -4.131) 9.009 3.886 ( 0.922 -1.304 1.918) 2.496 3.926 ( -1.946 -1.163 -1.206) 2.568 3.963 ( 1.639 -4.110 -1.638) 4.718 4.031 ( -4.229 -2.503 -6.226) 7.932 4.133 ( 2.092 4.102 2.119) 5.069 4.170 ( -1.074 3.626 -1.483) 4.063 4.210 ( 3.667 2.691 3.351) 5.650 4.270 ( 1.865 5.979 -2.546) 6.761 4.308 ( -2.392 4.452 2.664) 5.713 4.350 ( -3.509 6.841 -1.869) 7.912 4.397 ( 0.251 -2.019 1.410) 2.476 4.421 ( -2.363 -2.292 0.239) 3.300 5.504 ( 5.562 -6.811 6.037) 10.666 5.508 ( 5.698 -7.298 6.116) 11.097 5.784 ( 3.869 -7.686 4.523) 9.721 5.786 ( 4.269 -7.795 4.872) 10.135 6.964 ( -0.763 1.356 -0.176) 1.565 6.974 ( 0.034 0.222 -1.479) 1.496 7.042 ( -8.284 1.005 -8.234) 11.723 7.099 ( -11.563 -0.739 -11.915) 16.620 7.491 ( 0.857 16.953 0.866) 16.996 7.521 ( -2.505 17.186 -2.508) 17.548 8.589 ( 7.157 -3.533 7.234) 10.772 8.702 ( -2.068 -9.446 3.475) 10.275 8.705 ( 2.901 4.611 -2.437) 5.968 8.812 ( -5.588 -1.013 -5.390) 7.830 9.322 ( 3.329 -9.411 2.893) 10.393 9.369 ( -1.377 -9.716 -1.652) 9.951 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 -1.605 -7.409) 7.581 0.719 ( 0.000 -4.926 -11.035) 12.085 1.091 ( 0.000 1.706 0.921) 1.938 1.118 ( 0.000 -1.858 -2.652) 3.238 1.211 ( 0.000 -7.842 -1.016) 7.908 1.215 ( 0.000 -8.911 -2.367) 9.220 1.470 ( 0.000 1.313 0.213) 1.330 1.478 ( 0.000 0.535 -0.775) 0.942 1.828 ( 0.000 1.618 5.935) 6.152 1.851 ( 0.000 -1.022 4.127) 4.251 1.979 ( 0.000 1.248 0.240) 1.271 1.982 ( 0.000 2.803 0.482) 2.844 2.081 ( 0.000 7.344 -0.306) 7.351 2.104 ( 0.000 5.057 -0.227) 5.062 2.252 ( 0.000 7.611 6.489) 10.002 2.306 ( 0.000 -0.071 -0.017) 0.073 2.382 ( 0.000 7.842 1.630) 8.010 2.470 ( 0.000 4.769 -0.185) 4.772 2.630 ( 0.000 -7.886 8.414) 11.532 2.669 ( 0.000 -8.456 -2.282) 8.759 2.724 ( 0.000 4.528 1.790) 4.868 2.874 ( 0.000 -9.191 4.389) 10.185 2.985 ( 0.000 -1.290 -7.467) 7.578 3.015 ( 0.000 -3.725 -16.373) 16.791 3.453 ( 0.000 5.604 4.807) 7.383 3.461 ( 0.000 3.147 4.366) 5.382 3.507 ( 0.000 4.148 -0.158) 4.151 3.509 ( 0.000 5.024 -0.557) 5.055 3.542 ( 0.000 1.909 -2.855) 3.435 3.581 ( 0.000 3.906 -6.696) 7.751 3.687 ( 0.000 -7.958 2.839) 8.449 3.749 ( 0.000 -8.806 -2.782) 9.235 3.942 ( 0.000 1.625 1.252) 2.052 3.960 ( 0.000 1.667 -0.457) 1.728 4.013 ( 0.000 -1.782 3.242) 3.699 4.035 ( 0.000 -2.644 0.722) 2.741 4.203 ( 0.000 2.464 2.704) 3.658 4.211 ( 0.000 1.824 2.034) 2.732 4.401 ( 0.000 3.324 3.983) 5.188 4.412 ( 0.000 2.434 2.973) 3.843 4.463 ( 0.000 1.720 -0.101) 1.723 4.469 ( 0.000 1.846 -2.322) 2.966 4.472 ( 0.000 0.695 0.754) 1.025 4.482 ( 0.000 -1.306 1.285) 1.832 5.153 ( 0.000 5.387 9.324) 10.768 5.276 ( 0.000 -6.083 8.784) 10.684 5.361 ( 0.000 4.672 -10.754) 11.725 5.483 ( 0.000 -6.581 -11.018) 12.834 7.376 ( 0.000 4.967 12.543) 13.490 7.437 ( 0.000 -1.826 15.274) 15.383 7.572 ( 0.000 10.700 -6.431) 12.484 7.686 ( 0.000 2.029 3.052) 3.664 7.751 ( 0.000 2.401 -5.888) 6.359 7.831 ( 0.000 0.483 4.846) 4.870 8.042 ( 0.000 -2.148 -5.979) 6.353 8.150 ( 0.000 -9.570 -9.990) 13.835 8.870 ( 0.000 -0.110 7.351) 7.352 8.938 ( 0.000 -7.463 6.165) 9.680 9.070 ( 0.000 2.101 -8.433) 8.691 9.126 ( 0.000 -4.607 -8.459) 9.632 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 4.505 -2.922 -6.198) 8.200 0.758 ( 4.026 -5.600 -9.243) 11.532 1.098 ( 1.126 5.076 0.267) 5.206 1.156 ( 1.694 1.840 -4.959) 5.553 1.270 ( 6.088 -10.799 0.268) 12.400 1.293 ( 7.213 -10.190 -1.250) 12.547 1.500 ( 2.377 2.472 1.415) 3.709 1.523 ( 3.874 0.017 -1.272) 4.078 1.742 ( -10.015 3.906 7.960) 13.376 1.802 ( -8.363 -2.269 6.333) 10.733 1.875 ( -4.631 6.145 -2.560) 8.110 1.920 ( -2.321 0.746 -4.063) 4.738 2.049 ( -2.799 4.881 -0.065) 5.627 2.053 ( -4.282 4.910 -0.289) 6.521 2.191 ( -4.602 1.925 5.387) 7.342 2.233 ( -2.921 -1.383 3.587) 4.828 2.374 ( -5.879 1.042 3.930) 7.148 2.515 ( -3.252 -10.110 5.277) 11.859 2.593 ( 3.032 4.624 -10.549) 11.910 2.624 ( 1.320 -0.228 -4.793) 4.976 2.832 ( 8.930 8.443 7.468) 14.380 3.003 ( 7.315 -7.175 2.364) 10.515 3.047 ( 4.982 -1.152 -8.389) 9.824 3.091 ( 5.568 -4.171 -5.597) 8.930 3.395 ( -4.860 3.682 4.359) 7.495 3.433 ( -3.642 1.498 4.400) 5.905 3.472 ( -2.422 5.041 0.199) 5.596 3.492 ( -1.121 3.341 1.140) 3.704 3.532 ( -2.523 1.931 -3.392) 4.648 3.611 ( 3.598 8.020 -8.014) 11.895 3.698 ( 0.880 -8.771 3.995) 9.678 3.785 ( 3.152 -7.775 -3.926) 9.263 3.923 ( -1.159 2.451 0.370) 2.737 3.941 ( -2.239 1.796 -0.836) 2.990 4.006 ( -1.343 -2.356 0.765) 2.818 4.012 ( -2.514 -2.141 0.501) 3.340 4.162 ( -3.771 1.300 2.173) 4.543 4.167 ( -3.516 0.928 1.803) 4.059 4.378 ( -2.065 5.256 2.861) 6.331 4.409 ( -1.050 4.961 1.407) 5.262 4.421 ( -2.259 0.182 0.826) 2.412 4.450 ( -0.813 1.211 0.202) 1.473 4.516 ( 2.489 -0.145 1.328) 2.825 4.531 ( 2.465 -0.842 0.259) 2.618 5.172 ( 2.952 6.200 7.826) 10.411 5.320 ( 2.638 -4.273 1.039) 5.128 5.345 ( 1.182 1.336 -2.400) 2.990 5.480 ( 0.271 -7.956 -7.926) 11.234 7.255 ( -9.878 2.540 12.091) 15.818 7.294 ( -11.353 -1.721 13.864) 18.001 7.487 ( -8.412 7.071 -9.874) 14.774 7.586 ( -11.740 -3.701 -14.130) 18.740 7.769 ( 3.926 13.818 7.036) 15.995 7.890 ( 3.268 7.056 -2.621) 8.206 8.112 ( 6.938 -4.741 3.739) 9.198 8.247 ( 7.295 -11.790 -7.322) 15.679 8.858 ( -0.987 1.727 6.903) 7.184 8.946 ( 0.369 -7.190 3.487) 7.999 9.065 ( -0.151 1.725 -4.971) 5.264 9.147 ( 1.481 -6.753 -7.633) 10.298 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 7.073 -4.077 -3.768) 8.992 0.868 ( 6.911 -5.530 -4.723) 10.032 1.117 ( 0.044 6.712 -1.684) 6.921 1.163 ( -0.946 3.353 -5.458) 6.476 1.385 ( 3.400 -9.822 1.631) 10.521 1.425 ( 3.445 -10.334 -0.315) 10.897 1.499 ( -3.734 5.531 6.363) 9.221 1.567 ( -1.830 3.233 0.907) 3.824 1.598 ( 2.862 -0.528 -1.534) 3.289 1.609 ( -7.894 -4.268 0.670) 8.999 1.829 ( -2.256 8.662 4.264) 9.915 1.913 ( -0.655 6.662 -3.727) 7.662 1.986 ( -2.102 1.300 3.306) 4.128 2.013 ( 0.735 -0.289 1.593) 1.778 2.084 ( -4.951 -5.215 -1.243) 7.298 2.148 ( -3.274 -9.131 -4.133) 10.544 2.335 ( 1.728 4.933 9.820) 11.125 2.468 ( -0.635 -8.039 2.608) 8.475 2.635 ( 0.970 3.877 -9.106) 9.944 2.671 ( 2.147 0.833 -7.250) 7.607 2.981 ( 4.258 6.293 4.272) 8.717 3.058 ( 0.009 -0.916 -3.076) 3.210 3.137 ( 1.742 -0.590 0.249) 1.856 3.169 ( 1.657 -2.173 -3.125) 4.151 3.296 ( -4.266 2.732 4.108) 6.522 3.342 ( -4.871 -1.375 2.579) 5.681 3.402 ( -5.829 3.227 -1.116) 6.756 3.437 ( -6.794 -0.736 -3.647) 7.746 3.501 ( 2.624 9.611 5.646) 11.451 3.683 ( 2.291 6.988 -8.794) 11.464 3.724 ( 2.994 -5.592 3.415) 7.204 3.821 ( -1.607 0.287 -3.598) 3.951 3.895 ( -0.915 0.453 -0.371) 1.086 3.897 ( -2.162 1.021 0.473) 2.437 3.932 ( -4.899 -0.034 -2.219) 5.378 3.975 ( -1.141 -5.277 -5.652) 7.816 4.112 ( -0.010 -1.758 1.518) 2.322 4.127 ( 0.689 -2.587 0.514) 2.726 4.332 ( -2.614 4.438 1.841) 5.469 4.341 ( -4.011 3.496 1.041) 5.422 4.411 ( -0.313 3.085 2.729) 4.130 4.429 ( -0.993 2.223 1.533) 2.878 4.532 ( -1.217 2.078 0.059) 2.409 4.543 ( -1.538 2.062 -0.621) 2.646 5.288 ( 8.228 4.358 5.139) 10.635 5.348 ( 3.462 3.384 -1.661) 5.118 5.466 ( 7.749 -9.895 4.523) 13.357 5.515 ( 3.418 -10.034 -1.098) 10.656 7.067 ( -8.230 0.885 7.355) 11.073 7.083 ( -9.233 -0.778 8.435) 12.530 7.277 ( -12.159 2.582 -12.019) 17.291 7.324 ( -14.060 -2.309 -14.262) 20.159 7.846 ( 3.796 19.748 4.751) 20.663 7.932 ( 1.330 17.886 -4.106) 18.400 8.256 ( 6.707 -12.151 7.316) 15.690 8.366 ( 4.115 -16.266 -3.701) 17.182 8.844 ( -0.077 6.012 4.921) 7.769 8.938 ( -1.163 0.483 -2.746) 3.021 9.072 ( 0.856 -5.224 1.825) 5.600 9.162 ( -0.230 -10.114 -5.376) 11.456 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 5.569 -1.927 -0.203) 5.896 1.001 ( 5.760 -3.713 -1.979) 7.133 1.081 ( -3.238 1.470 -1.309) 3.789 1.114 ( -3.984 -0.796 -3.777) 5.547 1.381 ( 0.220 3.188 3.919) 5.057 1.416 ( -1.656 -0.972 2.919) 3.494 1.474 ( -0.668 -2.982 -2.746) 4.109 1.507 ( -3.439 -3.912 -2.161) 5.639 1.604 ( 4.140 3.795 2.176) 6.022 1.661 ( 1.039 3.235 -3.690) 5.016 1.779 ( -0.291 -3.004 4.725) 5.606 1.851 ( -5.061 -2.795 -1.532) 5.982 1.981 ( 1.586 3.172 6.325) 7.251 2.015 ( -1.245 0.891 4.863) 5.098 2.091 ( 2.706 -5.229 -2.511) 6.401 2.122 ( -1.025 -7.957 -3.730) 8.847 2.425 ( 8.036 5.100 2.633) 9.875 2.510 ( 4.627 -1.226 -3.533) 5.950 2.612 ( -3.748 0.639 -0.358) 3.819 2.667 ( -3.881 -2.450 -4.003) 6.090 3.010 ( 0.645 3.728 -1.384) 4.028 3.046 ( -0.700 1.706 -4.876) 5.213 3.099 ( -3.399 -1.152 -2.263) 4.243 3.135 ( -3.843 -2.832 -4.992) 6.908 3.255 ( -0.334 2.079 1.229) 2.438 3.276 ( -1.524 0.535 -0.181) 1.625 3.291 ( -4.274 2.277 -1.727) 5.142 3.302 ( -4.289 0.547 -2.973) 5.247 3.602 ( 6.776 9.507 6.465) 13.345 3.705 ( -0.871 4.491 -0.880) 4.659 3.753 ( -3.047 3.680 -0.229) 4.783 3.763 ( -0.849 4.698 -2.648) 5.459 3.849 ( 0.277 -0.357 0.005) 0.451 3.874 ( -1.813 -1.760 -0.753) 2.637 3.914 ( 1.298 -2.477 -4.520) 5.315 3.946 ( -1.618 -5.709 -7.344) 9.442 4.159 ( 3.987 0.324 2.790) 4.877 4.186 ( 3.324 -0.980 0.055) 3.466 4.272 ( -3.180 -1.805 2.987) 4.721 4.280 ( -2.533 -0.794 1.580) 3.089 4.414 ( 1.224 5.862 1.235) 6.115 4.429 ( 0.796 4.414 0.172) 4.489 4.482 ( -3.102 4.119 -0.788) 5.217 4.488 ( -3.093 4.379 -1.212) 5.497 5.428 ( 4.514 1.866 4.694) 6.774 5.432 ( 3.523 1.830 3.833) 5.518 5.586 ( 3.455 -11.352 4.139) 12.567 5.587 ( 2.881 -11.170 3.665) 12.104 6.977 ( -0.745 0.261 -0.434) 0.901 6.979 ( 0.018 0.120 -1.225) 1.231 7.061 ( -8.884 1.014 -8.653) 12.443 7.081 ( -9.923 -0.997 -9.873) 14.033 7.910 ( 2.636 23.740 2.415) 24.008 7.942 ( -0.521 23.765 -0.812) 23.785 8.355 ( 3.610 -18.806 4.694) 19.717 8.398 ( -0.590 -20.149 0.525) 20.165 8.863 ( 1.889 10.068 0.889) 10.283 8.905 ( -2.156 9.036 -3.075) 9.786 9.098 ( 1.851 -12.051 1.747) 12.317 9.138 ( -1.964 -12.522 -2.067) 12.843 =================== 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 3/14700 10.0 22.178 24.074 19.001 0.000 0.000 0.000 3/14700 20.0 4.945 6.011 4.356 0.000 0.000 0.000 3/14700 30.0 2.571 3.189 2.253 0.000 0.000 0.000 3/14700 40.0 1.770 2.185 1.552 0.000 0.000 0.000 3/14700 50.0 1.389 1.697 1.226 0.000 0.000 0.000 3/14700 60.0 1.168 1.410 1.040 0.000 0.000 0.000 3/14700 70.0 1.022 1.218 0.917 0.000 0.000 0.000 3/14700 80.0 0.917 1.079 0.828 0.000 0.000 0.000 3/14700 90.0 0.834 0.972 0.757 0.000 0.000 0.000 3/14700 100.0 0.768 0.886 0.700 0.000 0.000 0.000 3/14700 110.0 0.712 0.815 0.651 0.000 0.000 0.000 3/14700 120.0 0.664 0.755 0.608 0.000 0.000 0.000 3/14700 130.0 0.622 0.703 0.571 0.000 0.000 0.000 3/14700 140.0 0.585 0.658 0.538 0.000 0.000 0.000 3/14700 150.0 0.552 0.618 0.509 0.000 0.000 0.000 3/14700 160.0 0.523 0.583 0.482 0.000 0.000 0.000 3/14700 170.0 0.496 0.552 0.458 0.000 0.000 0.000 3/14700 180.0 0.472 0.524 0.436 0.000 0.000 0.000 3/14700 190.0 0.450 0.498 0.416 0.000 0.000 0.000 3/14700 200.0 0.430 0.475 0.398 0.000 0.000 0.000 3/14700 210.0 0.412 0.454 0.381 0.000 0.000 0.000 3/14700 220.0 0.395 0.435 0.365 0.000 0.000 0.000 3/14700 230.0 0.379 0.417 0.351 0.000 0.000 0.000 3/14700 240.0 0.365 0.401 0.338 0.000 0.000 0.000 3/14700 250.0 0.351 0.385 0.325 0.000 0.000 0.000 3/14700 260.0 0.339 0.371 0.314 0.000 0.000 0.000 3/14700 270.0 0.327 0.358 0.303 0.000 0.000 0.000 3/14700 280.0 0.316 0.346 0.293 0.000 0.000 0.000 3/14700 290.0 0.306 0.334 0.284 0.000 0.000 0.000 3/14700 300.0 0.296 0.324 0.275 0.000 0.000 0.000 3/14700 310.0 0.287 0.314 0.266 0.000 0.000 0.000 3/14700 320.0 0.279 0.304 0.259 0.000 0.000 0.000 3/14700 330.0 0.270 0.295 0.251 0.000 0.000 0.000 3/14700 340.0 0.263 0.287 0.244 0.000 0.000 0.000 3/14700 350.0 0.256 0.279 0.237 0.000 0.000 0.000 3/14700 360.0 0.249 0.271 0.231 0.000 0.000 0.000 3/14700 370.0 0.242 0.264 0.225 0.000 0.000 0.000 3/14700 380.0 0.236 0.257 0.219 0.000 0.000 0.000 3/14700 390.0 0.230 0.251 0.214 0.000 0.000 0.000 3/14700 400.0 0.225 0.245 0.209 0.000 0.000 0.000 3/14700 410.0 0.220 0.239 0.204 0.000 0.000 0.000 3/14700 420.0 0.215 0.233 0.199 0.000 0.000 0.000 3/14700 430.0 0.210 0.228 0.195 0.000 0.000 0.000 3/14700 440.0 0.205 0.223 0.191 0.000 0.000 0.000 3/14700 450.0 0.201 0.218 0.186 0.000 0.000 0.000 3/14700 460.0 0.196 0.214 0.182 0.000 0.000 0.000 3/14700 470.0 0.192 0.209 0.179 0.000 0.000 0.000 3/14700 480.0 0.188 0.205 0.175 0.000 0.000 0.000 3/14700 490.0 0.185 0.201 0.172 0.000 0.000 0.000 3/14700 500.0 0.181 0.197 0.168 0.000 0.000 0.000 3/14700 510.0 0.178 0.193 0.165 0.000 0.000 0.000 3/14700 520.0 0.174 0.189 0.162 0.000 0.000 0.000 3/14700 530.0 0.171 0.186 0.159 0.000 0.000 0.000 3/14700 540.0 0.168 0.182 0.156 0.000 0.000 0.000 3/14700 550.0 0.165 0.179 0.153 0.000 0.000 0.000 3/14700 560.0 0.162 0.176 0.151 0.000 0.000 0.000 3/14700 570.0 0.159 0.173 0.148 0.000 0.000 0.000 3/14700 580.0 0.157 0.170 0.146 0.000 0.000 0.000 3/14700 590.0 0.154 0.167 0.143 0.000 0.000 0.000 3/14700 600.0 0.151 0.164 0.141 0.000 0.000 0.000 3/14700 610.0 0.149 0.162 0.138 0.000 0.000 0.000 3/14700 620.0 0.147 0.159 0.136 0.000 0.000 0.000 3/14700 630.0 0.144 0.157 0.134 0.000 0.000 0.000 3/14700 640.0 0.142 0.154 0.132 0.000 0.000 0.000 3/14700 650.0 0.140 0.152 0.130 0.000 0.000 0.000 3/14700 660.0 0.138 0.150 0.128 0.000 0.000 0.000 3/14700 670.0 0.136 0.147 0.126 0.000 0.000 0.000 3/14700 680.0 0.134 0.145 0.124 0.000 0.000 0.000 3/14700 690.0 0.132 0.143 0.123 0.000 0.000 0.000 3/14700 700.0 0.130 0.141 0.121 0.000 0.000 0.000 3/14700 710.0 0.128 0.139 0.119 0.000 0.000 0.000 3/14700 720.0 0.126 0.137 0.118 0.000 0.000 0.000 3/14700 730.0 0.125 0.135 0.116 0.000 0.000 0.000 3/14700 740.0 0.123 0.134 0.114 0.000 0.000 0.000 3/14700 750.0 0.121 0.132 0.113 0.000 0.000 0.000 3/14700 760.0 0.120 0.130 0.111 0.000 0.000 0.000 3/14700 770.0 0.118 0.128 0.110 0.000 0.000 0.000 3/14700 780.0 0.117 0.127 0.109 0.000 0.000 0.000 3/14700 790.0 0.115 0.125 0.107 0.000 0.000 0.000 3/14700 800.0 0.114 0.124 0.106 0.000 0.000 0.000 3/14700 810.0 0.113 0.122 0.105 0.000 0.000 0.000 3/14700 820.0 0.111 0.121 0.103 0.000 0.000 0.000 3/14700 830.0 0.110 0.119 0.102 0.000 0.000 0.000 3/14700 840.0 0.109 0.118 0.101 0.000 0.000 0.000 3/14700 850.0 0.107 0.116 0.100 0.000 0.000 0.000 3/14700 860.0 0.106 0.115 0.099 0.000 0.000 0.000 3/14700 870.0 0.105 0.114 0.098 0.000 0.000 0.000 3/14700 880.0 0.104 0.112 0.096 0.000 0.000 0.000 3/14700 890.0 0.103 0.111 0.095 0.000 0.000 0.000 3/14700 900.0 0.101 0.110 0.094 0.000 0.000 0.000 3/14700 910.0 0.100 0.109 0.093 0.000 0.000 0.000 3/14700 920.0 0.099 0.108 0.092 0.000 0.000 0.000 3/14700 930.0 0.098 0.106 0.091 0.000 0.000 0.000 3/14700 940.0 0.097 0.105 0.090 0.000 0.000 0.000 3/14700 950.0 0.096 0.104 0.089 0.000 0.000 0.000 3/14700 960.0 0.095 0.103 0.088 0.000 0.000 0.000 3/14700 970.0 0.094 0.102 0.088 0.000 0.000 0.000 3/14700 980.0 0.093 0.101 0.087 0.000 0.000 0.000 3/14700 990.0 0.092 0.100 0.086 0.000 0.000 0.000 3/14700 1000.0 0.091 0.099 0.085 0.000 0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m757.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|