----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:27:34]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.438966330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.704289359999999 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.16686733071103 32.065 *2 S 0.50000000000000 0.18436507759031 0.75136882779187 32.065 3 S 0.50000000000000 0.81563492240969 0.75136882779187 32.065 4 S 0.00000000000000 0.68436507759031 0.24863117220813 32.065 5 S 0.00000000000000 0.00000000000000 0.83313266928897 32.065 6 S 0.00000000000000 0.31563492240969 0.24863117220813 32.065 *7 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 8 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 9 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 *10 Au 0.00000000000000 0.16305225268357 0.56071150828091 196.967 11 Au 0.50000000000000 0.33694774731643 0.43928849171909 196.967 12 Au 0.00000000000000 0.83694774731643 0.56071150828091 196.967 13 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 14 Au 0.50000000000000 0.66305225268357 0.43928849171909 196.967 *15 Tl 0.77785048874982 0.50000000000000 0.72543040522188 204.383 16 Tl 0.22214951125018 0.50000000000000 0.72543040522188 204.383 17 Tl 0.72214951125018 0.00000000000000 0.27456959477812 204.383 18 Tl 0.27785048874982 0.00000000000000 0.27456959477812 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.438966330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.704289359999999 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.16686733071103 32.065 > 1 *2 S 0.50000000000000 0.18436507759031 0.75136882779187 32.065 > 2 3 S 0.50000000000000 0.81563492240969 0.75136882779187 32.065 > 3 4 S 0.00000000000000 0.68436507759031 0.24863117220813 32.065 > 4 5 S 0.00000000000000 0.00000000000000 0.83313266928897 32.065 > 5 6 S 0.00000000000000 0.31563492240969 0.24863117220813 32.065 > 6 *7 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 7 8 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 8 9 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 9 *10 Au 0.00000000000000 0.16305225268357 0.56071150828091 196.967 > 10 11 Au 0.50000000000000 0.33694774731643 0.43928849171909 196.967 > 11 12 Au 0.00000000000000 0.83694774731643 0.56071150828091 196.967 > 12 13 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 13 14 Au 0.50000000000000 0.66305225268357 0.43928849171909 196.967 > 14 *15 Tl 0.77785048874982 0.50000000000000 0.72543040522188 204.383 > 15 16 Tl 0.22214951125018 0.50000000000000 0.72543040522188 204.383 > 16 17 Tl 0.72214951125018 0.00000000000000 0.27456959477812 204.383 > 17 18 Tl 0.27785048874982 0.00000000000000 0.27456959477812 204.383 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.877932660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.112868079999997 Atomic positions (fractional): *1 S 0.25000000000000 0.50000000000000 0.05562244357034 32.065 > 1 2 S 0.75000000000000 0.50000000000000 0.05562244357034 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.38895577690368 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.38895577690368 32.065 > 1 5 S 0.25000000000000 0.50000000000000 0.72228911023701 32.065 > 1 6 S 0.75000000000000 0.50000000000000 0.72228911023701 32.065 > 1 *7 S 0.25000000000000 0.18436507759031 0.25045627593062 32.065 > 2 8 S 0.75000000000000 0.18436507759031 0.25045627593062 32.065 > 2 9 S 0.25000000000000 0.18436507759031 0.58378960926396 32.065 > 2 10 S 0.75000000000000 0.18436507759031 0.58378960926396 32.065 > 2 11 S 0.25000000000000 0.18436507759031 0.91712294259729 32.065 > 2 12 S 0.75000000000000 0.18436507759031 0.91712294259729 32.065 > 2 13 S 0.25000000000000 0.81563492240969 0.25045627593062 32.065 > 3 14 S 0.75000000000000 0.81563492240969 0.25045627593062 32.065 > 3 15 S 0.25000000000000 0.81563492240969 0.58378960926396 32.065 > 3 16 S 0.75000000000000 0.81563492240969 0.58378960926396 32.065 > 3 17 S 0.25000000000000 0.81563492240969 0.91712294259729 32.065 > 3 18 S 0.75000000000000 0.81563492240969 0.91712294259729 32.065 > 3 19 S 0.00000000000000 0.68436507759031 0.08287705740271 32.065 > 4 20 S 0.50000000000000 0.68436507759031 0.08287705740271 32.065 > 4 21 S 0.00000000000000 0.68436507759031 0.41621039073604 32.065 > 4 22 S 0.50000000000000 0.68436507759031 0.41621039073604 32.065 > 4 23 S 0.00000000000000 0.68436507759031 0.74954372406938 32.065 > 4 24 S 0.50000000000000 0.68436507759031 0.74954372406938 32.065 > 4 25 S 0.00000000000000 0.00000000000000 0.27771088976299 32.065 > 5 26 S 0.50000000000000 0.00000000000000 0.27771088976299 32.065 > 5 27 S 0.00000000000000 0.00000000000000 0.61104422309632 32.065 > 5 28 S 0.50000000000000 0.00000000000000 0.61104422309632 32.065 > 5 29 S 0.00000000000000 0.00000000000000 0.94437755642966 32.065 > 5 30 S 0.50000000000000 0.00000000000000 0.94437755642966 32.065 > 5 31 S 0.00000000000000 0.31563492240969 0.08287705740271 32.065 > 6 32 S 0.50000000000000 0.31563492240969 0.08287705740271 32.065 > 6 33 S 0.00000000000000 0.31563492240969 0.41621039073604 32.065 > 6 34 S 0.50000000000000 0.31563492240969 0.41621039073604 32.065 > 6 35 S 0.00000000000000 0.31563492240969 0.74954372406938 32.065 > 6 36 S 0.50000000000000 0.31563492240969 0.74954372406938 32.065 > 6 *37 Au 0.12500000000000 0.75000000000000 0.00000000000000 196.967 > 7 38 Au 0.62500000000000 0.75000000000000 0.00000000000000 196.967 > 7 39 Au 0.12500000000000 0.75000000000000 0.33333333333333 196.967 > 7 40 Au 0.62500000000000 0.75000000000000 0.33333333333333 196.967 > 7 41 Au 0.12500000000000 0.75000000000000 0.66666666666667 196.967 > 7 42 Au 0.62500000000000 0.75000000000000 0.66666666666667 196.967 > 7 43 Au 0.37500000000000 0.75000000000000 0.00000000000000 196.967 > 8 44 Au 0.87500000000000 0.75000000000000 0.00000000000000 196.967 > 8 45 Au 0.37500000000000 0.75000000000000 0.33333333333333 196.967 > 8 46 Au 0.87500000000000 0.75000000000000 0.33333333333333 196.967 > 8 47 Au 0.37500000000000 0.75000000000000 0.66666666666667 196.967 > 8 48 Au 0.87500000000000 0.75000000000000 0.66666666666667 196.967 > 8 49 Au 0.37500000000000 0.25000000000000 0.00000000000000 196.967 > 9 50 Au 0.87500000000000 0.25000000000000 0.00000000000000 196.967 > 9 51 Au 0.37500000000000 0.25000000000000 0.33333333333333 196.967 > 9 52 Au 0.87500000000000 0.25000000000000 0.33333333333333 196.967 > 9 53 Au 0.37500000000000 0.25000000000000 0.66666666666667 196.967 > 9 54 Au 0.87500000000000 0.25000000000000 0.66666666666667 196.967 > 9 *55 Au 0.00000000000000 0.16305225268357 0.18690383609364 196.967 > 10 56 Au 0.50000000000000 0.16305225268357 0.18690383609364 196.967 > 10 57 Au 0.00000000000000 0.16305225268357 0.52023716942697 196.967 > 10 58 Au 0.50000000000000 0.16305225268357 0.52023716942697 196.967 > 10 59 Au 0.00000000000000 0.16305225268357 0.85357050276030 196.967 > 10 60 Au 0.50000000000000 0.16305225268357 0.85357050276030 196.967 > 10 61 Au 0.25000000000000 0.33694774731643 0.14642949723970 196.967 > 11 62 Au 0.75000000000000 0.33694774731643 0.14642949723970 196.967 > 11 63 Au 0.25000000000000 0.33694774731643 0.47976283057303 196.967 > 11 64 Au 0.75000000000000 0.33694774731643 0.47976283057303 196.967 > 11 65 Au 0.25000000000000 0.33694774731643 0.81309616390636 196.967 > 11 66 Au 0.75000000000000 0.33694774731643 0.81309616390636 196.967 > 11 67 Au 0.00000000000000 0.83694774731643 0.18690383609364 196.967 > 12 68 Au 0.50000000000000 0.83694774731643 0.18690383609364 196.967 > 12 69 Au 0.00000000000000 0.83694774731643 0.52023716942697 196.967 > 12 70 Au 0.50000000000000 0.83694774731643 0.52023716942697 196.967 > 12 71 Au 0.00000000000000 0.83694774731643 0.85357050276030 196.967 > 12 72 Au 0.50000000000000 0.83694774731643 0.85357050276030 196.967 > 12 73 Au 0.12500000000000 0.25000000000000 0.00000000000000 196.967 > 13 74 Au 0.62500000000000 0.25000000000000 0.00000000000000 196.967 > 13 75 Au 0.12500000000000 0.25000000000000 0.33333333333333 196.967 > 13 76 Au 0.62500000000000 0.25000000000000 0.33333333333333 196.967 > 13 77 Au 0.12500000000000 0.25000000000000 0.66666666666667 196.967 > 13 78 Au 0.62500000000000 0.25000000000000 0.66666666666667 196.967 > 13 79 Au 0.25000000000000 0.66305225268357 0.14642949723970 196.967 > 14 80 Au 0.75000000000000 0.66305225268357 0.14642949723970 196.967 > 14 81 Au 0.25000000000000 0.66305225268357 0.47976283057303 196.967 > 14 82 Au 0.75000000000000 0.66305225268357 0.47976283057303 196.967 > 14 83 Au 0.25000000000000 0.66305225268357 0.81309616390636 196.967 > 14 84 Au 0.75000000000000 0.66305225268357 0.81309616390636 196.967 > 14 *85 Tl 0.38892524437491 0.50000000000000 0.24181013507396 204.383 > 15 86 Tl 0.88892524437491 0.50000000000000 0.24181013507396 204.383 > 15 87 Tl 0.38892524437491 0.50000000000000 0.57514346840729 204.383 > 15 88 Tl 0.88892524437491 0.50000000000000 0.57514346840729 204.383 > 15 89 Tl 0.38892524437491 0.50000000000000 0.90847680174063 204.383 > 15 90 Tl 0.88892524437491 0.50000000000000 0.90847680174063 204.383 > 15 91 Tl 0.11107475562509 0.50000000000000 0.24181013507396 204.383 > 16 92 Tl 0.61107475562509 0.50000000000000 0.24181013507396 204.383 > 16 93 Tl 0.11107475562509 0.50000000000000 0.57514346840729 204.383 > 16 94 Tl 0.61107475562509 0.50000000000000 0.57514346840729 204.383 > 16 95 Tl 0.11107475562509 0.50000000000000 0.90847680174063 204.383 > 16 96 Tl 0.61107475562509 0.50000000000000 0.90847680174063 204.383 > 16 97 Tl 0.36107475562509 0.00000000000000 0.09152319825937 204.383 > 17 98 Tl 0.86107475562509 0.00000000000000 0.09152319825937 204.383 > 17 99 Tl 0.36107475562509 0.00000000000000 0.42485653159271 204.383 > 17 100 Tl 0.86107475562509 0.00000000000000 0.42485653159271 204.383 > 17 101 Tl 0.36107475562509 0.00000000000000 0.75818986492604 204.383 > 17 102 Tl 0.86107475562509 0.00000000000000 0.75818986492604 204.383 > 17 103 Tl 0.13892524437491 0.00000000000000 0.09152319825937 204.383 > 18 104 Tl 0.63892524437491 0.00000000000000 0.09152319825937 204.383 > 18 105 Tl 0.13892524437491 0.00000000000000 0.42485653159271 204.383 > 18 106 Tl 0.63892524437491 0.00000000000000 0.42485653159271 204.383 > 18 107 Tl 0.13892524437491 0.00000000000000 0.75818986492604 204.383 > 18 108 Tl 0.63892524437491 0.00000000000000 0.75818986492604 204.383 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7862328 0.0000000 0.0000000 0.0000000 11.5423750 0.0000000 0.0000000 0.0000000 15.7268547 -------------------------- Born effective charges -------------------------- 1 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 2 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 3 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 4 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 5 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 6 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 7 Au 0.9465050 0.5012079 -0.8137214 -0.0638014 -0.4362790 -0.5522945 -1.0015414 -0.8551456 0.3664847 8 Au 0.9465050 -0.5012079 0.8137214 0.0638014 -0.4362790 -0.5522945 1.0015414 -0.8551456 0.3664847 9 Au 0.9465050 0.5012079 0.8137214 -0.0638014 -0.4362790 0.5522945 1.0015414 0.8551456 0.3664847 10 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 11 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 12 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 13 Au 0.9465050 -0.5012079 -0.8137214 0.0638014 -0.4362790 0.5522945 -1.0015414 0.8551456 0.3664847 14 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 15 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 16 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 17 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 18 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 9126/9126 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1203 Number of blocks in projector: 1203 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: 254 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1203, 1176), data: False |-- (178, 173), data: True |-- (178, 173), data: True |-- (178, 173), data: True |-- (182, 180), data: True |-- (233, 229), data: True |-- (254, 248), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 1.297 Solver_block: 200 / 320 - Time: 1.302 Solver_block: 300 / 320 - Time: 1.301 Solver_block: 320 / 320 - Time: 0.326 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.251 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 9126/9126 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1203 Number of blocks in projector: 1203 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: 254 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 233 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1203, 1176), data: False |-- (178, 173), data: True |-- (178, 173), data: True |-- (178, 173), data: True |-- (182, 180), data: True |-- (233, 229), data: True |-- (254, 248), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:27:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:27:52]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.438966330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.704289359999999 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.16686733071103 32.065 2 S 0.50000000000000 0.18436507759031 0.75136882779187 32.065 3 S 0.50000000000000 0.81563492240969 0.75136882779187 32.065 4 S 0.00000000000000 0.68436507759031 0.24863117220813 32.065 5 S 0.00000000000000 0.00000000000000 0.83313266928897 32.065 6 S 0.00000000000000 0.31563492240969 0.24863117220813 32.065 7 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 8 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 9 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.16305225268357 0.56071150828091 196.967 11 Au 0.50000000000000 0.33694774731643 0.43928849171909 196.967 12 Au 0.00000000000000 0.83694774731643 0.56071150828091 196.967 13 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 14 Au 0.50000000000000 0.66305225268357 0.43928849171909 196.967 15 Tl 0.77785048874982 0.50000000000000 0.72543040522188 204.383 16 Tl 0.22214951125018 0.50000000000000 0.72543040522188 204.383 17 Tl 0.72214951125018 0.00000000000000 0.27456959477812 204.383 18 Tl 0.27785048874982 0.00000000000000 0.27456959477812 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.877932660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.112868079999997 Atomic positions (fractional): 1 S 0.25000000000000 0.50000000000000 0.05562244357034 32.065 > 1 2 S 0.75000000000000 0.50000000000000 0.05562244357034 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.38895577690368 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.38895577690368 32.065 > 1 5 S 0.25000000000000 0.50000000000000 0.72228911023701 32.065 > 1 6 S 0.75000000000000 0.50000000000000 0.72228911023701 32.065 > 1 7 S 0.25000000000000 0.18436507759031 0.25045627593062 32.065 > 7 8 S 0.75000000000000 0.18436507759031 0.25045627593062 32.065 > 7 9 S 0.25000000000000 0.18436507759031 0.58378960926396 32.065 > 7 10 S 0.75000000000000 0.18436507759031 0.58378960926396 32.065 > 7 11 S 0.25000000000000 0.18436507759031 0.91712294259729 32.065 > 7 12 S 0.75000000000000 0.18436507759031 0.91712294259729 32.065 > 7 13 S 0.25000000000000 0.81563492240969 0.25045627593062 32.065 > 13 14 S 0.75000000000000 0.81563492240969 0.25045627593062 32.065 > 13 15 S 0.25000000000000 0.81563492240969 0.58378960926396 32.065 > 13 16 S 0.75000000000000 0.81563492240969 0.58378960926396 32.065 > 13 17 S 0.25000000000000 0.81563492240969 0.91712294259729 32.065 > 13 18 S 0.75000000000000 0.81563492240969 0.91712294259729 32.065 > 13 19 S 0.00000000000000 0.68436507759031 0.08287705740271 32.065 > 19 20 S 0.50000000000000 0.68436507759031 0.08287705740271 32.065 > 19 21 S 0.00000000000000 0.68436507759031 0.41621039073604 32.065 > 19 22 S 0.50000000000000 0.68436507759031 0.41621039073604 32.065 > 19 23 S 0.00000000000000 0.68436507759031 0.74954372406938 32.065 > 19 24 S 0.50000000000000 0.68436507759031 0.74954372406938 32.065 > 19 25 S 0.00000000000000 0.00000000000000 0.27771088976299 32.065 > 25 26 S 0.50000000000000 0.00000000000000 0.27771088976299 32.065 > 25 27 S 0.00000000000000 0.00000000000000 0.61104422309632 32.065 > 25 28 S 0.50000000000000 0.00000000000000 0.61104422309632 32.065 > 25 29 S 0.00000000000000 0.00000000000000 0.94437755642966 32.065 > 25 30 S 0.50000000000000 0.00000000000000 0.94437755642966 32.065 > 25 31 S 0.00000000000000 0.31563492240969 0.08287705740271 32.065 > 31 32 S 0.50000000000000 0.31563492240969 0.08287705740271 32.065 > 31 33 S 0.00000000000000 0.31563492240969 0.41621039073604 32.065 > 31 34 S 0.50000000000000 0.31563492240969 0.41621039073604 32.065 > 31 35 S 0.00000000000000 0.31563492240969 0.74954372406938 32.065 > 31 36 S 0.50000000000000 0.31563492240969 0.74954372406938 32.065 > 31 37 Au 0.12500000000000 0.75000000000000 0.00000000000000 196.967 > 37 38 Au 0.62500000000000 0.75000000000000 0.00000000000000 196.967 > 37 39 Au 0.12500000000000 0.75000000000000 0.33333333333333 196.967 > 37 40 Au 0.62500000000000 0.75000000000000 0.33333333333333 196.967 > 37 41 Au 0.12500000000000 0.75000000000000 0.66666666666667 196.967 > 37 42 Au 0.62500000000000 0.75000000000000 0.66666666666667 196.967 > 37 43 Au 0.37500000000000 0.75000000000000 0.00000000000000 196.967 > 43 44 Au 0.87500000000000 0.75000000000000 0.00000000000000 196.967 > 43 45 Au 0.37500000000000 0.75000000000000 0.33333333333333 196.967 > 43 46 Au 0.87500000000000 0.75000000000000 0.33333333333333 196.967 > 43 47 Au 0.37500000000000 0.75000000000000 0.66666666666667 196.967 > 43 48 Au 0.87500000000000 0.75000000000000 0.66666666666667 196.967 > 43 49 Au 0.37500000000000 0.25000000000000 0.00000000000000 196.967 > 49 50 Au 0.87500000000000 0.25000000000000 0.00000000000000 196.967 > 49 51 Au 0.37500000000000 0.25000000000000 0.33333333333333 196.967 > 49 52 Au 0.87500000000000 0.25000000000000 0.33333333333333 196.967 > 49 53 Au 0.37500000000000 0.25000000000000 0.66666666666667 196.967 > 49 54 Au 0.87500000000000 0.25000000000000 0.66666666666667 196.967 > 49 55 Au 0.00000000000000 0.16305225268357 0.18690383609364 196.967 > 55 56 Au 0.50000000000000 0.16305225268357 0.18690383609364 196.967 > 55 57 Au 0.00000000000000 0.16305225268357 0.52023716942697 196.967 > 55 58 Au 0.50000000000000 0.16305225268357 0.52023716942697 196.967 > 55 59 Au 0.00000000000000 0.16305225268357 0.85357050276030 196.967 > 55 60 Au 0.50000000000000 0.16305225268357 0.85357050276030 196.967 > 55 61 Au 0.25000000000000 0.33694774731643 0.14642949723970 196.967 > 61 62 Au 0.75000000000000 0.33694774731643 0.14642949723970 196.967 > 61 63 Au 0.25000000000000 0.33694774731643 0.47976283057303 196.967 > 61 64 Au 0.75000000000000 0.33694774731643 0.47976283057303 196.967 > 61 65 Au 0.25000000000000 0.33694774731643 0.81309616390636 196.967 > 61 66 Au 0.75000000000000 0.33694774731643 0.81309616390636 196.967 > 61 67 Au 0.00000000000000 0.83694774731643 0.18690383609364 196.967 > 67 68 Au 0.50000000000000 0.83694774731643 0.18690383609364 196.967 > 67 69 Au 0.00000000000000 0.83694774731643 0.52023716942697 196.967 > 67 70 Au 0.50000000000000 0.83694774731643 0.52023716942697 196.967 > 67 71 Au 0.00000000000000 0.83694774731643 0.85357050276030 196.967 > 67 72 Au 0.50000000000000 0.83694774731643 0.85357050276030 196.967 > 67 73 Au 0.12500000000000 0.25000000000000 0.00000000000000 196.967 > 73 74 Au 0.62500000000000 0.25000000000000 0.00000000000000 196.967 > 73 75 Au 0.12500000000000 0.25000000000000 0.33333333333333 196.967 > 73 76 Au 0.62500000000000 0.25000000000000 0.33333333333333 196.967 > 73 77 Au 0.12500000000000 0.25000000000000 0.66666666666667 196.967 > 73 78 Au 0.62500000000000 0.25000000000000 0.66666666666667 196.967 > 73 79 Au 0.25000000000000 0.66305225268357 0.14642949723970 196.967 > 79 80 Au 0.75000000000000 0.66305225268357 0.14642949723970 196.967 > 79 81 Au 0.25000000000000 0.66305225268357 0.47976283057303 196.967 > 79 82 Au 0.75000000000000 0.66305225268357 0.47976283057303 196.967 > 79 83 Au 0.25000000000000 0.66305225268357 0.81309616390636 196.967 > 79 84 Au 0.75000000000000 0.66305225268357 0.81309616390636 196.967 > 79 85 Tl 0.38892524437491 0.50000000000000 0.24181013507396 204.383 > 85 86 Tl 0.88892524437491 0.50000000000000 0.24181013507396 204.383 > 85 87 Tl 0.38892524437491 0.50000000000000 0.57514346840729 204.383 > 85 88 Tl 0.88892524437491 0.50000000000000 0.57514346840729 204.383 > 85 89 Tl 0.38892524437491 0.50000000000000 0.90847680174063 204.383 > 85 90 Tl 0.88892524437491 0.50000000000000 0.90847680174063 204.383 > 85 91 Tl 0.11107475562509 0.50000000000000 0.24181013507396 204.383 > 91 92 Tl 0.61107475562509 0.50000000000000 0.24181013507396 204.383 > 91 93 Tl 0.11107475562509 0.50000000000000 0.57514346840729 204.383 > 91 94 Tl 0.61107475562509 0.50000000000000 0.57514346840729 204.383 > 91 95 Tl 0.11107475562509 0.50000000000000 0.90847680174063 204.383 > 91 96 Tl 0.61107475562509 0.50000000000000 0.90847680174063 204.383 > 91 97 Tl 0.36107475562509 0.00000000000000 0.09152319825937 204.383 > 97 98 Tl 0.86107475562509 0.00000000000000 0.09152319825937 204.383 > 97 99 Tl 0.36107475562509 0.00000000000000 0.42485653159271 204.383 > 97 100 Tl 0.86107475562509 0.00000000000000 0.42485653159271 204.383 > 97 101 Tl 0.36107475562509 0.00000000000000 0.75818986492604 204.383 > 97 102 Tl 0.86107475562509 0.00000000000000 0.75818986492604 204.383 > 97 103 Tl 0.13892524437491 0.00000000000000 0.09152319825937 204.383 > 103 104 Tl 0.63892524437491 0.00000000000000 0.09152319825937 204.383 > 103 105 Tl 0.13892524437491 0.00000000000000 0.42485653159271 204.383 > 103 106 Tl 0.63892524437491 0.00000000000000 0.42485653159271 204.383 > 103 107 Tl 0.13892524437491 0.00000000000000 0.75818986492604 204.383 > 103 108 Tl 0.63892524437491 0.00000000000000 0.75818986492604 204.383 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.7862328 0.0000000 0.0000000 0.0000000 11.5423750 0.0000000 0.0000000 0.0000000 15.7268547 -------------------------- Born effective charges -------------------------- 1 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 2 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 3 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 4 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 5 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 6 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 7 Au 0.9465050 0.5012079 -0.8137214 -0.0638014 -0.4362790 -0.5522945 -1.0015414 -0.8551456 0.3664847 8 Au 0.9465050 -0.5012079 0.8137214 0.0638014 -0.4362790 -0.5522945 1.0015414 -0.8551456 0.3664847 9 Au 0.9465050 0.5012079 0.8137214 -0.0638014 -0.4362790 0.5522945 1.0015414 0.8551456 0.3664847 10 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 11 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 12 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 13 Au 0.9465050 -0.5012079 -0.8137214 0.0638014 -0.4362790 0.5522945 -1.0015414 0.8551456 0.3664847 14 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 15 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 16 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 17 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 18 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 55, 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[ 85, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 08:28:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:08]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.438966330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.704289359999999 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.16686733071103 32.065 2 S 0.50000000000000 0.18436507759031 0.75136882779187 32.065 3 S 0.50000000000000 0.81563492240969 0.75136882779187 32.065 4 S 0.00000000000000 0.68436507759031 0.24863117220813 32.065 5 S 0.00000000000000 0.00000000000000 0.83313266928897 32.065 6 S 0.00000000000000 0.31563492240969 0.24863117220813 32.065 7 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 8 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 9 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.16305225268357 0.56071150828091 196.967 11 Au 0.50000000000000 0.33694774731643 0.43928849171909 196.967 12 Au 0.00000000000000 0.83694774731643 0.56071150828091 196.967 13 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 14 Au 0.50000000000000 0.66305225268357 0.43928849171909 196.967 15 Tl 0.77785048874982 0.50000000000000 0.72543040522188 204.383 16 Tl 0.22214951125018 0.50000000000000 0.72543040522188 204.383 17 Tl 0.72214951125018 0.00000000000000 0.27456959477812 204.383 18 Tl 0.27785048874982 0.00000000000000 0.27456959477812 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.877932660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.773917590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.112868079999997 Atomic positions (fractional): 1 S 0.25000000000000 0.50000000000000 0.05562244357034 32.065 > 1 2 S 0.75000000000000 0.50000000000000 0.05562244357034 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.38895577690368 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.38895577690368 32.065 > 1 5 S 0.25000000000000 0.50000000000000 0.72228911023701 32.065 > 1 6 S 0.75000000000000 0.50000000000000 0.72228911023701 32.065 > 1 7 S 0.25000000000000 0.18436507759031 0.25045627593062 32.065 > 7 8 S 0.75000000000000 0.18436507759031 0.25045627593062 32.065 > 7 9 S 0.25000000000000 0.18436507759031 0.58378960926396 32.065 > 7 10 S 0.75000000000000 0.18436507759031 0.58378960926396 32.065 > 7 11 S 0.25000000000000 0.18436507759031 0.91712294259729 32.065 > 7 12 S 0.75000000000000 0.18436507759031 0.91712294259729 32.065 > 7 13 S 0.25000000000000 0.81563492240969 0.25045627593062 32.065 > 13 14 S 0.75000000000000 0.81563492240969 0.25045627593062 32.065 > 13 15 S 0.25000000000000 0.81563492240969 0.58378960926396 32.065 > 13 16 S 0.75000000000000 0.81563492240969 0.58378960926396 32.065 > 13 17 S 0.25000000000000 0.81563492240969 0.91712294259729 32.065 > 13 18 S 0.75000000000000 0.81563492240969 0.91712294259729 32.065 > 13 19 S 0.00000000000000 0.68436507759031 0.08287705740271 32.065 > 19 20 S 0.50000000000000 0.68436507759031 0.08287705740271 32.065 > 19 21 S 0.00000000000000 0.68436507759031 0.41621039073604 32.065 > 19 22 S 0.50000000000000 0.68436507759031 0.41621039073604 32.065 > 19 23 S 0.00000000000000 0.68436507759031 0.74954372406938 32.065 > 19 24 S 0.50000000000000 0.68436507759031 0.74954372406938 32.065 > 19 25 S 0.00000000000000 0.00000000000000 0.27771088976299 32.065 > 25 26 S 0.50000000000000 0.00000000000000 0.27771088976299 32.065 > 25 27 S 0.00000000000000 0.00000000000000 0.61104422309632 32.065 > 25 28 S 0.50000000000000 0.00000000000000 0.61104422309632 32.065 > 25 29 S 0.00000000000000 0.00000000000000 0.94437755642966 32.065 > 25 30 S 0.50000000000000 0.00000000000000 0.94437755642966 32.065 > 25 31 S 0.00000000000000 0.31563492240969 0.08287705740271 32.065 > 31 32 S 0.50000000000000 0.31563492240969 0.08287705740271 32.065 > 31 33 S 0.00000000000000 0.31563492240969 0.41621039073604 32.065 > 31 34 S 0.50000000000000 0.31563492240969 0.41621039073604 32.065 > 31 35 S 0.00000000000000 0.31563492240969 0.74954372406938 32.065 > 31 36 S 0.50000000000000 0.31563492240969 0.74954372406938 32.065 > 31 37 Au 0.12500000000000 0.75000000000000 0.00000000000000 196.967 > 37 38 Au 0.62500000000000 0.75000000000000 0.00000000000000 196.967 > 37 39 Au 0.12500000000000 0.75000000000000 0.33333333333333 196.967 > 37 40 Au 0.62500000000000 0.75000000000000 0.33333333333333 196.967 > 37 41 Au 0.12500000000000 0.75000000000000 0.66666666666667 196.967 > 37 42 Au 0.62500000000000 0.75000000000000 0.66666666666667 196.967 > 37 43 Au 0.37500000000000 0.75000000000000 0.00000000000000 196.967 > 43 44 Au 0.87500000000000 0.75000000000000 0.00000000000000 196.967 > 43 45 Au 0.37500000000000 0.75000000000000 0.33333333333333 196.967 > 43 46 Au 0.87500000000000 0.75000000000000 0.33333333333333 196.967 > 43 47 Au 0.37500000000000 0.75000000000000 0.66666666666667 196.967 > 43 48 Au 0.87500000000000 0.75000000000000 0.66666666666667 196.967 > 43 49 Au 0.37500000000000 0.25000000000000 0.00000000000000 196.967 > 49 50 Au 0.87500000000000 0.25000000000000 0.00000000000000 196.967 > 49 51 Au 0.37500000000000 0.25000000000000 0.33333333333333 196.967 > 49 52 Au 0.87500000000000 0.25000000000000 0.33333333333333 196.967 > 49 53 Au 0.37500000000000 0.25000000000000 0.66666666666667 196.967 > 49 54 Au 0.87500000000000 0.25000000000000 0.66666666666667 196.967 > 49 55 Au 0.00000000000000 0.16305225268357 0.18690383609364 196.967 > 55 56 Au 0.50000000000000 0.16305225268357 0.18690383609364 196.967 > 55 57 Au 0.00000000000000 0.16305225268357 0.52023716942697 196.967 > 55 58 Au 0.50000000000000 0.16305225268357 0.52023716942697 196.967 > 55 59 Au 0.00000000000000 0.16305225268357 0.85357050276030 196.967 > 55 60 Au 0.50000000000000 0.16305225268357 0.85357050276030 196.967 > 55 61 Au 0.25000000000000 0.33694774731643 0.14642949723970 196.967 > 61 62 Au 0.75000000000000 0.33694774731643 0.14642949723970 196.967 > 61 63 Au 0.25000000000000 0.33694774731643 0.47976283057303 196.967 > 61 64 Au 0.75000000000000 0.33694774731643 0.47976283057303 196.967 > 61 65 Au 0.25000000000000 0.33694774731643 0.81309616390636 196.967 > 61 66 Au 0.75000000000000 0.33694774731643 0.81309616390636 196.967 > 61 67 Au 0.00000000000000 0.83694774731643 0.18690383609364 196.967 > 67 68 Au 0.50000000000000 0.83694774731643 0.18690383609364 196.967 > 67 69 Au 0.00000000000000 0.83694774731643 0.52023716942697 196.967 > 67 70 Au 0.50000000000000 0.83694774731643 0.52023716942697 196.967 > 67 71 Au 0.00000000000000 0.83694774731643 0.85357050276030 196.967 > 67 72 Au 0.50000000000000 0.83694774731643 0.85357050276030 196.967 > 67 73 Au 0.12500000000000 0.25000000000000 0.00000000000000 196.967 > 73 74 Au 0.62500000000000 0.25000000000000 0.00000000000000 196.967 > 73 75 Au 0.12500000000000 0.25000000000000 0.33333333333333 196.967 > 73 76 Au 0.62500000000000 0.25000000000000 0.33333333333333 196.967 > 73 77 Au 0.12500000000000 0.25000000000000 0.66666666666667 196.967 > 73 78 Au 0.62500000000000 0.25000000000000 0.66666666666667 196.967 > 73 79 Au 0.25000000000000 0.66305225268357 0.14642949723970 196.967 > 79 80 Au 0.75000000000000 0.66305225268357 0.14642949723970 196.967 > 79 81 Au 0.25000000000000 0.66305225268357 0.47976283057303 196.967 > 79 82 Au 0.75000000000000 0.66305225268357 0.47976283057303 196.967 > 79 83 Au 0.25000000000000 0.66305225268357 0.81309616390636 196.967 > 79 84 Au 0.75000000000000 0.66305225268357 0.81309616390636 196.967 > 79 85 Tl 0.38892524437491 0.50000000000000 0.24181013507396 204.383 > 85 86 Tl 0.88892524437491 0.50000000000000 0.24181013507396 204.383 > 85 87 Tl 0.38892524437491 0.50000000000000 0.57514346840729 204.383 > 85 88 Tl 0.88892524437491 0.50000000000000 0.57514346840729 204.383 > 85 89 Tl 0.38892524437491 0.50000000000000 0.90847680174063 204.383 > 85 90 Tl 0.88892524437491 0.50000000000000 0.90847680174063 204.383 > 85 91 Tl 0.11107475562509 0.50000000000000 0.24181013507396 204.383 > 91 92 Tl 0.61107475562509 0.50000000000000 0.24181013507396 204.383 > 91 93 Tl 0.11107475562509 0.50000000000000 0.57514346840729 204.383 > 91 94 Tl 0.61107475562509 0.50000000000000 0.57514346840729 204.383 > 91 95 Tl 0.11107475562509 0.50000000000000 0.90847680174063 204.383 > 91 96 Tl 0.61107475562509 0.50000000000000 0.90847680174063 204.383 > 91 97 Tl 0.36107475562509 0.00000000000000 0.09152319825937 204.383 > 97 98 Tl 0.86107475562509 0.00000000000000 0.09152319825937 204.383 > 97 99 Tl 0.36107475562509 0.00000000000000 0.42485653159271 204.383 > 97 100 Tl 0.86107475562509 0.00000000000000 0.42485653159271 204.383 > 97 101 Tl 0.36107475562509 0.00000000000000 0.75818986492604 204.383 > 97 102 Tl 0.86107475562509 0.00000000000000 0.75818986492604 204.383 > 97 103 Tl 0.13892524437491 0.00000000000000 0.09152319825937 204.383 > 103 104 Tl 0.63892524437491 0.00000000000000 0.09152319825937 204.383 > 103 105 Tl 0.13892524437491 0.00000000000000 0.42485653159271 204.383 > 103 106 Tl 0.63892524437491 0.00000000000000 0.42485653159271 204.383 > 103 107 Tl 0.13892524437491 0.00000000000000 0.75818986492604 204.383 > 103 108 Tl 0.63892524437491 0.00000000000000 0.75818986492604 204.383 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.7862328 0.0000000 0.0000000 0.0000000 11.5423750 0.0000000 0.0000000 0.0000000 15.7268547 -------------------------- Born effective charges -------------------------- 1 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 2 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 3 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 4 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 0.0970251 0.0000000 -0.1101824 -2.0941778 5 S -1.5322730 0.0000000 0.0000000 0.0000000 -1.5008996 0.0000000 0.0000000 0.0000000 -2.5961532 6 S -1.5508513 0.0000000 0.0000000 0.0000000 -1.3853651 -0.0970251 0.0000000 0.1101824 -2.0941778 7 Au 0.9465050 0.5012079 -0.8137214 -0.0638014 -0.4362790 -0.5522945 -1.0015414 -0.8551456 0.3664847 8 Au 0.9465050 -0.5012079 0.8137214 0.0638014 -0.4362790 -0.5522945 1.0015414 -0.8551456 0.3664847 9 Au 0.9465050 0.5012079 0.8137214 -0.0638014 -0.4362790 0.5522945 1.0015414 0.8551456 0.3664847 10 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 11 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 -0.5807199 0.0000000 -0.7823541 0.6831391 12 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 13 Au 0.9465050 -0.5012079 -0.8137214 0.0638014 -0.4362790 0.5522945 -1.0015414 0.8551456 0.3664847 14 Au -0.6699884 0.0000000 0.0000000 0.0000000 0.3503574 0.5807199 0.0000000 0.7823541 0.6831391 15 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 16 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 17 Tl 2.0404713 0.0000000 -0.1331611 0.0000000 2.2217365 0.0000000 -0.0230376 0.0000000 2.3426305 18 Tl 2.0404713 0.0000000 0.1331611 0.0000000 2.2217365 0.0000000 0.0230376 0.0000000 2.3426305 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 11 ] 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: 0.56, Number of G-points: 293, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.318 ( 0.000 0.000 0.000) 0.000 0.463 ( 0.000 0.000 0.000) 0.000 0.586 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 8.028 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.437 ( 0.000 0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 10.083 ( 0.000 0.000 0.000) 0.000 10.101 ( 0.000 0.000 0.000) 0.000 10.116 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.089 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.150 ( 9.667 0.000 0.000) 9.667 0.200 ( 9.856 0.000 0.000) 9.856 0.454 ( 20.229 0.000 0.000) 20.229 0.525 ( 8.118 0.000 0.000) 8.118 0.595 ( 10.895 0.000 0.000) 10.895 0.647 ( 4.995 0.000 0.000) 4.995 0.777 ( -2.742 0.000 0.000) 2.742 0.884 ( -2.232 0.000 0.000) 2.232 0.898 ( 1.918 0.000 0.000) 1.918 0.974 ( 4.245 0.000 0.000) 4.245 1.017 ( 1.953 0.000 0.000) 1.953 1.038 ( 8.070 0.000 0.000) 8.070 1.175 ( 3.000 0.000 0.000) 3.000 1.242 ( 1.428 0.000 0.000) 1.428 1.419 ( -2.541 0.000 0.000) 2.541 1.451 ( -1.506 0.000 0.000) 1.506 1.595 ( 0.113 0.000 0.000) 0.113 1.680 ( -5.224 0.000 0.000) 5.224 1.761 ( 0.773 0.000 0.000) 0.773 1.812 ( -5.461 0.000 0.000) 5.461 1.915 ( -5.653 0.000 0.000) 5.653 1.934 ( 0.655 0.000 0.000) 0.655 1.955 ( -7.774 0.000 0.000) 7.774 1.963 ( -2.566 0.000 0.000) 2.566 2.045 ( 0.991 0.000 0.000) 0.991 2.137 ( 1.023 0.000 0.000) 1.023 2.138 ( 3.729 0.000 0.000) 3.729 2.249 ( 5.871 0.000 0.000) 5.871 2.362 ( 0.616 0.000 0.000) 0.616 2.419 ( 0.680 0.000 0.000) 0.680 2.473 ( -3.899 0.000 0.000) 3.899 2.676 ( -1.063 0.000 0.000) 1.063 2.695 ( -1.440 0.000 0.000) 1.440 2.851 ( -2.472 0.000 0.000) 2.472 3.103 ( -8.786 0.000 0.000) 8.786 3.175 ( -9.414 0.000 0.000) 9.414 4.750 ( 5.206 0.000 0.000) 5.206 4.878 ( 3.134 0.000 0.000) 3.134 8.086 ( 5.806 0.000 0.000) 5.806 8.094 ( 4.910 0.000 0.000) 4.910 8.916 ( -3.803 0.000 0.000) 3.803 8.945 ( -4.812 0.000 0.000) 4.812 9.192 ( 1.324 0.000 0.000) 1.324 9.198 ( 2.339 0.000 0.000) 2.339 9.335 ( -1.108 0.000 0.000) 1.108 9.433 ( -0.348 0.000 0.000) 0.348 9.626 ( -2.424 0.000 0.000) 2.424 9.687 ( -2.539 0.000 0.000) 2.539 10.090 ( 0.637 0.000 0.000) 0.637 10.097 ( -0.361 0.000 0.000) 0.361 10.113 ( -0.296 0.000 0.000) 0.296 10.234 ( -1.131 0.000 0.000) 1.131 10.990 ( 0.657 0.000 0.000) 0.657 11.084 ( -0.453 0.000 0.000) 0.453 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 9.685 0.000 0.000) 9.685 0.370 ( 7.717 0.000 0.000) 7.717 0.608 ( 3.605 0.000 0.000) 3.605 0.645 ( -3.249 0.000 0.000) 3.249 0.797 ( 8.981 0.000 0.000) 8.981 0.810 ( 6.276 0.000 0.000) 6.276 0.891 ( 11.548 0.000 0.000) 11.548 0.959 ( 4.362 0.000 0.000) 4.362 0.961 ( 16.855 0.000 0.000) 16.855 1.052 ( 1.395 0.000 0.000) 1.395 1.074 ( 5.684 0.000 0.000) 5.684 1.179 ( 5.621 0.000 0.000) 5.621 1.212 ( -0.101 0.000 0.000) 0.101 1.311 ( 6.061 0.000 0.000) 6.061 1.353 ( -3.712 0.000 0.000) 3.712 1.410 ( -2.644 0.000 0.000) 2.644 1.581 ( -4.702 0.000 0.000) 4.702 1.595 ( -0.240 0.000 0.000) 0.240 1.671 ( -6.381 0.000 0.000) 6.381 1.773 ( -8.859 0.000 0.000) 8.859 1.786 ( 1.756 0.000 0.000) 1.756 1.820 ( -5.129 0.000 0.000) 5.129 1.909 ( -3.098 0.000 0.000) 3.098 1.981 ( 2.069 0.000 0.000) 2.069 2.044 ( -1.554 0.000 0.000) 1.554 2.144 ( -0.713 0.000 0.000) 0.713 2.181 ( 1.201 0.000 0.000) 1.201 2.348 ( 4.204 0.000 0.000) 4.204 2.369 ( -6.585 0.000 0.000) 6.585 2.392 ( 2.806 0.000 0.000) 2.806 2.452 ( 3.154 0.000 0.000) 3.154 2.650 ( -3.440 0.000 0.000) 3.440 2.661 ( -0.165 0.000 0.000) 0.165 2.791 ( -3.545 0.000 0.000) 3.545 2.879 ( -13.429 0.000 0.000) 13.429 2.935 ( -14.467 0.000 0.000) 14.467 4.868 ( 6.274 0.000 0.000) 6.274 4.947 ( 3.507 0.000 0.000) 3.507 8.228 ( 8.742 0.000 0.000) 8.742 8.239 ( 9.703 0.000 0.000) 9.703 8.809 ( -7.239 0.000 0.000) 7.239 8.814 ( -8.560 0.000 0.000) 8.560 9.225 ( 1.832 0.000 0.000) 1.832 9.263 ( 4.279 0.000 0.000) 4.279 9.308 ( -1.499 0.000 0.000) 1.499 9.432 ( 0.587 0.000 0.000) 0.587 9.560 ( -4.383 0.000 0.000) 4.383 9.620 ( -4.154 0.000 0.000) 4.154 10.090 ( -0.318 0.000 0.000) 0.318 10.105 ( -0.547 0.000 0.000) 0.547 10.107 ( 1.128 0.000 0.000) 1.128 10.205 ( -1.843 0.000 0.000) 1.843 11.007 ( 1.098 0.000 0.000) 1.098 11.072 ( -0.839 0.000 0.000) 0.839 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 5.268 0.000 0.000) 5.268 0.507 ( 7.157 0.000 0.000) 7.157 0.578 ( -3.743 0.000 0.000) 3.743 0.606 ( -3.082 0.000 0.000) 3.082 0.909 ( 4.335 0.000 0.000) 4.335 0.921 ( 3.499 0.000 0.000) 3.499 1.061 ( 5.997 0.000 0.000) 5.997 1.079 ( 2.105 0.000 0.000) 2.105 1.098 ( 7.846 0.000 0.000) 7.846 1.155 ( -5.027 0.000 0.000) 5.027 1.163 ( 2.304 0.000 0.000) 2.304 1.182 ( -4.613 0.000 0.000) 4.613 1.310 ( 16.133 0.000 0.000) 16.133 1.332 ( 0.978 0.000 0.000) 0.978 1.357 ( -2.388 0.000 0.000) 2.388 1.452 ( 7.348 0.000 0.000) 7.348 1.541 ( 0.314 0.000 0.000) 0.314 1.553 ( -7.796 0.000 0.000) 7.796 1.578 ( -3.636 0.000 0.000) 3.636 1.607 ( -5.049 0.000 0.000) 5.049 1.777 ( 1.835 0.000 0.000) 1.835 1.843 ( -3.750 0.000 0.000) 3.750 1.854 ( 4.892 0.000 0.000) 4.892 1.971 ( -5.996 0.000 0.000) 5.996 2.007 ( 1.795 0.000 0.000) 1.795 2.087 ( -5.334 0.000 0.000) 5.334 2.206 ( 1.720 0.000 0.000) 1.720 2.256 ( -4.065 0.000 0.000) 4.065 2.425 ( 4.681 0.000 0.000) 4.681 2.483 ( 6.933 0.000 0.000) 6.933 2.537 ( 5.256 0.000 0.000) 5.256 2.548 ( -7.337 0.000 0.000) 7.337 2.656 ( -8.187 0.000 0.000) 8.187 2.667 ( -12.240 0.000 0.000) 12.240 2.676 ( 1.749 0.000 0.000) 1.749 2.725 ( -3.228 0.000 0.000) 3.228 4.966 ( 3.451 0.000 0.000) 3.451 4.992 ( 0.720 0.000 0.000) 0.720 8.418 ( 10.746 0.000 0.000) 10.746 8.441 ( 10.931 0.000 0.000) 10.931 8.627 ( -10.645 0.000 0.000) 10.645 8.644 ( -9.847 0.000 0.000) 9.847 9.256 ( 1.381 0.000 0.000) 1.381 9.281 ( -1.312 0.000 0.000) 1.312 9.357 ( 5.413 0.000 0.000) 5.413 9.464 ( -5.459 0.000 0.000) 5.459 9.465 ( 2.852 0.000 0.000) 2.852 9.536 ( -4.335 0.000 0.000) 4.335 10.088 ( 0.102 0.000 0.000) 0.102 10.094 ( -0.501 0.000 0.000) 0.501 10.133 ( 1.607 0.000 0.000) 1.607 10.168 ( -1.953 0.000 0.000) 1.953 11.030 ( 1.240 0.000 0.000) 1.240 11.053 ( -1.122 0.000 0.000) 1.122 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 0.000 8.542 0.000) 8.542 0.254 ( 0.000 11.838 0.000) 11.838 0.361 ( 0.000 3.709 0.000) 3.709 0.410 ( 0.000 18.387 0.000) 18.387 0.435 ( 0.000 -2.661 0.000) 2.661 0.557 ( 0.000 -3.012 0.000) 3.012 0.719 ( 0.000 -9.422 0.000) 9.422 0.842 ( 0.000 -1.281 0.000) 1.281 0.898 ( 0.000 -2.369 0.000) 2.369 0.931 ( 0.000 0.461 0.000) 0.461 1.044 ( 0.000 3.057 0.000) 3.057 1.048 ( 0.000 5.416 0.000) 5.416 1.098 ( 0.000 0.556 0.000) 0.556 1.150 ( 0.000 -5.353 0.000) 5.353 1.402 ( 0.000 -1.450 0.000) 1.450 1.606 ( 0.000 -9.494 0.000) 9.494 1.691 ( 0.000 6.454 0.000) 6.454 1.731 ( 0.000 0.095 0.000) 0.095 1.747 ( 0.000 -0.509 0.000) 0.509 1.921 ( 0.000 -0.827 0.000) 0.827 1.974 ( 0.000 -0.003 0.000) 0.003 1.977 ( 0.000 2.161 0.000) 2.161 1.995 ( 0.000 -1.193 0.000) 1.193 2.053 ( 0.000 1.036 0.000) 1.036 2.071 ( 0.000 -0.015 0.000) 0.015 2.077 ( 0.000 1.922 0.000) 1.922 2.109 ( 0.000 -1.333 0.000) 1.333 2.140 ( 0.000 -1.135 0.000) 1.135 2.359 ( 0.000 0.918 0.000) 0.918 2.405 ( 0.000 -0.796 0.000) 0.796 2.534 ( 0.000 1.978 0.000) 1.978 2.642 ( 0.000 -2.594 0.000) 2.594 2.762 ( 0.000 2.923 0.000) 2.923 2.863 ( 0.000 -1.321 0.000) 1.321 3.212 ( 0.000 0.527 0.000) 0.527 3.256 ( 0.000 -1.096 0.000) 1.096 4.698 ( 0.000 0.232 0.000) 0.232 4.711 ( 0.000 -0.222 0.000) 0.222 8.032 ( 0.000 0.336 0.000) 0.336 8.045 ( 0.000 -0.143 0.000) 0.143 8.998 ( 0.000 0.561 0.000) 0.561 9.029 ( 0.000 -0.513 0.000) 0.513 9.175 ( 0.000 -0.065 0.000) 0.065 9.177 ( 0.000 -0.172 0.000) 0.172 9.360 ( 0.000 1.268 0.000) 1.268 9.425 ( 0.000 -1.131 0.000) 1.131 9.674 ( 0.000 0.576 0.000) 0.576 9.705 ( 0.000 -0.575 0.000) 0.575 10.085 ( 0.000 0.208 0.000) 0.208 10.098 ( 0.000 -0.268 0.000) 0.268 10.117 ( 0.000 0.151 0.000) 0.151 10.124 ( 0.000 -0.098 0.000) 0.098 11.055 ( 0.000 0.505 0.000) 0.505 11.083 ( 0.000 -0.531 0.000) 0.531 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 4.110 9.607 0.000) 10.449 0.319 ( 7.611 7.793 0.000) 10.893 0.497 ( 8.989 0.928 0.000) 9.036 0.566 ( 10.559 -2.599 0.000) 10.874 0.588 ( 16.650 10.043 0.000) 19.444 0.634 ( 7.588 -2.584 0.000) 8.016 0.712 ( -0.220 -8.850 0.000) 8.853 0.779 ( -3.622 1.114 0.000) 3.789 0.939 ( 3.858 -2.278 0.000) 4.480 1.019 ( 5.533 0.500 0.000) 5.555 1.044 ( 0.498 5.599 0.000) 5.621 1.088 ( 4.774 2.355 0.000) 5.323 1.159 ( 4.666 -0.443 0.000) 4.687 1.169 ( 2.326 -5.079 0.000) 5.586 1.387 ( -1.591 -1.416 0.000) 2.130 1.489 ( -6.885 -2.142 0.000) 7.211 1.651 ( -3.392 3.341 0.000) 4.761 1.716 ( -5.876 -0.166 0.000) 5.879 1.769 ( 1.626 1.156 0.000) 1.995 1.825 ( -6.592 3.020 0.000) 7.251 1.895 ( -0.706 -2.767 0.000) 2.855 1.900 ( -6.912 -1.031 0.000) 6.988 1.966 ( -2.662 0.503 0.000) 2.709 1.969 ( -6.232 0.921 0.000) 6.300 2.073 ( 1.335 1.641 0.000) 2.115 2.130 ( 1.215 -0.686 0.000) 1.396 2.149 ( 3.504 1.001 0.000) 3.644 2.224 ( 4.774 -2.037 0.000) 5.190 2.368 ( 0.851 0.722 0.000) 1.116 2.411 ( 0.694 -0.722 0.000) 1.001 2.506 ( -2.702 2.676 0.000) 3.803 2.631 ( -1.082 -2.649 0.000) 2.862 2.742 ( -1.790 2.702 0.000) 3.241 2.838 ( -2.408 -1.275 0.000) 2.725 3.115 ( -9.289 0.822 0.000) 9.326 3.162 ( -9.421 -1.100 0.000) 9.485 4.755 ( 5.364 0.476 0.000) 5.385 4.815 ( 6.721 -3.146 0.000) 7.421 8.088 ( 5.662 0.196 0.000) 5.665 8.094 ( 5.016 -0.040 0.000) 5.016 8.951 ( -4.850 0.494 0.000) 4.875 8.952 ( -5.877 1.464 0.000) 6.057 9.189 ( 1.340 -0.196 0.000) 1.355 9.193 ( 1.942 -0.349 0.000) 1.973 9.352 ( -0.808 1.450 0.000) 1.660 9.420 ( -0.375 -1.156 0.000) 1.215 9.640 ( -2.869 0.978 0.000) 3.031 9.679 ( -2.599 -0.644 0.000) 2.678 10.091 ( 0.510 0.120 0.000) 0.524 10.097 ( -0.240 -0.075 0.000) 0.252 10.117 ( -0.080 0.399 0.000) 0.407 10.173 ( 1.924 -3.035 0.000) 3.593 11.029 ( -1.112 2.010 0.000) 2.297 11.078 ( -0.465 -0.582 0.000) 0.745 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 6.461 4.832 0.000) 8.068 0.452 ( 5.990 6.310 0.000) 8.700 0.627 ( 3.304 1.480 0.000) 3.621 0.713 ( -1.200 4.838 0.000) 4.985 0.740 ( 4.900 -5.146 0.000) 7.106 0.770 ( 7.557 -2.494 0.000) 7.958 0.818 ( 10.350 -4.934 0.000) 11.466 0.929 ( 15.121 -0.582 0.000) 15.132 1.025 ( 4.506 1.690 0.000) 4.813 1.097 ( 2.929 3.229 0.000) 4.359 1.103 ( 7.325 4.170 0.000) 8.429 1.209 ( 6.115 1.873 0.000) 6.395 1.231 ( 1.902 0.938 0.000) 2.120 1.262 ( 7.233 -3.944 0.000) 8.239 1.346 ( -1.978 -0.671 0.000) 2.089 1.399 ( -2.684 -1.508 0.000) 3.079 1.580 ( -6.576 -0.469 0.000) 6.592 1.583 ( -3.050 -0.989 0.000) 3.207 1.688 ( -6.080 1.731 0.000) 6.322 1.745 ( -6.779 -0.672 0.000) 6.812 1.807 ( -0.646 0.165 0.000) 0.667 1.851 ( -4.648 2.617 0.000) 5.334 1.881 ( -3.634 -2.319 0.000) 4.311 1.943 ( 0.639 -2.219 0.000) 2.309 2.084 ( -0.424 2.387 0.000) 2.425 2.141 ( -0.511 -0.381 0.000) 0.637 2.194 ( 1.433 1.153 0.000) 1.840 2.284 ( 0.838 -3.090 0.000) 3.201 2.398 ( 2.552 0.596 0.000) 2.620 2.421 ( -0.886 1.012 0.000) 1.345 2.468 ( 1.227 2.460 0.000) 2.749 2.605 ( -1.716 -2.682 0.000) 3.184 2.701 ( -2.196 2.129 0.000) 3.058 2.780 ( -3.368 -1.076 0.000) 3.535 2.884 ( -13.686 0.452 0.000) 13.693 2.922 ( -14.442 -1.072 0.000) 14.482 4.874 ( 6.177 0.562 0.000) 6.203 4.926 ( 4.672 -1.639 0.000) 4.951 8.230 ( 8.896 0.195 0.000) 8.898 8.238 ( 9.563 -0.069 0.000) 9.563 8.820 ( -8.548 0.436 0.000) 8.559 8.821 ( -7.972 0.703 0.000) 8.003 9.223 ( 1.911 -0.102 0.000) 1.914 9.242 ( 2.687 -1.153 0.000) 2.923 9.339 ( -0.002 2.104 0.000) 2.104 9.419 ( 0.522 -1.231 0.000) 1.337 9.570 ( -4.378 0.855 0.000) 4.461 9.612 ( -4.209 -0.744 0.000) 4.274 10.092 ( -0.172 0.172 0.000) 0.244 10.102 ( 0.475 -0.206 0.000) 0.518 10.114 ( -0.020 0.731 0.000) 0.732 10.179 ( -0.822 -1.994 0.000) 2.157 11.024 ( 0.352 1.294 0.000) 1.341 11.067 ( -0.705 -0.506 0.000) 0.868 ======================= Grid point 10 (8/72) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 4.144 1.228 0.000) 4.322 0.531 ( 1.618 2.319 0.000) 2.828 0.652 ( 0.846 4.095 0.000) 4.181 0.678 ( -1.769 6.597 0.000) 6.830 0.858 ( 5.089 -3.013 0.000) 5.914 0.881 ( 2.955 -3.110 0.000) 4.290 0.985 ( 6.059 -5.111 0.000) 7.926 1.050 ( -0.148 -4.960 0.000) 4.962 1.122 ( 4.432 2.580 0.000) 5.128 1.149 ( 2.099 2.331 0.000) 3.137 1.222 ( -1.211 3.113 0.000) 3.340 1.234 ( -2.737 3.347 0.000) 4.324 1.325 ( 0.957 -0.895 0.000) 1.310 1.336 ( 7.165 0.596 0.000) 7.189 1.361 ( 3.822 1.005 0.000) 3.952 1.440 ( 8.134 -1.107 0.000) 8.209 1.532 ( 0.401 -0.760 0.000) 0.859 1.537 ( -4.644 -1.231 0.000) 4.804 1.598 ( -2.763 2.022 0.000) 3.424 1.626 ( -4.220 1.712 0.000) 4.554 1.756 ( 0.593 -1.777 0.000) 1.873 1.804 ( -3.356 -3.200 0.000) 4.638 1.854 ( 1.631 0.285 0.000) 1.655 1.918 ( -3.819 -2.650 0.000) 4.648 2.062 ( -0.779 2.735 0.000) 2.844 2.096 ( -3.697 0.655 0.000) 3.754 2.219 ( 1.403 1.003 0.000) 1.724 2.254 ( -2.461 -0.271 0.000) 2.476 2.435 ( 3.289 0.963 0.000) 3.427 2.478 ( 5.887 -0.453 0.000) 5.905 2.534 ( 4.284 -0.256 0.000) 4.292 2.539 ( -5.604 -0.691 0.000) 5.647 2.650 ( -7.084 -0.322 0.000) 7.092 2.659 ( -11.516 -0.602 0.000) 11.531 2.686 ( -0.585 0.745 0.000) 0.947 2.718 ( -2.788 -0.579 0.000) 2.847 4.967 ( 3.127 0.168 0.000) 3.132 4.985 ( 1.255 -0.529 0.000) 1.362 8.422 ( 10.732 0.349 0.000) 10.738 8.439 ( 10.838 -0.233 0.000) 10.840 8.634 ( -10.509 0.527 0.000) 10.522 8.646 ( -10.041 0.126 0.000) 10.042 9.254 ( 1.189 -0.156 0.000) 1.199 9.268 ( -0.145 -0.867 0.000) 0.879 9.379 ( 4.104 1.642 0.000) 4.421 9.446 ( 1.449 -1.138 0.000) 1.842 9.481 ( -3.717 0.980 0.000) 3.844 9.527 ( -4.357 -0.822 0.000) 4.434 10.092 ( 0.214 0.403 0.000) 0.457 10.099 ( -0.460 0.445 0.000) 0.641 10.128 ( 1.208 -0.352 0.000) 1.258 10.155 ( -1.469 -1.078 0.000) 1.822 11.036 ( 0.790 0.494 0.000) 0.932 11.052 ( -0.818 -0.124 0.000) 0.827 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 -5.657 0.000) 5.657 0.348 ( 0.000 5.657 0.000) 5.657 0.461 ( 0.000 -5.308 0.000) 5.308 0.461 ( 0.000 5.308 0.000) 5.308 0.497 ( 0.000 -10.842 0.000) 10.842 0.497 ( 0.000 10.842 0.000) 10.842 0.768 ( 0.000 -14.042 0.000) 14.042 0.768 ( 0.000 14.042 0.000) 14.042 0.850 ( 0.000 -1.737 0.000) 1.737 0.850 ( 0.000 1.737 0.000) 1.737 1.093 ( 0.000 -1.296 0.000) 1.296 1.093 ( 0.000 1.296 0.000) 1.296 1.118 ( 0.000 -0.690 0.000) 0.690 1.118 ( 0.000 0.690 0.000) 0.690 1.434 ( 0.000 -5.354 0.000) 5.354 1.434 ( 0.000 5.354 0.000) 5.354 1.737 ( 0.000 -0.419 0.000) 0.419 1.737 ( 0.000 0.419 0.000) 0.419 1.824 ( 0.000 -5.854 0.000) 5.854 1.824 ( 0.000 5.854 0.000) 5.854 1.977 ( 0.000 -0.442 0.000) 0.442 1.977 ( 0.000 0.442 0.000) 0.442 2.060 ( 0.000 -3.339 0.000) 3.339 2.060 ( 0.000 3.339 0.000) 3.339 2.068 ( 0.000 -0.376 0.000) 0.376 2.068 ( 0.000 0.376 0.000) 0.376 2.112 ( 0.000 -1.452 0.000) 1.452 2.112 ( 0.000 1.452 0.000) 1.452 2.383 ( 0.000 -1.207 0.000) 1.207 2.383 ( 0.000 1.207 0.000) 1.207 2.586 ( 0.000 -2.674 0.000) 2.674 2.586 ( 0.000 2.674 0.000) 2.674 2.821 ( 0.000 -2.502 0.000) 2.502 2.821 ( 0.000 2.502 0.000) 2.502 3.230 ( 0.000 -1.131 0.000) 1.131 3.230 ( 0.000 1.131 0.000) 1.131 4.704 ( 0.000 -0.321 0.000) 0.321 4.704 ( 0.000 0.321 0.000) 0.321 8.040 ( 0.000 -0.329 0.000) 0.329 8.040 ( 0.000 0.329 0.000) 0.329 9.014 ( 0.000 -0.815 0.000) 0.815 9.014 ( 0.000 0.815 0.000) 0.815 9.174 ( 0.000 -0.050 0.000) 0.050 9.174 ( 0.000 0.050 0.000) 0.050 9.393 ( 0.000 -1.671 0.000) 1.671 9.393 ( 0.000 1.671 0.000) 1.671 9.690 ( 0.000 -0.811 0.000) 0.811 9.690 ( 0.000 0.811 0.000) 0.811 10.091 ( 0.000 -0.330 0.000) 0.330 10.091 ( 0.000 0.330 0.000) 0.330 10.121 ( 0.000 -0.182 0.000) 0.182 10.121 ( 0.000 0.182 0.000) 0.182 11.069 ( 0.000 -0.732 0.000) 0.732 11.069 ( 0.000 0.732 0.000) 0.732 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 5.446 -3.595 0.000) 6.526 0.469 ( 5.446 3.595 0.000) 6.526 0.501 ( 6.625 -5.921 0.000) 8.885 0.501 ( 6.625 5.921 0.000) 8.885 0.559 ( 6.696 -2.072 0.000) 7.009 0.559 ( 6.696 2.072 0.000) 7.009 0.791 ( 2.323 -3.782 0.000) 4.439 0.791 ( 2.323 3.782 0.000) 4.439 0.926 ( 7.770 -4.569 0.000) 9.013 0.926 ( 7.770 4.569 0.000) 9.013 1.127 ( 1.416 -1.694 0.000) 2.207 1.127 ( 1.416 1.694 0.000) 2.207 1.135 ( 3.761 -2.122 0.000) 4.318 1.135 ( 3.761 2.122 0.000) 4.318 1.404 ( -2.659 -3.533 0.000) 4.422 1.404 ( -2.659 3.533 0.000) 4.422 1.695 ( -5.123 -1.116 0.000) 5.243 1.695 ( -5.123 1.116 0.000) 5.243 1.822 ( 0.941 -3.435 0.000) 3.562 1.822 ( 0.941 3.435 0.000) 3.562 1.876 ( -8.208 -1.263 0.000) 8.305 1.876 ( -8.208 1.263 0.000) 8.305 1.980 ( -4.453 -0.179 0.000) 4.456 1.980 ( -4.453 0.179 0.000) 4.456 2.107 ( 1.656 -1.484 0.000) 2.224 2.107 ( 1.656 1.484 0.000) 2.224 2.179 ( 3.715 -1.860 0.000) 4.154 2.179 ( 3.715 1.860 0.000) 4.154 2.390 ( 0.791 -1.164 0.000) 1.407 2.390 ( 0.791 1.164 0.000) 1.407 2.570 ( -1.501 -3.064 0.000) 3.411 2.570 ( -1.501 3.064 0.000) 3.411 2.798 ( -2.216 -2.399 0.000) 3.266 2.798 ( -2.216 2.399 0.000) 3.266 3.136 ( -9.390 -1.159 0.000) 9.461 3.136 ( -9.390 1.159 0.000) 9.461 4.772 ( 5.995 -1.218 0.000) 6.117 4.772 ( 5.995 1.218 0.000) 6.117 8.092 ( 5.319 -0.136 0.000) 5.320 8.092 ( 5.319 0.136 0.000) 5.320 8.961 ( -5.198 -0.300 0.000) 5.207 8.961 ( -5.198 0.300 0.000) 5.207 9.188 ( 1.465 -0.117 0.000) 1.470 9.188 ( 1.465 0.117 0.000) 1.470 9.388 ( -0.487 -1.760 0.000) 1.826 9.388 ( -0.487 1.760 0.000) 1.826 9.661 ( -2.763 -0.983 0.000) 2.933 9.661 ( -2.763 0.983 0.000) 2.933 10.094 ( 0.142 -0.160 0.000) 0.214 10.094 ( 0.142 0.160 0.000) 0.214 10.132 ( 0.771 -1.105 0.000) 1.347 10.132 ( 0.771 1.105 0.000) 1.347 11.060 ( -0.656 -1.086 0.000) 1.269 11.060 ( -0.656 1.086 0.000) 1.269 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 1.904 -4.186 0.000) 4.599 0.512 ( 1.904 4.186 0.000) 4.599 0.665 ( 6.740 -5.257 0.000) 8.547 0.665 ( 6.740 5.257 0.000) 8.547 0.713 ( 8.036 -2.392 0.000) 8.385 0.713 ( 8.036 2.392 0.000) 8.385 0.856 ( 4.454 -5.225 0.000) 6.866 0.856 ( 4.454 5.225 0.000) 6.866 1.111 ( 7.755 -4.199 0.000) 8.819 1.111 ( 7.755 4.199 0.000) 8.819 1.181 ( 7.013 -2.292 0.000) 7.378 1.181 ( 7.013 2.292 0.000) 7.378 1.231 ( 5.313 -0.383 0.000) 5.327 1.231 ( 5.313 0.383 0.000) 5.327 1.354 ( -1.981 -1.855 0.000) 2.714 1.354 ( -1.981 1.855 0.000) 2.714 1.569 ( -6.518 -0.043 0.000) 6.519 1.569 ( -6.518 0.043 0.000) 6.519 1.727 ( -6.298 -1.456 0.000) 6.464 1.727 ( -6.298 1.456 0.000) 6.464 1.828 ( -2.949 -2.114 0.000) 3.628 1.828 ( -2.949 2.114 0.000) 3.628 1.901 ( -2.052 -2.007 0.000) 2.870 1.901 ( -2.052 2.007 0.000) 2.870 2.124 ( -0.152 -1.280 0.000) 1.289 2.124 ( -0.152 1.280 0.000) 1.289 2.228 ( 1.409 -2.140 0.000) 2.562 2.228 ( 1.409 2.140 0.000) 2.562 2.415 ( 1.819 -0.838 0.000) 2.003 2.415 ( 1.819 0.838 0.000) 2.003 2.539 ( -1.284 -3.444 0.000) 3.676 2.539 ( -1.284 3.444 0.000) 3.676 2.746 ( -2.947 -2.003 0.000) 3.563 2.746 ( -2.947 2.003 0.000) 3.563 2.899 ( -14.149 -0.952 0.000) 14.181 2.899 ( -14.149 0.952 0.000) 14.181 4.893 ( 5.797 -1.266 0.000) 5.934 4.893 ( 5.797 1.266 0.000) 5.934 8.235 ( 9.229 -0.224 0.000) 9.232 8.235 ( 9.229 0.224 0.000) 9.232 8.827 ( -8.485 -0.118 0.000) 8.486 8.827 ( -8.485 0.118 0.000) 8.486 9.225 ( 2.101 -0.433 0.000) 2.145 9.225 ( 2.101 0.433 0.000) 2.145 9.384 ( 0.415 -1.969 0.000) 2.012 9.384 ( 0.415 1.969 0.000) 2.012 9.592 ( -4.318 -1.088 0.000) 4.453 9.592 ( -4.318 1.088 0.000) 4.453 10.097 ( 0.199 -0.261 0.000) 0.328 10.097 ( 0.199 0.261 0.000) 0.328 10.139 ( -0.138 -1.568 0.000) 1.574 10.139 ( -0.138 1.568 0.000) 1.574 11.050 ( -0.354 -1.040 0.000) 1.098 11.050 ( -0.354 1.040 0.000) 1.098 ======================= Grid point 20 (12/72) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 1.043 -1.419 0.000) 1.761 0.543 ( 1.043 1.419 0.000) 1.761 0.744 ( 1.834 -2.700 0.000) 3.265 0.744 ( 1.834 2.700 0.000) 3.265 0.834 ( 3.916 -0.775 0.000) 3.992 0.834 ( 3.916 0.775 0.000) 3.992 0.939 ( 2.935 -3.187 0.000) 4.333 0.939 ( 2.935 3.187 0.000) 4.333 1.170 ( 1.148 -0.880 0.000) 1.447 1.170 ( 1.148 0.880 0.000) 1.447 1.286 ( 0.425 -2.319 0.000) 2.357 1.286 ( 0.425 2.319 0.000) 2.357 1.302 ( -1.913 -2.521 0.000) 3.165 1.302 ( -1.913 2.521 0.000) 3.165 1.405 ( 9.839 -2.142 0.000) 10.069 1.405 ( 9.839 2.142 0.000) 10.069 1.520 ( -0.187 -0.007 0.000) 0.187 1.520 ( -0.187 0.007 0.000) 0.187 1.646 ( -1.997 -1.270 0.000) 2.367 1.646 ( -1.997 1.270 0.000) 2.367 1.740 ( -2.666 -1.702 0.000) 3.163 1.740 ( -2.666 1.702 0.000) 3.163 1.873 ( -2.558 -1.542 0.000) 2.987 1.873 ( -2.558 1.542 0.000) 2.987 2.100 ( -1.664 -0.667 0.000) 1.793 2.100 ( -1.664 0.667 0.000) 1.793 2.241 ( 0.160 -0.943 0.000) 0.956 2.241 ( 0.160 0.943 0.000) 0.956 2.461 ( 2.824 -1.185 0.000) 3.063 2.461 ( 2.824 1.185 0.000) 3.063 2.529 ( 0.142 -0.000 0.000) 0.142 2.529 ( 0.142 0.000 0.000) 0.142 2.648 ( -8.970 -0.249 0.000) 8.973 2.648 ( -8.970 0.249 0.000) 8.973 2.703 ( -1.975 -0.787 0.000) 2.126 2.703 ( -1.975 0.787 0.000) 2.126 4.974 ( 2.289 -0.461 0.000) 2.335 4.974 ( 2.289 0.461 0.000) 2.335 8.431 ( 10.735 -0.435 0.000) 10.744 8.431 ( 10.735 0.435 0.000) 10.744 8.644 ( -10.298 -0.350 0.000) 10.304 8.644 ( -10.298 0.350 0.000) 10.304 9.254 ( 0.730 -0.315 0.000) 0.795 9.254 ( 0.730 0.315 0.000) 0.795 9.416 ( 2.849 -1.670 0.000) 3.303 9.416 ( 2.849 1.670 0.000) 3.303 9.505 ( -4.328 -1.182 0.000) 4.486 9.505 ( -4.328 1.182 0.000) 4.486 10.102 ( 0.280 -0.374 0.000) 0.467 10.102 ( 0.280 0.374 0.000) 0.467 10.131 ( -0.428 -0.866 0.000) 0.966 10.131 ( -0.428 0.866 0.000) 0.966 11.046 ( -0.077 -0.401 0.000) 0.409 11.046 ( -0.077 0.401 0.000) 0.409 ======================= Grid point 35 (13/72) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.077 ( 0.000 0.000 2.974) 2.974 0.231 ( 0.000 0.000 11.904) 11.904 0.339 ( 0.000 0.000 1.740) 1.740 0.395 ( 0.000 0.000 20.181) 20.181 0.491 ( 0.000 0.000 3.582) 3.582 0.619 ( 0.000 0.000 3.257) 3.257 0.860 ( 0.000 0.000 -0.597) 0.597 0.884 ( 0.000 0.000 1.048) 1.048 0.939 ( 0.000 0.000 1.682) 1.682 0.956 ( 0.000 0.000 2.732) 2.732 0.963 ( 0.000 0.000 4.517) 4.517 1.005 ( 0.000 0.000 1.018) 1.018 1.110 ( 0.000 0.000 2.057) 2.057 1.373 ( 0.000 0.000 3.223) 3.223 1.425 ( 0.000 0.000 -0.680) 0.680 1.511 ( 0.000 0.000 3.647) 3.647 1.660 ( 0.000 0.000 -4.479) 4.479 1.735 ( 0.000 0.000 0.424) 0.424 1.749 ( 0.000 0.000 -0.479) 0.479 1.823 ( 0.000 0.000 0.496) 0.496 1.906 ( 0.000 0.000 -4.746) 4.746 1.923 ( 0.000 0.000 -6.187) 6.187 1.956 ( 0.000 0.000 -3.916) 3.916 2.007 ( 0.000 0.000 -0.242) 0.242 2.066 ( 0.000 0.000 1.812) 1.812 2.162 ( 0.000 0.000 5.097) 5.097 2.170 ( 0.000 0.000 1.255) 1.255 2.184 ( 0.000 0.000 4.222) 4.222 2.351 ( 0.000 0.000 0.391) 0.391 2.401 ( 0.000 0.000 -1.216) 1.216 2.499 ( 0.000 0.000 -3.662) 3.662 2.688 ( 0.000 0.000 -2.130) 2.130 2.716 ( 0.000 0.000 1.918) 1.918 2.863 ( 0.000 0.000 -1.586) 1.586 3.198 ( 0.000 0.000 0.695) 0.695 3.267 ( 0.000 0.000 -0.289) 0.289 4.663 ( 0.000 0.000 -3.001) 3.001 4.700 ( 0.000 0.000 -1.664) 1.664 8.031 ( 0.000 0.000 0.251) 0.251 8.062 ( 0.000 0.000 1.373) 1.373 8.952 ( 0.000 0.000 -0.067) 0.067 8.955 ( 0.000 0.000 -3.574) 3.574 9.174 ( 0.000 0.000 -0.131) 0.131 9.183 ( 0.000 0.000 0.289) 0.289 9.454 ( 0.000 0.000 1.565) 1.565 9.550 ( 0.000 0.000 2.285) 2.285 9.668 ( 0.000 0.000 1.700) 1.700 9.883 ( 0.000 0.000 -0.087) 0.087 10.075 ( 0.000 0.000 -0.716) 0.716 10.089 ( 0.000 0.000 -0.936) 0.936 10.124 ( 0.000 0.000 0.569) 0.569 10.130 ( 0.000 0.000 0.407) 0.407 10.986 ( 0.000 0.000 0.311) 0.311 11.086 ( 0.000 0.000 -0.281) 0.281 ======================= Grid point 36 (14/72) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 4.992 0.000 7.374) 8.905 0.288 ( 5.534 0.000 8.494) 10.137 0.488 ( 10.379 0.000 0.333) 10.384 0.525 ( 17.688 0.000 4.640) 18.287 0.616 ( 9.819 0.000 4.920) 10.982 0.670 ( 3.912 0.000 2.282) 4.529 0.802 ( -2.016 0.000 2.529) 3.234 0.900 ( -2.667 0.000 1.670) 3.147 0.910 ( 1.985 0.000 0.938) 2.195 0.975 ( 3.779 0.000 0.544) 3.818 1.045 ( 3.496 0.000 1.913) 3.985 1.070 ( 6.810 0.000 2.856) 7.385 1.144 ( 2.254 0.000 0.152) 2.259 1.353 ( -0.892 0.000 5.435) 5.508 1.409 ( -1.669 0.000 -0.193) 1.681 1.489 ( -2.190 0.000 3.247) 3.916 1.626 ( -2.251 0.000 -1.161) 2.533 1.681 ( -3.330 0.000 2.440) 4.128 1.749 ( -7.141 0.000 -4.373) 8.374 1.760 ( 1.145 0.000 0.028) 1.145 1.851 ( -5.242 0.000 -5.925) 7.911 1.938 ( -4.229 0.000 0.789) 4.302 1.952 ( 2.969 0.000 -0.225) 2.978 1.981 ( 0.016 0.000 -2.907) 2.907 2.071 ( -1.032 0.000 0.133) 1.040 2.076 ( -3.326 0.000 3.393) 4.751 2.214 ( 2.164 0.000 2.299) 3.157 2.263 ( 4.528 0.000 1.055) 4.649 2.357 ( 0.151 0.000 -0.176) 0.232 2.405 ( 0.667 0.000 -1.181) 1.356 2.465 ( -2.584 0.000 -1.098) 2.807 2.678 ( -1.079 0.000 -1.786) 2.087 2.691 ( -2.139 0.000 1.227) 2.466 2.839 ( -2.262 0.000 -1.289) 2.604 3.111 ( -8.656 0.000 0.803) 8.693 3.173 ( -9.377 0.000 -0.151) 9.378 4.724 ( 5.042 0.000 -2.837) 5.785 4.784 ( 6.273 0.000 -5.724) 8.492 8.088 ( 5.780 0.000 0.222) 5.784 8.109 ( 4.818 0.000 1.295) 4.989 8.914 ( -4.140 0.000 -2.839) 5.020 8.916 ( -3.766 0.000 -0.025) 3.766 9.193 ( 1.061 0.000 0.384) 1.129 9.197 ( 2.427 0.000 -0.063) 2.427 9.434 ( -2.161 0.000 2.149) 3.048 9.465 ( -5.390 0.000 4.758) 7.190 9.643 ( -2.570 0.000 1.567) 3.010 9.748 ( -6.239 0.000 4.239) 7.543 10.086 ( 0.751 0.000 -0.363) 0.834 10.087 ( -0.207 0.000 -0.838) 0.863 10.120 ( -0.448 0.000 0.476) 0.654 10.194 ( 1.674 0.000 -2.532) 3.035 10.992 ( 0.549 0.000 0.201) 0.585 11.081 ( -0.483 0.000 -0.318) 0.578 ======================= Grid point 37 (15/72) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 6.669 0.000 3.273) 7.428 0.401 ( 7.165 0.000 5.584) 9.084 0.633 ( 3.631 0.000 2.252) 4.273 0.668 ( -3.061 0.000 2.151) 3.741 0.796 ( 8.990 0.000 0.065) 8.990 0.849 ( 5.583 0.000 3.927) 6.826 0.886 ( 8.800 0.000 0.121) 8.801 0.952 ( 15.615 0.000 -0.050) 15.615 0.977 ( 5.259 0.000 1.484) 5.465 1.069 ( 5.470 0.000 -0.475) 5.491 1.103 ( 2.018 0.000 3.301) 3.868 1.185 ( 4.102 0.000 0.553) 4.139 1.197 ( 3.818 0.000 0.226) 3.825 1.354 ( 0.832 0.000 2.928) 3.044 1.364 ( -2.752 0.000 1.026) 2.937 1.433 ( -3.444 0.000 2.301) 4.142 1.572 ( -4.891 0.000 -0.527) 4.919 1.606 ( -4.863 0.000 -4.520) 6.639 1.638 ( -1.338 0.000 3.183) 3.452 1.750 ( -3.621 0.000 -4.706) 5.938 1.800 ( 2.337 0.000 0.720) 2.445 1.817 ( -7.770 0.000 2.645) 8.208 1.935 ( -3.849 0.000 0.566) 3.890 2.010 ( 0.516 0.000 3.005) 3.049 2.046 ( -1.061 0.000 0.658) 1.248 2.064 ( 2.467 0.000 -4.721) 5.327 2.231 ( -1.077 0.000 1.955) 2.232 2.332 ( 2.676 0.000 -1.718) 3.180 2.335 ( -3.076 0.000 -2.275) 3.826 2.429 ( -0.133 0.000 2.478) 2.481 2.435 ( 2.305 0.000 -1.513) 2.758 2.645 ( -2.328 0.000 -0.576) 2.398 2.653 ( -1.422 0.000 -0.739) 1.602 2.785 ( -3.151 0.000 -0.710) 3.230 2.892 ( -12.986 0.000 1.265) 13.047 2.937 ( -13.944 0.000 0.301) 13.948 4.836 ( 5.891 0.000 -3.291) 6.748 4.890 ( 4.521 0.000 -5.180) 6.875 8.240 ( 8.579 0.000 1.079) 8.646 8.240 ( 9.668 0.000 0.156) 9.669 8.799 ( -7.673 0.000 -1.416) 7.803 8.810 ( -7.219 0.000 0.026) 7.219 9.220 ( 1.563 0.000 0.110) 1.567 9.264 ( 4.455 0.000 0.168) 4.458 9.357 ( -4.132 0.000 3.539) 5.440 9.430 ( 0.352 0.000 -0.180) 0.395 9.573 ( -4.590 0.000 1.254) 4.758 9.646 ( -5.058 0.000 2.294) 5.553 10.083 ( -0.127 0.000 -0.598) 0.612 10.105 ( 1.175 0.000 -0.202) 1.193 10.108 ( -0.738 0.000 0.244) 0.778 10.193 ( -1.130 0.000 -1.093) 1.572 11.006 ( 0.953 0.000 -0.055) 0.954 11.068 ( -0.869 0.000 -0.393) 0.954 ======================= Grid point 38 (16/72) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 5.132 0.000 2.275) 5.614 0.540 ( 6.494 0.000 3.249) 7.261 0.600 ( -3.860 0.000 2.194) 4.440 0.632 ( -2.834 0.000 2.422) 3.728 0.911 ( 4.305 0.000 0.531) 4.338 0.940 ( 2.419 0.000 1.252) 2.724 1.045 ( 7.112 0.000 -1.246) 7.221 1.101 ( 5.443 0.000 0.123) 5.444 1.110 ( 2.216 0.000 2.891) 3.643 1.158 ( 2.516 0.000 -0.538) 2.573 1.173 ( -2.779 0.000 1.314) 3.074 1.183 ( -3.400 0.000 0.176) 3.405 1.322 ( 12.987 0.000 1.824) 13.114 1.333 ( -0.217 0.000 0.103) 0.241 1.365 ( -3.288 0.000 0.783) 3.380 1.429 ( 7.479 0.000 -2.420) 7.861 1.491 ( -4.010 0.000 -2.733) 4.853 1.549 ( -2.455 0.000 0.316) 2.475 1.606 ( -2.148 0.000 1.189) 2.455 1.655 ( -7.796 0.000 3.681) 8.621 1.740 ( 3.064 0.000 -2.993) 4.284 1.822 ( -3.327 0.000 -1.211) 3.541 1.899 ( 3.431 0.000 3.053) 4.593 1.995 ( -4.540 0.000 2.192) 5.042 2.021 ( 2.599 0.000 1.563) 3.033 2.106 ( -2.718 0.000 1.730) 3.222 2.187 ( 0.650 0.000 -1.233) 1.394 2.255 ( -4.374 0.000 -0.548) 4.408 2.384 ( 3.351 0.000 -3.793) 5.061 2.455 ( -2.081 0.000 -4.742) 5.179 2.479 ( 5.285 0.000 -0.198) 5.289 2.607 ( 0.087 0.000 2.518) 2.520 2.611 ( -5.788 0.000 -3.244) 6.635 2.680 ( -7.454 0.000 2.121) 7.749 2.721 ( -4.306 0.000 1.865) 4.693 2.729 ( -2.720 0.000 0.656) 2.798 4.927 ( 3.137 0.000 -3.904) 5.008 4.947 ( 1.109 0.000 -4.438) 4.575 8.426 ( 10.445 0.000 0.683) 10.467 8.442 ( 10.907 0.000 0.093) 10.907 8.626 ( -10.064 0.000 -0.097) 10.064 8.644 ( -9.833 0.000 0.055) 9.833 9.250 ( 1.654 0.000 -0.290) 1.679 9.291 ( -2.727 0.000 0.678) 2.811 9.363 ( 5.625 0.000 0.510) 5.648 9.467 ( 3.370 0.000 0.280) 3.382 9.473 ( -5.676 0.000 0.885) 5.744 9.549 ( -4.895 0.000 1.214) 5.044 10.084 ( 0.281 0.000 -0.317) 0.424 10.094 ( -0.681 0.000 -0.036) 0.682 10.131 ( 1.562 0.000 -0.202) 1.575 10.164 ( -1.728 0.000 -0.426) 1.779 11.027 ( 1.139 0.000 -0.301) 1.178 11.049 ( -1.101 0.000 -0.416) 1.177 ======================= Grid point 42 (17/72) ======================= q-point: ( 0.00 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.188 ( 0.000 6.742 -0.528) 6.762 0.263 ( 0.000 7.596 5.455) 9.352 0.350 ( 0.000 0.231 -0.591) 0.635 0.489 ( 0.000 0.443 5.377) 5.395 0.601 ( 0.000 -1.985 4.278) 4.716 0.603 ( 0.000 13.157 14.508) 19.586 0.714 ( 0.000 -9.570 -0.177) 9.572 0.854 ( 0.000 -1.163 1.227) 1.690 0.920 ( 0.000 -2.652 2.187) 3.437 0.968 ( 0.000 2.461 3.331) 4.141 1.055 ( 0.000 3.166 1.198) 3.385 1.089 ( 0.000 5.594 3.833) 6.781 1.119 ( 0.000 0.358 1.884) 1.918 1.218 ( 0.000 -7.492 5.891) 9.531 1.416 ( 0.000 -0.403 1.164) 1.232 1.588 ( 0.000 -1.076 -0.689) 1.277 1.706 ( 0.000 0.353 -3.219) 3.238 1.733 ( 0.000 -0.075 0.140) 0.159 1.744 ( 0.000 -0.417 -0.320) 0.526 1.798 ( 0.000 2.049 -3.901) 4.406 1.906 ( 0.000 -0.000 -4.800) 4.800 1.916 ( 0.000 -0.486 -5.665) 5.686 1.934 ( 0.000 -0.560 -3.162) 3.211 2.006 ( 0.000 -0.585 -2.988) 3.045 2.084 ( 0.000 1.512 2.097) 2.585 2.150 ( 0.000 -1.054 4.510) 4.632 2.183 ( 0.000 0.312 3.890) 3.902 2.192 ( 0.000 0.525 3.112) 3.156 2.359 ( 0.000 0.699 0.175) 0.720 2.394 ( 0.000 -0.601 -0.982) 1.151 2.507 ( 0.000 1.494 -2.712) 3.096 2.633 ( 0.000 -3.263 -1.355) 3.533 2.764 ( 0.000 2.579 0.165) 2.584 2.850 ( 0.000 -1.190 -1.351) 1.800 3.209 ( 0.000 0.851 0.238) 0.883 3.255 ( 0.000 -1.026 -0.084) 1.030 4.669 ( 0.000 0.486 -2.803) 2.844 4.694 ( 0.000 -0.472 -1.858) 1.917 8.039 ( 0.000 0.607 0.440) 0.749 8.059 ( 0.000 -0.233 1.263) 1.284 8.952 ( 0.000 0.389 -3.161) 3.184 8.969 ( 0.000 0.298 -2.523) 2.541 9.177 ( 0.000 0.468 0.068) 0.473 9.192 ( 0.000 0.373 0.536) 0.653 9.447 ( 0.000 -0.415 2.385) 2.421 9.494 ( 0.000 -3.352 5.589) 6.516 9.685 ( 0.000 1.327 1.687) 2.146 9.786 ( 0.000 -4.502 4.547) 6.399 10.077 ( 0.000 0.179 -0.739) 0.760 10.087 ( 0.000 -0.180 -0.895) 0.912 10.125 ( 0.000 0.072 0.537) 0.542 10.129 ( 0.000 -0.076 0.421) 0.428 11.025 ( 0.000 2.020 -1.421) 2.470 11.079 ( 0.000 -0.654 -0.394) 0.764 ======================= Grid point 43 (18/72) ======================= q-point: ( 0.14 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 4.718 6.337 3.845) 8.787 0.391 ( 9.908 5.309 4.225) 12.008 0.502 ( 11.041 1.348 1.050) 11.172 0.564 ( 9.651 -0.399 0.367) 9.666 0.633 ( 6.306 1.024 4.450) 7.786 0.696 ( 4.871 -0.986 4.178) 6.492 0.729 ( 3.598 -3.384 3.864) 6.272 0.815 ( -2.759 1.178 3.390) 4.527 0.947 ( 3.463 -2.239 1.064) 4.258 1.025 ( 3.591 2.614 0.995) 4.552 1.058 ( 0.662 3.579 2.261) 4.285 1.115 ( 3.466 1.258 0.523) 3.724 1.163 ( 3.718 1.383 3.606) 5.361 1.259 ( 3.613 -4.868 5.710) 8.328 1.398 ( -1.756 -0.755 1.054) 2.183 1.515 ( -5.645 -1.427 1.707) 6.068 1.657 ( -3.592 1.508 -1.147) 4.061 1.689 ( -4.078 0.388 -0.827) 4.180 1.741 ( -4.255 0.595 -3.826) 5.752 1.777 ( -0.495 1.489 -1.313) 2.046 1.836 ( -5.627 -1.269 -5.140) 7.726 1.891 ( 0.390 -3.130 -0.563) 3.204 1.967 ( -0.943 1.924 -0.550) 2.212 2.014 ( 0.599 1.707 -2.690) 3.242 2.061 ( -1.710 -1.144 1.985) 2.859 2.068 ( -2.924 -0.515 1.096) 3.165 2.218 ( 2.005 0.512 2.685) 3.390 2.258 ( 3.310 -0.692 2.015) 3.936 2.365 ( 0.347 0.719 -0.081) 0.802 2.400 ( 0.641 -0.544 -0.940) 1.261 2.489 ( -1.552 2.232 -1.606) 3.157 2.621 ( -1.126 -3.146 -1.160) 3.537 2.741 ( -2.055 2.541 -0.076) 3.269 2.827 ( -2.225 -1.167 -1.160) 2.767 3.120 ( -8.914 0.697 0.573) 8.960 3.162 ( -9.318 -0.972 0.023) 9.369 4.728 ( 5.160 0.361 -2.878) 5.919 4.765 ( 6.023 -1.297 -4.058) 7.378 8.094 ( 5.551 0.440 0.425) 5.585 8.107 ( 4.927 -0.134 1.197) 5.072 8.915 ( -3.857 0.384 -2.650) 4.695 8.928 ( -4.189 0.374 -1.630) 4.510 9.192 ( 1.481 0.330 0.527) 1.606 9.207 ( 1.757 0.334 0.469) 1.849 9.425 ( -2.436 -0.597 3.164) 4.038 9.445 ( -3.211 -1.282 3.607) 4.996 9.657 ( -2.794 1.171 1.675) 3.462 9.725 ( -4.442 -1.724 3.577) 5.958 10.086 ( 0.517 0.021 -0.572) 0.771 10.088 ( 0.082 0.017 -0.681) 0.686 10.123 ( -0.239 0.302 0.432) 0.579 10.163 ( 1.734 -1.856 -0.741) 2.646 11.019 ( -0.248 1.833 -0.623) 1.951 11.074 ( -0.486 -0.661 -0.381) 0.905 ======================= Grid point 44 (19/72) ======================= q-point: ( 0.29 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 6.429 4.079 2.301) 7.954 0.509 ( 4.739 6.508 5.475) 9.736 0.645 ( 2.867 0.648 1.723) 3.407 0.714 ( 0.950 2.053 0.534) 2.325 0.755 ( 6.644 -3.890 1.041) 7.769 0.789 ( 4.465 -1.307 2.036) 5.078 0.854 ( 9.826 -3.992 3.091) 11.047 0.935 ( 13.458 -1.544 0.549) 13.557 1.039 ( 5.753 2.321 1.502) 6.383 1.067 ( 3.361 3.810 -0.525) 5.108 1.124 ( 4.311 1.774 0.212) 4.667 1.202 ( 6.226 -0.339 0.359) 6.245 1.249 ( 3.189 3.590 2.065) 5.227 1.310 ( 0.873 -2.090 2.828) 3.623 1.371 ( -0.300 -0.705 2.176) 2.307 1.422 ( -3.730 -1.528 2.087) 4.539 1.564 ( -5.863 -0.290 -0.765) 5.920 1.617 ( -3.038 -1.640 2.328) 4.164 1.624 ( -4.254 1.615 -4.130) 6.145 1.715 ( -4.893 -2.098 -4.020) 6.671 1.803 ( -0.390 0.726 0.212) 0.851 1.858 ( -3.982 1.539 1.391) 4.490 1.910 ( -3.463 -1.183 0.635) 3.714 1.980 ( -2.191 -1.899 3.545) 4.580 2.070 ( 0.966 1.219 -0.822) 1.759 2.075 ( 2.540 0.720 -3.868) 4.683 2.235 ( -0.703 0.472 1.782) 1.973 2.293 ( -0.201 -1.981 0.110) 1.994 2.366 ( 0.006 1.356 -2.434) 2.786 2.414 ( 0.678 -0.769 -0.928) 1.383 2.473 ( 0.683 2.665 0.475) 2.792 2.598 ( -1.159 -2.650 -0.741) 2.986 2.695 ( -2.569 2.135 -0.572) 3.389 2.773 ( -3.128 -1.110 -0.735) 3.399 2.896 ( -13.156 0.369 1.181) 13.214 2.927 ( -13.850 -0.858 0.539) 13.887 4.840 ( 5.832 0.424 -3.402) 6.765 4.877 ( 5.013 -1.052 -4.584) 6.874 8.241 ( 8.939 0.102 0.795) 8.975 8.242 ( 9.254 0.100 0.501) 9.268 8.804 ( -7.578 0.408 -1.406) 7.718 8.814 ( -7.490 0.227 -0.511) 7.511 9.224 ( 1.616 0.443 0.548) 1.763 9.259 ( 3.102 -0.617 0.880) 3.283 9.365 ( -2.519 0.827 2.270) 3.490 9.418 ( 0.149 -1.060 -0.012) 1.071 9.585 ( -4.623 0.979 1.364) 4.918 9.636 ( -4.925 -0.952 2.104) 5.440 10.086 ( -0.012 0.253 -0.546) 0.602 10.100 ( 0.613 -0.309 -0.242) 0.727 10.117 ( -0.252 0.694 0.176) 0.759 10.172 ( -0.556 -1.611 -0.610) 1.810 11.021 ( 0.401 1.141 -0.283) 1.242 11.062 ( -0.722 -0.530 -0.414) 0.986 ======================= Grid point 45 (20/72) ======================= q-point: ( 0.43 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 4.467 1.605 2.350) 5.297 0.569 ( 0.687 2.284 3.813) 4.497 0.671 ( 1.014 4.088 1.873) 4.610 0.695 ( -1.452 6.099 1.630) 6.478 0.867 ( 4.626 -3.359 1.061) 5.815 0.886 ( 3.081 -3.070 0.156) 4.352 1.014 ( 5.187 -5.014 2.672) 7.693 1.052 ( 1.029 -4.927 0.215) 5.038 1.114 ( 3.469 3.756 -0.706) 5.161 1.152 ( 1.237 1.554 0.108) 1.989 1.230 ( -1.322 2.969 0.027) 3.251 1.247 ( -0.778 3.368 1.292) 3.690 1.326 ( 1.669 -0.597 0.515) 1.846 1.335 ( 6.395 -0.031 0.492) 6.414 1.364 ( 0.411 0.228 0.354) 0.588 1.419 ( 8.150 -1.034 -1.949) 8.443 1.505 ( -3.176 1.216 -2.098) 3.996 1.544 ( -3.170 -0.475 0.355) 3.225 1.611 ( -0.091 0.256 1.425) 1.451 1.646 ( -4.478 -0.484 0.871) 4.588 1.730 ( 0.148 -0.425 -1.166) 1.250 1.805 ( -4.425 -1.804 -0.502) 4.805 1.889 ( 2.526 -0.349 3.051) 3.976 1.946 ( -2.295 -2.573 2.703) 4.381 2.070 ( 0.469 2.496 0.796) 2.661 2.112 ( -1.374 0.356 1.404) 1.996 2.203 ( -0.124 1.216 -1.117) 1.656 2.249 ( -3.298 -0.661 -0.818) 3.461 2.390 ( 2.656 0.620 -3.968) 4.815 2.438 ( 0.395 -1.225 -4.226) 4.418 2.496 ( 1.776 1.304 -0.500) 2.259 2.574 ( -2.041 -1.883 -0.351) 2.799 2.636 ( -3.860 1.167 0.066) 4.033 2.677 ( -7.135 -0.424 1.791) 7.369 2.717 ( -3.524 -0.229 1.593) 3.874 2.725 ( -3.052 -0.322 1.005) 3.229 4.928 ( 2.888 0.133 -3.929) 4.878 4.942 ( 1.486 -0.393 -4.292) 4.559 8.429 ( 10.436 0.258 0.589) 10.455 8.440 ( 10.735 -0.150 0.168) 10.738 8.632 ( -9.939 0.488 -0.133) 9.952 8.646 ( -9.853 0.050 -0.038) 9.853 9.250 ( 1.227 0.098 -0.081) 1.234 9.276 ( -1.295 -1.014 0.620) 1.758 9.383 ( 4.367 1.599 0.438) 4.671 9.451 ( 2.472 -1.172 0.449) 2.772 9.489 ( -4.529 1.066 0.760) 4.714 9.539 ( -4.900 -0.903 1.139) 5.111 10.089 ( 0.343 0.412 -0.316) 0.623 10.098 ( -0.552 0.336 -0.131) 0.659 10.127 ( 1.150 -0.274 -0.124) 1.189 10.152 ( -1.333 -0.960 -0.283) 1.667 11.032 ( 0.737 0.443 -0.367) 0.935 11.047 ( -0.807 -0.139 -0.435) 0.927 ======================= Grid point 49 (21/72) ======================= q-point: ( 0.00 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 -4.200 -2.364) 4.820 0.309 ( 0.000 4.200 -2.364) 4.820 0.482 ( 0.000 -11.301 -0.018) 11.301 0.482 ( 0.000 11.301 -0.018) 11.301 0.535 ( 0.000 -3.537 6.190) 7.129 0.535 ( 0.000 3.537 6.190) 7.129 0.866 ( 0.000 -2.016 1.606) 2.578 0.866 ( 0.000 2.016 1.606) 2.578 0.878 ( 0.000 -10.833 9.567) 14.453 0.878 ( 0.000 10.833 9.567) 14.453 1.108 ( 0.000 -1.549 1.474) 2.138 1.108 ( 0.000 1.549 1.474) 2.138 1.153 ( 0.000 -1.443 3.700) 3.972 1.153 ( 0.000 1.443 3.700) 3.972 1.466 ( 0.000 -5.820 2.176) 6.213 1.466 ( 0.000 5.820 2.176) 6.213 1.735 ( 0.000 -0.305 -0.155) 0.342 1.735 ( 0.000 0.305 -0.155) 0.342 1.773 ( 0.000 -3.855 -4.870) 6.211 1.773 ( 0.000 3.855 -4.870) 6.211 1.908 ( 0.000 -0.209 -5.039) 5.043 1.908 ( 0.000 0.209 -5.039) 5.043 1.972 ( 0.000 -2.559 -4.395) 5.086 1.972 ( 0.000 2.559 -4.395) 5.086 2.120 ( 0.000 -1.671 3.202) 3.612 2.120 ( 0.000 1.671 3.202) 3.612 2.191 ( 0.000 -0.409 4.353) 4.373 2.191 ( 0.000 0.409 4.353) 4.373 2.377 ( 0.000 -0.903 -0.400) 0.988 2.377 ( 0.000 0.903 -0.400) 0.988 2.562 ( 0.000 -3.279 -2.262) 3.984 2.562 ( 0.000 3.279 -2.262) 3.984 2.814 ( 0.000 -2.090 -0.743) 2.218 2.814 ( 0.000 2.090 -0.743) 2.218 3.230 ( 0.000 -1.132 0.141) 1.141 3.230 ( 0.000 1.132 0.141) 1.141 4.682 ( 0.000 -0.677 -2.328) 2.424 4.682 ( 0.000 0.677 -2.328) 2.424 8.051 ( 0.000 -0.500 0.927) 1.053 8.051 ( 0.000 0.500 0.927) 1.053 8.964 ( 0.000 -0.610 -3.259) 3.316 8.964 ( 0.000 0.610 -3.259) 3.316 9.190 ( 0.000 -0.536 0.639) 0.834 9.190 ( 0.000 0.536 0.639) 0.834 9.450 ( 0.000 -0.916 4.254) 4.352 9.450 ( 0.000 0.916 4.254) 4.352 9.721 ( 0.000 -2.119 2.757) 3.477 9.721 ( 0.000 2.119 2.757) 3.477 10.082 ( 0.000 -0.263 -0.806) 0.847 10.082 ( 0.000 0.263 -0.806) 0.847 10.127 ( 0.000 -0.124 0.469) 0.485 10.127 ( 0.000 0.124 0.469) 0.485 11.058 ( 0.000 -1.273 -0.807) 1.508 11.058 ( 0.000 1.273 -0.807) 1.508 ======================= Grid point 51 (22/72) ======================= q-point: ( 0.14 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 9.911 -5.856 0.997) 11.555 0.479 ( 9.911 5.856 0.997) 11.555 0.509 ( 5.358 -7.867 -0.320) 9.524 0.509 ( 5.358 7.867 -0.320) 9.524 0.584 ( 5.402 -3.498 4.220) 7.696 0.584 ( 5.402 3.498 4.220) 7.696 0.826 ( -0.738 -3.028 3.069) 4.374 0.826 ( -0.738 3.028 3.069) 4.374 0.974 ( 6.546 -6.155 4.713) 10.146 0.974 ( 6.546 6.155 4.713) 10.146 1.115 ( 0.946 -0.952 0.956) 1.647 1.115 ( 0.946 0.952 0.956) 1.647 1.201 ( 4.495 -2.341 4.533) 6.800 1.201 ( 4.495 2.341 4.533) 6.800 1.430 ( -3.240 -4.283 1.802) 5.665 1.430 ( -3.240 4.283 1.802) 5.665 1.683 ( -4.588 -0.768 -1.061) 4.771 1.683 ( -4.588 0.768 -1.061) 4.771 1.778 ( -2.887 -2.125 -4.972) 6.129 1.778 ( -2.887 2.125 -4.972) 6.129 1.835 ( -2.413 -1.928 -1.674) 3.513 1.835 ( -2.413 1.928 -1.674) 3.513 2.016 ( 0.841 -2.158 -2.108) 3.132 2.016 ( 0.841 2.158 -2.108) 3.132 2.052 ( -3.045 -0.970 1.440) 3.505 2.052 ( -3.045 0.970 1.440) 3.505 2.236 ( 2.248 -1.129 2.937) 3.867 2.236 ( 2.248 1.129 2.937) 3.867 2.384 ( 0.575 -0.917 -0.421) 1.162 2.384 ( 0.575 0.917 -0.421) 1.162 2.551 ( -0.964 -3.353 -1.783) 3.918 2.551 ( -0.964 3.353 -1.783) 3.918 2.791 ( -2.182 -2.088 -0.698) 3.100 2.791 ( -2.182 2.088 -0.698) 3.100 3.139 ( -9.177 -1.051 0.334) 9.243 3.139 ( -9.177 1.051 0.334) 9.243 4.741 ( 5.427 -0.882 -3.035) 6.280 4.741 ( 5.427 0.882 -3.035) 6.280 8.102 ( 5.208 -0.337 0.864) 5.289 8.102 ( 5.208 0.337 0.864) 5.289 8.926 ( -3.982 -0.471 -2.570) 4.763 8.926 ( -3.982 0.471 -2.570) 4.763 9.204 ( 1.490 -0.560 0.919) 1.838 9.204 ( 1.490 0.560 0.919) 1.838 9.424 ( -2.193 -0.581 3.024) 3.780 9.424 ( -2.193 0.581 3.024) 3.780 9.688 ( -3.175 -1.668 2.378) 4.303 9.688 ( -3.175 1.668 2.378) 4.303 10.087 ( 0.331 -0.070 -0.650) 0.733 10.087 ( 0.331 0.070 -0.650) 0.733 10.134 ( 0.530 -0.856 0.207) 1.028 10.134 ( 0.530 0.856 0.207) 1.028 11.053 ( -0.445 -1.310 -0.608) 1.512 11.053 ( -0.445 1.310 -0.608) 1.512 ======================= Grid point 53 (23/72) ======================= q-point: ( 0.29 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.314 -5.843 2.295) 6.691 0.540 ( 2.314 5.843 2.295) 6.691 0.678 ( 7.245 -4.205 2.046) 8.623 0.678 ( 7.245 4.205 2.046) 8.623 0.743 ( 6.419 -1.385 2.414) 6.996 0.743 ( 6.419 1.385 2.414) 6.996 0.861 ( 5.498 -4.214 0.563) 6.950 0.861 ( 5.498 4.214 0.563) 6.950 1.127 ( 8.153 -2.803 0.362) 8.630 1.127 ( 8.153 2.803 0.362) 8.630 1.146 ( 3.656 -2.673 0.429) 4.549 1.146 ( 3.656 2.673 0.429) 4.549 1.296 ( 3.522 -0.748 3.506) 5.025 1.296 ( 3.522 0.748 3.506) 5.025 1.370 ( -1.931 -2.130 1.492) 3.240 1.370 ( -1.931 2.131 1.492) 3.240 1.578 ( -5.319 -1.554 1.141) 5.658 1.578 ( -5.319 1.554 1.141) 5.658 1.669 ( -4.890 -2.278 -4.652) 7.124 1.669 ( -4.890 2.278 -4.652) 7.124 1.834 ( -1.495 -2.056 -0.139) 2.546 1.834 ( -1.495 2.056 -0.139) 2.546 1.936 ( -4.093 -2.196 2.866) 5.458 1.936 ( -4.093 2.196 2.866) 5.458 2.084 ( 2.269 -0.042 -2.557) 3.418 2.084 ( 2.269 0.042 -2.557) 3.418 2.255 ( -0.339 -1.463 1.368) 2.032 2.255 ( -0.339 1.463 1.368) 2.032 2.393 ( 0.362 -1.195 -1.786) 2.179 2.393 ( 0.362 1.195 -1.786) 2.179 2.536 ( -0.306 -3.075 -0.416) 3.119 2.536 ( -0.306 3.075 -0.416) 3.119 2.740 ( -3.033 -1.950 -0.666) 3.667 2.740 ( -3.033 1.950 -0.666) 3.667 2.908 ( -13.525 -0.780 0.946) 13.580 2.908 ( -13.525 0.780 0.946) 13.580 4.854 ( 5.588 -0.917 -3.788) 6.813 4.854 ( 5.588 0.917 -3.788) 6.813 8.243 ( 9.071 -0.060 0.675) 9.096 8.243 ( 9.071 0.060 0.675) 9.096 8.813 ( -7.580 -0.336 -1.188) 7.680 8.813 ( -7.580 0.336 -1.188) 7.680 9.240 ( 1.804 -0.972 1.210) 2.379 9.240 ( 1.804 0.972 1.210) 2.379 9.390 ( -0.593 -1.430 0.652) 1.679 9.390 ( -0.593 1.430 0.652) 1.679 9.610 ( -4.730 -1.322 1.698) 5.196 9.610 ( -4.730 1.322 1.698) 5.196 10.093 ( 0.294 -0.357 -0.405) 0.615 10.093 ( 0.294 0.357 -0.405) 0.615 10.138 ( -0.184 -1.370 -0.040) 1.383 10.138 ( -0.184 1.370 -0.040) 1.383 11.045 ( -0.300 -1.040 -0.439) 1.168 11.045 ( -0.300 1.040 -0.439) 1.168 ======================= Grid point 55 (24/72) ======================= q-point: ( 0.43 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 1.169 -1.826 3.065) 3.755 0.576 ( 1.169 1.826 3.065) 3.755 0.766 ( 1.297 -2.607 2.092) 3.586 0.766 ( 1.297 2.607 2.092) 3.586 0.832 ( 4.324 -1.313 -0.127) 4.521 0.832 ( 4.324 1.313 -0.127) 4.521 0.959 ( 2.398 -1.881 1.841) 3.560 0.959 ( 2.398 1.881 1.841) 3.560 1.169 ( 1.056 -0.793 -0.319) 1.358 1.169 ( 1.056 0.793 -0.319) 1.358 1.290 ( -0.900 -2.299 -0.578) 2.536 1.290 ( -0.900 2.299 -0.578) 2.536 1.306 ( 0.301 -1.965 1.528) 2.507 1.306 ( 0.301 1.965 1.528) 2.507 1.388 ( 8.399 -1.620 -1.107) 8.626 1.388 ( 8.399 1.620 -1.107) 8.626 1.529 ( -2.681 -0.925 0.058) 2.837 1.529 ( -2.681 0.925 0.058) 2.837 1.626 ( 0.079 -1.363 -0.811) 1.588 1.626 ( 0.079 1.363 -0.811) 1.588 1.753 ( -3.533 -2.466 0.713) 4.367 1.753 ( -3.533 2.466 0.713) 4.367 1.901 ( -0.996 -1.458 2.781) 3.294 1.901 ( -0.996 1.458 2.781) 3.294 2.109 ( 0.216 -0.947 0.791) 1.253 2.109 ( 0.216 0.947 0.791) 1.253 2.229 ( -1.605 -1.134 -1.043) 2.225 2.229 ( -1.605 1.134 -1.043) 2.225 2.410 ( 1.578 -1.218 -4.185) 4.635 2.410 ( 1.578 1.218 -4.185) 4.635 2.532 ( -0.884 -1.972 -0.351) 2.189 2.532 ( -0.884 1.972 -0.351) 2.189 2.660 ( -5.343 -1.089 0.979) 5.540 2.660 ( -5.343 1.089 0.979) 5.540 2.718 ( -3.290 -0.275 1.359) 3.570 2.718 ( -3.290 0.275 1.359) 3.570 4.933 ( 2.247 -0.354 -4.051) 4.646 4.933 ( 2.247 0.354 -4.051) 4.646 8.435 ( 10.499 -0.310 0.368) 10.510 8.435 ( 10.499 0.310 0.368) 10.510 8.643 ( -9.842 -0.363 -0.147) 9.850 8.643 ( -9.842 0.363 -0.147) 9.850 9.258 ( 0.157 -0.635 0.333) 0.734 9.258 ( 0.157 0.635 0.333) 0.734 9.420 ( 3.375 -1.687 0.405) 3.795 9.420 ( 3.375 1.687 0.405) 3.795 9.515 ( -4.866 -1.304 0.947) 5.126 9.515 ( -4.866 1.304 0.947) 5.126 10.099 ( 0.284 -0.389 -0.318) 0.577 10.099 ( 0.284 0.389 -0.318) 0.577 10.131 ( -0.401 -0.786 -0.049) 0.884 10.131 ( -0.401 0.786 -0.049) 0.884 11.042 ( -0.083 -0.388 -0.441) 0.593 11.042 ( -0.083 0.388 -0.441) 0.593 ======================= Grid point 70 (25/72) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.130 ( 0.000 0.000 3.236) 3.236 0.383 ( 0.000 0.000 3.088) 3.088 0.456 ( 0.000 0.000 11.161) 11.161 0.609 ( 0.000 0.000 8.055) 8.055 0.701 ( 0.000 0.000 4.906) 4.906 0.771 ( 0.000 0.000 18.395) 18.395 0.855 ( 0.000 0.000 -0.122) 0.122 0.916 ( 0.000 0.000 2.250) 2.250 0.963 ( 0.000 0.000 0.658) 0.658 1.026 ( 0.000 0.000 4.311) 4.311 1.033 ( 0.000 0.000 1.837) 1.837 1.053 ( 0.000 0.000 4.450) 4.450 1.153 ( 0.000 0.000 2.108) 2.108 1.432 ( 0.000 0.000 1.398) 1.398 1.457 ( 0.000 0.000 4.673) 4.673 1.584 ( 0.000 0.000 -2.853) 2.853 1.596 ( 0.000 0.000 4.757) 4.757 1.734 ( 0.000 0.000 -1.272) 1.272 1.746 ( 0.000 0.000 0.634) 0.634 1.799 ( 0.000 0.000 -2.277) 2.277 1.808 ( 0.000 0.000 -5.219) 5.219 1.816 ( 0.000 0.000 -4.235) 4.235 1.869 ( 0.000 0.000 -4.594) 4.594 2.019 ( 0.000 0.000 0.696) 0.696 2.076 ( 0.000 0.000 -0.785) 0.785 2.189 ( 0.000 0.000 0.587) 0.587 2.231 ( 0.000 0.000 1.098) 1.098 2.274 ( 0.000 0.000 5.005) 5.005 2.367 ( 0.000 0.000 1.219) 1.219 2.384 ( 0.000 0.000 0.312) 0.312 2.432 ( 0.000 0.000 -2.829) 2.829 2.627 ( 0.000 0.000 -4.188) 4.188 2.736 ( 0.000 0.000 -0.274) 0.274 2.821 ( 0.000 0.000 -2.433) 2.433 3.216 ( 0.000 0.000 1.187) 1.187 3.263 ( 0.000 0.000 -0.037) 0.037 4.588 ( 0.000 0.000 -4.545) 4.545 4.647 ( 0.000 0.000 -3.738) 3.738 8.038 ( 0.000 0.000 0.473) 0.473 8.087 ( 0.000 0.000 0.903) 0.903 8.893 ( 0.000 0.000 -2.264) 2.264 8.951 ( 0.000 0.000 -0.044) 0.044 9.174 ( 0.000 0.000 0.224) 0.224 9.190 ( 0.000 0.000 0.541) 0.541 9.490 ( 0.000 0.000 1.998) 1.998 9.591 ( 0.000 0.000 1.595) 1.595 9.705 ( 0.000 0.000 1.828) 1.828 9.880 ( 0.000 0.000 -0.217) 0.217 10.060 ( 0.000 0.000 -0.837) 0.837 10.069 ( 0.000 0.000 -1.063) 1.063 10.134 ( 0.000 0.000 0.462) 0.462 10.138 ( 0.000 0.000 0.317) 0.317 10.995 ( 0.000 0.000 0.551) 0.551 11.080 ( 0.000 0.000 -0.268) 0.268 ======================= Grid point 71 (26/72) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 14.490 0.000 1.984) 14.626 0.450 ( 0.385 0.000 9.509) 9.517 0.541 ( 13.524 0.000 2.208) 13.703 0.588 ( 0.420 0.000 6.662) 6.675 0.726 ( 1.428 0.000 3.167) 3.474 0.829 ( 5.144 0.000 13.027) 14.006 0.864 ( 0.799 0.000 3.587) 3.675 0.925 ( 1.866 0.000 0.788) 2.026 0.933 ( -2.231 0.000 1.570) 2.728 1.007 ( 1.039 0.000 2.653) 2.849 1.093 ( 5.682 0.000 3.402) 6.623 1.130 ( 4.632 0.000 3.061) 5.552 1.161 ( 0.503 0.000 1.281) 1.376 1.422 ( -1.043 0.000 1.506) 1.832 1.445 ( -1.229 0.000 3.931) 4.119 1.560 ( -3.077 0.000 3.498) 4.659 1.579 ( -0.638 0.000 -2.331) 2.416 1.674 ( -7.311 0.000 -2.967) 7.890 1.736 ( -2.028 0.000 2.446) 3.177 1.740 ( -5.091 0.000 -5.117) 7.218 1.767 ( 2.784 0.000 0.856) 2.913 1.885 ( 2.212 0.000 -4.550) 5.060 1.900 ( 1.643 0.000 -4.682) 4.962 1.957 ( -2.355 0.000 0.628) 2.437 2.126 ( 1.154 0.000 2.748) 2.981 2.130 ( -3.886 0.000 1.782) 4.275 2.237 ( -2.023 0.000 1.327) 2.420 2.265 ( 1.405 0.000 -1.623) 2.147 2.356 ( -1.704 0.000 -0.067) 1.705 2.393 ( 0.995 0.000 0.583) 1.154 2.447 ( 1.401 0.000 -0.303) 1.433 2.626 ( -0.079 0.000 -3.546) 3.547 2.706 ( -2.924 0.000 0.009) 2.924 2.802 ( -1.815 0.000 -2.394) 3.005 3.133 ( -8.375 0.000 1.319) 8.479 3.172 ( -9.072 0.000 0.147) 9.073 4.641 ( 4.794 0.000 -5.341) 7.177 4.688 ( 3.971 0.000 -4.750) 6.191 8.094 ( 5.696 0.000 0.411) 5.711 8.133 ( 4.691 0.000 0.871) 4.771 8.861 ( -3.234 0.000 -2.044) 3.825 8.916 ( -3.711 0.000 -0.023) 3.711 9.199 ( 2.573 0.000 0.278) 2.588 9.205 ( 1.432 0.000 0.834) 1.658 9.463 ( -2.409 0.000 1.320) 2.747 9.533 ( -5.521 0.000 2.188) 5.938 9.677 ( -2.822 0.000 1.711) 3.300 9.805 ( -5.836 0.000 1.666) 6.069 10.069 ( -0.010 0.000 -0.951) 0.951 10.075 ( 1.110 0.000 -0.726) 1.327 10.128 ( -0.615 0.000 0.383) 0.724 10.161 ( 1.362 0.000 -0.991) 1.684 10.997 ( 0.269 0.000 0.374) 0.460 11.074 ( -0.601 0.000 -0.359) 0.700 ======================= Grid point 72 (27/72) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 4.074 0.000 6.267) 7.475 0.535 ( 3.880 0.000 7.727) 8.646 0.671 ( 4.939 0.000 1.407) 5.136 0.717 ( -2.308 0.000 2.617) 3.489 0.799 ( 9.489 0.000 -0.035) 9.489 0.908 ( 4.512 0.000 2.175) 5.009 0.911 ( 1.732 0.000 0.430) 1.784 0.999 ( 13.041 0.000 6.193) 14.437 1.006 ( 5.731 0.000 1.369) 5.892 1.061 ( 4.155 0.000 -0.049) 4.155 1.145 ( -0.208 0.000 1.585) 1.599 1.198 ( 1.803 0.000 0.769) 1.960 1.251 ( 8.515 0.000 4.470) 9.617 1.387 ( -2.630 0.000 1.267) 2.920 1.404 ( -3.871 0.000 2.404) 4.557 1.488 ( -4.620 0.000 2.935) 5.473 1.504 ( -6.447 0.000 -4.422) 7.818 1.582 ( -1.190 0.000 0.222) 1.210 1.654 ( -2.448 0.000 -4.761) 5.354 1.693 ( -2.712 0.000 1.902) 3.312 1.828 ( 2.636 0.000 1.687) 3.129 1.849 ( -4.654 0.000 0.644) 4.698 1.912 ( -0.118 0.000 -1.832) 1.836 1.995 ( 4.150 0.000 -1.853) 4.545 2.069 ( -2.101 0.000 1.068) 2.357 2.091 ( -2.160 0.000 4.915) 5.369 2.237 ( 0.471 0.000 -1.535) 1.606 2.277 ( 0.251 0.000 -4.010) 4.018 2.301 ( -3.922 0.000 -0.654) 3.976 2.411 ( 0.157 0.000 -0.616) 0.635 2.467 ( 0.380 0.000 1.217) 1.275 2.624 ( -0.004 0.000 -1.668) 1.668 2.638 ( -3.886 0.000 -0.759) 3.960 2.761 ( -2.231 0.000 -1.742) 2.830 2.923 ( -12.265 0.000 1.764) 12.392 2.949 ( -12.758 0.000 0.862) 12.787 4.743 ( 5.249 0.000 -6.084) 8.035 4.775 ( 4.352 0.000 -6.293) 7.651 8.244 ( 9.554 0.000 0.268) 9.558 8.260 ( 8.298 0.000 0.737) 8.331 8.770 ( -6.291 0.000 -1.360) 6.436 8.810 ( -7.184 0.000 0.002) 7.184 9.234 ( 1.184 0.000 1.236) 1.712 9.270 ( 4.761 0.000 0.467) 4.784 9.402 ( -5.819 0.000 0.274) 5.825 9.437 ( -0.871 0.000 1.551) 1.779 9.601 ( -4.958 0.000 1.431) 5.160 9.690 ( -6.014 0.000 1.917) 6.312 10.070 ( 0.164 0.000 -0.687) 0.706 10.098 ( 1.259 0.000 -0.522) 1.363 10.112 ( -1.003 0.000 0.179) 1.019 10.170 ( -0.406 0.000 -1.180) 1.248 11.005 ( 0.573 0.000 -0.044) 0.575 11.058 ( -0.987 0.000 -0.543) 1.126 ======================= Grid point 73 (28/72) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 4.327 0.000 4.275) 6.083 0.622 ( 4.687 0.000 4.940) 6.810 0.657 ( -3.638 0.000 3.428) 4.999 0.689 ( -1.937 0.000 3.247) 3.781 0.920 ( 4.356 0.000 0.188) 4.361 0.959 ( 1.084 0.000 0.362) 1.143 1.026 ( 6.762 0.000 -0.406) 6.774 1.098 ( 1.827 0.000 -0.325) 1.856 1.140 ( 2.337 0.000 -0.211) 2.347 1.143 ( 3.507 0.000 -0.914) 3.624 1.189 ( -1.954 0.000 0.234) 1.968 1.217 ( -2.508 0.000 2.996) 3.907 1.340 ( -1.023 0.000 0.781) 1.288 1.363 ( 9.239 0.000 0.469) 9.251 1.387 ( -5.085 0.000 1.558) 5.319 1.392 ( 5.317 0.000 -0.242) 5.323 1.449 ( -0.987 0.000 -1.151) 1.517 1.566 ( -3.264 0.000 1.889) 3.771 1.631 ( -1.102 0.000 1.409) 1.789 1.680 ( 4.761 0.000 -3.035) 5.646 1.721 ( -7.446 0.000 3.180) 8.097 1.792 ( -5.549 0.000 -1.868) 5.855 1.964 ( 4.785 0.000 3.510) 5.935 2.036 ( -2.198 0.000 1.445) 2.631 2.065 ( 4.274 0.000 2.681) 5.045 2.131 ( 4.815 0.000 0.174) 4.819 2.185 ( -6.004 0.000 1.494) 6.187 2.227 ( -3.572 0.000 -2.110) 4.149 2.295 ( 2.323 0.000 -4.959) 5.476 2.371 ( -4.346 0.000 -3.500) 5.581 2.478 ( 1.828 0.000 0.044) 1.828 2.553 ( -5.142 0.000 -2.399) 5.674 2.639 ( 2.025 0.000 0.789) 2.174 2.722 ( -7.340 0.000 1.935) 7.591 2.729 ( -0.689 0.000 -0.108) 0.697 2.761 ( -5.163 0.000 1.548) 5.390 4.822 ( 2.585 0.000 -6.648) 7.133 4.834 ( 1.404 0.000 -6.834) 6.977 8.438 ( 9.848 0.000 0.389) 9.855 8.444 ( 10.822 0.000 0.124) 10.823 8.622 ( -8.922 0.000 -0.358) 8.929 8.645 ( -9.790 0.000 0.037) 9.790 9.251 ( 1.162 0.000 0.446) 1.244 9.299 ( -4.052 0.000 0.121) 4.054 9.375 ( 6.005 0.000 0.759) 6.053 9.476 ( 4.153 0.000 0.634) 4.201 9.493 ( -6.071 0.000 1.095) 6.169 9.575 ( -5.820 0.000 1.300) 5.964 10.077 ( 0.585 0.000 -0.382) 0.698 10.092 ( -0.975 0.000 -0.088) 0.979 10.124 ( 1.437 0.000 -0.556) 1.541 10.151 ( -1.324 0.000 -0.802) 1.547 11.019 ( 0.878 0.000 -0.446) 0.985 11.038 ( -1.062 0.000 -0.622) 1.231 ======================= Grid point 77 (29/72) ======================= q-point: ( 0.00 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 4.687 1.718) 4.992 0.361 ( 0.000 -2.122 2.095) 2.982 0.431 ( 0.000 0.562 10.197) 10.212 0.626 ( 0.000 1.661 8.263) 8.428 0.706 ( 0.000 -0.155 6.139) 6.141 0.718 ( 0.000 -9.147 1.109) 9.214 0.889 ( 0.000 -1.077 2.286) 2.526 0.902 ( 0.000 9.425 15.275) 17.949 0.976 ( 0.000 -3.207 3.386) 4.663 1.039 ( 0.000 5.533 3.352) 6.469 1.088 ( 0.000 3.075 2.099) 3.723 1.159 ( 0.000 0.105 2.030) 2.032 1.168 ( 0.000 6.939 3.569) 7.803 1.347 ( 0.000 -5.886 6.416) 8.707 1.444 ( 0.000 -1.376 2.359) 2.731 1.590 ( 0.000 -3.009 -0.149) 3.013 1.596 ( 0.000 2.227 -4.271) 4.817 1.725 ( 0.000 -0.363 -1.329) 1.378 1.743 ( 0.000 -0.608 0.229) 0.650 1.762 ( 0.000 -3.552 -3.300) 4.849 1.806 ( 0.000 0.203 -5.105) 5.109 1.820 ( 0.000 0.024 -3.793) 3.793 1.876 ( 0.000 1.597 -1.696) 2.329 1.985 ( 0.000 -2.434 0.622) 2.512 2.101 ( 0.000 2.150 -0.530) 2.215 2.208 ( 0.000 -1.950 0.790) 2.104 2.224 ( 0.000 2.358 0.979) 2.553 2.273 ( 0.000 -0.168 4.523) 4.526 2.371 ( 0.000 0.355 1.135) 1.189 2.383 ( 0.000 -0.112 0.462) 0.476 2.449 ( 0.000 1.728 -2.784) 3.276 2.584 ( 0.000 -3.360 -3.652) 4.963 2.759 ( 0.000 1.572 -1.021) 1.874 2.813 ( 0.000 -0.761 -2.250) 2.376 3.223 ( 0.000 0.562 1.014) 1.160 3.255 ( 0.000 -0.691 0.201) 0.720 4.597 ( 0.000 0.774 -4.425) 4.492 4.638 ( 0.000 -0.753 -3.855) 3.928 8.047 ( 0.000 0.812 0.424) 0.915 8.082 ( 0.000 -0.490 0.777) 0.919 8.898 ( 0.000 0.593 -1.923) 2.013 8.944 ( 0.000 -0.804 -0.534) 0.965 9.180 ( 0.000 0.689 0.352) 0.773 9.199 ( 0.000 0.396 0.322) 0.510 9.494 ( 0.000 0.526 2.286) 2.346 9.564 ( 0.000 -2.157 2.224) 3.098 9.724 ( 0.000 1.675 1.915) 2.544 9.839 ( 0.000 -3.157 1.315) 3.420 10.061 ( 0.000 0.132 -0.869) 0.879 10.068 ( 0.000 -0.122 -1.030) 1.037 10.135 ( 0.000 0.033 0.440) 0.441 10.137 ( 0.000 -0.047 0.339) 0.343 11.013 ( 0.000 1.471 0.007) 1.471 11.071 ( 0.000 -0.815 -0.335) 0.881 ======================= Grid point 78 (30/72) ======================= q-point: ( 0.14 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 7.734 1.998 3.153) 8.588 0.454 ( 9.777 1.565 4.948) 11.069 0.531 ( 13.132 -1.088 1.219) 13.233 0.636 ( 0.912 2.798 7.231) 7.807 0.703 ( 1.126 -4.174 2.638) 5.065 0.764 ( 3.614 -4.145 4.930) 7.386 0.856 ( -0.906 -0.029 5.008) 5.090 0.927 ( -0.091 3.377 8.189) 8.858 0.987 ( 2.894 0.301 3.456) 4.518 1.057 ( 1.188 4.560 1.990) 5.115 1.118 ( 1.542 3.378 3.850) 5.349 1.144 ( 2.227 0.668 2.517) 3.427 1.225 ( 3.368 4.492 1.987) 5.955 1.365 ( 1.047 -3.891 4.445) 5.999 1.432 ( -0.931 -1.719 2.974) 3.559 1.539 ( -4.132 -2.952 0.660) 5.121 1.587 ( -0.989 1.383 -3.830) 4.190 1.679 ( -6.605 0.235 -2.562) 7.088 1.704 ( -2.587 -1.788 -1.113) 3.336 1.733 ( -3.610 -1.258 -0.964) 3.942 1.779 ( 0.728 0.936 -0.646) 1.350 1.850 ( 2.254 -2.694 -4.195) 5.471 1.917 ( 1.418 1.635 -2.761) 3.508 1.969 ( -0.156 0.391 -0.547) 0.690 2.100 ( -0.951 -0.454 1.662) 1.968 2.140 ( -3.834 -0.588 3.438) 5.184 2.247 ( -1.055 0.830 0.608) 1.473 2.267 ( 0.752 0.073 -1.050) 1.294 2.368 ( -1.035 1.000 0.254) 1.462 2.394 ( 1.013 -0.033 0.748) 1.260 2.458 ( 1.058 1.259 -1.062) 1.958 2.581 ( -0.238 -3.326 -2.954) 4.455 2.734 ( -2.410 1.796 -0.885) 3.133 2.794 ( -1.880 -0.818 -2.196) 3.005 3.137 ( -8.510 0.442 1.183) 8.603 3.165 ( -8.993 -0.615 0.388) 9.023 4.647 ( 4.620 0.561 -5.145) 6.938 4.681 ( 4.034 -0.683 -4.723) 6.249 8.102 ( 5.512 0.648 0.400) 5.564 8.129 ( 4.814 -0.375 0.755) 4.887 8.867 ( -3.164 0.628 -1.774) 3.682 8.909 ( -3.611 -0.686 -0.457) 3.704 9.203 ( 2.258 0.555 0.563) 2.393 9.215 ( 1.690 0.480 0.444) 1.812 9.464 ( -2.757 0.208 1.649) 3.220 9.512 ( -4.936 -1.658 2.422) 5.743 9.694 ( -3.025 1.459 1.804) 3.812 9.781 ( -4.885 -1.961 1.962) 5.618 10.070 ( 0.200 0.070 -0.919) 0.943 10.074 ( 0.940 -0.093 -0.775) 1.222 10.131 ( -0.434 0.220 0.342) 0.595 10.151 ( 0.943 -0.692 -0.425) 1.245 11.013 ( 0.025 1.290 -0.024) 1.291 11.066 ( -0.540 -0.759 -0.394) 1.012 ======================= Grid point 79 (31/72) ======================= q-point: ( 0.29 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 5.004 2.129 4.509) 7.064 0.636 ( 4.183 5.350 6.424) 9.348 0.681 ( 3.214 0.809 2.307) 4.038 0.734 ( 2.954 -0.257 0.707) 3.049 0.777 ( 6.128 -3.386 1.583) 7.178 0.824 ( 4.044 0.533 1.027) 4.207 0.919 ( 8.254 -2.937 3.682) 9.503 0.964 ( 5.097 -3.467 2.593) 6.688 1.075 ( 2.401 3.795 0.799) 4.562 1.090 ( 7.375 3.514 3.653) 8.948 1.132 ( 0.904 1.280 1.504) 2.172 1.250 ( 6.767 0.090 3.787) 7.756 1.261 ( -0.105 2.873 -0.347) 2.896 1.361 ( -1.470 -1.484 1.849) 2.790 1.408 ( -2.784 -0.414 1.655) 3.265 1.466 ( -3.275 -2.190 1.978) 4.408 1.520 ( -6.212 1.308 -3.794) 7.395 1.584 ( -1.513 0.449 0.117) 1.583 1.625 ( -2.872 -1.782 -3.081) 4.574 1.682 ( -1.721 -1.154 2.784) 3.470 1.810 ( 0.291 -0.603 0.434) 0.798 1.863 ( -1.795 -2.147 -1.475) 3.164 1.902 ( -0.533 2.278 -0.501) 2.393 2.002 ( 1.432 -0.580 -1.480) 2.139 2.065 ( -0.617 0.315 2.019) 2.134 2.092 ( -0.767 -0.112 3.892) 3.968 2.237 ( -0.276 0.094 -1.801) 1.825 2.264 ( -1.088 -0.891 -3.143) 3.443 2.327 ( -2.833 1.998 -0.890) 3.579 2.402 ( -0.754 -0.900 -0.116) 1.180 2.480 ( 0.888 1.301 0.138) 1.581 2.576 ( -0.374 -2.657 -1.471) 3.060 2.679 ( -2.886 2.096 -1.054) 3.719 2.750 ( -2.390 -1.006 -1.623) 3.059 2.925 ( -12.331 0.227 1.701) 12.450 2.943 ( -12.674 -0.463 1.089) 12.729 4.747 ( 5.143 0.339 -6.021) 7.926 4.769 ( 4.506 -0.493 -6.146) 7.637 8.248 ( 9.337 0.300 0.297) 9.347 8.259 ( 8.453 -0.114 0.636) 8.478 8.776 ( -6.317 0.593 -1.210) 6.460 8.806 ( -7.022 -0.408 -0.278) 7.040 9.243 ( 1.287 0.751 1.201) 1.913 9.271 ( 3.865 -0.070 0.517) 3.900 9.400 ( -4.842 -0.048 0.562) 4.875 9.426 ( -1.035 -0.905 1.345) 1.924 9.614 ( -5.065 1.165 1.502) 5.410 9.677 ( -5.791 -1.178 1.862) 6.196 10.074 ( 0.258 0.318 -0.668) 0.783 10.093 ( 0.848 -0.419 -0.522) 1.080 10.119 ( -0.611 0.599 0.081) 0.859 10.158 ( -0.312 -0.952 -0.780) 1.269 11.015 ( 0.256 0.857 -0.237) 0.925 11.052 ( -0.817 -0.548 -0.544) 1.124 ======================= Grid point 80 (32/72) ======================= q-point: ( 0.43 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 5.036 1.765 3.452) 6.356 0.660 ( -1.962 1.365 4.828) 5.387 0.720 ( 1.435 4.815 3.138) 5.924 0.735 ( -0.409 4.261 2.333) 4.875 0.881 ( 4.231 -3.802 -0.269) 5.695 0.897 ( 2.277 -2.325 1.307) 3.507 1.052 ( 3.536 -4.366 0.308) 5.626 1.067 ( 4.250 -2.804 1.603) 5.338 1.105 ( 1.259 2.793 0.182) 3.069 1.147 ( -0.644 0.804 -0.512) 1.150 1.218 ( 0.268 2.660 -0.937) 2.833 1.273 ( -1.979 2.613 0.943) 3.411 1.329 ( -0.482 -0.974 0.233) 1.112 1.366 ( 8.453 0.259 0.550) 8.474 1.378 ( -4.570 -0.917 1.121) 4.794 1.391 ( 5.912 -0.346 -0.032) 5.923 1.466 ( -0.528 1.613 -1.174) 2.064 1.556 ( -1.486 -1.264 1.067) 2.224 1.629 ( -3.173 -0.137 -0.174) 3.181 1.660 ( 1.835 -1.080 1.673) 2.708 1.731 ( -4.172 0.841 0.688) 4.311 1.789 ( -4.944 -0.560 -0.685) 5.022 1.956 ( 4.235 -0.363 3.561) 5.545 2.006 ( -0.454 -2.049 2.739) 3.451 2.090 ( 2.965 1.675 1.249) 3.627 2.134 ( 4.003 0.074 0.468) 4.031 2.196 ( -5.065 0.657 0.559) 5.137 2.218 ( -3.128 -0.719 -2.376) 3.993 2.302 ( 1.143 0.754 -4.565) 4.766 2.358 ( -3.559 -1.120 -3.287) 4.973 2.489 ( 0.775 0.982 -0.333) 1.294 2.542 ( -3.736 -0.986 -1.887) 4.300 2.650 ( 0.715 0.944 0.589) 1.322 2.705 ( -3.354 -1.206 0.690) 3.631 2.737 ( -4.289 0.464 1.183) 4.473 2.757 ( -5.138 -0.365 1.559) 5.382 4.824 ( 2.428 0.111 -6.622) 7.054 4.832 ( 1.595 -0.194 -6.749) 6.937 8.439 ( 9.870 0.098 0.318) 9.876 8.444 ( 10.541 -0.056 0.126) 10.542 8.628 ( -8.882 0.490 -0.329) 8.901 8.645 ( -9.558 -0.096 -0.054) 9.558 9.254 ( 0.577 0.296 0.461) 0.796 9.286 ( -2.580 -1.002 0.270) 2.781 9.395 ( 4.955 1.516 0.675) 5.226 9.462 ( 3.910 -1.171 0.704) 4.142 9.507 ( -5.695 1.130 1.038) 5.898 9.564 ( -5.803 -1.022 1.251) 6.023 10.082 ( 0.577 0.392 -0.402) 0.805 10.095 ( -0.653 0.108 -0.221) 0.698 10.122 ( 0.962 -0.084 -0.428) 1.057 10.143 ( -1.090 -0.690 -0.619) 1.431 11.023 ( 0.565 0.338 -0.519) 0.838 11.037 ( -0.797 -0.161 -0.636) 1.032 ======================= Grid point 84 (33/72) ======================= q-point: ( 0.00 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 -4.211 1.087) 4.349 0.292 ( 0.000 4.211 1.087) 4.349 0.528 ( 0.000 -7.849 4.720) 9.159 0.528 ( 0.000 7.849 4.720) 9.159 0.674 ( 0.000 -2.488 7.849) 8.234 0.674 ( 0.000 2.488 7.849) 8.234 0.908 ( 0.000 -2.665 2.660) 3.766 0.908 ( 0.000 2.665 2.660) 3.766 1.079 ( 0.000 -4.920 9.974) 11.121 1.079 ( 0.000 4.920 9.974) 11.121 1.142 ( 0.000 -1.778 1.886) 2.592 1.142 ( 0.000 1.778 1.886) 2.592 1.254 ( 0.000 -2.160 6.288) 6.649 1.254 ( 0.000 2.160 6.288) 6.649 1.476 ( 0.000 -5.501 -1.218) 5.634 1.476 ( 0.000 5.501 -1.218) 5.634 1.671 ( 0.000 -4.345 -4.872) 6.528 1.671 ( 0.000 4.345 -4.872) 6.528 1.728 ( 0.000 -0.574 -0.929) 1.091 1.728 ( 0.000 0.574 -0.929) 1.091 1.815 ( 0.000 -0.420 -4.024) 4.046 1.815 ( 0.000 0.420 -4.024) 4.046 1.930 ( 0.000 -2.793 -0.043) 2.793 1.930 ( 0.000 2.793 -0.043) 2.793 2.156 ( 0.000 -2.765 0.114) 2.768 2.156 ( 0.000 2.765 0.114) 2.768 2.262 ( 0.000 -1.029 2.943) 3.118 2.262 ( 0.000 1.029 2.943) 3.118 2.379 ( 0.000 -0.274 0.825) 0.870 2.379 ( 0.000 0.274 0.825) 0.870 2.507 ( 0.000 -3.500 -3.227) 4.761 2.507 ( 0.000 3.500 -3.227) 4.761 2.791 ( 0.000 -1.312 -1.750) 2.188 2.791 ( 0.000 1.312 -1.750) 2.188 3.238 ( 0.000 -0.837 0.643) 1.056 3.238 ( 0.000 0.837 0.643) 1.056 4.618 ( 0.000 -1.079 -4.138) 4.277 4.618 ( 0.000 1.079 -4.138) 4.277 8.067 ( 0.000 -0.882 0.527) 1.027 8.067 ( 0.000 0.882 0.527) 1.027 8.919 ( 0.000 -1.308 -1.296) 1.841 8.919 ( 0.000 1.308 -1.296) 1.841 9.197 ( 0.000 -0.602 0.302) 0.674 9.197 ( 0.000 0.602 0.302) 0.674 9.518 ( 0.000 -1.792 2.675) 3.220 9.518 ( 0.000 1.792 2.675) 3.220 9.772 ( 0.000 -2.822 2.111) 3.524 9.772 ( 0.000 2.822 2.111) 3.524 10.065 ( 0.000 -0.187 -0.948) 0.967 10.065 ( 0.000 0.187 -0.948) 0.967 10.136 ( 0.000 -0.075 0.389) 0.396 10.136 ( 0.000 0.075 0.389) 0.396 11.046 ( 0.000 -1.491 -0.355) 1.533 11.046 ( 0.000 1.491 -0.355) 1.533 ======================= Grid point 86 (34/72) ======================= q-point: ( 0.14 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 13.131 -2.827 -0.886) 13.461 0.474 ( 13.131 2.827 -0.886) 13.461 0.545 ( 3.111 -6.144 4.431) 8.189 0.545 ( 3.111 6.144 4.431) 8.189 0.709 ( 3.563 -3.046 7.785) 9.087 0.709 ( 3.563 3.046 7.785) 9.087 0.889 ( -1.639 -3.110 3.198) 4.752 0.889 ( -1.639 3.110 3.198) 4.752 1.082 ( 1.308 -3.829 5.286) 6.657 1.082 ( 1.308 3.829 5.286) 6.657 1.163 ( 1.255 -0.578 3.785) 4.029 1.163 ( 1.255 0.578 3.785) 4.029 1.297 ( 3.705 -2.322 4.907) 6.572 1.297 ( 3.705 2.322 4.907) 6.572 1.444 ( -2.805 -4.350 -0.139) 5.178 1.444 ( -2.805 4.350 -0.139) 5.178 1.638 ( -2.633 -2.912 -4.504) 5.975 1.638 ( -2.633 2.912 -4.504) 5.975 1.707 ( -4.202 -1.054 -0.405) 4.351 1.707 ( -4.202 1.054 -0.405) 4.351 1.802 ( 0.756 -1.524 -2.387) 2.931 1.802 ( 0.756 1.524 -2.387) 2.931 1.955 ( 1.771 -1.566 -1.755) 2.944 1.955 ( 1.771 1.566 -1.755) 2.944 2.114 ( -3.236 -1.398 2.563) 4.358 2.114 ( -3.236 1.398 2.563) 4.358 2.263 ( -0.380 -0.506 0.071) 0.637 2.263 ( -0.380 0.506 0.071) 0.637 2.387 ( 0.359 -0.611 0.883) 1.132 2.387 ( 0.359 0.611 0.883) 1.132 2.508 ( 0.293 -3.228 -2.492) 4.089 2.508 ( 0.293 3.228 -2.492) 4.089 2.769 ( -2.077 -1.433 -1.649) 3.015 2.769 ( -2.077 1.433 -1.649) 3.015 3.150 ( -8.779 -0.706 0.838) 8.847 3.150 ( -8.779 0.706 0.838) 8.847 4.663 ( 4.274 -0.887 -4.839) 6.517 4.663 ( 4.274 0.887 -4.839) 6.517 8.117 ( 5.135 -0.695 0.519) 5.208 8.117 ( 5.135 0.695 0.519) 5.208 8.888 ( -3.296 -1.171 -1.188) 3.694 8.888 ( -3.296 1.171 -1.188) 3.694 9.216 ( 1.952 -0.427 0.454) 2.050 9.216 ( 1.952 0.427 0.454) 2.050 9.478 ( -3.753 -1.234 2.291) 4.567 9.478 ( -3.753 1.234 2.291) 4.567 9.734 ( -3.633 -2.236 2.033) 4.725 9.734 ( -3.633 2.236 2.033) 4.725 10.072 ( 0.585 -0.116 -0.856) 1.043 10.072 ( 0.585 0.116 -0.856) 1.043 10.138 ( 0.124 -0.500 0.146) 0.535 10.138 ( 0.124 0.500 0.146) 0.535 11.043 ( -0.322 -1.361 -0.367) 1.445 11.043 ( -0.322 1.361 -0.367) 1.445 ======================= Grid point 88 (35/72) ======================= q-point: ( 0.29 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 3.642 -6.366 2.379) 7.710 0.585 ( 3.642 6.366 2.379) 7.710 0.721 ( 7.690 -1.265 1.053) 7.864 0.721 ( 7.690 1.265 1.053) 7.864 0.809 ( 3.688 -5.653 5.070) 8.442 0.809 ( 3.688 5.653 5.070) 8.442 0.887 ( 4.905 -3.490 2.228) 6.419 0.887 ( 4.905 3.490 2.228) 6.419 1.130 ( 2.662 -0.829 0.973) 2.953 1.130 ( 2.662 0.829 0.973) 2.953 1.202 ( 4.268 -4.025 3.650) 6.909 1.202 ( 4.268 4.025 3.650) 6.909 1.327 ( -1.751 -2.317 -0.119) 2.906 1.327 ( -1.751 2.317 -0.119) 2.906 1.411 ( -0.738 -1.732 2.459) 3.097 1.411 ( -0.738 1.732 2.459) 3.097 1.558 ( -5.155 -2.203 -4.648) 7.282 1.558 ( -5.155 2.203 -4.648) 7.282 1.642 ( -0.510 -2.375 3.597) 4.340 1.642 ( -0.510 2.375 3.597) 4.340 1.817 ( -0.620 -1.398 -1.582) 2.200 1.817 ( -0.620 1.398 -1.582) 2.200 1.962 ( -1.180 -2.715 -0.560) 3.013 1.962 ( -1.180 2.715 -0.560) 3.013 2.082 ( 0.769 -0.815 2.696) 2.919 2.082 ( 0.769 0.815 2.696) 2.919 2.245 ( -1.323 -0.747 -2.507) 2.932 2.245 ( -1.323 0.747 -2.507) 2.932 2.372 ( -2.048 -1.911 -0.160) 2.806 2.372 ( -2.048 1.911 -0.160) 2.806 2.521 ( 0.768 -2.394 -1.128) 2.756 2.521 ( 0.768 2.394 -1.128) 2.756 2.720 ( -2.740 -1.725 -1.308) 3.492 2.720 ( -2.740 1.725 -1.308) 3.492 2.932 ( -12.492 -0.456 1.475) 12.587 2.932 ( -12.492 0.456 1.475) 12.587 4.757 ( 4.845 -0.586 -5.985) 7.722 4.757 ( 4.845 0.586 -5.985) 7.722 8.255 ( 8.865 -0.278 0.431) 8.880 8.255 ( 8.865 0.278 0.431) 8.880 8.792 ( -6.595 -0.833 -0.804) 6.696 8.792 ( -6.595 0.833 -0.804) 6.696 9.261 ( 2.043 -0.834 0.895) 2.381 9.261 ( 2.043 0.834 0.895) 2.381 9.406 ( -2.405 -0.739 0.961) 2.693 9.406 ( -2.405 0.739 0.961) 2.693 9.645 ( -5.371 -1.632 1.691) 5.863 9.645 ( -5.371 1.632 1.691) 5.863 10.083 ( 0.508 -0.481 -0.605) 0.924 10.083 ( 0.508 0.481 -0.605) 0.924 10.136 ( -0.347 -0.976 -0.195) 1.054 10.136 ( -0.347 0.976 -0.195) 1.054 11.036 ( -0.344 -0.960 -0.477) 1.125 11.036 ( -0.344 0.960 -0.477) 1.125 ======================= Grid point 90 (36/72) ======================= q-point: ( 0.43 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 1.951 -2.703 3.568) 4.883 0.644 ( 1.951 2.703 3.568) 4.883 0.802 ( -0.007 -0.452 0.589) 0.742 0.802 ( -0.007 0.452 0.589) 0.742 0.846 ( 3.715 -2.325 2.286) 4.943 0.846 ( 3.715 2.325 2.286) 4.943 0.999 ( 2.638 -1.208 2.184) 3.631 0.999 ( 2.638 1.208 2.184) 3.631 1.156 ( 0.423 -0.881 -0.821) 1.277 1.156 ( 0.423 0.881 -0.821) 1.277 1.273 ( 0.072 -2.324 -0.817) 2.465 1.273 ( 0.072 2.324 -0.817) 2.465 1.342 ( -3.706 -2.101 1.084) 4.396 1.342 ( -3.706 2.101 1.084) 4.396 1.378 ( 7.839 -0.711 0.131) 7.873 1.378 ( 7.839 0.711 0.131) 7.873 1.512 ( 0.256 -2.457 -0.930) 2.639 1.512 ( 0.256 2.457 -0.930) 2.639 1.638 ( -2.950 -0.989 1.589) 3.494 1.638 ( -2.950 0.989 1.589) 3.494 1.762 ( -2.580 -1.818 0.506) 3.196 1.762 ( -2.580 1.818 0.506) 3.196 1.966 ( 1.437 -1.398 3.318) 3.876 1.966 ( 1.437 1.398 3.318) 3.876 2.123 ( 3.113 -1.182 0.742) 3.411 2.123 ( 3.113 1.182 0.742) 3.411 2.205 ( -3.325 -0.383 -1.645) 3.730 2.205 ( -3.325 0.383 -1.645) 3.730 2.328 ( -1.560 -1.513 -3.515) 4.133 2.328 ( -1.560 1.513 -3.515) 4.133 2.516 ( -1.353 -1.360 -1.053) 2.188 2.516 ( -1.353 1.360 -1.053) 2.188 2.676 ( -1.396 -1.420 0.470) 2.046 2.676 ( -1.396 1.420 0.470) 2.046 2.747 ( -4.997 -0.481 1.502) 5.240 2.747 ( -4.997 0.481 1.502) 5.240 4.827 ( 2.028 -0.214 -6.630) 6.937 4.827 ( 2.028 0.214 -6.630) 6.937 8.442 ( 10.082 -0.120 0.187) 10.084 8.442 ( 10.082 0.120 0.187) 10.084 8.639 ( -9.086 -0.456 -0.221) 9.100 8.639 ( -9.086 0.456 -0.221) 9.100 9.266 ( -0.832 -0.787 0.422) 1.220 9.266 ( -0.832 0.787 0.422) 1.220 9.430 ( 4.265 -1.708 0.669) 4.643 9.430 ( 4.265 1.708 0.669) 4.643 9.536 ( -5.758 -1.474 1.130) 6.050 9.536 ( -5.758 1.474 1.130) 6.050 10.091 ( 0.337 -0.425 -0.424) 0.689 10.091 ( 0.337 0.425 -0.424) 0.689 10.127 ( -0.405 -0.636 -0.334) 0.824 10.127 ( -0.405 0.636 -0.334) 0.824 11.031 ( -0.139 -0.346 -0.620) 0.723 11.031 ( -0.139 0.346 -0.620) 0.723 ======================= Grid point 105 (37/72) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 0.000 0.000 4.673) 4.673 0.459 ( 0.000 0.000 4.552) 4.552 0.647 ( 0.000 0.000 7.839) 7.839 0.780 ( 0.000 0.000 9.172) 9.172 0.795 ( 0.000 0.000 4.483) 4.483 0.862 ( 0.000 0.000 1.646) 1.646 0.971 ( 0.000 0.000 3.477) 3.477 0.975 ( 0.000 0.000 1.195) 1.195 1.068 ( 0.000 0.000 1.553) 1.553 1.087 ( 0.000 0.000 13.374) 13.374 1.113 ( 0.000 0.000 4.341) 4.341 1.126 ( 0.000 0.000 3.098) 3.098 1.187 ( 0.000 0.000 1.437) 1.437 1.470 ( 0.000 0.000 2.094) 2.094 1.499 ( 0.000 0.000 0.279) 0.279 1.574 ( 0.000 0.000 0.233) 0.233 1.651 ( 0.000 0.000 -1.043) 1.043 1.672 ( 0.000 0.000 -4.788) 4.788 1.722 ( 0.000 0.000 -3.106) 3.106 1.758 ( 0.000 0.000 -0.135) 0.135 1.772 ( 0.000 0.000 0.615) 0.615 1.785 ( 0.000 0.000 1.096) 1.096 1.829 ( 0.000 0.000 2.521) 2.521 2.012 ( 0.000 0.000 -1.434) 1.434 2.041 ( 0.000 0.000 -2.577) 2.577 2.192 ( 0.000 0.000 -0.258) 0.258 2.192 ( 0.000 0.000 -4.303) 4.303 2.374 ( 0.000 0.000 4.825) 4.825 2.395 ( 0.000 0.000 1.633) 1.633 2.400 ( 0.000 0.000 -0.167) 0.167 2.424 ( 0.000 0.000 3.052) 3.052 2.529 ( 0.000 0.000 -5.870) 5.870 2.696 ( 0.000 0.000 -3.626) 3.626 2.779 ( 0.000 0.000 -2.022) 2.022 3.241 ( 0.000 0.000 1.310) 1.310 3.267 ( 0.000 0.000 0.411) 0.411 4.496 ( 0.000 0.000 -4.827) 4.827 4.561 ( 0.000 0.000 -4.916) 4.916 8.048 ( 0.000 0.000 0.607) 0.607 8.090 ( 0.000 0.000 -0.562) 0.562 8.877 ( 0.000 0.000 0.634) 0.634 8.951 ( 0.000 0.000 0.061) 0.061 9.182 ( 0.000 0.000 0.576) 0.576 9.204 ( 0.000 0.000 0.795) 0.795 9.524 ( 0.000 0.000 1.441) 1.441 9.609 ( 0.000 0.000 0.339) 0.339 9.733 ( 0.000 0.000 1.068) 1.068 9.874 ( 0.000 0.000 -0.411) 0.411 10.045 ( 0.000 0.000 -0.665) 0.665 10.049 ( 0.000 0.000 -0.969) 0.969 10.142 ( 0.000 0.000 0.098) 0.098 10.142 ( 0.000 0.000 0.337) 0.337 11.007 ( 0.000 0.000 0.699) 0.699 11.076 ( 0.000 0.000 -0.163) 0.163 ======================= Grid point 106 (38/72) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 14.744 0.000 1.016) 14.779 0.570 ( 9.702 0.000 1.599) 9.833 0.626 ( -1.394 0.000 7.976) 8.097 0.757 ( -2.013 0.000 9.012) 9.234 0.777 ( -0.878 0.000 2.019) 2.201 0.927 ( 5.162 0.000 2.811) 5.878 0.956 ( -2.274 0.000 1.912) 2.971 0.965 ( -0.724 0.000 3.718) 3.787 1.038 ( 1.729 0.000 6.706) 6.925 1.066 ( -1.283 0.000 3.199) 3.446 1.167 ( 0.808 0.000 1.912) 2.076 1.185 ( 2.765 0.000 2.617) 3.807 1.211 ( 5.762 0.000 6.123) 8.408 1.457 ( -1.503 0.000 1.617) 2.207 1.477 ( -2.413 0.000 -0.338) 2.436 1.562 ( -1.702 0.000 -0.320) 1.732 1.577 ( -3.763 0.000 -2.489) 4.511 1.642 ( -5.433 0.000 0.020) 5.433 1.683 ( -4.286 0.000 -0.541) 4.320 1.757 ( -2.459 0.000 -1.290) 2.777 1.761 ( 2.953 0.000 -3.142) 4.312 1.829 ( 3.103 0.000 0.200) 3.109 1.867 ( 3.238 0.000 3.604) 4.845 1.959 ( -1.386 0.000 -0.409) 1.446 2.125 ( 4.770 0.000 -1.976) 5.163 2.138 ( -3.565 0.000 -1.364) 3.817 2.205 ( -0.421 0.000 -3.566) 3.591 2.293 ( -5.777 0.000 3.117) 6.564 2.368 ( -2.253 0.000 2.047) 3.044 2.425 ( 0.014 0.000 2.067) 2.067 2.452 ( 2.225 0.000 0.535) 2.289 2.544 ( 1.485 0.000 -4.757) 4.984 2.682 ( -1.591 0.000 -2.544) 3.001 2.756 ( -2.101 0.000 -2.250) 3.078 3.159 ( -8.153 0.000 1.385) 8.269 3.180 ( -8.654 0.000 0.618) 8.676 4.534 ( 3.670 0.000 -5.451) 6.571 4.589 ( 2.733 0.000 -5.407) 6.059 8.103 ( 5.551 0.000 0.518) 5.575 8.136 ( 4.674 0.000 -0.550) 4.706 8.846 ( -3.253 0.000 0.416) 3.280 8.916 ( -3.729 0.000 0.019) 3.729 9.208 ( 2.644 0.000 0.592) 2.710 9.223 ( 1.798 0.000 0.826) 1.979 9.484 ( -3.886 0.000 0.860) 3.981 9.560 ( -4.628 0.000 0.823) 4.701 9.704 ( -2.990 0.000 1.000) 3.153 9.822 ( -4.639 0.000 0.346) 4.652 10.051 ( 0.211 0.000 -0.846) 0.872 10.060 ( 1.252 0.000 -0.768) 1.469 10.135 ( -0.745 0.000 0.283) 0.797 10.148 ( 0.425 0.000 -0.430) 0.604 11.006 ( -0.089 0.000 0.508) 0.516 11.068 ( -0.795 0.000 -0.275) 0.841 ======================= Grid point 107 (39/72) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 1.387 0.000 6.371) 6.520 0.656 ( 8.717 0.000 2.318) 9.020 0.714 ( 0.838 0.000 4.763) 4.837 0.761 ( -1.239 0.000 1.824) 2.205 0.778 ( 8.553 0.000 -1.694) 8.719 0.917 ( -0.952 0.000 1.013) 1.390 0.963 ( 1.500 0.000 3.131) 3.472 1.031 ( 5.296 0.000 1.549) 5.518 1.076 ( 1.894 0.000 1.513) 2.424 1.121 ( 3.220 0.000 4.722) 5.715 1.180 ( 5.027 0.000 2.503) 5.616 1.214 ( 0.027 0.000 0.894) 0.894 1.334 ( 3.929 0.000 3.517) 5.274 1.409 ( -3.244 0.000 0.894) 3.365 1.426 ( -1.591 0.000 -1.612) 2.265 1.457 ( -7.803 0.000 0.492) 7.818 1.526 ( -2.541 0.000 -0.065) 2.542 1.586 ( -3.428 0.000 -1.034) 3.581 1.592 ( 0.199 0.000 1.286) 1.301 1.702 ( -2.861 0.000 -0.520) 2.908 1.802 ( 0.433 0.000 -3.887) 3.911 1.857 ( -0.799 0.000 0.651) 1.031 1.945 ( 4.490 0.000 4.708) 6.506 1.991 ( 4.640 0.000 0.783) 4.705 2.068 ( -3.197 0.000 -1.541) 3.549 2.171 ( -5.702 0.000 0.822) 5.761 2.189 ( -0.586 0.000 -4.321) 4.360 2.201 ( 2.303 0.000 0.714) 2.411 2.309 ( -3.856 0.000 1.157) 4.026 2.411 ( -1.951 0.000 0.373) 1.986 2.477 ( 0.335 0.000 0.026) 0.336 2.582 ( 2.390 0.000 -2.619) 3.546 2.625 ( -4.385 0.000 -0.623) 4.429 2.721 ( -1.061 0.000 -2.260) 2.496 2.955 ( -11.981 0.000 1.528) 12.078 2.969 ( -11.968 0.000 1.128) 12.021 4.617 ( 4.394 0.000 -6.567) 7.902 4.651 ( 3.213 0.000 -6.448) 7.204 8.250 ( 9.354 0.000 0.308) 9.360 8.262 ( 8.197 0.000 -0.540) 8.214 8.755 ( -6.093 0.000 -0.073) 6.094 8.810 ( -7.189 0.000 -0.041) 7.189 9.259 ( 1.320 0.000 0.998) 1.655 9.281 ( 4.902 0.000 0.616) 4.941 9.391 ( -5.514 0.000 -0.652) 5.553 9.472 ( -2.726 0.000 1.672) 3.197 9.624 ( -5.188 0.000 0.863) 5.259 9.717 ( -6.070 0.000 0.890) 6.135 10.058 ( 0.463 0.000 -0.579) 0.741 10.085 ( 1.310 0.000 -0.746) 1.507 10.115 ( -1.216 0.000 0.141) 1.224 10.149 ( -0.384 0.000 -0.893) 0.972 11.005 ( 0.081 0.000 0.054) 0.098 11.048 ( -1.180 0.000 -0.498) 1.281 ======================= Grid point 108 (40/72) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 2.781 0.000 4.278) 5.102 0.721 ( 1.674 0.000 4.882) 5.161 0.722 ( -2.671 0.000 2.969) 3.994 0.745 ( 0.011 0.000 2.163) 2.163 0.915 ( 4.234 0.000 -0.946) 4.339 0.939 ( 2.071 0.000 -2.078) 2.934 1.035 ( 5.130 0.000 1.261) 5.283 1.099 ( 0.056 0.000 0.643) 0.645 1.126 ( 3.392 0.000 -0.792) 3.483 1.141 ( 2.425 0.000 0.721) 2.530 1.185 ( -2.676 0.000 -0.554) 2.733 1.249 ( -7.359 0.000 0.542) 7.379 1.349 ( 4.192 0.000 -1.134) 4.343 1.365 ( 0.005 0.000 1.646) 1.646 1.370 ( -0.924 0.000 -2.321) 2.498 1.428 ( -5.631 0.000 2.592) 6.199 1.471 ( 6.696 0.000 2.688) 7.216 1.619 ( -4.317 0.000 2.263) 4.874 1.629 ( 5.987 0.000 -2.012) 6.316 1.668 ( 4.555 0.000 2.979) 5.443 1.753 ( -5.490 0.000 -2.030) 5.853 1.789 ( -6.158 0.000 4.085) 7.390 2.009 ( 1.844 0.000 -0.268) 1.863 2.033 ( -0.835 0.000 -1.792) 1.977 2.092 ( 4.115 0.000 -0.861) 4.204 2.116 ( 1.402 0.000 -1.686) 2.193 2.207 ( -2.241 0.000 1.287) 2.584 2.219 ( 4.515 0.000 -1.722) 4.832 2.227 ( -3.750 0.000 2.188) 4.342 2.335 ( -5.964 0.000 -0.128) 5.965 2.478 ( 0.666 0.000 0.054) 0.668 2.530 ( -4.653 0.000 -0.010) 4.653 2.639 ( 3.875 0.000 -0.705) 3.938 2.720 ( 1.140 0.000 -0.764) 1.372 2.750 ( -8.316 0.000 0.945) 8.370 2.783 ( -6.235 0.000 0.786) 6.284 4.684 ( 2.233 0.000 -7.267) 7.602 4.695 ( 1.041 0.000 -7.222) 7.296 8.437 ( 9.582 0.000 -0.541) 9.597 8.446 ( 10.668 0.000 0.093) 10.668 8.614 ( -8.520 0.000 -0.443) 8.532 8.645 ( -9.727 0.000 -0.031) 9.727 9.264 ( 0.027 0.000 0.607) 0.608 9.296 ( -3.611 0.000 -0.377) 3.631 9.390 ( 6.200 0.000 0.656) 6.234 9.492 ( 4.141 0.000 1.042) 4.270 9.512 ( -6.298 0.000 0.738) 6.341 9.597 ( -6.188 0.000 0.937) 6.258 10.070 ( 0.874 0.000 -0.299) 0.923 10.091 ( -1.231 0.000 -0.057) 1.232 10.111 ( 1.320 0.000 -0.774) 1.530 10.134 ( -1.094 0.000 -0.885) 1.408 11.011 ( 0.539 0.000 -0.391) 0.666 11.026 ( -1.026 0.000 -0.591) 1.185 ======================= Grid point 112 (41/72) ======================= q-point: ( 0.00 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 3.823 4.300) 5.754 0.427 ( 0.000 -2.858 4.337) 5.194 0.619 ( 0.000 -1.089 8.597) 8.665 0.765 ( 0.000 -6.232 4.120) 7.471 0.790 ( 0.000 1.297 8.020) 8.124 0.827 ( 0.000 1.973 6.436) 6.731 0.942 ( 0.000 -1.505 3.271) 3.601 1.041 ( 0.000 -3.093 2.949) 4.274 1.077 ( 0.000 7.166 0.782) 7.208 1.133 ( 0.000 2.077 2.439) 3.204 1.158 ( 0.000 5.188 8.310) 9.797 1.192 ( 0.000 -0.022 1.313) 1.313 1.221 ( 0.000 7.200 3.747) 8.117 1.427 ( 0.000 -3.170 2.263) 3.895 1.509 ( 0.000 -1.623 1.684) 2.339 1.541 ( 0.000 -1.400 0.366) 1.447 1.601 ( 0.000 -3.451 -1.109) 3.625 1.669 ( 0.000 0.060 -4.129) 4.129 1.694 ( 0.000 -4.993 -0.399) 5.009 1.714 ( 0.000 -1.343 -3.378) 3.635 1.756 ( 0.000 0.727 0.061) 0.730 1.790 ( 0.000 -0.092 0.548) 0.556 1.889 ( 0.000 3.415 2.780) 4.403 2.000 ( 0.000 -1.390 0.417) 1.451 2.068 ( 0.000 2.261 -2.667) 3.496 2.173 ( 0.000 -1.728 -3.870) 4.239 2.224 ( 0.000 2.919 -0.895) 3.053 2.353 ( 0.000 -1.897 3.285) 3.794 2.400 ( 0.000 0.380 1.727) 1.768 2.414 ( 0.000 1.277 -0.625) 1.422 2.419 ( 0.000 -0.362 2.748) 2.772 2.502 ( 0.000 -2.166 -4.250) 4.770 2.713 ( 0.000 1.406 -3.576) 3.842 2.770 ( 0.000 -0.850 -2.281) 2.434 3.245 ( 0.000 0.331 1.200) 1.245 3.263 ( 0.000 -0.360 0.575) 0.679 4.505 ( 0.000 0.865 -4.844) 4.921 4.552 ( 0.000 -0.847 -4.907) 4.980 8.055 ( 0.000 0.611 0.398) 0.729 8.085 ( 0.000 -0.481 -0.426) 0.643 8.885 ( 0.000 0.797 0.570) 0.980 8.941 ( 0.000 -1.035 0.118) 1.041 9.190 ( 0.000 0.690 0.622) 0.929 9.207 ( 0.000 0.144 0.547) 0.566 9.531 ( 0.000 0.674 1.432) 1.583 9.591 ( 0.000 -1.514 0.696) 1.667 9.752 ( 0.000 1.702 1.017) 1.983 9.850 ( 0.000 -2.017 0.098) 2.020 10.045 ( 0.000 0.064 -0.713) 0.716 10.049 ( 0.000 -0.056 -0.926) 0.928 10.141 ( 0.000 -0.004 0.205) 0.206 10.142 ( 0.000 -0.006 0.236) 0.236 11.019 ( 0.000 1.009 0.471) 1.113 11.067 ( 0.000 -0.799 -0.120) 0.808 ======================= Grid point 113 (42/72) ======================= q-point: ( 0.14 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 12.774 1.488 1.146) 12.912 0.537 ( 9.069 -2.522 1.849) 9.593 0.611 ( 0.595 -0.139 7.271) 7.297 0.751 ( -0.214 -3.657 4.089) 5.490 0.806 ( 0.900 2.924 7.906) 8.477 0.860 ( 1.554 -0.010 4.331) 4.601 0.943 ( 0.859 -1.584 4.681) 5.016 1.018 ( -1.538 -1.850 2.507) 3.474 1.084 ( 0.074 3.777 3.915) 5.440 1.093 ( 0.375 4.801 1.820) 5.148 1.181 ( -0.741 1.267 2.062) 2.531 1.231 ( 3.444 2.398 2.185) 4.732 1.246 ( 2.683 4.163 4.674) 6.811 1.418 ( -1.166 -2.832 1.228) 3.300 1.483 ( -2.458 -0.995 0.423) 2.685 1.538 ( -0.954 -1.976 0.150) 2.199 1.550 ( -3.342 -1.443 -0.909) 3.752 1.614 ( -5.280 -2.402 -1.753) 6.060 1.692 ( -1.410 0.691 -0.459) 1.636 1.740 ( -0.147 -0.334 -2.019) 2.052 1.755 ( 0.632 -0.926 -1.913) 2.217 1.796 ( 3.145 -2.495 2.347) 4.651 1.898 ( 0.033 2.566 0.966) 2.742 1.974 ( -0.450 0.432 0.583) 0.854 2.102 ( 0.796 -0.352 -1.324) 1.585 2.155 ( -0.299 -0.641 -2.384) 2.486 2.222 ( -0.637 2.117 -1.829) 2.869 2.291 ( -5.041 -0.361 2.806) 5.780 2.374 ( -1.985 0.740 0.667) 2.221 2.420 ( -0.043 -0.522 1.391) 1.487 2.455 ( 2.011 0.297 0.440) 2.080 2.516 ( 1.354 -2.243 -3.334) 4.240 2.699 ( -1.536 1.308 -2.808) 3.458 2.748 ( -1.986 -0.707 -2.369) 3.171 3.162 ( -8.235 0.252 1.300) 8.341 3.177 ( -8.588 -0.293 0.768) 8.627 4.542 ( 3.528 0.729 -5.431) 6.517 4.581 ( 2.867 -0.721 -5.403) 6.159 8.109 ( 5.414 0.486 0.330) 5.446 8.132 ( 4.795 -0.368 -0.422) 4.828 8.854 ( -3.217 0.821 0.367) 3.340 8.906 ( -3.619 -0.926 0.052) 3.736 9.214 ( 2.473 0.544 0.589) 2.600 9.225 ( 1.816 0.158 0.573) 1.911 9.490 ( -3.966 0.584 1.015) 4.135 9.544 ( -4.469 -1.374 1.031) 4.787 9.721 ( -3.168 1.511 0.978) 3.644 9.804 ( -4.293 -1.603 0.557) 4.616 10.053 ( 0.368 0.108 -0.829) 0.913 10.059 ( 1.099 -0.127 -0.771) 1.348 10.136 ( -0.607 0.125 0.226) 0.659 10.145 ( 0.211 -0.241 -0.247) 0.404 11.016 ( -0.214 0.903 0.311) 0.978 11.060 ( -0.711 -0.724 -0.228) 1.040 ======================= Grid point 114 (43/72) ======================= q-point: ( 0.29 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 3.640 -0.385 5.130) 6.302 0.690 ( 6.534 1.239 1.165) 6.752 0.717 ( 7.036 -2.657 -2.051) 7.795 0.775 ( 2.254 1.848 5.002) 5.789 0.827 ( 1.531 0.022 3.555) 3.871 0.846 ( -0.694 2.571 1.380) 2.999 0.997 ( 3.661 -0.835 4.163) 5.607 1.015 ( 1.777 -3.793 2.467) 4.861 1.090 ( 1.556 4.274 0.933) 4.643 1.156 ( 0.733 1.474 2.661) 3.129 1.185 ( 5.641 2.075 3.358) 6.885 1.245 ( -0.415 1.950 -0.642) 2.094 1.327 ( 3.001 -0.753 3.045) 4.342 1.383 ( -1.594 -2.126 1.123) 2.885 1.435 ( -3.431 -0.172 0.486) 3.469 1.449 ( -5.493 0.375 -1.655) 5.750 1.505 ( -2.159 -1.841 0.515) 2.884 1.525 ( -3.652 -2.813 -3.005) 5.503 1.663 ( 0.517 3.764 4.069) 5.568 1.706 ( -2.482 0.370 -0.486) 2.556 1.777 ( 0.195 -1.377 -3.754) 4.003 1.869 ( -1.015 -1.789 1.998) 2.868 1.909 ( 5.665 0.050 1.815) 5.948 1.990 ( 1.045 -1.067 0.074) 1.495 2.089 ( 0.028 1.938 -0.013) 1.938 2.167 ( -1.785 -0.868 0.889) 2.175 2.183 ( -3.144 0.167 -2.676) 4.132 2.208 ( -1.142 -0.108 0.229) 1.170 2.325 ( -2.977 1.688 0.207) 3.428 2.403 ( -2.104 -0.854 0.013) 2.270 2.479 ( 0.511 0.373 -0.174) 0.656 2.545 ( 1.068 -2.363 -1.609) 3.051 2.655 ( -2.580 1.811 -1.460) 3.474 2.713 ( -1.266 -0.767 -2.139) 2.601 2.957 ( -11.979 0.143 1.506) 12.074 2.966 ( -11.964 -0.206 1.230) 12.029 4.622 ( 4.227 0.453 -6.525) 7.788 4.646 ( 3.391 -0.443 -6.443) 7.294 8.252 ( 9.162 0.199 0.155) 9.166 8.261 ( 8.352 -0.115 -0.433) 8.364 8.763 ( -6.163 0.746 -0.081) 6.208 8.803 ( -6.986 -0.632 -0.074) 7.015 9.263 ( 1.436 0.369 0.723) 1.650 9.280 ( 3.875 -0.160 0.391) 3.898 9.399 ( -4.636 0.851 -0.011) 4.714 9.458 ( -2.749 -1.251 1.573) 3.405 9.638 ( -5.305 1.234 0.880) 5.517 9.703 ( -5.926 -1.205 0.902) 6.114 10.061 ( 0.544 0.329 -0.585) 0.864 10.081 ( 1.072 -0.400 -0.681) 1.332 10.120 ( -0.963 0.423 0.013) 1.052 10.144 ( -0.437 -0.489 -0.676) 0.942 11.012 ( -0.124 0.621 -0.074) 0.637 11.043 ( -1.015 -0.502 -0.458) 1.221 ======================= Grid point 115 (44/72) ======================= q-point: ( 0.43 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 4.182 0.759 3.739) 5.661 0.730 ( -2.501 0.534 2.323) 3.455 0.771 ( 1.154 1.558 0.895) 2.136 0.786 ( -0.613 3.519 2.943) 4.628 0.877 ( 4.341 -2.811 0.167) 5.174 0.908 ( 1.939 -0.405 -0.195) 1.990 1.060 ( 4.140 -2.742 0.829) 5.034 1.084 ( 3.842 0.912 0.734) 4.016 1.118 ( -0.119 1.138 0.419) 1.219 1.148 ( -1.710 -0.685 0.879) 2.041 1.206 ( -0.046 2.680 -0.198) 2.687 1.274 ( -5.685 1.604 -0.345) 5.917 1.336 ( 0.574 -1.368 0.601) 1.601 1.357 ( 2.662 0.314 -1.489) 3.066 1.377 ( -0.106 -0.121 -1.175) 1.186 1.407 ( -4.997 -1.996 1.747) 5.657 1.483 ( 6.773 1.163 2.396) 7.278 1.575 ( 7.114 -2.892 0.364) 7.688 1.634 ( -5.627 0.981 0.951) 5.791 1.705 ( -0.496 -0.414 2.121) 2.218 1.733 ( -1.880 1.258 -0.038) 2.262 1.803 ( -4.824 0.311 2.422) 5.407 2.003 ( 1.990 -0.336 0.129) 2.023 2.021 ( 1.180 -0.999 -0.841) 1.760 2.105 ( 2.476 1.220 -1.015) 2.941 2.126 ( 1.022 0.935 -2.517) 2.873 2.183 ( 0.006 -1.683 0.658) 1.807 2.196 ( 0.408 -1.513 0.467) 1.635 2.261 ( -2.613 1.991 0.750) 3.369 2.328 ( -5.675 -0.746 0.015) 5.724 2.483 ( 0.539 0.488 -0.201) 0.754 2.521 ( -3.086 -0.816 -0.261) 3.203 2.650 ( 2.516 0.937 -0.557) 2.742 2.705 ( 0.033 -1.216 -0.567) 1.342 2.759 ( -6.915 0.582 0.837) 6.990 2.780 ( -6.274 -0.318 0.825) 6.336 4.686 ( 2.063 0.164 -7.239) 7.529 4.694 ( 1.220 -0.135 -7.208) 7.311 8.438 ( 9.613 0.092 -0.480) 9.626 8.445 ( 10.335 -0.154 -0.035) 10.336 8.621 ( -8.500 0.574 -0.391) 8.528 8.643 ( -9.422 -0.230 -0.109) 9.426 9.265 ( -0.353 0.136 0.465) 0.599 9.286 ( -2.575 -0.736 -0.206) 2.686 9.408 ( 5.353 1.525 0.700) 5.610 9.479 ( 4.144 -1.208 1.003) 4.432 9.525 ( -6.140 1.158 0.766) 6.296 9.585 ( -6.174 -1.081 0.911) 6.334 10.074 ( 0.823 0.357 -0.318) 0.952 10.090 ( -0.552 -0.127 -0.196) 0.599 10.111 ( 0.603 0.129 -0.638) 0.887 10.129 ( -0.983 -0.443 -0.761) 1.320 11.014 ( 0.302 0.239 -0.446) 0.590 11.024 ( -0.804 -0.160 -0.586) 1.008 ======================= Grid point 119 (45/72) ======================= q-point: ( 0.00 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 -4.367 4.110) 5.997 0.348 ( 0.000 4.367 4.110) 5.997 0.648 ( 0.000 -3.971 7.280) 8.292 0.648 ( 0.000 3.971 7.280) 8.292 0.828 ( 0.000 -1.804 7.752) 7.960 0.828 ( 0.000 1.804 7.752) 7.960 0.964 ( 0.000 -3.383 3.030) 4.541 0.964 ( 0.000 3.383 3.030) 4.541 1.175 ( 0.000 -1.555 1.396) 2.090 1.175 ( 0.000 1.555 1.396) 2.090 1.211 ( 0.000 -3.112 2.380) 3.918 1.211 ( 0.000 3.112 2.380) 3.918 1.350 ( 0.000 -4.442 2.330) 5.016 1.350 ( 0.000 4.442 2.330) 5.016 1.483 ( 0.000 -3.280 3.354) 4.692 1.483 ( 0.000 3.280 3.354) 4.692 1.600 ( 0.000 -3.044 -1.417) 3.357 1.600 ( 0.000 3.044 -1.417) 3.357 1.682 ( 0.000 -1.198 -3.376) 3.582 1.682 ( 0.000 1.198 -3.376) 3.582 1.777 ( 0.000 -0.977 -0.050) 0.978 1.777 ( 0.000 0.977 -0.050) 0.978 1.955 ( 0.000 -2.695 2.158) 3.452 1.955 ( 0.000 2.695 2.158) 3.452 2.124 ( 0.000 -2.730 -3.103) 4.133 2.124 ( 0.000 2.730 -3.103) 4.133 2.296 ( 0.000 -3.337 0.208) 3.343 2.296 ( 0.000 3.337 0.208) 3.343 2.410 ( 0.000 -0.507 2.138) 2.197 2.410 ( 0.000 0.507 2.138) 2.197 2.452 ( 0.000 -2.253 -1.811) 2.891 2.452 ( 0.000 2.253 -1.811) 2.891 2.745 ( 0.000 -1.422 -2.954) 3.279 2.745 ( 0.000 1.422 -2.954) 3.279 3.254 ( 0.000 -0.473 0.914) 1.029 3.254 ( 0.000 0.473 0.914) 1.029 4.529 ( 0.000 -1.210 -4.880) 5.027 4.529 ( 0.000 1.210 -4.880) 5.027 8.071 ( 0.000 -0.760 -0.050) 0.762 8.071 ( 0.000 0.760 -0.050) 0.762 8.911 ( 0.000 -1.526 0.351) 1.566 8.911 ( 0.000 1.526 0.351) 1.566 9.204 ( 0.000 -0.471 0.469) 0.665 9.204 ( 0.000 0.471 0.469) 0.665 9.555 ( 0.000 -1.575 1.239) 2.004 9.555 ( 0.000 1.575 1.239) 2.004 9.799 ( 0.000 -2.530 0.773) 2.646 9.799 ( 0.000 2.530 0.773) 2.646 10.047 ( 0.000 -0.092 -0.822) 0.827 10.047 ( 0.000 0.092 -0.822) 0.827 10.142 ( 0.000 -0.031 0.224) 0.226 10.142 ( 0.000 0.031 0.224) 0.226 11.044 ( 0.000 -1.272 0.091) 1.275 11.044 ( 0.000 1.272 0.091) 1.275 ======================= Grid point 121 (46/72) ======================= q-point: ( 0.14 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 10.248 -2.939 1.078) 10.715 0.476 ( 10.248 2.939 1.078) 10.715 0.653 ( 1.284 -4.010 6.324) 7.597 0.653 ( 1.284 4.010 6.324) 7.597 0.864 ( 3.380 -2.059 7.752) 8.704 0.864 ( 3.380 2.059 7.752) 8.704 0.946 ( -1.826 -3.273 2.767) 4.658 0.946 ( -1.826 3.273 2.767) 4.658 1.152 ( -0.574 -1.618 2.138) 2.742 1.152 ( -0.574 1.618 2.138) 2.742 1.230 ( 0.723 -3.622 1.608) 4.028 1.230 ( 0.723 3.622 1.608) 4.028 1.347 ( -0.644 -4.075 0.632) 4.174 1.347 ( -0.644 4.075 0.632) 4.174 1.474 ( -0.854 -2.534 2.677) 3.784 1.474 ( -0.854 2.534 2.677) 3.784 1.563 ( -3.371 -1.894 -1.739) 4.240 1.563 ( -3.371 1.894 -1.739) 4.240 1.716 ( 2.584 -1.793 -0.969) 3.291 1.716 ( 2.584 1.793 -0.969) 3.291 1.756 ( -1.400 -1.239 0.087) 1.872 1.756 ( -1.400 1.239 0.087) 1.872 1.953 ( -0.286 -2.193 0.880) 2.380 1.953 ( -0.286 2.193 0.880) 2.380 2.122 ( 0.066 -1.819 -1.700) 2.491 2.122 ( 0.066 1.819 -1.700) 2.491 2.269 ( -2.809 -1.779 0.746) 3.408 2.269 ( -2.809 1.779 0.746) 3.408 2.400 ( -0.926 -1.388 -0.101) 1.671 2.400 ( -0.926 1.388 -0.101) 1.671 2.471 ( 1.613 -1.487 -0.667) 2.293 2.471 ( 1.613 1.487 -0.667) 2.293 2.727 ( -1.719 -1.218 -2.671) 3.402 2.727 ( -1.719 1.218 -2.671) 3.402 3.169 ( -8.420 -0.371 1.066) 8.495 3.169 ( -8.420 0.371 1.066) 8.495 4.562 ( 3.193 -1.026 -5.405) 6.361 4.562 ( 3.193 1.026 -5.405) 6.361 8.121 ( 5.097 -0.593 -0.077) 5.132 8.121 ( 5.097 0.593 -0.077) 5.132 8.879 ( -3.337 -1.414 0.208) 3.630 8.879 ( -3.337 1.414 0.208) 3.630 9.225 ( 2.060 -0.304 0.436) 2.128 9.225 ( 2.060 0.304 0.436) 2.128 9.511 ( -4.180 -1.424 1.212) 4.579 9.511 ( -4.180 1.424 1.212) 4.579 9.762 ( -3.646 -2.165 0.861) 4.327 9.762 ( -3.646 2.165 0.861) 4.327 10.056 ( 0.734 -0.162 -0.793) 1.093 10.056 ( 0.734 0.162 -0.793) 1.093 10.140 ( -0.236 -0.235 0.046) 0.336 10.140 ( -0.236 0.235 0.046) 0.336 11.039 ( -0.481 -1.145 -0.029) 1.243 11.039 ( -0.481 1.145 -0.029) 1.243 ======================= Grid point 123 (47/72) ======================= q-point: ( 0.29 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 4.945 -4.084 1.741) 6.646 0.628 ( 4.945 4.084 1.741) 6.646 0.733 ( 6.076 -2.330 1.184) 6.614 0.733 ( 6.076 2.330 1.184) 6.614 0.903 ( -1.761 -3.461 3.023) 4.921 0.903 ( -1.761 3.461 3.023) 4.921 0.949 ( 4.893 -2.625 4.498) 7.145 0.949 ( 4.893 2.625 4.498) 7.145 1.159 ( 0.444 -1.660 1.616) 2.359 1.159 ( 0.444 1.660 1.616) 2.359 1.256 ( 2.403 -2.723 1.319) 3.864 1.256 ( 2.403 2.723 1.319) 3.864 1.324 ( -0.820 -2.083 0.666) 2.336 1.324 ( -0.820 2.083 0.666) 2.336 1.450 ( -2.771 -1.771 1.148) 3.483 1.450 ( -2.771 1.771 1.148) 3.483 1.480 ( -3.519 -1.236 -2.538) 4.511 1.480 ( -3.519 1.236 -2.538) 4.511 1.714 ( -1.336 -0.186 1.595) 2.089 1.714 ( -1.336 0.186 1.595) 2.089 1.790 ( 2.373 -3.485 0.606) 4.259 1.790 ( 2.373 3.485 0.606) 4.259 1.951 ( 0.933 -2.341 -0.202) 2.528 1.951 ( 0.933 2.341 -0.202) 2.528 2.135 ( 1.207 -2.023 0.506) 2.409 2.135 ( 1.207 2.023 0.506) 2.409 2.195 ( -4.458 -0.792 -0.492) 4.555 2.195 ( -4.458 0.792 -0.492) 4.555 2.371 ( -2.324 -2.142 -0.367) 3.181 2.371 ( -2.324 2.142 -0.367) 3.181 2.500 ( 0.967 -1.658 -0.810) 2.083 2.500 ( 0.967 1.658 -0.810) 2.083 2.690 ( -1.806 -1.396 -1.855) 2.941 2.690 ( -1.806 1.396 -1.855) 2.941 2.961 ( -11.969 -0.237 1.407) 12.054 2.961 ( -11.969 0.237 1.407) 12.054 4.634 ( 3.815 -0.634 -6.460) 7.529 4.634 ( 3.815 0.634 -6.460) 7.529 8.257 ( 8.738 -0.216 -0.163) 8.742 8.257 ( 8.738 0.216 -0.163) 8.742 8.784 ( -6.503 -1.075 -0.095) 6.592 8.784 ( -6.503 1.075 -0.095) 6.592 9.273 ( 2.168 -0.477 0.300) 2.240 9.273 ( 2.168 0.477 0.300) 2.240 9.426 ( -3.237 -1.569 1.058) 3.750 9.426 ( -3.237 1.569 1.058) 3.750 9.671 ( -5.602 -1.714 0.906) 5.928 9.671 ( -5.602 1.714 0.906) 5.928 10.071 ( 0.762 -0.495 -0.615) 1.097 10.071 ( 0.762 0.495 -0.615) 1.097 10.131 ( -0.634 -0.606 -0.280) 0.921 10.131 ( -0.634 0.606 -0.280) 0.921 11.028 ( -0.589 -0.791 -0.308) 1.033 11.028 ( -0.589 0.791 -0.308) 1.033 ======================= Grid point 125 (48/72) ======================= q-point: ( 0.43 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 2.842 -2.931 2.533) 4.805 0.704 ( 2.842 2.931 2.533) 4.805 0.795 ( 0.134 -1.334 -0.918) 1.625 0.795 ( 0.134 1.334 -0.918) 1.625 0.894 ( 0.799 -2.110 1.860) 2.924 0.894 ( 0.799 2.110 1.860) 2.924 1.042 ( 3.911 -1.940 2.086) 4.838 1.042 ( 3.911 1.940 2.086) 4.838 1.149 ( -1.567 -0.425 0.369) 1.665 1.149 ( -1.567 0.425 0.369) 1.665 1.265 ( 0.301 -2.593 0.037) 2.611 1.265 ( 0.301 2.593 0.037) 2.611 1.349 ( -4.545 -2.582 0.288) 5.235 1.349 ( -4.545 2.582 0.288) 5.235 1.369 ( 1.773 -0.512 -1.273) 2.241 1.369 ( 1.773 0.512 -1.273) 2.241 1.519 ( 7.171 -2.215 1.401) 7.635 1.519 ( 7.171 2.215 1.401) 7.635 1.665 ( -5.224 -1.919 0.817) 5.625 1.665 ( -5.224 1.919 0.817) 5.625 1.785 ( -1.438 -2.031 1.992) 3.188 1.785 ( -1.438 2.031 1.992) 3.188 2.003 ( 2.424 -0.437 0.198) 2.471 2.003 ( 2.424 0.437 0.198) 2.471 2.138 ( -0.176 -1.349 -3.028) 3.320 2.138 ( -0.176 1.349 -3.028) 3.320 2.162 ( 1.496 -1.190 1.523) 2.444 2.162 ( 1.496 1.190 1.523) 2.444 2.302 ( -4.521 -1.669 0.442) 4.839 2.302 ( -4.521 1.669 0.442) 4.839 2.500 ( -0.655 -1.024 -0.465) 1.301 2.500 ( -0.655 1.024 -0.465) 1.301 2.676 ( 0.603 -1.397 -0.473) 1.594 2.676 ( 0.603 1.397 -0.473) 1.594 2.771 ( -6.401 -0.515 0.860) 6.479 2.771 ( -6.401 0.515 0.860) 6.479 4.690 ( 1.646 -0.212 -7.203) 7.391 4.690 ( 1.646 0.212 -7.203) 7.391 8.441 ( 9.831 -0.188 -0.291) 9.837 8.441 ( 9.831 0.188 -0.291) 9.837 8.634 ( -8.805 -0.603 -0.263) 8.830 8.634 ( -8.805 0.603 -0.263) 8.830 9.271 ( -1.294 -0.519 0.131) 1.400 9.271 ( -1.294 0.519 0.131) 1.400 9.445 ( 4.560 -1.804 0.865) 4.979 9.445 ( 4.560 1.804 0.865) 4.979 9.555 ( -6.148 -1.558 0.842) 6.397 9.555 ( -6.148 1.558 0.842) 6.397 10.084 ( 0.522 -0.457 -0.342) 0.773 10.084 ( 0.522 0.457 -0.342) 0.773 10.118 ( -0.566 -0.513 -0.565) 0.950 10.118 ( -0.566 0.513 -0.565) 0.950 11.020 ( -0.259 -0.282 -0.541) 0.663 11.020 ( -0.259 0.282 -0.541) 0.663 ======================= Grid point 140 (49/72) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 0.000 3.711) 3.711 0.544 ( 0.000 0.000 3.846) 3.846 0.729 ( 0.000 0.000 1.191) 1.191 0.864 ( 0.000 0.000 2.534) 2.534 0.948 ( 0.000 0.000 7.821) 7.821 0.951 ( 0.000 0.000 6.955) 6.955 1.023 ( 0.000 0.000 3.989) 3.989 1.048 ( 0.000 0.000 4.225) 4.225 1.086 ( 0.000 0.000 0.193) 0.193 1.171 ( 0.000 0.000 1.491) 1.491 1.183 ( 0.000 0.000 2.642) 2.642 1.211 ( 0.000 0.000 1.014) 1.014 1.254 ( 0.000 0.000 3.659) 3.659 1.489 ( 0.000 0.000 -1.101) 1.101 1.495 ( 0.000 0.000 -4.042) 4.042 1.570 ( 0.000 0.000 3.513) 3.513 1.584 ( 0.000 0.000 -3.879) 3.879 1.586 ( 0.000 0.000 -3.213) 3.213 1.670 ( 0.000 0.000 -2.013) 2.013 1.780 ( 0.000 0.000 2.325) 2.325 1.814 ( 0.000 0.000 1.573) 1.573 1.824 ( 0.000 0.000 3.298) 3.298 1.944 ( 0.000 0.000 7.741) 7.741 1.980 ( 0.000 0.000 -1.286) 1.286 1.986 ( 0.000 0.000 -2.884) 2.884 2.089 ( 0.000 0.000 -6.035) 6.035 2.183 ( 0.000 0.000 -0.514) 0.514 2.404 ( 0.000 0.000 -6.955) 6.955 2.405 ( 0.000 0.000 1.292) 1.292 2.426 ( 0.000 0.000 1.388) 1.388 2.464 ( 0.000 0.000 3.351) 3.351 2.479 ( 0.000 0.000 2.396) 2.396 2.619 ( 0.000 0.000 -3.788) 3.788 2.737 ( 0.000 0.000 -2.233) 2.233 3.264 ( 0.000 0.000 1.015) 1.015 3.277 ( 0.000 0.000 0.513) 0.513 4.411 ( 0.000 0.000 -3.684) 3.684 4.468 ( 0.000 0.000 -4.391) 4.391 8.060 ( 0.000 0.000 0.539) 0.539 8.071 ( 0.000 0.000 -1.140) 1.140 8.908 ( 0.000 0.000 2.146) 2.146 8.953 ( 0.000 0.000 0.127) 0.127 9.194 ( 0.000 0.000 0.562) 0.562 9.215 ( 0.000 0.000 0.202) 0.202 9.546 ( 0.000 0.000 0.995) 0.995 9.608 ( 0.000 0.000 -0.325) 0.325 9.747 ( 0.000 0.000 0.404) 0.404 9.865 ( 0.000 0.000 -0.453) 0.453 10.033 ( 0.000 0.000 -0.677) 0.677 10.034 ( 0.000 0.000 -0.386) 0.386 10.142 ( 0.000 0.000 -0.048) 0.048 10.147 ( 0.000 0.000 0.210) 0.210 11.020 ( 0.000 0.000 0.655) 0.655 11.073 ( 0.000 0.000 -0.140) 0.140 ======================= Grid point 141 (50/72) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 11.671 0.000 1.185) 11.731 0.603 ( 5.387 0.000 1.715) 5.653 0.724 ( -0.453 0.000 1.970) 2.022 0.822 ( -2.534 0.000 2.821) 3.792 0.910 ( -3.097 0.000 6.643) 7.329 0.997 ( 2.992 0.000 4.730) 5.597 1.003 ( -2.844 0.000 2.611) 3.861 1.046 ( -0.025 0.000 4.203) 4.203 1.118 ( -2.085 0.000 1.918) 2.833 1.125 ( 4.864 0.000 3.424) 5.948 1.186 ( -1.651 0.000 0.756) 1.816 1.229 ( 1.680 0.000 1.885) 2.525 1.317 ( 5.032 0.000 2.973) 5.844 1.460 ( -2.613 0.000 -2.246) 3.445 1.463 ( -3.289 0.000 -2.244) 3.982 1.526 ( -2.550 0.000 -0.991) 2.736 1.530 ( -3.806 0.000 -1.712) 4.174 1.638 ( 1.679 0.000 -4.219) 4.541 1.673 ( -0.787 0.000 2.879) 2.985 1.736 ( -4.496 0.000 0.101) 4.497 1.743 ( -2.766 0.000 2.139) 3.496 1.854 ( 1.194 0.000 1.119) 1.636 1.944 ( 0.859 0.000 -1.020) 1.333 1.985 ( 3.505 0.000 7.263) 8.064 2.059 ( -2.768 0.000 -5.845) 6.467 2.089 ( 5.492 0.000 -1.107) 5.603 2.167 ( -1.584 0.000 -0.734) 1.746 2.336 ( -4.845 0.000 1.935) 5.217 2.414 ( 0.557 0.000 -5.040) 5.070 2.427 ( -3.673 0.000 2.713) 4.566 2.463 ( 1.545 0.000 0.694) 1.694 2.489 ( 1.307 0.000 0.745) 1.505 2.623 ( 0.311 0.000 -2.985) 3.001 2.715 ( -2.124 0.000 -1.972) 2.899 3.183 ( -8.081 0.000 1.024) 8.146 3.193 ( -8.302 0.000 0.663) 8.328 4.440 ( 2.748 0.000 -4.088) 4.925 4.489 ( 2.056 0.000 -4.635) 5.071 8.113 ( 5.380 0.000 0.455) 5.399 8.117 ( 4.694 0.000 -1.134) 4.829 8.870 ( -3.881 0.000 1.765) 4.263 8.916 ( -3.832 0.000 0.055) 3.832 9.219 ( 2.635 0.000 0.554) 2.692 9.231 ( 1.527 0.000 -0.065) 1.529 9.500 ( -4.538 0.000 0.963) 4.639 9.568 ( -3.802 0.000 -0.013) 3.802 9.716 ( -3.082 0.000 0.362) 3.103 9.824 ( -3.927 0.000 -0.083) 3.928 10.037 ( 0.419 0.000 -0.577) 0.713 10.048 ( 1.130 0.000 -0.531) 1.249 10.139 ( -0.824 0.000 0.183) 0.844 10.142 ( -0.107 0.000 -0.274) 0.294 11.016 ( -0.422 0.000 0.505) 0.658 11.063 ( -0.976 0.000 -0.220) 1.000 ======================= Grid point 142 (51/72) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 10.449 0.000 -0.567) 10.465 0.716 ( 5.923 0.000 -1.814) 6.195 0.717 ( 0.061 0.000 2.909) 2.910 0.790 ( -1.078 0.000 1.421) 1.783 0.850 ( -2.493 0.000 5.794) 6.307 0.941 ( -2.883 0.000 1.004) 3.052 1.023 ( 0.796 0.000 3.127) 3.226 1.073 ( 2.260 0.000 2.486) 3.360 1.111 ( 0.993 0.000 1.802) 2.057 1.157 ( -0.969 0.000 0.252) 1.002 1.231 ( -1.511 0.000 0.991) 1.807 1.252 ( 6.863 0.000 3.530) 7.718 1.370 ( -4.567 0.000 0.358) 4.581 1.406 ( -2.688 0.000 -1.911) 3.299 1.413 ( 2.685 0.000 0.381) 2.712 1.443 ( -5.128 0.000 -1.140) 5.253 1.505 ( 0.742 0.000 0.047) 0.743 1.612 ( -3.741 0.000 1.882) 4.188 1.622 ( -0.335 0.000 0.212) 0.396 1.703 ( -1.044 0.000 1.268) 1.643 1.728 ( 0.942 0.000 -2.778) 2.934 1.878 ( 1.508 0.000 1.557) 2.167 1.995 ( -3.529 0.000 -5.651) 6.662 2.000 ( 4.251 0.000 -0.260) 4.259 2.032 ( -0.735 0.000 2.876) 2.969 2.150 ( -1.757 0.000 -0.505) 1.828 2.155 ( 2.247 0.000 1.739) 2.841 2.252 ( -1.482 0.000 2.523) 2.926 2.334 ( -5.542 0.000 0.914) 5.616 2.406 ( -1.562 0.000 -1.499) 2.165 2.480 ( 0.326 0.000 0.460) 0.564 2.534 ( 3.297 0.000 -1.816) 3.764 2.613 ( -2.372 0.000 -0.526) 2.429 2.678 ( -0.533 0.000 -2.067) 2.134 2.980 ( -12.146 0.000 0.945) 12.183 2.989 ( -11.771 0.000 0.904) 11.805 4.503 ( 3.436 0.000 -4.926) 6.006 4.535 ( 2.396 0.000 -5.194) 5.720 8.244 ( 8.237 0.000 -1.108) 8.311 8.256 ( 9.114 0.000 0.253) 9.117 8.763 ( -7.034 0.000 0.748) 7.074 8.809 ( -7.250 0.000 -0.052) 7.250 9.261 ( 1.026 0.000 -0.777) 1.287 9.292 ( 4.850 0.000 0.484) 4.874 9.392 ( -6.026 0.000 0.835) 6.084 9.497 ( -2.281 0.000 0.827) 2.426 9.635 ( -5.268 0.000 0.303) 5.277 9.728 ( -5.763 0.000 0.359) 5.774 10.048 ( 0.723 0.000 -0.371) 0.812 10.072 ( 1.304 0.000 -0.617) 1.442 10.118 ( -1.351 0.000 0.107) 1.355 10.135 ( -0.588 0.000 -0.570) 0.819 11.007 ( -0.383 0.000 0.145) 0.410 11.040 ( -1.350 0.000 -0.372) 1.401 ======================= Grid point 143 (52/72) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 1.406 0.000 2.267) 2.668 0.762 ( 1.815 0.000 -0.067) 1.816 0.765 ( -1.702 0.000 1.451) 2.237 0.790 ( -0.888 0.000 1.071) 1.391 0.879 ( 5.128 0.000 -0.986) 5.222 0.916 ( 0.198 0.000 -0.743) 0.769 1.069 ( 3.571 0.000 1.974) 4.080 1.116 ( 2.342 0.000 0.359) 2.370 1.120 ( -0.743 0.000 0.508) 0.900 1.161 ( 2.092 0.000 1.223) 2.423 1.179 ( -3.602 0.000 0.458) 3.631 1.253 ( -6.277 0.000 -0.142) 6.279 1.314 ( -0.049 0.000 -2.179) 2.180 1.348 ( -3.718 0.000 0.315) 3.731 1.393 ( 2.305 0.000 0.959) 2.497 1.476 ( -4.900 0.000 2.054) 5.313 1.519 ( 7.992 0.000 2.126) 8.270 1.617 ( 5.328 0.000 1.183) 5.458 1.641 ( -3.821 0.000 0.543) 3.860 1.719 ( -3.234 0.000 -1.422) 3.533 1.728 ( 7.736 0.000 2.197) 8.042 1.878 ( -4.335 0.000 4.735) 6.420 1.943 ( -0.810 0.000 -5.374) 5.434 1.975 ( -3.404 0.000 -3.705) 5.032 2.051 ( -0.392 0.000 -2.223) 2.257 2.076 ( -0.962 0.000 -2.106) 2.315 2.246 ( 5.854 0.000 3.430) 6.785 2.252 ( -1.302 0.000 1.823) 2.240 2.263 ( -0.175 0.000 1.914) 1.922 2.349 ( -4.391 0.000 1.030) 4.510 2.487 ( 1.111 0.000 0.847) 1.397 2.540 ( -4.110 0.000 0.780) 4.184 2.616 ( 5.471 0.000 -1.499) 5.673 2.701 ( 2.646 0.000 -1.090) 2.862 2.760 ( -9.783 0.000 0.121) 9.784 2.793 ( -7.556 0.000 0.314) 7.562 4.557 ( 1.849 0.000 -5.559) 5.859 4.568 ( 0.696 0.000 -5.631) 5.674 8.421 ( 9.790 0.000 -0.953) 9.836 8.448 ( 10.483 0.000 0.044) 10.483 8.606 ( -9.178 0.000 -0.362) 9.185 8.644 ( -9.669 0.000 -0.069) 9.669 9.264 ( 0.003 0.000 -0.628) 0.628 9.295 ( -3.559 0.000 0.326) 3.574 9.400 ( 6.161 0.000 0.375) 6.173 9.514 ( 3.738 0.000 1.061) 3.886 9.521 ( -6.318 0.000 0.302) 6.325 9.613 ( -5.978 0.000 0.686) 6.017 10.066 ( 1.102 0.000 -0.169) 1.115 10.090 ( -1.412 0.000 -0.009) 1.412 10.096 ( 1.274 0.000 -0.633) 1.422 10.119 ( -1.052 0.000 -0.651) 1.238 11.005 ( 0.203 0.000 -0.223) 0.301 11.016 ( -0.971 0.000 -0.412) 1.055 ======================= Grid point 147 (53/72) ======================= q-point: ( 0.00 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.000 3.661 3.681) 5.192 0.510 ( 0.000 -3.001 3.781) 4.827 0.743 ( 0.000 1.343 4.346) 4.549 0.883 ( 0.000 -4.518 7.475) 8.734 0.896 ( 0.000 2.678 3.212) 4.182 0.965 ( 0.000 1.611 7.032) 7.214 1.017 ( 0.000 -2.178 4.275) 4.798 1.079 ( 0.000 -1.540 0.952) 1.811 1.081 ( 0.000 4.351 0.254) 4.359 1.179 ( 0.000 0.305 2.235) 2.255 1.187 ( 0.000 1.803 -0.811) 1.978 1.211 ( 0.000 -0.282 0.704) 0.758 1.322 ( 0.000 3.420 1.722) 3.829 1.438 ( 0.000 -2.049 -0.821) 2.207 1.490 ( 0.000 -2.524 -3.185) 4.064 1.543 ( 0.000 -1.395 -1.724) 2.218 1.593 ( 0.000 0.885 -3.369) 3.483 1.606 ( 0.000 2.154 5.526) 5.931 1.659 ( 0.000 -1.264 -2.084) 2.437 1.771 ( 0.000 0.136 1.385) 1.392 1.773 ( 0.000 -4.041 5.128) 6.529 1.815 ( 0.000 -0.524 1.800) 1.875 1.972 ( 0.000 1.828 5.452) 5.750 2.000 ( 0.000 1.152 0.021) 1.152 2.008 ( 0.000 1.875 -3.192) 3.702 2.080 ( 0.000 -0.857 -5.346) 5.414 2.199 ( 0.000 1.809 -1.397) 2.285 2.349 ( 0.000 -3.855 -4.418) 5.864 2.418 ( 0.000 1.170 1.164) 1.651 2.432 ( 0.000 0.627 1.514) 1.639 2.470 ( 0.000 -0.761 2.239) 2.365 2.474 ( 0.000 -0.226 1.619) 1.635 2.636 ( 0.000 1.621 -4.025) 4.339 2.721 ( 0.000 -1.485 -2.745) 3.121 3.266 ( 0.000 0.172 0.942) 0.958 3.275 ( 0.000 -0.162 0.592) 0.613 4.419 ( 0.000 0.741 -3.794) 3.866 4.459 ( 0.000 -0.741 -4.294) 4.358 8.062 ( 0.000 0.203 0.293) 0.356 8.070 ( 0.000 -0.097 -0.875) 0.881 8.911 ( 0.000 0.414 1.835) 1.881 8.946 ( 0.000 -0.706 0.339) 0.784 9.201 ( 0.000 0.609 0.514) 0.796 9.216 ( 0.000 0.014 0.239) 0.239 9.552 ( 0.000 0.540 0.853) 1.010 9.596 ( 0.000 -1.054 -0.074) 1.057 9.765 ( 0.000 1.567 0.325) 1.600 9.848 ( 0.000 -1.529 -0.266) 1.552 10.033 ( 0.000 0.013 -0.622) 0.622 10.034 ( 0.000 -0.016 -0.451) 0.451 10.143 ( 0.000 0.070 -0.003) 0.070 10.147 ( 0.000 -0.068 0.175) 0.188 11.029 ( 0.000 0.718 0.510) 0.881 11.066 ( 0.000 -0.660 -0.053) 0.662 ======================= Grid point 148 (54/72) ======================= q-point: ( 0.14 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 9.864 1.796 1.331) 10.114 0.571 ( 5.525 -2.661 1.796) 6.389 0.735 ( -0.609 1.017 4.910) 5.052 0.837 ( -1.615 -0.531 4.362) 4.682 0.921 ( -0.808 -0.376 3.731) 3.836 0.941 ( -2.255 2.169 4.203) 5.240 1.036 ( 1.899 -1.590 4.436) 5.080 1.055 ( -0.563 -0.643 1.511) 1.736 1.129 ( -1.893 2.388 1.305) 3.315 1.139 ( 4.246 1.817 3.042) 5.530 1.204 ( -0.812 0.749 0.357) 1.161 1.230 ( 1.575 0.236 0.237) 1.610 1.346 ( 2.697 1.215 1.860) 3.494 1.412 ( -2.563 -2.200 -0.896) 3.494 1.455 ( -2.856 -1.066 -2.575) 3.991 1.512 ( -2.595 -0.379 -1.001) 2.807 1.564 ( -3.808 1.042 1.133) 4.107 1.615 ( -0.698 -1.446 -2.551) 3.015 1.647 ( -0.485 -0.979 0.680) 1.287 1.724 ( -2.317 -1.280 -0.453) 2.685 1.766 ( -0.432 1.786 3.375) 3.842 1.865 ( 3.241 -0.575 2.748) 4.288 1.925 ( -2.169 0.245 0.921) 2.369 1.999 ( 1.021 -0.395 2.129) 2.394 2.054 ( -0.414 0.760 -3.274) 3.387 2.102 ( 3.586 0.131 -1.178) 3.777 2.191 ( -0.758 2.472 -1.546) 3.012 2.333 ( -3.280 -1.746 0.642) 3.771 2.375 ( -1.199 -0.520 -1.752) 2.186 2.431 ( -2.832 -0.822 0.968) 3.104 2.467 ( 1.315 0.408 0.897) 1.643 2.493 ( 1.203 -0.103 0.966) 1.546 2.635 ( -0.108 1.197 -3.382) 3.590 2.702 ( -1.790 -1.193 -2.428) 3.244 3.185 ( -8.116 0.134 0.974) 8.175 3.192 ( -8.271 -0.127 0.723) 8.303 4.447 ( 2.651 0.652 -4.176) 4.989 4.482 ( 2.161 -0.646 -4.563) 5.090 8.114 ( 5.242 0.101 0.161) 5.245 8.117 ( 4.820 -0.003 -0.824) 4.890 8.875 ( -3.791 0.487 1.483) 4.100 8.909 ( -3.799 -0.674 0.222) 3.864 9.224 ( 2.341 0.403 0.447) 2.417 9.232 ( 1.637 0.078 0.066) 1.640 9.506 ( -4.388 0.644 0.860) 4.518 9.555 ( -3.855 -1.096 0.176) 4.011 9.733 ( -3.205 1.438 0.317) 3.527 9.808 ( -3.795 -1.375 0.008) 4.037 10.039 ( 0.528 0.129 -0.570) 0.787 10.046 ( 1.030 -0.134 -0.536) 1.169 10.139 ( -0.725 0.021 0.129) 0.736 10.141 ( -0.224 -0.043 -0.187) 0.296 11.023 ( -0.507 0.643 0.375) 0.901 11.057 ( -0.899 -0.592 -0.139) 1.085 ======================= Grid point 149 (55/72) ======================= q-point: ( 0.29 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 7.705 -0.917 0.175) 7.762 0.683 ( 5.461 -2.145 -0.878) 5.933 0.736 ( 1.267 1.220 3.747) 4.139 0.839 ( 1.617 1.505 1.390) 2.610 0.872 ( -2.761 -0.025 1.824) 3.310 0.892 ( -2.457 1.470 2.544) 3.830 1.056 ( 0.486 -2.529 1.911) 3.206 1.074 ( 1.475 -0.125 3.193) 3.520 1.109 ( 0.497 3.289 0.847) 3.432 1.184 ( -0.701 1.314 0.243) 1.509 1.228 ( 0.380 0.791 1.173) 1.465 1.269 ( 5.631 1.113 3.047) 6.499 1.350 ( -3.322 -1.839 -0.384) 3.817 1.386 ( -2.085 -1.254 -1.940) 3.112 1.434 ( 3.007 1.506 1.387) 3.638 1.442 ( -5.293 -0.282 -0.145) 5.302 1.494 ( -0.600 -1.075 1.090) 1.644 1.538 ( -4.709 -3.354 1.804) 6.056 1.660 ( 0.392 0.831 -3.054) 3.190 1.707 ( 0.377 -1.106 -3.066) 3.281 1.753 ( -1.122 3.671 3.584) 5.251 1.894 ( -0.228 0.735 1.095) 1.338 1.938 ( 1.826 -2.371 -1.131) 3.199 2.005 ( 1.676 -1.509 1.194) 2.552 2.060 ( -0.753 2.201 -1.116) 2.580 2.139 ( -0.398 -1.032 -0.071) 1.108 2.178 ( -1.000 2.035 0.682) 2.367 2.260 ( -1.802 0.037 2.868) 3.387 2.328 ( -3.876 0.024 -0.214) 3.882 2.391 ( -1.535 -1.355 -1.491) 2.533 2.481 ( 0.273 0.275 0.494) 0.628 2.523 ( 1.712 -1.078 -0.429) 2.068 2.625 ( -1.307 1.060 -1.542) 2.282 2.671 ( -0.524 -0.691 -2.119) 2.290 2.981 ( -12.086 0.125 0.949) 12.124 2.988 ( -11.819 -0.120 0.923) 11.855 4.508 ( 3.289 0.435 -4.976) 5.981 4.531 ( 2.554 -0.414 -5.165) 5.777 8.246 ( 8.345 0.175 -0.898) 8.395 8.255 ( 8.954 -0.115 0.046) 8.955 8.770 ( -6.982 0.576 0.585) 7.031 8.803 ( -7.164 -0.574 -0.004) 7.187 9.264 ( 1.146 0.300 -0.584) 1.321 9.287 ( 3.396 -0.497 0.301) 3.445 9.408 ( -4.644 1.425 0.885) 4.937 9.482 ( -2.415 -1.322 0.869) 2.887 9.649 ( -5.338 1.255 0.319) 5.492 9.715 ( -5.691 -1.194 0.359) 5.826 10.052 ( 0.791 0.296 -0.396) 0.933 10.068 ( 1.188 -0.310 -0.564) 1.351 10.120 ( -1.200 0.231 0.008) 1.222 10.133 ( -0.674 -0.234 -0.461) 0.849 11.012 ( -0.529 0.442 0.053) 0.691 11.035 ( -1.213 -0.404 -0.313) 1.316 ======================= Grid point 150 (56/72) ======================= q-point: ( 0.43 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 2.360 -0.382 2.224) 3.265 0.754 ( -0.584 0.250 -0.135) 0.649 0.764 ( 2.486 -0.577 -0.632) 2.629 0.813 ( -2.891 0.054 0.188) 2.898 0.889 ( 2.340 -0.563 0.524) 2.463 0.898 ( 1.945 1.390 -0.442) 2.432 1.082 ( 2.709 -1.765 1.172) 3.439 1.106 ( 2.433 -0.391 1.176) 2.730 1.123 ( 0.022 2.500 0.543) 2.558 1.167 ( -2.442 0.216 0.870) 2.601 1.214 ( 0.173 2.571 1.093) 2.799 1.274 ( -5.297 1.830 0.226) 5.609 1.315 ( 0.190 0.121 -2.066) 2.078 1.348 ( -3.099 0.059 0.369) 3.121 1.373 ( 2.001 -1.639 0.903) 2.740 1.446 ( -4.473 -2.773 1.900) 5.595 1.527 ( 7.095 0.694 1.945) 7.390 1.585 ( 5.860 -2.043 1.207) 6.322 1.650 ( -2.175 0.679 0.652) 2.370 1.701 ( -2.557 -1.404 -0.997) 3.082 1.762 ( 4.042 2.407 1.094) 4.830 1.856 ( -3.352 -1.715 1.220) 3.957 1.965 ( -0.819 1.522 -1.775) 2.478 1.988 ( -3.838 1.041 -2.673) 4.791 2.058 ( -1.241 0.388 -2.544) 2.857 2.070 ( 0.805 -0.414 -2.060) 2.250 2.228 ( 3.280 -0.882 3.420) 4.821 2.248 ( 0.177 -0.901 3.096) 3.230 2.282 ( -0.290 1.587 0.869) 1.833 2.341 ( -3.875 -0.787 0.817) 4.038 2.488 ( 0.938 0.152 0.688) 1.173 2.524 ( -2.137 -1.233 0.388) 2.498 2.632 ( 3.553 1.220 -1.134) 3.925 2.688 ( 1.811 -1.092 -1.014) 2.345 2.768 ( -8.665 0.613 0.146) 8.688 2.790 ( -7.597 -0.301 0.305) 7.609 4.558 ( 1.683 0.163 -5.584) 5.834 4.566 ( 0.867 -0.129 -5.635) 5.702 8.424 ( 9.726 0.279 -0.828) 9.765 8.443 ( 10.132 -0.426 -0.136) 10.142 8.614 ( -8.974 0.646 -0.328) 9.003 8.641 ( -9.424 -0.347 -0.139) 9.431 9.264 ( -0.336 0.104 -0.509) 0.619 9.284 ( -2.487 -0.752 0.127) 2.601 9.421 ( 5.189 1.722 0.556) 5.496 9.499 ( 3.633 -1.302 0.965) 3.978 9.536 ( -6.001 1.242 0.414) 6.142 9.600 ( -5.985 -1.138 0.649) 6.127 10.069 ( 1.055 0.324 -0.191) 1.120 10.087 ( 0.098 -0.318 -0.202) 0.389 10.100 ( -0.207 0.296 -0.456) 0.581 10.116 ( -1.029 -0.300 -0.591) 1.223 11.007 ( 0.029 0.164 -0.262) 0.310 11.015 ( -0.801 -0.135 -0.395) 0.903 ======================= Grid point 154 (57/72) ======================= q-point: ( 0.00 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 -4.410 3.706) 5.760 0.428 ( 0.000 4.410 3.706) 5.760 0.793 ( 0.000 -3.499 7.349) 8.140 0.793 ( 0.000 3.499 7.349) 8.140 0.957 ( 0.000 -2.735 5.094) 5.782 0.957 ( 0.000 2.735 5.094) 5.782 1.024 ( 0.000 -2.989 3.160) 4.350 1.024 ( 0.000 2.989 3.160) 4.350 1.180 ( 0.000 -3.704 -3.843) 5.337 1.180 ( 0.000 3.704 -3.843) 5.337 1.197 ( 0.000 -0.980 0.933) 1.353 1.197 ( 0.000 0.980 0.933) 1.353 1.371 ( 0.000 -3.715 -0.517) 3.750 1.371 ( 0.000 3.715 -0.517) 3.750 1.503 ( 0.000 -2.720 -0.070) 2.721 1.503 ( 0.000 2.720 -0.070) 2.721 1.623 ( 0.000 -1.798 -2.516) 3.092 1.623 ( 0.000 1.798 -2.516) 3.092 1.677 ( 0.000 -4.440 6.624) 7.974 1.677 ( 0.000 4.440 6.624) 7.974 1.791 ( 0.000 -1.417 1.213) 1.865 1.791 ( 0.000 1.417 1.213) 1.865 2.003 ( 0.000 -0.894 2.859) 2.996 2.003 ( 0.000 0.894 2.859) 2.996 2.051 ( 0.000 -1.843 -4.049) 4.448 2.051 ( 0.000 1.843 -4.049) 4.448 2.263 ( 0.000 -3.896 -3.191) 5.036 2.263 ( 0.000 3.896 -3.191) 5.036 2.450 ( 0.000 -1.483 1.443) 2.069 2.450 ( 0.000 -1.120 1.744) 2.073 2.450 ( 0.000 1.324 1.573) 2.056 2.450 ( 0.000 1.279 1.615) 2.060 2.680 ( 0.000 -2.198 -3.654) 4.264 2.680 ( 0.000 2.198 -3.654) 4.264 3.271 ( 0.000 -0.231 0.769) 0.803 3.271 ( 0.000 0.231 0.769) 0.803 4.439 ( 0.000 -1.048 -4.051) 4.185 4.439 ( 0.000 1.048 -4.051) 4.185 8.067 ( 0.000 -0.208 -0.282) 0.351 8.067 ( 0.000 0.208 -0.282) 0.351 8.927 ( 0.000 -0.950 1.049) 1.415 8.927 ( 0.000 0.950 1.049) 1.415 9.213 ( 0.000 -0.354 0.356) 0.503 9.213 ( 0.000 0.354 0.356) 0.503 9.570 ( 0.000 -1.190 0.446) 1.271 9.570 ( 0.000 1.190 0.446) 1.271 9.807 ( 0.000 -2.167 0.084) 2.168 9.807 ( 0.000 2.167 0.084) 2.168 10.034 ( 0.000 -0.031 -0.541) 0.542 10.034 ( 0.000 0.031 -0.541) 0.542 10.145 ( 0.000 -0.101 0.091) 0.136 10.145 ( 0.000 0.101 0.091) 0.136 11.048 ( 0.000 -0.975 0.200) 0.995 11.048 ( 0.000 0.975 0.200) 0.995 ======================= Grid point 156 (58/72) ======================= q-point: ( 0.14 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 6.959 -3.089 1.740) 7.810 0.506 ( 6.959 3.089 1.740) 7.810 0.778 ( -0.829 -3.119 6.396) 7.164 0.778 ( -0.829 3.119 6.396) 7.164 0.973 ( -0.320 -3.364 2.448) 4.173 0.973 ( -0.320 3.364 2.448) 4.173 1.009 ( -0.284 -2.933 3.903) 4.891 1.009 ( -0.284 2.933 3.903) 4.891 1.172 ( 0.313 -0.672 0.110) 0.749 1.172 ( 0.313 0.672 0.110) 0.749 1.221 ( 1.714 -1.395 -0.869) 2.374 1.221 ( 1.714 1.395 -0.869) 2.374 1.359 ( -1.028 -2.310 -0.159) 2.533 1.359 ( -1.028 2.310 -0.159) 2.533 1.485 ( -1.840 -2.439 0.111) 3.057 1.485 ( -1.840 2.439 0.111) 3.057 1.579 ( -4.193 -1.274 0.857) 4.465 1.579 ( -4.193 1.274 0.857) 4.465 1.678 ( 0.018 -2.676 -1.172) 2.922 1.678 ( 0.018 2.676 -1.172) 2.922 1.818 ( 2.422 -2.812 4.484) 5.821 1.818 ( 2.422 2.812 4.484) 5.821 1.964 ( -2.516 -2.287 -0.374) 3.420 1.964 ( -2.516 2.287 -0.374) 3.420 2.085 ( 2.148 -1.477 -0.871) 2.749 2.085 ( 2.148 1.477 -0.871) 2.749 2.262 ( -0.507 -3.820 -2.038) 4.359 2.262 ( -0.507 3.820 -2.038) 4.359 2.400 ( -2.917 -1.770 0.836) 3.513 2.400 ( -2.917 1.770 0.836) 3.513 2.481 ( 1.135 -0.806 1.154) 1.808 2.481 ( 1.135 0.806 1.154) 1.808 2.669 ( -0.992 -1.747 -3.216) 3.791 2.669 ( -0.992 1.747 -3.216) 3.791 3.188 ( -8.195 -0.180 0.854) 8.242 3.188 ( -8.195 0.180 0.854) 8.242 4.464 ( 2.410 -0.918 -4.377) 5.080 4.464 ( 2.410 0.918 -4.377) 5.080 8.116 ( 5.025 -0.090 -0.323) 5.036 8.116 ( 5.025 0.090 -0.323) 5.036 8.890 ( -3.732 -0.942 0.802) 3.932 8.890 ( -3.732 0.942 0.802) 3.932 9.232 ( 1.891 -0.198 0.260) 1.919 9.232 ( 1.891 0.198 0.260) 1.919 9.528 ( -4.068 -1.301 0.563) 4.308 9.528 ( -4.068 1.301 0.563) 4.308 9.771 ( -3.495 -1.977 0.187) 4.019 9.771 ( -3.495 1.977 0.187) 4.019 10.042 ( 0.783 -0.185 -0.552) 0.976 10.042 ( 0.783 0.185 -0.552) 0.976 10.140 ( -0.484 -0.043 -0.013) 0.486 10.140 ( -0.484 0.043 -0.013) 0.486 11.040 ( -0.707 -0.874 0.094) 1.128 11.040 ( -0.707 0.874 0.094) 1.128 ======================= Grid point 158 (59/72) ======================= q-point: ( 0.29 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 6.291 -1.284 0.032) 6.420 0.644 ( 6.291 1.284 0.032) 6.420 0.780 ( 0.905 -3.035 3.368) 4.623 0.780 ( 0.905 3.035 3.368) 4.623 0.929 ( -2.459 -1.449 0.139) 2.857 0.929 ( -2.459 1.449 0.139) 2.857 1.029 ( 1.399 -1.869 2.885) 3.711 1.029 ( 1.399 1.869 2.885) 3.711 1.180 ( 0.361 -1.908 0.629) 2.041 1.180 ( 0.361 1.908 0.629) 2.041 1.266 ( 1.811 -1.980 0.471) 2.724 1.266 ( 1.811 1.980 0.471) 2.724 1.346 ( -0.138 -2.192 0.474) 2.247 1.346 ( -0.138 2.192 0.474) 2.247 1.446 ( -1.926 -0.782 1.096) 2.350 1.446 ( -1.926 0.782 1.096) 2.350 1.488 ( -3.442 -1.434 1.289) 3.945 1.488 ( -3.442 1.434 1.289) 3.945 1.680 ( 0.209 -1.206 -3.210) 3.435 1.680 ( 0.209 1.206 -3.210) 3.435 1.841 ( -1.216 -4.119 1.801) 4.657 1.841 ( -1.216 4.119 1.801) 4.657 1.958 ( 2.952 -2.482 1.234) 4.049 1.958 ( 2.952 2.482 1.234) 4.049 2.106 ( -1.036 -1.985 -1.011) 2.457 2.106 ( -1.036 1.985 -1.011) 2.457 2.230 ( -2.176 -2.462 1.773) 3.734 2.230 ( -2.176 2.462 1.773) 3.734 2.354 ( -1.790 -1.943 -1.114) 2.866 2.354 ( -1.790 1.943 -1.114) 2.866 2.496 ( 0.482 -1.170 0.481) 1.354 2.496 ( 0.482 1.170 0.481) 1.354 2.650 ( -0.611 -1.197 -2.136) 2.523 2.650 ( -0.611 1.197 -2.136) 2.523 2.984 ( -11.946 -0.171 0.948) 11.985 2.984 ( -11.946 0.171 0.948) 11.985 4.519 ( 2.927 -0.600 -5.082) 5.895 4.519 ( 2.927 0.600 -5.082) 5.895 8.251 ( 8.624 -0.234 -0.424) 8.637 8.251 ( 8.624 0.234 -0.424) 8.637 8.786 ( -7.003 -0.884 0.234) 7.062 8.786 ( -7.003 0.884 0.234) 7.062 9.274 ( 1.736 -0.601 -0.137) 1.842 9.274 ( 1.736 0.601 -0.137) 1.842 9.446 ( -3.037 -1.934 0.922) 3.716 9.446 ( -3.037 1.934 0.922) 3.716 9.682 ( -5.514 -1.723 0.347) 5.787 9.682 ( -5.514 1.723 0.347) 5.787 10.060 ( 0.969 -0.424 -0.468) 1.157 10.060 ( 0.969 0.424 -0.468) 1.157 10.126 ( -0.909 -0.321 -0.220) 0.989 10.126 ( -0.909 0.321 -0.220) 0.989 11.024 ( -0.875 -0.598 -0.147) 1.070 11.024 ( -0.875 0.598 -0.147) 1.070 ======================= Grid point 160 (60/72) ======================= q-point: ( 0.43 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 3.323 -1.489 -0.068) 3.642 0.733 ( 3.323 1.489 -0.068) 3.642 0.781 ( -1.458 -1.851 0.171) 2.363 0.781 ( -1.458 1.851 0.171) 2.363 0.908 ( 0.109 -0.917 -0.208) 0.947 0.908 ( 0.109 0.917 -0.208) 0.947 1.075 ( 3.661 -1.209 1.332) 4.079 1.075 ( 3.661 1.209 1.332) 4.079 1.166 ( -2.824 -0.844 1.007) 3.114 1.166 ( -2.824 0.844 1.007) 3.114 1.274 ( 0.399 -2.487 0.839) 2.654 1.274 ( 0.399 2.487 0.839) 2.654 1.337 ( -0.085 -1.354 -1.299) 1.878 1.337 ( -0.085 1.354 -1.299) 1.878 1.375 ( -3.721 -2.952 1.860) 5.100 1.375 ( -3.721 2.952 1.860) 5.100 1.548 ( 6.305 -1.337 1.511) 6.620 1.548 ( 6.305 1.337 1.511) 6.620 1.671 ( -1.915 -1.243 -0.006) 2.283 1.671 ( -1.915 1.243 -0.006) 2.283 1.813 ( -0.351 -2.259 -0.119) 2.289 1.813 ( -0.351 2.259 -0.119) 2.289 1.994 ( -3.025 -0.869 -0.498) 3.186 1.994 ( -3.025 0.869 -0.498) 3.186 2.063 ( 0.951 -0.394 -2.825) 3.006 2.063 ( 0.951 0.394 -2.825) 3.006 2.226 ( 1.223 -0.771 3.529) 3.814 2.226 ( 1.223 0.771 3.529) 3.814 2.317 ( -2.110 -1.467 0.624) 2.645 2.317 ( -2.110 1.467 0.624) 2.645 2.499 ( -0.095 -0.930 0.348) 0.997 2.499 ( -0.095 0.930 0.348) 0.997 2.661 ( 1.913 -1.395 -0.959) 2.554 2.661 ( 1.913 1.395 -0.959) 2.554 2.781 ( -7.832 -0.557 0.245) 7.856 2.781 ( -7.832 0.557 0.245) 7.856 4.563 ( 1.278 -0.206 -5.623) 5.770 4.563 ( 1.278 0.206 -5.623) 5.770 8.432 ( 9.740 -0.498 -0.509) 9.766 8.432 ( 9.740 0.498 -0.509) 9.766 8.629 ( -8.992 -0.716 -0.252) 9.024 8.629 ( -8.992 0.716 -0.252) 9.024 9.270 ( -1.209 -0.499 -0.215) 1.325 9.270 ( -1.209 0.499 -0.215) 1.325 9.462 ( 4.209 -1.997 0.813) 4.729 9.462 ( 4.209 1.997 0.813) 4.729 9.569 ( -6.012 -1.656 0.543) 6.260 9.569 ( -6.012 1.656 0.543) 6.260 10.078 ( 0.848 -0.453 -0.235) 0.990 10.078 ( 0.848 0.453 -0.235) 0.990 10.108 ( -0.886 -0.420 -0.473) 1.088 10.108 ( -0.886 0.420 -0.473) 1.088 11.011 ( -0.387 -0.211 -0.339) 0.557 11.011 ( -0.387 0.211 -0.339) 0.557 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 1.349) 1.349 0.597 ( 0.000 0.000 1.498) 1.498 0.735 ( 0.000 0.000 0.008) 0.008 0.895 ( 0.000 0.000 0.751) 0.751 1.064 ( 0.000 0.000 3.503) 3.503 1.076 ( 0.000 0.000 4.533) 4.533 1.083 ( 0.000 0.000 -0.001) 0.001 1.118 ( 0.000 0.000 2.394) 2.394 1.124 ( 0.000 0.000 5.758) 5.758 1.188 ( 0.000 0.000 0.389) 0.389 1.210 ( 0.000 0.000 0.356) 0.356 1.219 ( 0.000 0.000 -0.204) 0.204 1.258 ( 0.000 0.000 -2.698) 2.698 1.398 ( 0.000 0.000 -3.580) 3.580 1.425 ( 0.000 0.000 -3.469) 3.469 1.531 ( 0.000 0.000 -1.486) 1.486 1.565 ( 0.000 0.000 0.041) 0.041 1.646 ( 0.000 0.000 -0.545) 0.545 1.653 ( 0.000 0.000 2.908) 2.908 1.840 ( 0.000 0.000 0.914) 0.914 1.845 ( 0.000 0.000 4.115) 4.115 1.858 ( 0.000 0.000 0.300) 0.300 1.940 ( 0.000 0.000 -1.523) 1.523 1.972 ( 0.000 0.000 -5.516) 5.516 1.978 ( 0.000 0.000 0.673) 0.673 2.096 ( 0.000 0.000 7.424) 7.424 2.176 ( 0.000 0.000 -0.082) 0.082 2.265 ( 0.000 0.000 -7.134) 7.134 2.438 ( 0.000 0.000 1.730) 1.730 2.445 ( 0.000 0.000 0.566) 0.566 2.492 ( 0.000 0.000 -0.327) 0.327 2.511 ( 0.000 0.000 0.860) 0.860 2.568 ( 0.000 0.000 -1.241) 1.241 2.704 ( 0.000 0.000 -0.941) 0.941 3.278 ( 0.000 0.000 0.383) 0.383 3.284 ( 0.000 0.000 0.223) 0.223 4.361 ( 0.000 0.000 -1.377) 1.377 4.405 ( 0.000 0.000 -1.805) 1.805 8.054 ( 0.000 0.000 -0.531) 0.531 8.067 ( 0.000 0.000 0.219) 0.219 8.944 ( 0.000 0.000 1.237) 1.237 8.955 ( 0.000 0.000 0.066) 0.066 9.202 ( 0.000 0.000 0.225) 0.225 9.212 ( 0.000 0.000 -0.289) 0.289 9.569 ( 0.000 0.000 1.343) 1.343 9.595 ( 0.000 0.000 -1.091) 1.091 9.751 ( 0.000 0.000 0.085) 0.085 9.858 ( 0.000 0.000 -0.194) 0.194 10.024 ( 0.000 0.000 -0.243) 0.243 10.030 ( 0.000 0.000 -0.120) 0.120 10.141 ( 0.000 0.000 -0.043) 0.043 10.150 ( 0.000 0.000 0.072) 0.072 11.030 ( 0.000 0.000 0.292) 0.292 11.071 ( 0.000 0.000 -0.084) 0.084 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 9.459 0.000 0.543) 9.474 0.630 ( 3.124 0.000 0.860) 3.240 0.737 ( 0.206 0.000 0.097) 0.228 0.861 ( -2.756 0.000 0.980) 2.925 1.010 ( -4.043 0.000 3.290) 5.213 1.035 ( -3.763 0.000 0.684) 3.825 1.091 ( 0.434 0.000 3.919) 3.943 1.113 ( -0.496 0.000 2.260) 2.314 1.135 ( -1.746 0.000 -0.274) 1.767 1.178 ( -0.309 0.000 1.128) 1.170 1.211 ( 3.728 0.000 2.373) 4.419 1.255 ( 1.685 0.000 0.763) 1.850 1.328 ( 5.752 0.000 -1.652) 5.985 1.389 ( -0.605 0.000 -2.783) 2.848 1.396 ( -2.683 0.000 -2.853) 3.916 1.522 ( -7.187 0.000 0.025) 7.187 1.530 ( -0.050 0.000 0.517) 0.520 1.571 ( 0.846 0.000 -2.174) 2.333 1.732 ( 1.022 0.000 2.199) 2.425 1.745 ( -7.318 0.000 0.373) 7.328 1.809 ( -3.339 0.000 3.993) 5.205 1.864 ( 2.142 0.000 0.280) 2.160 1.920 ( 0.994 0.000 -1.200) 1.558 1.942 ( -2.735 0.000 -5.389) 6.043 2.088 ( 6.048 0.000 0.453) 6.065 2.113 ( -0.156 0.000 3.973) 3.976 2.175 ( 1.203 0.000 3.154) 3.375 2.293 ( 2.559 0.000 -6.778) 7.245 2.373 ( -4.332 0.000 1.575) 4.610 2.445 ( -4.241 0.000 -0.149) 4.244 2.478 ( 0.661 0.000 0.166) 0.681 2.509 ( -0.085 0.000 0.650) 0.656 2.586 ( 1.637 0.000 -0.682) 1.774 2.685 ( -1.906 0.000 -0.944) 2.127 3.197 ( -8.097 0.000 0.375) 8.106 3.203 ( -8.116 0.000 0.276) 8.121 4.384 ( 2.235 0.000 -1.522) 2.704 4.423 ( 1.775 0.000 -1.868) 2.577 8.100 ( 4.697 0.000 -0.532) 4.727 8.119 ( 5.260 0.000 0.184) 5.263 8.900 ( -4.543 0.000 1.012) 4.654 8.917 ( -3.929 0.000 0.031) 3.929 9.224 ( 1.062 0.000 -0.421) 1.142 9.227 ( 2.604 0.000 0.218) 2.613 9.523 ( -4.553 0.000 1.262) 4.724 9.559 ( -3.220 0.000 -0.813) 3.322 9.720 ( -3.130 0.000 0.069) 3.131 9.822 ( -3.559 0.000 -0.069) 3.560 10.030 ( 0.546 0.000 -0.204) 0.583 10.041 ( 0.997 0.000 -0.181) 1.013 10.138 ( -0.334 0.000 -0.109) 0.351 10.142 ( -0.857 0.000 0.064) 0.859 11.024 ( -0.627 0.000 0.234) 0.670 11.060 ( -1.072 0.000 -0.110) 1.077 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 9.873 0.000 -0.511) 9.886 0.700 ( 3.631 0.000 -0.123) 3.633 0.743 ( 0.449 0.000 0.352) 0.570 0.813 ( -2.003 0.000 0.691) 2.118 0.935 ( -3.536 0.000 2.498) 4.330 0.950 ( -4.539 0.000 0.060) 4.539 1.075 ( -0.157 0.000 1.742) 1.750 1.113 ( -0.013 0.000 1.484) 1.484 1.131 ( 0.040 0.000 0.060) 0.072 1.158 ( -0.241 0.000 0.068) 0.250 1.268 ( -0.721 0.000 3.063) 3.147 1.271 ( -0.003 0.000 -0.933) 0.933 1.342 ( -1.463 0.000 -4.051) 4.307 1.376 ( -5.953 0.000 0.243) 5.958 1.418 ( 4.068 0.000 0.314) 4.080 1.465 ( 5.234 0.000 2.759) 5.917 1.535 ( 0.277 0.000 2.227) 2.244 1.587 ( -4.923 0.000 -2.783) 5.655 1.603 ( 2.552 0.000 -2.278) 3.421 1.729 ( -1.959 0.000 0.721) 2.087 1.739 ( -3.293 0.000 3.122) 4.537 1.881 ( -3.315 0.000 -5.127) 6.105 1.920 ( 2.748 0.000 2.490) 3.708 1.979 ( 4.873 0.000 -1.748) 5.177 2.050 ( -5.710 0.000 -0.017) 5.710 2.156 ( -1.121 0.000 0.582) 1.263 2.239 ( 4.249 0.000 5.569) 7.004 2.291 ( -3.200 0.000 1.272) 3.444 2.337 ( -5.426 0.000 -0.298) 5.434 2.344 ( 2.142 0.000 -4.662) 5.131 2.488 ( 0.473 0.000 0.191) 0.510 2.518 ( 1.537 0.000 -0.169) 1.546 2.614 ( -0.292 0.000 0.863) 0.911 2.642 ( -0.902 0.000 -1.720) 1.943 2.992 ( -12.396 0.000 0.308) 12.400 3.001 ( -11.778 0.000 0.343) 11.783 4.436 ( 2.841 0.000 -1.834) 3.381 4.463 ( 2.032 0.000 -2.023) 2.867 8.227 ( 8.279 0.000 -0.526) 8.295 8.259 ( 8.943 0.000 0.099) 8.944 8.777 ( -8.070 0.000 0.438) 8.082 8.808 ( -7.314 0.000 -0.023) 7.314 9.243 ( 0.627 0.000 -0.686) 0.929 9.299 ( 4.756 0.000 0.177) 4.759 9.411 ( -6.505 0.000 0.713) 6.544 9.505 ( -1.308 0.000 0.135) 1.315 9.638 ( -5.286 0.000 0.050) 5.286 9.733 ( -5.476 0.000 0.116) 5.477 10.044 ( 0.876 0.000 -0.126) 0.885 10.063 ( 1.277 0.000 -0.228) 1.297 10.119 ( -1.413 0.000 0.042) 1.414 10.128 ( -0.718 0.000 -0.203) 0.746 11.010 ( -0.678 0.000 0.091) 0.684 11.034 ( -1.427 0.000 -0.155) 1.436 ======================= Grid point 178 (64/72) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.986 0.000 -0.397) 2.025 0.757 ( 1.015 0.000 0.480) 1.123 0.776 ( 1.414 0.000 -0.972) 1.715 0.781 ( -1.460 0.000 0.397) 1.513 0.884 ( 0.277 0.000 0.096) 0.293 0.905 ( -0.774 0.000 -0.087) 0.779 1.098 ( 1.591 0.000 0.962) 1.860 1.117 ( -0.385 0.000 -0.432) 0.578 1.128 ( 1.695 0.000 0.522) 1.773 1.186 ( 2.920 0.000 1.155) 3.140 1.202 ( -4.691 0.000 1.129) 4.825 1.239 ( -2.433 0.000 -1.050) 2.650 1.290 ( -1.261 0.000 -0.369) 1.314 1.361 ( -7.182 0.000 0.613) 7.208 1.397 ( 5.758 0.000 -0.242) 5.763 1.504 ( -4.138 0.000 0.821) 4.218 1.555 ( 6.034 0.000 1.411) 6.197 1.647 ( -1.945 0.000 0.029) 1.945 1.665 ( 3.459 0.000 2.526) 4.283 1.705 ( -0.634 0.000 0.293) 0.699 1.740 ( 10.166 0.000 -0.436) 10.175 1.837 ( -0.051 0.000 -4.604) 4.604 1.917 ( -7.184 0.000 -1.796) 7.406 1.951 ( -4.228 0.000 2.254) 4.791 2.027 ( -4.114 0.000 -0.380) 4.131 2.045 ( -0.651 0.000 -0.932) 1.137 2.264 ( 1.108 0.000 0.051) 1.110 2.298 ( -0.768 0.000 1.055) 1.305 2.314 ( 3.252 0.000 2.983) 4.413 2.356 ( -0.940 0.000 -0.615) 1.123 2.502 ( 1.324 0.000 0.468) 1.405 2.553 ( -3.817 0.000 0.427) 3.841 2.591 ( 6.329 0.000 -0.850) 6.385 2.684 ( 3.801 0.000 -0.544) 3.840 2.759 ( -10.963 0.000 -0.088) 10.963 2.797 ( -8.477 0.000 0.097) 8.478 4.481 ( 1.558 0.000 -2.087) 2.604 4.490 ( 0.569 0.000 -2.143) 2.217 8.406 ( 10.053 0.000 -0.451) 10.063 8.448 ( 10.351 0.000 0.011) 10.351 8.601 ( -9.943 0.000 -0.149) 9.944 8.643 ( -9.636 0.000 -0.035) 9.636 9.251 ( 0.887 0.000 -0.415) 0.979 9.300 ( -4.413 0.000 0.170) 4.416 9.404 ( 6.065 0.000 0.112) 6.066 9.525 ( -6.274 0.000 0.063) 6.274 9.529 ( 3.559 0.000 0.449) 3.587 9.622 ( -5.677 0.000 0.289) 5.685 10.064 ( 1.229 0.000 -0.052) 1.230 10.088 ( 1.264 0.000 -0.235) 1.285 10.090 ( -1.505 0.000 0.004) 1.505 10.110 ( -1.062 0.000 -0.236) 1.088 11.002 ( -0.026 0.000 -0.061) 0.067 11.011 ( -0.906 0.000 -0.152) 0.919 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 3.675 1.356) 3.918 0.562 ( 0.000 -3.083 1.448) 3.406 0.797 ( 0.000 5.132 1.384) 5.315 0.933 ( 0.000 3.310 0.892) 3.428 1.018 ( 0.000 -4.251 5.275) 6.775 1.067 ( 0.000 0.230 2.931) 2.940 1.080 ( 0.000 -0.415 0.941) 1.029 1.091 ( 0.000 -2.333 1.344) 2.693 1.093 ( 0.000 -1.532 1.128) 1.903 1.175 ( 0.000 -2.314 -0.765) 2.437 1.210 ( 0.000 0.064 0.811) 0.814 1.218 ( 0.000 -0.119 0.036) 0.125 1.270 ( 0.000 1.602 -4.021) 4.328 1.425 ( 0.000 -1.342 -2.315) 2.676 1.441 ( 0.000 3.192 0.484) 3.229 1.535 ( 0.000 -0.849 0.029) 0.850 1.547 ( 0.000 1.461 -1.304) 1.959 1.634 ( 0.000 -1.401 -0.589) 1.520 1.698 ( 0.000 3.152 2.939) 4.310 1.799 ( 0.000 -0.751 1.109) 1.339 1.835 ( 0.000 -2.160 1.223) 2.482 1.859 ( 0.000 -1.468 2.680) 3.056 1.951 ( 0.000 1.724 -2.840) 3.322 1.987 ( 0.000 0.631 -3.202) 3.263 2.006 ( 0.000 2.490 0.623) 2.567 2.094 ( 0.000 -0.481 6.398) 6.416 2.178 ( 0.000 0.290 -0.593) 0.660 2.238 ( 0.000 -2.139 -6.210) 6.568 2.454 ( 0.000 0.782 0.609) 0.991 2.455 ( 0.000 1.331 2.152) 2.531 2.496 ( 0.000 0.082 -0.151) 0.172 2.500 ( 0.000 -0.923 0.821) 1.235 2.575 ( 0.000 0.950 -1.759) 1.999 2.675 ( 0.000 -2.467 -1.509) 2.892 3.279 ( 0.000 0.086 0.356) 0.367 3.284 ( 0.000 -0.081 0.244) 0.257 4.367 ( 0.000 0.569 -1.442) 1.551 4.398 ( 0.000 -0.585 -1.745) 1.840 8.056 ( 0.000 0.244 -0.411) 0.478 8.066 ( 0.000 -0.108 0.113) 0.156 8.942 ( 0.000 -0.103 1.030) 1.035 8.951 ( 0.000 -0.351 0.172) 0.390 9.209 ( 0.000 0.527 0.219) 0.571 9.216 ( 0.000 0.226 -0.154) 0.273 9.569 ( 0.000 0.089 0.997) 1.001 9.588 ( 0.000 -0.571 -0.764) 0.954 9.768 ( 0.000 1.454 0.047) 1.455 9.843 ( 0.000 -1.350 -0.147) 1.358 10.025 ( 0.000 0.064 -0.227) 0.236 10.029 ( 0.000 -0.080 -0.141) 0.162 10.142 ( 0.000 0.128 -0.023) 0.130 10.149 ( 0.000 -0.113 0.057) 0.126 11.036 ( 0.000 0.537 0.230) 0.584 11.065 ( 0.000 -0.525 -0.036) 0.526 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.14 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 7.626 2.020 0.586) 7.911 0.599 ( 3.499 -2.649 0.849) 4.470 0.797 ( 0.038 4.630 1.542) 4.880 0.891 ( -3.263 2.133 1.126) 4.058 0.989 ( -4.224 -0.692 1.011) 4.398 0.998 ( -3.553 -2.683 3.569) 5.706 1.073 ( 0.406 -1.542 0.273) 1.618 1.093 ( 0.267 -2.635 1.087) 2.863 1.152 ( -0.201 1.696 1.682) 2.397 1.191 ( 2.353 0.340 -0.392) 2.410 1.205 ( 0.825 -0.426 1.051) 1.402 1.249 ( 2.722 -0.193 1.870) 3.308 1.300 ( 2.774 -0.952 -3.482) 4.553 1.409 ( -1.624 -1.360 -1.776) 2.764 1.431 ( -0.517 3.553 1.129) 3.764 1.506 ( -2.827 0.192 0.249) 2.845 1.553 ( 0.218 0.977 -2.214) 2.430 1.573 ( -3.417 0.583 -0.082) 3.468 1.687 ( -2.262 -2.647 1.776) 3.909 1.723 ( -6.979 -1.989 0.002) 7.257 1.844 ( 2.265 2.385 3.850) 5.063 1.887 ( -0.118 1.415 0.407) 1.477 1.926 ( -1.283 0.446 -0.583) 1.478 1.947 ( -0.810 0.012 -4.312) 4.387 2.085 ( 4.241 0.321 1.992) 4.697 2.126 ( 2.156 0.444 2.998) 3.719 2.172 ( -0.025 0.116 0.863) 0.871 2.261 ( 2.010 -2.584 -5.749) 6.616 2.389 ( -4.147 1.357 1.463) 4.602 2.443 ( -4.052 -0.395 0.090) 4.072 2.489 ( 0.656 0.778 0.899) 1.357 2.511 ( 0.351 0.189 0.292) 0.494 2.587 ( 1.138 0.326 -1.157) 1.656 2.661 ( -1.439 -2.063 -1.475) 2.916 3.198 ( -8.098 0.078 0.359) 8.106 3.202 ( -8.111 -0.070 0.289) 8.116 4.390 ( 2.167 0.510 -1.578) 2.729 4.418 ( 1.842 -0.526 -1.823) 2.645 8.103 ( 4.771 0.316 -0.419) 4.799 8.118 ( 5.169 -0.191 0.083) 5.173 8.900 ( -4.383 0.030 0.830) 4.461 8.913 ( -3.968 -0.390 0.115) 3.989 9.228 ( 1.309 0.355 -0.150) 1.365 9.232 ( 2.233 0.318 0.097) 2.257 9.525 ( -4.351 0.214 0.953) 4.460 9.551 ( -3.385 -0.683 -0.549) 3.496 9.736 ( -3.205 1.376 0.048) 3.488 9.808 ( -3.505 -1.288 -0.047) 3.734 10.031 ( 0.618 0.136 -0.203) 0.664 10.039 ( 0.936 -0.145 -0.186) 0.965 10.138 ( -0.416 0.053 -0.079) 0.426 10.141 ( -0.785 -0.047 0.043) 0.787 11.029 ( -0.693 0.479 0.178) 0.861 11.055 ( -1.007 -0.467 -0.066) 1.112 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.29 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 7.517 -0.511 -0.464) 7.548 0.678 ( 4.135 -1.791 -0.015) 4.506 0.801 ( -0.079 2.747 2.468) 3.694 0.838 ( -1.522 2.904 -0.928) 3.407 0.910 ( -4.061 -2.617 1.464) 5.048 0.923 ( -2.913 -0.301 0.585) 2.987 1.083 ( 0.283 -1.902 0.970) 2.154 1.098 ( 0.326 -2.517 -0.410) 2.571 1.140 ( -0.223 3.922 2.062) 4.437 1.178 ( -0.154 1.340 -0.657) 1.500 1.253 ( 0.957 -0.866 0.758) 1.497 1.298 ( -0.401 1.942 0.344) 2.012 1.326 ( 0.122 -1.067 -1.621) 1.945 1.365 ( -3.334 -1.330 0.027) 3.590 1.456 ( 2.418 2.569 0.547) 3.571 1.471 ( 0.758 0.936 2.894) 3.134 1.526 ( 0.082 -0.704 1.776) 1.912 1.570 ( -4.057 -2.138 0.507) 4.614 1.591 ( 2.047 -0.195 -3.265) 3.859 1.663 ( -1.265 -2.930 -1.307) 3.449 1.800 ( -3.911 2.456 1.740) 4.935 1.865 ( -3.736 -1.042 -3.442) 5.186 1.946 ( 3.510 1.919 2.421) 4.675 1.990 ( 3.555 0.781 -1.709) 4.021 2.074 ( -4.331 1.906 0.809) 4.800 2.150 ( -2.319 -0.646 0.406) 2.441 2.219 ( 4.338 -1.001 3.767) 5.832 2.291 ( 0.478 -2.653 -2.021) 3.369 2.311 ( -3.332 1.348 0.316) 3.609 2.359 ( -2.838 0.033 -1.162) 3.067 2.496 ( 0.203 0.651 0.809) 1.058 2.522 ( 1.002 0.130 -0.137) 1.020 2.608 ( -0.083 -0.329 0.238) 0.414 2.632 ( -0.158 -0.840 -1.858) 2.046 2.993 ( -12.291 0.139 0.316) 12.296 3.000 ( -11.854 -0.115 0.341) 11.860 4.440 ( 2.722 0.347 -1.872) 3.322 4.459 ( 2.150 -0.364 -2.006) 2.963 8.232 ( 8.340 0.453 -0.432) 8.363 8.255 ( 8.808 -0.385 0.009) 8.817 8.780 ( -7.863 0.326 0.340) 7.877 8.803 ( -7.338 -0.475 0.004) 7.354 9.251 ( 0.708 0.712 -0.495) 1.120 9.291 ( 3.209 -0.731 0.111) 3.293 9.425 ( -4.871 1.273 0.601) 5.071 9.492 ( -1.610 -1.201 0.199) 2.018 9.652 ( -5.304 1.281 0.060) 5.457 9.719 ( -5.444 -1.206 0.109) 5.578 10.046 ( 0.931 0.255 -0.142) 0.975 10.060 ( 1.212 -0.256 -0.213) 1.257 10.120 ( -1.303 0.114 0.006) 1.308 10.126 ( -0.814 -0.111 -0.167) 0.838 11.014 ( -0.788 0.325 0.051) 0.854 11.031 ( -1.318 -0.314 -0.123) 1.360 ======================= Grid point 185 (68/72) ======================= q-point: ( 0.43 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 2.439 -1.212 -0.807) 2.840 0.735 ( 1.397 -1.337 -0.433) 1.981 0.780 ( -0.482 0.341 0.960) 1.127 0.812 ( -3.068 0.628 -0.146) 3.135 0.882 ( 1.890 0.242 -0.486) 1.966 0.901 ( -0.245 0.083 0.133) 0.291 1.097 ( 1.494 -0.987 0.296) 1.815 1.109 ( 0.920 -0.923 -0.220) 1.322 1.150 ( 0.751 2.617 1.186) 2.970 1.182 ( -1.271 0.143 0.690) 1.453 1.240 ( -0.443 2.245 1.237) 2.601 1.263 ( -0.939 2.367 -1.240) 2.832 1.298 ( -1.752 0.611 0.085) 1.857 1.349 ( -2.281 -1.113 -0.119) 2.541 1.396 ( 0.241 -0.058 0.921) 0.954 1.471 ( -3.676 -2.874 0.636) 4.709 1.560 ( 4.786 0.426 1.291) 4.975 1.619 ( 0.132 -2.168 1.527) 2.655 1.664 ( 3.294 0.131 0.963) 3.434 1.686 ( 2.900 -0.943 -0.536) 3.096 1.759 ( 3.996 1.015 -0.572) 4.162 1.813 ( -0.408 -1.659 -3.390) 3.796 1.938 ( -6.644 1.794 -1.466) 7.036 1.983 ( -6.865 1.924 1.330) 7.252 2.025 ( -1.118 -0.046 -0.724) 1.333 2.053 ( 0.015 0.601 -0.119) 0.612 2.275 ( 0.447 0.675 0.683) 1.060 2.295 ( -0.301 -0.216 0.905) 0.978 2.302 ( 3.526 -0.696 2.294) 4.264 2.344 ( -0.609 -1.041 -0.641) 1.366 2.502 ( 0.726 0.042 0.549) 0.912 2.531 ( -1.490 -1.376 0.210) 2.039 2.613 ( 3.920 1.462 -0.614) 4.229 2.671 ( 3.118 -1.051 -0.536) 3.333 2.768 ( -9.883 0.689 -0.058) 9.907 2.794 ( -8.544 -0.340 0.080) 8.551 4.482 ( 1.413 0.118 -2.109) 2.541 4.489 ( 0.714 -0.134 -2.149) 2.268 8.411 ( 9.896 0.451 -0.394) 9.914 8.440 ( 9.975 -0.660 -0.074) 9.997 8.609 ( -9.532 0.683 -0.136) 9.558 8.639 ( -9.457 -0.427 -0.065) 9.466 9.254 ( 0.325 0.313 -0.335) 0.562 9.286 ( -2.876 -1.030 0.046) 3.055 9.428 ( 4.831 1.932 0.212) 5.208 9.512 ( 2.906 -1.331 0.369) 3.218 9.542 ( -5.407 1.299 0.160) 5.563 9.609 ( -5.695 -1.196 0.269) 5.825 10.067 ( 1.201 0.287 -0.068) 1.237 10.083 ( 0.903 -0.335 -0.139) 0.973 10.095 ( -1.084 0.286 -0.103) 1.125 10.108 ( -1.093 -0.232 -0.215) 1.137 11.004 ( -0.155 0.117 -0.077) 0.209 11.010 ( -0.777 -0.106 -0.141) 0.797 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 -4.466 1.390) 4.677 0.479 ( 0.000 4.466 1.390) 4.677 0.916 ( 0.000 -5.404 4.576) 7.081 0.916 ( 0.000 5.404 4.576) 7.081 1.016 ( 0.000 -4.038 1.304) 4.243 1.016 ( 0.000 4.038 1.304) 4.243 1.075 ( 0.000 -0.353 1.542) 1.582 1.075 ( 0.000 0.353 1.542) 1.582 1.105 ( 0.000 -2.768 -3.237) 4.259 1.105 ( 0.000 2.768 -3.237) 4.259 1.214 ( 0.000 -0.226 0.706) 0.741 1.214 ( 0.000 0.226 0.706) 0.741 1.343 ( 0.000 -4.493 -1.336) 4.687 1.343 ( 0.000 4.493 -1.336) 4.687 1.513 ( 0.000 -2.179 0.558) 2.249 1.513 ( 0.000 2.179 0.558) 2.249 1.589 ( 0.000 -2.383 -0.886) 2.543 1.589 ( 0.000 2.383 -0.886) 2.543 1.772 ( 0.000 -3.555 2.576) 4.390 1.772 ( 0.000 3.555 2.576) 4.390 1.816 ( 0.000 -1.907 1.020) 2.163 1.816 ( 0.000 1.907 1.020) 2.163 1.985 ( 0.000 -0.977 -2.263) 2.465 1.985 ( 0.000 0.977 -2.263) 2.465 2.064 ( 0.000 -2.386 2.981) 3.818 2.064 ( 0.000 2.386 2.981) 3.818 2.195 ( 0.000 -1.480 -3.149) 3.480 2.195 ( 0.000 1.480 -3.149) 3.480 2.476 ( 0.000 -1.223 0.717) 1.418 2.476 ( 0.000 1.223 0.717) 1.418 2.484 ( 0.000 -1.190 1.619) 2.009 2.484 ( 0.000 1.190 1.619) 2.009 2.615 ( 0.000 -2.714 -2.440) 3.650 2.615 ( 0.000 2.714 -2.440) 3.650 3.281 ( 0.000 -0.116 0.297) 0.319 3.281 ( 0.000 0.116 0.297) 0.319 4.383 ( 0.000 -0.816 -1.597) 1.793 4.383 ( 0.000 0.816 -1.597) 1.793 8.062 ( 0.000 -0.270 -0.142) 0.305 8.062 ( 0.000 0.270 -0.142) 0.305 8.944 ( 0.000 -0.256 0.552) 0.608 8.944 ( 0.000 0.256 0.552) 0.608 9.217 ( 0.000 -0.164 0.098) 0.192 9.217 ( 0.000 0.164 0.098) 0.192 9.575 ( 0.000 -0.504 0.102) 0.514 9.575 ( 0.000 0.504 0.102) 0.514 9.806 ( 0.000 -1.973 -0.045) 1.973 9.806 ( 0.000 1.973 -0.045) 1.973 10.027 ( 0.000 -0.102 -0.187) 0.213 10.027 ( 0.000 0.102 -0.187) 0.213 10.146 ( 0.000 -0.170 0.020) 0.171 10.146 ( 0.000 0.170 0.020) 0.171 11.051 ( 0.000 -0.750 0.090) 0.756 11.051 ( 0.000 0.750 0.090) 0.756 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.14 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 4.970 -3.313 0.741) 6.019 0.532 ( 4.970 3.313 0.741) 6.019 0.887 ( -2.211 -3.148 4.197) 5.693 0.887 ( -2.211 3.148 4.197) 5.693 0.989 ( -4.182 -1.289 -0.431) 4.398 0.989 ( -4.182 1.289 -0.431) 4.398 1.040 ( 0.556 -0.625 -0.334) 0.901 1.040 ( 0.556 0.625 -0.334) 0.901 1.177 ( 2.997 -0.910 0.487) 3.169 1.177 ( 2.997 0.910 0.487) 3.169 1.224 ( 1.939 -1.500 0.677) 2.543 1.224 ( 1.939 1.500 0.677) 2.543 1.341 ( -0.135 -3.638 -0.979) 3.770 1.341 ( -0.135 3.638 -0.979) 3.770 1.498 ( -1.251 -1.819 0.755) 2.333 1.498 ( -1.251 1.819 0.755) 2.333 1.574 ( -1.538 -1.072 -0.628) 1.977 1.574 ( -1.538 1.072 -0.628) 1.977 1.675 ( -5.890 -1.833 0.269) 6.175 1.675 ( -5.890 1.833 0.269) 6.175 1.891 ( 2.967 -1.464 2.482) 4.136 1.891 ( 2.967 1.464 2.482) 4.136 1.937 ( -2.380 -0.635 -1.674) 2.979 1.937 ( -2.380 0.635 -1.674) 2.979 2.109 ( 2.871 -1.580 2.698) 4.245 2.109 ( 2.871 1.580 2.698) 4.245 2.202 ( 0.693 -2.525 -3.422) 4.308 2.202 ( 0.693 2.525 -3.422) 4.308 2.422 ( -3.952 -1.500 0.854) 4.312 2.422 ( -3.952 1.500 0.854) 4.312 2.506 ( 0.749 -0.728 1.212) 1.600 2.506 ( 0.749 0.728 1.212) 1.600 2.612 ( -0.237 -2.065 -2.174) 3.008 2.612 ( -0.237 2.065 -2.174) 3.008 3.200 ( -8.102 -0.104 0.323) 8.109 3.200 ( -8.102 0.104 0.323) 8.109 4.403 ( 2.004 -0.732 -1.706) 2.732 4.403 ( 2.004 0.732 -1.706) 2.732 8.111 ( 4.961 -0.379 -0.162) 4.978 8.111 ( 4.961 0.379 -0.162) 4.978 8.904 ( -4.119 -0.360 0.425) 4.156 8.904 ( -4.119 0.360 0.425) 4.156 9.234 ( 1.709 -0.143 0.052) 1.716 9.234 ( 1.709 0.143 0.052) 1.716 9.535 ( -3.847 -0.685 0.174) 3.911 9.535 ( -3.847 0.685 0.174) 3.911 9.772 ( -3.364 -1.877 0.001) 3.853 9.772 ( -3.364 1.877 0.001) 3.853 10.035 ( 0.782 -0.198 -0.197) 0.831 10.035 ( 0.782 0.198 -0.197) 0.831 10.140 ( -0.605 -0.071 -0.014) 0.610 10.140 ( -0.605 0.071 -0.014) 0.610 11.042 ( -0.850 -0.669 0.050) 1.083 11.042 ( -0.850 0.669 0.050) 1.083 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.29 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 5.478 -1.395 -0.180) 5.656 0.640 ( 5.478 1.395 -0.180) 5.656 0.844 ( -2.472 -2.289 2.616) 4.266 0.844 ( -2.472 2.289 2.616) 4.266 0.917 ( -2.475 -1.771 -1.096) 3.234 0.917 ( -2.475 1.771 -1.096) 3.234 1.055 ( 0.926 -0.374 0.259) 1.032 1.055 ( 0.926 0.374 0.259) 1.032 1.192 ( 0.294 -0.938 0.526) 1.115 1.192 ( 0.294 0.938 0.526) 1.115 1.277 ( 1.525 -3.277 0.450) 3.642 1.277 ( 1.525 3.277 0.450) 3.642 1.335 ( -1.093 -1.340 -0.771) 1.893 1.335 ( -1.093 1.340 -0.771) 1.893 1.502 ( 1.460 -1.723 1.917) 2.962 1.502 ( 1.460 1.723 1.917) 2.962 1.512 ( -3.635 -2.619 2.746) 5.255 1.512 ( -3.635 2.619 2.746) 5.255 1.611 ( 0.345 -1.898 -3.744) 4.212 1.611 ( 0.345 1.898 -3.744) 4.212 1.840 ( -4.389 -1.438 -0.791) 4.686 1.840 ( -4.389 1.438 -0.791) 4.686 1.986 ( 3.735 -1.404 0.931) 4.097 1.986 ( 3.735 1.404 0.931) 4.097 2.119 ( -3.360 -2.125 1.624) 4.295 2.119 ( -3.360 2.125 1.624) 4.295 2.233 ( 2.877 -2.254 -1.055) 3.804 2.233 ( 2.877 2.254 -1.055) 3.804 2.343 ( -3.439 -1.345 -0.002) 3.693 2.343 ( -3.439 1.345 -0.002) 3.693 2.513 ( 0.038 -0.858 0.946) 1.278 2.513 ( 0.038 0.858 0.946) 1.278 2.613 ( 0.514 -0.782 -1.445) 1.721 2.613 ( 0.514 0.782 -1.445) 1.721 2.997 ( -12.058 -0.179 0.331) 12.064 2.997 ( -12.058 0.179 0.331) 12.064 4.449 ( 2.436 -0.502 -1.949) 3.160 4.449 ( 2.436 0.502 -1.949) 3.160 8.244 ( 8.536 -0.613 -0.209) 8.561 8.244 ( 8.536 0.613 -0.209) 8.561 8.790 ( -7.509 -0.608 0.136) 7.535 8.790 ( -7.509 0.608 0.136) 7.535 9.271 ( 1.344 -1.051 -0.132) 1.711 9.271 ( 1.344 1.051 -0.132) 1.711 9.459 ( -2.691 -1.753 0.377) 3.233 9.459 ( -2.691 1.753 0.377) 3.233 9.686 ( -5.369 -1.752 0.086) 5.648 9.686 ( -5.369 1.752 0.086) 5.648 10.053 ( 1.067 -0.361 -0.178) 1.140 10.053 ( 1.067 0.361 -0.178) 1.140 10.123 ( -1.052 -0.158 -0.080) 1.067 10.123 ( -1.052 0.158 -0.080) 1.067 11.022 ( -1.053 -0.452 -0.040) 1.146 11.022 ( -1.053 0.452 -0.040) 1.146 ======================= Grid point 195 (72/72) ======================= q-point: ( 0.43 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 2.033 -0.282 -0.857) 2.224 0.716 ( 2.033 0.282 -0.857) 2.224 0.796 ( -1.827 -1.173 0.699) 2.281 0.796 ( -1.827 1.173 0.699) 2.281 0.899 ( 0.019 -0.647 -0.442) 0.784 0.899 ( 0.019 0.647 -0.442) 0.784 1.090 ( 2.768 -0.487 0.227) 2.820 1.090 ( 2.768 0.487 0.227) 2.820 1.183 ( -2.240 -0.419 0.651) 2.370 1.183 ( -2.240 0.419 0.651) 2.370 1.291 ( 0.613 -1.834 0.744) 2.072 1.291 ( 0.613 1.834 0.744) 2.072 1.317 ( 0.699 -1.934 -0.714) 2.177 1.317 ( 0.699 1.934 -0.714) 2.177 1.409 ( -4.398 -1.958 1.126) 4.944 1.409 ( -4.398 1.958 1.126) 4.944 1.578 ( 2.633 -1.439 1.292) 3.267 1.578 ( 2.633 1.439 1.292) 3.267 1.671 ( 3.431 -0.511 0.077) 3.470 1.671 ( 3.431 0.511 0.077) 3.470 1.781 ( 0.577 -1.221 -1.975) 2.393 1.781 ( 0.577 1.221 -1.975) 2.393 1.979 ( -8.026 -1.702 -0.838) 8.247 1.979 ( -8.026 1.702 -0.838) 8.247 2.049 ( 1.253 -1.274 0.535) 1.865 2.049 ( 1.253 1.274 0.535) 1.865 2.281 ( 0.721 -0.454 2.004) 2.178 2.281 ( 0.721 0.454 2.004) 2.178 2.317 ( 0.977 -1.349 -0.519) 1.745 2.317 ( 0.977 1.349 -0.519) 1.745 2.508 ( -0.432 -0.639 0.406) 0.872 2.508 ( -0.432 0.639 0.406) 0.872 2.644 ( 3.046 -1.426 -0.557) 3.409 2.644 ( 3.046 1.426 -0.557) 3.409 2.783 ( -8.887 -0.652 0.020) 8.911 2.783 ( -8.887 0.652 0.020) 8.911 4.485 ( 1.064 -0.178 -2.142) 2.399 4.485 ( 1.064 0.178 -2.142) 2.399 8.424 ( 9.701 -0.770 -0.247) 9.735 8.424 ( 9.701 0.770 -0.247) 9.735 8.625 ( -9.232 -0.777 -0.110) 9.265 8.625 ( -9.232 0.777 -0.110) 9.265 9.266 ( -1.046 -0.795 -0.153) 1.323 9.266 ( -1.046 0.795 -0.153) 1.323 9.474 ( 3.789 -2.140 0.327) 4.364 9.474 ( 3.789 2.140 0.327) 4.364 9.576 ( -5.731 -1.758 0.213) 5.999 9.576 ( -5.731 1.758 0.213) 5.999 10.075 ( 1.103 -0.413 -0.103) 1.182 10.075 ( 1.103 0.413 -0.103) 1.182 10.102 ( -1.138 -0.339 -0.163) 1.199 10.102 ( -1.138 0.339 -0.163) 1.199 11.007 ( -0.466 -0.158 -0.112) 0.505 11.007 ( -0.466 0.158 -0.112) 0.505 =================== 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 3/16632 10.0 17.412 8.155 8.113 0.000 0.000 0.000 3/16632 20.0 6.610 3.103 3.445 0.000 0.000 0.000 3/16632 30.0 4.195 1.874 2.182 0.000 0.000 0.000 3/16632 40.0 3.171 1.349 1.621 0.000 0.000 0.000 3/16632 50.0 2.585 1.058 1.297 0.000 0.000 0.000 3/16632 60.0 2.195 0.872 1.080 0.000 0.000 0.000 3/16632 70.0 1.916 0.743 0.925 0.000 0.000 0.000 3/16632 80.0 1.706 0.647 0.808 0.000 0.000 0.000 3/16632 90.0 1.541 0.574 0.718 0.000 0.000 0.000 3/16632 100.0 1.408 0.515 0.645 0.000 0.000 0.000 3/16632 110.0 1.297 0.468 0.586 0.000 0.000 0.000 3/16632 120.0 1.204 0.428 0.537 0.000 0.000 0.000 3/16632 130.0 1.124 0.395 0.496 0.000 0.000 0.000 3/16632 140.0 1.054 0.367 0.460 0.000 0.000 0.000 3/16632 150.0 0.993 0.342 0.429 0.000 0.000 0.000 3/16632 160.0 0.939 0.321 0.403 0.000 0.000 0.000 3/16632 170.0 0.890 0.302 0.379 0.000 0.000 0.000 3/16632 180.0 0.846 0.285 0.358 0.000 0.000 0.000 3/16632 190.0 0.806 0.270 0.339 0.000 0.000 0.000 3/16632 200.0 0.770 0.257 0.322 0.000 0.000 0.000 3/16632 210.0 0.737 0.244 0.307 0.000 0.000 0.000 3/16632 220.0 0.706 0.233 0.293 0.000 0.000 0.000 3/16632 230.0 0.678 0.223 0.280 0.000 0.000 0.000 3/16632 240.0 0.652 0.214 0.268 0.000 0.000 0.000 3/16632 250.0 0.628 0.205 0.258 0.000 0.000 0.000 3/16632 260.0 0.606 0.197 0.248 0.000 0.000 0.000 3/16632 270.0 0.585 0.190 0.238 0.000 0.000 0.000 3/16632 280.0 0.566 0.183 0.230 0.000 0.000 0.000 3/16632 290.0 0.548 0.177 0.222 0.000 0.000 0.000 3/16632 300.0 0.531 0.171 0.215 0.000 0.000 0.000 3/16632 310.0 0.514 0.166 0.208 0.000 0.000 0.000 3/16632 320.0 0.499 0.160 0.201 0.000 0.000 0.000 3/16632 330.0 0.485 0.156 0.195 0.000 0.000 0.000 3/16632 340.0 0.472 0.151 0.189 0.000 0.000 0.000 3/16632 350.0 0.459 0.147 0.184 0.000 0.000 0.000 3/16632 360.0 0.447 0.143 0.179 0.000 0.000 0.000 3/16632 370.0 0.435 0.139 0.174 0.000 0.000 0.000 3/16632 380.0 0.424 0.135 0.170 0.000 0.000 0.000 3/16632 390.0 0.414 0.132 0.165 0.000 0.000 0.000 3/16632 400.0 0.404 0.128 0.161 0.000 0.000 0.000 3/16632 410.0 0.395 0.125 0.157 0.000 0.000 0.000 3/16632 420.0 0.386 0.122 0.153 0.000 0.000 0.000 3/16632 430.0 0.377 0.120 0.150 0.000 0.000 0.000 3/16632 440.0 0.369 0.117 0.146 0.000 0.000 0.000 3/16632 450.0 0.361 0.114 0.143 0.000 0.000 0.000 3/16632 460.0 0.353 0.112 0.140 0.000 0.000 0.000 3/16632 470.0 0.346 0.109 0.137 0.000 0.000 0.000 3/16632 480.0 0.339 0.107 0.134 0.000 0.000 0.000 3/16632 490.0 0.333 0.105 0.131 0.000 0.000 0.000 3/16632 500.0 0.326 0.103 0.129 0.000 0.000 0.000 3/16632 510.0 0.320 0.101 0.126 0.000 0.000 0.000 3/16632 520.0 0.314 0.099 0.124 0.000 0.000 0.000 3/16632 530.0 0.308 0.097 0.122 0.000 0.000 0.000 3/16632 540.0 0.303 0.095 0.119 0.000 0.000 0.000 3/16632 550.0 0.297 0.093 0.117 0.000 0.000 0.000 3/16632 560.0 0.292 0.092 0.115 0.000 0.000 0.000 3/16632 570.0 0.287 0.090 0.113 0.000 0.000 0.000 3/16632 580.0 0.282 0.089 0.111 0.000 0.000 0.000 3/16632 590.0 0.278 0.087 0.109 0.000 0.000 0.000 3/16632 600.0 0.273 0.086 0.107 0.000 0.000 0.000 3/16632 610.0 0.269 0.084 0.106 0.000 0.000 0.000 3/16632 620.0 0.265 0.083 0.104 0.000 0.000 0.000 3/16632 630.0 0.261 0.082 0.102 0.000 0.000 0.000 3/16632 640.0 0.257 0.080 0.101 0.000 0.000 0.000 3/16632 650.0 0.253 0.079 0.099 0.000 0.000 0.000 3/16632 660.0 0.249 0.078 0.098 0.000 0.000 0.000 3/16632 670.0 0.245 0.077 0.096 0.000 0.000 0.000 3/16632 680.0 0.242 0.076 0.095 0.000 0.000 0.000 3/16632 690.0 0.238 0.075 0.093 0.000 0.000 0.000 3/16632 700.0 0.235 0.074 0.092 0.000 0.000 0.000 3/16632 710.0 0.232 0.072 0.091 0.000 0.000 0.000 3/16632 720.0 0.229 0.071 0.090 0.000 0.000 0.000 3/16632 730.0 0.226 0.070 0.088 0.000 0.000 0.000 3/16632 740.0 0.223 0.070 0.087 0.000 0.000 0.000 3/16632 750.0 0.220 0.069 0.086 0.000 0.000 0.000 3/16632 760.0 0.217 0.068 0.085 0.000 0.000 0.000 3/16632 770.0 0.214 0.067 0.084 0.000 0.000 0.000 3/16632 780.0 0.211 0.066 0.083 0.000 0.000 0.000 3/16632 790.0 0.209 0.065 0.082 0.000 0.000 0.000 3/16632 800.0 0.206 0.064 0.081 0.000 0.000 0.000 3/16632 810.0 0.204 0.064 0.080 0.000 0.000 0.000 3/16632 820.0 0.201 0.063 0.079 0.000 0.000 0.000 3/16632 830.0 0.199 0.062 0.078 0.000 0.000 0.000 3/16632 840.0 0.197 0.061 0.077 0.000 0.000 0.000 3/16632 850.0 0.194 0.061 0.076 0.000 0.000 0.000 3/16632 860.0 0.192 0.060 0.075 0.000 0.000 0.000 3/16632 870.0 0.190 0.059 0.074 0.000 0.000 0.000 3/16632 880.0 0.188 0.059 0.073 0.000 0.000 0.000 3/16632 890.0 0.186 0.058 0.072 0.000 0.000 0.000 3/16632 900.0 0.184 0.057 0.072 0.000 0.000 0.000 3/16632 910.0 0.182 0.057 0.071 0.000 0.000 0.000 3/16632 920.0 0.180 0.056 0.070 0.000 0.000 0.000 3/16632 930.0 0.178 0.055 0.069 0.000 0.000 0.000 3/16632 940.0 0.176 0.055 0.069 0.000 0.000 0.000 3/16632 950.0 0.174 0.054 0.068 0.000 0.000 0.000 3/16632 960.0 0.172 0.054 0.067 0.000 0.000 0.000 3/16632 970.0 0.171 0.053 0.066 0.000 0.000 0.000 3/16632 980.0 0.169 0.053 0.066 0.000 0.000 0.000 3/16632 990.0 0.167 0.052 0.065 0.000 0.000 0.000 3/16632 1000.0 0.166 0.051 0.064 0.000 0.000 0.000 3/16632 Thermal conductivity related properties were written into "kappa-m7411.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:29:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|