----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:21:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010882710000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.278349770000000 Atomic positions (fractional): *1 Cu 0.95592224951878 0.37133124896665 0.00000000000000 63.546 2 Cu 0.45592224951878 0.12866875103335 0.50000000000000 63.546 3 Cu 0.04407775048122 0.62866875103335 0.00000000000000 63.546 4 Cu 0.54407775048122 0.87133124896665 0.50000000000000 63.546 *5 I 0.00000000000000 0.50000000000000 0.75077797974550 126.904 6 I 0.50000000000000 0.00000000000000 0.74922202025450 126.904 7 I 0.00000000000000 0.50000000000000 0.24922202025450 126.904 8 I 0.50000000000000 0.00000000000000 0.25077797974550 126.904 *9 I 0.35196639111080 0.66232010574023 0.50000000000000 126.904 10 I 0.85196639111080 0.83767989425977 0.00000000000000 126.904 11 I 0.64803360888920 0.33767989425977 0.50000000000000 126.904 12 I 0.14803360888920 0.16232010574023 0.00000000000000 126.904 *13 I 0.83209657741104 0.83315408350261 0.50000000000000 126.904 14 I 0.33209657741104 0.66684591649739 0.00000000000000 126.904 15 I 0.16790342258896 0.16684591649739 0.50000000000000 126.904 16 I 0.66790342258896 0.33315408350261 0.00000000000000 126.904 *17 Tl 0.14828627932214 0.85931450973071 0.74139992916971 204.383 18 Tl 0.64828627932214 0.64068549026929 0.75860007083029 204.383 19 Tl 0.85171372067786 0.14068549026929 0.74139992916971 204.383 20 Tl 0.35171372067786 0.35931450973071 0.75860007083029 204.383 21 Tl 0.85171372067786 0.14068549026929 0.25860007083029 204.383 22 Tl 0.35171372067786 0.35931450973071 0.24139992916971 204.383 23 Tl 0.14828627932214 0.85931450973071 0.25860007083029 204.383 24 Tl 0.64828627932214 0.64068549026929 0.24139992916971 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.010882710000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.278349770000000 Atomic positions (fractional): *1 Cu 0.95592224951878 0.37133124896665 0.00000000000000 63.546 > 1 2 Cu 0.45592224951878 0.12866875103335 0.50000000000000 63.546 > 2 3 Cu 0.04407775048122 0.62866875103335 0.00000000000000 63.546 > 3 4 Cu 0.54407775048122 0.87133124896665 0.50000000000000 63.546 > 4 *5 I 0.00000000000000 0.50000000000000 0.75077797974550 126.904 > 5 6 I 0.50000000000000 0.00000000000000 0.74922202025450 126.904 > 6 7 I 0.00000000000000 0.50000000000000 0.24922202025450 126.904 > 7 8 I 0.50000000000000 0.00000000000000 0.25077797974550 126.904 > 8 *9 I 0.35196639111080 0.66232010574023 0.50000000000000 126.904 > 9 10 I 0.85196639111080 0.83767989425977 0.00000000000000 126.904 > 10 11 I 0.64803360888920 0.33767989425977 0.50000000000000 126.904 > 11 12 I 0.14803360888920 0.16232010574023 0.00000000000000 126.904 > 12 *13 I 0.83209657741104 0.83315408350261 0.50000000000000 126.904 > 13 14 I 0.33209657741104 0.66684591649739 0.00000000000000 126.904 > 14 15 I 0.16790342258896 0.16684591649739 0.50000000000000 126.904 > 15 16 I 0.66790342258896 0.33315408350261 0.00000000000000 126.904 > 16 *17 Tl 0.14828627932214 0.85931450973071 0.74139992916971 204.383 > 17 18 Tl 0.64828627932214 0.64068549026929 0.75860007083029 204.383 > 18 19 Tl 0.85171372067786 0.14068549026929 0.74139992916971 204.383 > 19 20 Tl 0.35171372067786 0.35931450973071 0.75860007083029 204.383 > 20 21 Tl 0.85171372067786 0.14068549026929 0.25860007083029 204.383 > 21 22 Tl 0.35171372067786 0.35931450973071 0.24139992916971 204.383 > 22 23 Tl 0.14828627932214 0.85931450973071 0.25860007083029 204.383 > 23 24 Tl 0.64828627932214 0.64068549026929 0.24139992916971 204.383 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.021765420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.556699540000000 Atomic positions (fractional): *1 Cu 0.47796112475939 0.37133124896665 0.00000000000000 63.546 > 1 2 Cu 0.97796112475939 0.37133124896665 0.00000000000000 63.546 > 1 3 Cu 0.47796112475939 0.37133124896665 0.50000000000000 63.546 > 1 4 Cu 0.97796112475939 0.37133124896665 0.50000000000000 63.546 > 1 5 Cu 0.22796112475939 0.12866875103335 0.25000000000000 63.546 > 2 6 Cu 0.72796112475939 0.12866875103335 0.25000000000000 63.546 > 2 7 Cu 0.22796112475939 0.12866875103335 0.75000000000000 63.546 > 2 8 Cu 0.72796112475939 0.12866875103335 0.75000000000000 63.546 > 2 9 Cu 0.02203887524061 0.62866875103335 0.00000000000000 63.546 > 3 10 Cu 0.52203887524061 0.62866875103335 0.00000000000000 63.546 > 3 11 Cu 0.02203887524061 0.62866875103335 0.50000000000000 63.546 > 3 12 Cu 0.52203887524061 0.62866875103335 0.50000000000000 63.546 > 3 13 Cu 0.27203887524061 0.87133124896665 0.25000000000000 63.546 > 4 14 Cu 0.77203887524061 0.87133124896665 0.25000000000000 63.546 > 4 15 Cu 0.27203887524061 0.87133124896665 0.75000000000000 63.546 > 4 16 Cu 0.77203887524061 0.87133124896665 0.75000000000000 63.546 > 4 *17 I 0.00000000000000 0.50000000000000 0.37538898987275 126.904 > 5 18 I 0.50000000000000 0.50000000000000 0.37538898987275 126.904 > 5 19 I 0.00000000000000 0.50000000000000 0.87538898987275 126.904 > 5 20 I 0.50000000000000 0.50000000000000 0.87538898987275 126.904 > 5 21 I 0.25000000000000 0.00000000000000 0.37461101012725 126.904 > 6 22 I 0.75000000000000 0.00000000000000 0.37461101012725 126.904 > 6 23 I 0.25000000000000 0.00000000000000 0.87461101012725 126.904 > 6 24 I 0.75000000000000 0.00000000000000 0.87461101012725 126.904 > 6 25 I 0.00000000000000 0.50000000000000 0.12461101012725 126.904 > 7 26 I 0.50000000000000 0.50000000000000 0.12461101012725 126.904 > 7 27 I 0.00000000000000 0.50000000000000 0.62461101012725 126.904 > 7 28 I 0.50000000000000 0.50000000000000 0.62461101012725 126.904 > 7 29 I 0.25000000000000 0.00000000000000 0.12538898987275 126.904 > 8 30 I 0.75000000000000 0.00000000000000 0.12538898987275 126.904 > 8 31 I 0.25000000000000 0.00000000000000 0.62538898987275 126.904 > 8 32 I 0.75000000000000 0.00000000000000 0.62538898987275 126.904 > 8 *33 I 0.17598319555540 0.66232010574023 0.25000000000000 126.904 > 9 34 I 0.67598319555540 0.66232010574023 0.25000000000000 126.904 > 9 35 I 0.17598319555540 0.66232010574023 0.75000000000000 126.904 > 9 36 I 0.67598319555540 0.66232010574023 0.75000000000000 126.904 > 9 37 I 0.42598319555540 0.83767989425977 0.00000000000000 126.904 > 10 38 I 0.92598319555540 0.83767989425977 0.00000000000000 126.904 > 10 39 I 0.42598319555540 0.83767989425977 0.50000000000000 126.904 > 10 40 I 0.92598319555540 0.83767989425977 0.50000000000000 126.904 > 10 41 I 0.32401680444460 0.33767989425977 0.25000000000000 126.904 > 11 42 I 0.82401680444460 0.33767989425977 0.25000000000000 126.904 > 11 43 I 0.32401680444460 0.33767989425977 0.75000000000000 126.904 > 11 44 I 0.82401680444460 0.33767989425977 0.75000000000000 126.904 > 11 45 I 0.07401680444460 0.16232010574023 0.00000000000000 126.904 > 12 46 I 0.57401680444460 0.16232010574023 0.00000000000000 126.904 > 12 47 I 0.07401680444460 0.16232010574023 0.50000000000000 126.904 > 12 48 I 0.57401680444460 0.16232010574023 0.50000000000000 126.904 > 12 *49 I 0.41604828870552 0.83315408350261 0.25000000000000 126.904 > 13 50 I 0.91604828870552 0.83315408350261 0.25000000000000 126.904 > 13 51 I 0.41604828870552 0.83315408350261 0.75000000000000 126.904 > 13 52 I 0.91604828870552 0.83315408350261 0.75000000000000 126.904 > 13 53 I 0.16604828870552 0.66684591649739 0.00000000000000 126.904 > 14 54 I 0.66604828870552 0.66684591649739 0.00000000000000 126.904 > 14 55 I 0.16604828870552 0.66684591649739 0.50000000000000 126.904 > 14 56 I 0.66604828870552 0.66684591649739 0.50000000000000 126.904 > 14 57 I 0.08395171129448 0.16684591649739 0.25000000000000 126.904 > 15 58 I 0.58395171129448 0.16684591649739 0.25000000000000 126.904 > 15 59 I 0.08395171129448 0.16684591649739 0.75000000000000 126.904 > 15 60 I 0.58395171129448 0.16684591649739 0.75000000000000 126.904 > 15 61 I 0.33395171129448 0.33315408350261 0.00000000000000 126.904 > 16 62 I 0.83395171129448 0.33315408350261 0.00000000000000 126.904 > 16 63 I 0.33395171129448 0.33315408350261 0.50000000000000 126.904 > 16 64 I 0.83395171129448 0.33315408350261 0.50000000000000 126.904 > 16 *65 Tl 0.07414313966107 0.85931450973071 0.37069996458485 204.383 > 17 66 Tl 0.57414313966107 0.85931450973071 0.37069996458485 204.383 > 17 67 Tl 0.07414313966107 0.85931450973071 0.87069996458485 204.383 > 17 68 Tl 0.57414313966107 0.85931450973071 0.87069996458485 204.383 > 17 69 Tl 0.32414313966107 0.64068549026929 0.37930003541515 204.383 > 18 70 Tl 0.82414313966107 0.64068549026929 0.37930003541515 204.383 > 18 71 Tl 0.32414313966107 0.64068549026929 0.87930003541515 204.383 > 18 72 Tl 0.82414313966107 0.64068549026929 0.87930003541515 204.383 > 18 73 Tl 0.42585686033893 0.14068549026929 0.37069996458485 204.383 > 19 74 Tl 0.92585686033893 0.14068549026929 0.37069996458485 204.383 > 19 75 Tl 0.42585686033893 0.14068549026929 0.87069996458485 204.383 > 19 76 Tl 0.92585686033893 0.14068549026929 0.87069996458485 204.383 > 19 77 Tl 0.17585686033893 0.35931450973071 0.37930003541515 204.383 > 20 78 Tl 0.67585686033893 0.35931450973071 0.37930003541515 204.383 > 20 79 Tl 0.17585686033893 0.35931450973071 0.87930003541515 204.383 > 20 80 Tl 0.67585686033893 0.35931450973071 0.87930003541515 204.383 > 20 81 Tl 0.42585686033893 0.14068549026929 0.12930003541515 204.383 > 21 82 Tl 0.92585686033893 0.14068549026929 0.12930003541515 204.383 > 21 83 Tl 0.42585686033893 0.14068549026929 0.62930003541515 204.383 > 21 84 Tl 0.92585686033893 0.14068549026929 0.62930003541515 204.383 > 21 85 Tl 0.17585686033893 0.35931450973071 0.12069996458485 204.383 > 22 86 Tl 0.67585686033893 0.35931450973071 0.12069996458485 204.383 > 22 87 Tl 0.17585686033893 0.35931450973071 0.62069996458485 204.383 > 22 88 Tl 0.67585686033893 0.35931450973071 0.62069996458485 204.383 > 22 89 Tl 0.07414313966107 0.85931450973071 0.12930003541515 204.383 > 23 90 Tl 0.57414313966107 0.85931450973071 0.12930003541515 204.383 > 23 91 Tl 0.07414313966107 0.85931450973071 0.62930003541515 204.383 > 23 92 Tl 0.57414313966107 0.85931450973071 0.62930003541515 204.383 > 23 93 Tl 0.32414313966107 0.64068549026929 0.12069996458485 204.383 > 24 94 Tl 0.82414313966107 0.64068549026929 0.12069996458485 204.383 > 24 95 Tl 0.32414313966107 0.64068549026929 0.62069996458485 204.383 > 24 96 Tl 0.82414313966107 0.64068549026929 0.62069996458485 204.383 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0144431 0.0000000 0.0000000 0.0000000 7.6148733 0.0000000 0.0000000 0.0000000 7.4010036 -------------------------- Born effective charges -------------------------- 1 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 2 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 3 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 4 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 5 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 6 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 7 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 8 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 9 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 10 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 11 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 12 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 13 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 14 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 15 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 16 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 17 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 18 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 19 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 20 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 21 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 22 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 23 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 24 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1406 Number of blocks in projector: 1406 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: 328 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 194 Use standard eigh solver. Tree of FC basis block matrices: - (1406, 1377), data: False |-- (194, 189), data: True |-- (194, 189), data: True |-- (194, 189), data: True |-- (248, 246), data: True |-- (248, 246), data: True |-- (328, 318), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 400 - Time: 1.825 Solver_block: 200 / 400 - Time: 1.653 Solver_block: 300 / 400 - Time: 1.784 Solver_block: 400 / 400 - Time: 1.633 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.023 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yx) 0.00000000 (yx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1406 Number of blocks in projector: 1406 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: 328 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 194 Use standard eigh solver. Tree of FC basis block matrices: - (1406, 1377), data: False |-- (194, 189), data: True |-- (194, 189), data: True |-- (194, 189), data: True |-- (248, 246), data: True |-- (248, 246), data: True |-- (328, 318), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yx) 0.00000000 (yx) 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 07:22:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010882710000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.278349770000000 Atomic positions (fractional): 1 Cu 0.95592224951878 0.37133124896665 0.00000000000000 63.546 2 Cu 0.45592224951878 0.12866875103335 0.50000000000000 63.546 3 Cu 0.04407775048122 0.62866875103335 0.00000000000000 63.546 4 Cu 0.54407775048122 0.87133124896665 0.50000000000000 63.546 5 I 0.00000000000000 0.50000000000000 0.75077797974550 126.904 6 I 0.50000000000000 0.00000000000000 0.74922202025450 126.904 7 I 0.00000000000000 0.50000000000000 0.24922202025450 126.904 8 I 0.50000000000000 0.00000000000000 0.25077797974550 126.904 9 I 0.35196639111080 0.66232010574023 0.50000000000000 126.904 10 I 0.85196639111080 0.83767989425977 0.00000000000000 126.904 11 I 0.64803360888920 0.33767989425977 0.50000000000000 126.904 12 I 0.14803360888920 0.16232010574023 0.00000000000000 126.904 13 I 0.83209657741104 0.83315408350261 0.50000000000000 126.904 14 I 0.33209657741104 0.66684591649739 0.00000000000000 126.904 15 I 0.16790342258896 0.16684591649739 0.50000000000000 126.904 16 I 0.66790342258896 0.33315408350261 0.00000000000000 126.904 17 Tl 0.14828627932214 0.85931450973071 0.74139992916971 204.383 18 Tl 0.64828627932214 0.64068549026929 0.75860007083029 204.383 19 Tl 0.85171372067786 0.14068549026929 0.74139992916971 204.383 20 Tl 0.35171372067786 0.35931450973071 0.75860007083029 204.383 21 Tl 0.85171372067786 0.14068549026929 0.25860007083029 204.383 22 Tl 0.35171372067786 0.35931450973071 0.24139992916971 204.383 23 Tl 0.14828627932214 0.85931450973071 0.25860007083029 204.383 24 Tl 0.64828627932214 0.64068549026929 0.24139992916971 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.021765420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.556699540000000 Atomic positions (fractional): 1 Cu 0.47796112475939 0.37133124896665 0.00000000000000 63.546 > 1 2 Cu 0.97796112475939 0.37133124896665 0.00000000000000 63.546 > 1 3 Cu 0.47796112475939 0.37133124896665 0.50000000000000 63.546 > 1 4 Cu 0.97796112475939 0.37133124896665 0.50000000000000 63.546 > 1 5 Cu 0.22796112475939 0.12866875103335 0.25000000000000 63.546 > 5 6 Cu 0.72796112475939 0.12866875103335 0.25000000000000 63.546 > 5 7 Cu 0.22796112475939 0.12866875103335 0.75000000000000 63.546 > 5 8 Cu 0.72796112475939 0.12866875103335 0.75000000000000 63.546 > 5 9 Cu 0.02203887524061 0.62866875103335 0.00000000000000 63.546 > 9 10 Cu 0.52203887524061 0.62866875103335 0.00000000000000 63.546 > 9 11 Cu 0.02203887524061 0.62866875103335 0.50000000000000 63.546 > 9 12 Cu 0.52203887524061 0.62866875103335 0.50000000000000 63.546 > 9 13 Cu 0.27203887524061 0.87133124896665 0.25000000000000 63.546 > 13 14 Cu 0.77203887524061 0.87133124896665 0.25000000000000 63.546 > 13 15 Cu 0.27203887524061 0.87133124896665 0.75000000000000 63.546 > 13 16 Cu 0.77203887524061 0.87133124896665 0.75000000000000 63.546 > 13 17 I 0.00000000000000 0.50000000000000 0.37538898987275 126.904 > 17 18 I 0.50000000000000 0.50000000000000 0.37538898987275 126.904 > 17 19 I 0.00000000000000 0.50000000000000 0.87538898987275 126.904 > 17 20 I 0.50000000000000 0.50000000000000 0.87538898987275 126.904 > 17 21 I 0.25000000000000 0.00000000000000 0.37461101012725 126.904 > 21 22 I 0.75000000000000 0.00000000000000 0.37461101012725 126.904 > 21 23 I 0.25000000000000 0.00000000000000 0.87461101012725 126.904 > 21 24 I 0.75000000000000 0.00000000000000 0.87461101012725 126.904 > 21 25 I 0.00000000000000 0.50000000000000 0.12461101012725 126.904 > 25 26 I 0.50000000000000 0.50000000000000 0.12461101012725 126.904 > 25 27 I 0.00000000000000 0.50000000000000 0.62461101012725 126.904 > 25 28 I 0.50000000000000 0.50000000000000 0.62461101012725 126.904 > 25 29 I 0.25000000000000 0.00000000000000 0.12538898987275 126.904 > 29 30 I 0.75000000000000 0.00000000000000 0.12538898987275 126.904 > 29 31 I 0.25000000000000 0.00000000000000 0.62538898987275 126.904 > 29 32 I 0.75000000000000 0.00000000000000 0.62538898987275 126.904 > 29 33 I 0.17598319555540 0.66232010574023 0.25000000000000 126.904 > 33 34 I 0.67598319555540 0.66232010574023 0.25000000000000 126.904 > 33 35 I 0.17598319555540 0.66232010574023 0.75000000000000 126.904 > 33 36 I 0.67598319555540 0.66232010574023 0.75000000000000 126.904 > 33 37 I 0.42598319555540 0.83767989425977 0.00000000000000 126.904 > 37 38 I 0.92598319555540 0.83767989425977 0.00000000000000 126.904 > 37 39 I 0.42598319555540 0.83767989425977 0.50000000000000 126.904 > 37 40 I 0.92598319555540 0.83767989425977 0.50000000000000 126.904 > 37 41 I 0.32401680444460 0.33767989425977 0.25000000000000 126.904 > 41 42 I 0.82401680444460 0.33767989425977 0.25000000000000 126.904 > 41 43 I 0.32401680444460 0.33767989425977 0.75000000000000 126.904 > 41 44 I 0.82401680444460 0.33767989425977 0.75000000000000 126.904 > 41 45 I 0.07401680444460 0.16232010574023 0.00000000000000 126.904 > 45 46 I 0.57401680444460 0.16232010574023 0.00000000000000 126.904 > 45 47 I 0.07401680444460 0.16232010574023 0.50000000000000 126.904 > 45 48 I 0.57401680444460 0.16232010574023 0.50000000000000 126.904 > 45 49 I 0.41604828870552 0.83315408350261 0.25000000000000 126.904 > 49 50 I 0.91604828870552 0.83315408350261 0.25000000000000 126.904 > 49 51 I 0.41604828870552 0.83315408350261 0.75000000000000 126.904 > 49 52 I 0.91604828870552 0.83315408350261 0.75000000000000 126.904 > 49 53 I 0.16604828870552 0.66684591649739 0.00000000000000 126.904 > 53 54 I 0.66604828870552 0.66684591649739 0.00000000000000 126.904 > 53 55 I 0.16604828870552 0.66684591649739 0.50000000000000 126.904 > 53 56 I 0.66604828870552 0.66684591649739 0.50000000000000 126.904 > 53 57 I 0.08395171129448 0.16684591649739 0.25000000000000 126.904 > 57 58 I 0.58395171129448 0.16684591649739 0.25000000000000 126.904 > 57 59 I 0.08395171129448 0.16684591649739 0.75000000000000 126.904 > 57 60 I 0.58395171129448 0.16684591649739 0.75000000000000 126.904 > 57 61 I 0.33395171129448 0.33315408350261 0.00000000000000 126.904 > 61 62 I 0.83395171129448 0.33315408350261 0.00000000000000 126.904 > 61 63 I 0.33395171129448 0.33315408350261 0.50000000000000 126.904 > 61 64 I 0.83395171129448 0.33315408350261 0.50000000000000 126.904 > 61 65 Tl 0.07414313966107 0.85931450973071 0.37069996458485 204.383 > 65 66 Tl 0.57414313966107 0.85931450973071 0.37069996458485 204.383 > 65 67 Tl 0.07414313966107 0.85931450973071 0.87069996458485 204.383 > 65 68 Tl 0.57414313966107 0.85931450973071 0.87069996458485 204.383 > 65 69 Tl 0.32414313966107 0.64068549026929 0.37930003541515 204.383 > 69 70 Tl 0.82414313966107 0.64068549026929 0.37930003541515 204.383 > 69 71 Tl 0.32414313966107 0.64068549026929 0.87930003541515 204.383 > 69 72 Tl 0.82414313966107 0.64068549026929 0.87930003541515 204.383 > 69 73 Tl 0.42585686033893 0.14068549026929 0.37069996458485 204.383 > 73 74 Tl 0.92585686033893 0.14068549026929 0.37069996458485 204.383 > 73 75 Tl 0.42585686033893 0.14068549026929 0.87069996458485 204.383 > 73 76 Tl 0.92585686033893 0.14068549026929 0.87069996458485 204.383 > 73 77 Tl 0.17585686033893 0.35931450973071 0.37930003541515 204.383 > 77 78 Tl 0.67585686033893 0.35931450973071 0.37930003541515 204.383 > 77 79 Tl 0.17585686033893 0.35931450973071 0.87930003541515 204.383 > 77 80 Tl 0.67585686033893 0.35931450973071 0.87930003541515 204.383 > 77 81 Tl 0.42585686033893 0.14068549026929 0.12930003541515 204.383 > 81 82 Tl 0.92585686033893 0.14068549026929 0.12930003541515 204.383 > 81 83 Tl 0.42585686033893 0.14068549026929 0.62930003541515 204.383 > 81 84 Tl 0.92585686033893 0.14068549026929 0.62930003541515 204.383 > 81 85 Tl 0.17585686033893 0.35931450973071 0.12069996458485 204.383 > 85 86 Tl 0.67585686033893 0.35931450973071 0.12069996458485 204.383 > 85 87 Tl 0.17585686033893 0.35931450973071 0.62069996458485 204.383 > 85 88 Tl 0.67585686033893 0.35931450973071 0.62069996458485 204.383 > 85 89 Tl 0.07414313966107 0.85931450973071 0.12930003541515 204.383 > 89 90 Tl 0.57414313966107 0.85931450973071 0.12930003541515 204.383 > 89 91 Tl 0.07414313966107 0.85931450973071 0.62930003541515 204.383 > 89 92 Tl 0.57414313966107 0.85931450973071 0.62930003541515 204.383 > 89 93 Tl 0.32414313966107 0.64068549026929 0.12069996458485 204.383 > 93 94 Tl 0.82414313966107 0.64068549026929 0.12069996458485 204.383 > 93 95 Tl 0.32414313966107 0.64068549026929 0.62069996458485 204.383 > 93 96 Tl 0.82414313966107 0.64068549026929 0.62069996458485 204.383 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0144431 0.0000000 0.0000000 0.0000000 7.6148733 0.0000000 0.0000000 0.0000000 7.4010036 -------------------------- Born effective charges -------------------------- 1 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 2 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 3 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 4 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 5 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 6 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 7 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 8 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 9 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 10 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 11 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 12 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 13 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 14 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 15 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 16 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 17 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 18 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 19 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 20 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 21 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 22 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 23 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 24 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 07:22:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010882710000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.278349770000000 Atomic positions (fractional): 1 Cu 0.95592224951878 0.37133124896665 0.00000000000000 63.546 2 Cu 0.45592224951878 0.12866875103335 0.50000000000000 63.546 3 Cu 0.04407775048122 0.62866875103335 0.00000000000000 63.546 4 Cu 0.54407775048122 0.87133124896665 0.50000000000000 63.546 5 I 0.00000000000000 0.50000000000000 0.75077797974550 126.904 6 I 0.50000000000000 0.00000000000000 0.74922202025450 126.904 7 I 0.00000000000000 0.50000000000000 0.24922202025450 126.904 8 I 0.50000000000000 0.00000000000000 0.25077797974550 126.904 9 I 0.35196639111080 0.66232010574023 0.50000000000000 126.904 10 I 0.85196639111080 0.83767989425977 0.00000000000000 126.904 11 I 0.64803360888920 0.33767989425977 0.50000000000000 126.904 12 I 0.14803360888920 0.16232010574023 0.00000000000000 126.904 13 I 0.83209657741104 0.83315408350261 0.50000000000000 126.904 14 I 0.33209657741104 0.66684591649739 0.00000000000000 126.904 15 I 0.16790342258896 0.16684591649739 0.50000000000000 126.904 16 I 0.66790342258896 0.33315408350261 0.00000000000000 126.904 17 Tl 0.14828627932214 0.85931450973071 0.74139992916971 204.383 18 Tl 0.64828627932214 0.64068549026929 0.75860007083029 204.383 19 Tl 0.85171372067786 0.14068549026929 0.74139992916971 204.383 20 Tl 0.35171372067786 0.35931450973071 0.75860007083029 204.383 21 Tl 0.85171372067786 0.14068549026929 0.25860007083029 204.383 22 Tl 0.35171372067786 0.35931450973071 0.24139992916971 204.383 23 Tl 0.14828627932214 0.85931450973071 0.25860007083029 204.383 24 Tl 0.64828627932214 0.64068549026929 0.24139992916971 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.021765420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.281937980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.556699540000000 Atomic positions (fractional): 1 Cu 0.47796112475939 0.37133124896665 0.00000000000000 63.546 > 1 2 Cu 0.97796112475939 0.37133124896665 0.00000000000000 63.546 > 1 3 Cu 0.47796112475939 0.37133124896665 0.50000000000000 63.546 > 1 4 Cu 0.97796112475939 0.37133124896665 0.50000000000000 63.546 > 1 5 Cu 0.22796112475939 0.12866875103335 0.25000000000000 63.546 > 5 6 Cu 0.72796112475939 0.12866875103335 0.25000000000000 63.546 > 5 7 Cu 0.22796112475939 0.12866875103335 0.75000000000000 63.546 > 5 8 Cu 0.72796112475939 0.12866875103335 0.75000000000000 63.546 > 5 9 Cu 0.02203887524061 0.62866875103335 0.00000000000000 63.546 > 9 10 Cu 0.52203887524061 0.62866875103335 0.00000000000000 63.546 > 9 11 Cu 0.02203887524061 0.62866875103335 0.50000000000000 63.546 > 9 12 Cu 0.52203887524061 0.62866875103335 0.50000000000000 63.546 > 9 13 Cu 0.27203887524061 0.87133124896665 0.25000000000000 63.546 > 13 14 Cu 0.77203887524061 0.87133124896665 0.25000000000000 63.546 > 13 15 Cu 0.27203887524061 0.87133124896665 0.75000000000000 63.546 > 13 16 Cu 0.77203887524061 0.87133124896665 0.75000000000000 63.546 > 13 17 I 0.00000000000000 0.50000000000000 0.37538898987275 126.904 > 17 18 I 0.50000000000000 0.50000000000000 0.37538898987275 126.904 > 17 19 I 0.00000000000000 0.50000000000000 0.87538898987275 126.904 > 17 20 I 0.50000000000000 0.50000000000000 0.87538898987275 126.904 > 17 21 I 0.25000000000000 0.00000000000000 0.37461101012725 126.904 > 21 22 I 0.75000000000000 0.00000000000000 0.37461101012725 126.904 > 21 23 I 0.25000000000000 0.00000000000000 0.87461101012725 126.904 > 21 24 I 0.75000000000000 0.00000000000000 0.87461101012725 126.904 > 21 25 I 0.00000000000000 0.50000000000000 0.12461101012725 126.904 > 25 26 I 0.50000000000000 0.50000000000000 0.12461101012725 126.904 > 25 27 I 0.00000000000000 0.50000000000000 0.62461101012725 126.904 > 25 28 I 0.50000000000000 0.50000000000000 0.62461101012725 126.904 > 25 29 I 0.25000000000000 0.00000000000000 0.12538898987275 126.904 > 29 30 I 0.75000000000000 0.00000000000000 0.12538898987275 126.904 > 29 31 I 0.25000000000000 0.00000000000000 0.62538898987275 126.904 > 29 32 I 0.75000000000000 0.00000000000000 0.62538898987275 126.904 > 29 33 I 0.17598319555540 0.66232010574023 0.25000000000000 126.904 > 33 34 I 0.67598319555540 0.66232010574023 0.25000000000000 126.904 > 33 35 I 0.17598319555540 0.66232010574023 0.75000000000000 126.904 > 33 36 I 0.67598319555540 0.66232010574023 0.75000000000000 126.904 > 33 37 I 0.42598319555540 0.83767989425977 0.00000000000000 126.904 > 37 38 I 0.92598319555540 0.83767989425977 0.00000000000000 126.904 > 37 39 I 0.42598319555540 0.83767989425977 0.50000000000000 126.904 > 37 40 I 0.92598319555540 0.83767989425977 0.50000000000000 126.904 > 37 41 I 0.32401680444460 0.33767989425977 0.25000000000000 126.904 > 41 42 I 0.82401680444460 0.33767989425977 0.25000000000000 126.904 > 41 43 I 0.32401680444460 0.33767989425977 0.75000000000000 126.904 > 41 44 I 0.82401680444460 0.33767989425977 0.75000000000000 126.904 > 41 45 I 0.07401680444460 0.16232010574023 0.00000000000000 126.904 > 45 46 I 0.57401680444460 0.16232010574023 0.00000000000000 126.904 > 45 47 I 0.07401680444460 0.16232010574023 0.50000000000000 126.904 > 45 48 I 0.57401680444460 0.16232010574023 0.50000000000000 126.904 > 45 49 I 0.41604828870552 0.83315408350261 0.25000000000000 126.904 > 49 50 I 0.91604828870552 0.83315408350261 0.25000000000000 126.904 > 49 51 I 0.41604828870552 0.83315408350261 0.75000000000000 126.904 > 49 52 I 0.91604828870552 0.83315408350261 0.75000000000000 126.904 > 49 53 I 0.16604828870552 0.66684591649739 0.00000000000000 126.904 > 53 54 I 0.66604828870552 0.66684591649739 0.00000000000000 126.904 > 53 55 I 0.16604828870552 0.66684591649739 0.50000000000000 126.904 > 53 56 I 0.66604828870552 0.66684591649739 0.50000000000000 126.904 > 53 57 I 0.08395171129448 0.16684591649739 0.25000000000000 126.904 > 57 58 I 0.58395171129448 0.16684591649739 0.25000000000000 126.904 > 57 59 I 0.08395171129448 0.16684591649739 0.75000000000000 126.904 > 57 60 I 0.58395171129448 0.16684591649739 0.75000000000000 126.904 > 57 61 I 0.33395171129448 0.33315408350261 0.00000000000000 126.904 > 61 62 I 0.83395171129448 0.33315408350261 0.00000000000000 126.904 > 61 63 I 0.33395171129448 0.33315408350261 0.50000000000000 126.904 > 61 64 I 0.83395171129448 0.33315408350261 0.50000000000000 126.904 > 61 65 Tl 0.07414313966107 0.85931450973071 0.37069996458485 204.383 > 65 66 Tl 0.57414313966107 0.85931450973071 0.37069996458485 204.383 > 65 67 Tl 0.07414313966107 0.85931450973071 0.87069996458485 204.383 > 65 68 Tl 0.57414313966107 0.85931450973071 0.87069996458485 204.383 > 65 69 Tl 0.32414313966107 0.64068549026929 0.37930003541515 204.383 > 69 70 Tl 0.82414313966107 0.64068549026929 0.37930003541515 204.383 > 69 71 Tl 0.32414313966107 0.64068549026929 0.87930003541515 204.383 > 69 72 Tl 0.82414313966107 0.64068549026929 0.87930003541515 204.383 > 69 73 Tl 0.42585686033893 0.14068549026929 0.37069996458485 204.383 > 73 74 Tl 0.92585686033893 0.14068549026929 0.37069996458485 204.383 > 73 75 Tl 0.42585686033893 0.14068549026929 0.87069996458485 204.383 > 73 76 Tl 0.92585686033893 0.14068549026929 0.87069996458485 204.383 > 73 77 Tl 0.17585686033893 0.35931450973071 0.37930003541515 204.383 > 77 78 Tl 0.67585686033893 0.35931450973071 0.37930003541515 204.383 > 77 79 Tl 0.17585686033893 0.35931450973071 0.87930003541515 204.383 > 77 80 Tl 0.67585686033893 0.35931450973071 0.87930003541515 204.383 > 77 81 Tl 0.42585686033893 0.14068549026929 0.12930003541515 204.383 > 81 82 Tl 0.92585686033893 0.14068549026929 0.12930003541515 204.383 > 81 83 Tl 0.42585686033893 0.14068549026929 0.62930003541515 204.383 > 81 84 Tl 0.92585686033893 0.14068549026929 0.62930003541515 204.383 > 81 85 Tl 0.17585686033893 0.35931450973071 0.12069996458485 204.383 > 85 86 Tl 0.67585686033893 0.35931450973071 0.12069996458485 204.383 > 85 87 Tl 0.17585686033893 0.35931450973071 0.62069996458485 204.383 > 85 88 Tl 0.67585686033893 0.35931450973071 0.62069996458485 204.383 > 85 89 Tl 0.07414313966107 0.85931450973071 0.12930003541515 204.383 > 89 90 Tl 0.57414313966107 0.85931450973071 0.12930003541515 204.383 > 89 91 Tl 0.07414313966107 0.85931450973071 0.62930003541515 204.383 > 89 92 Tl 0.57414313966107 0.85931450973071 0.62930003541515 204.383 > 89 93 Tl 0.32414313966107 0.64068549026929 0.12069996458485 204.383 > 93 94 Tl 0.82414313966107 0.64068549026929 0.12069996458485 204.383 > 93 95 Tl 0.32414313966107 0.64068549026929 0.62069996458485 204.383 > 93 96 Tl 0.82414313966107 0.64068549026929 0.62069996458485 204.383 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0144431 0.0000000 0.0000000 0.0000000 7.6148733 0.0000000 0.0000000 0.0000000 7.4010036 -------------------------- Born effective charges -------------------------- 1 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 2 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 3 Cu 1.1542783 -0.1389530 0.0000000 -0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 4 Cu 1.1542783 0.1389530 0.0000000 0.1797803 0.6611678 0.0000000 0.0000000 0.0000000 0.8165387 5 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 6 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 7 I -2.1285656 0.0402745 0.0000000 0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 8 I -2.1285656 -0.0402745 0.0000000 -0.1840423 -1.8347688 0.0000000 0.0000000 0.0000000 -1.1634102 9 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 10 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 11 I -1.7566222 0.3674684 0.0000000 0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 12 I -1.7566222 -0.3674684 0.0000000 -0.1975807 -1.7560877 0.0000000 0.0000000 0.0000000 -2.0573530 13 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 14 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 15 I -1.9609154 -0.4396029 0.0000000 -0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 16 I -1.9609154 0.4396029 0.0000000 0.2601322 -1.5977486 0.0000000 0.0000000 0.0000000 -2.0209916 17 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 18 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 19 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 20 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 21 Tl 2.3459125 0.1908751 -0.1956385 0.2155732 2.2637187 -0.1919910 -0.3139739 -0.3120459 2.2126080 22 Tl 2.3459125 -0.1908751 0.1956385 -0.2155732 2.2637187 -0.1919910 0.3139739 -0.3120459 2.2126080 23 Tl 2.3459125 0.1908751 0.1956385 0.2155732 2.2637187 0.1919910 0.3139739 0.3120459 2.2126080 24 Tl 2.3459125 -0.1908751 -0.1956385 -0.2155732 2.2637187 0.1919910 -0.3139739 0.3120459 2.2126080 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 5 ] 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: 0.45, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 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 0.710 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.840 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.881 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 11.551 0.000 0.000) 11.551 0.239 ( 12.530 0.000 0.000) 12.530 0.388 ( 20.257 0.000 0.000) 20.257 0.718 ( 0.824 0.000 0.000) 0.824 0.742 ( 1.005 0.000 0.000) 1.005 0.837 ( -1.096 0.000 0.000) 1.096 0.856 ( 0.574 0.000 0.000) 0.574 0.860 ( -2.582 0.000 0.000) 2.582 0.878 ( -2.191 0.000 0.000) 2.191 0.883 ( -2.920 0.000 0.000) 2.920 0.892 ( -1.842 0.000 0.000) 1.842 0.911 ( 0.240 0.000 0.000) 0.240 0.929 ( 0.603 0.000 0.000) 0.603 0.951 ( -0.673 0.000 0.000) 0.673 0.960 ( -0.859 0.000 0.000) 0.859 0.990 ( 3.048 0.000 0.000) 3.048 1.082 ( -5.266 0.000 0.000) 5.266 1.084 ( 4.592 0.000 0.000) 4.592 1.140 ( 1.041 0.000 0.000) 1.041 1.167 ( -0.928 0.000 0.000) 0.928 1.208 ( 0.150 0.000 0.000) 0.150 1.218 ( -1.087 0.000 0.000) 1.087 1.271 ( 0.190 0.000 0.000) 0.190 1.298 ( -1.566 0.000 0.000) 1.566 1.300 ( -2.017 0.000 0.000) 2.017 1.324 ( -3.180 0.000 0.000) 3.180 1.405 ( 0.687 0.000 0.000) 0.687 1.420 ( 2.776 0.000 0.000) 2.776 1.433 ( 0.453 0.000 0.000) 0.453 1.504 ( -1.479 0.000 0.000) 1.479 1.525 ( -1.509 0.000 0.000) 1.509 1.543 ( -5.052 0.000 0.000) 5.052 1.581 ( -4.640 0.000 0.000) 4.640 1.625 ( -1.179 0.000 0.000) 1.179 1.640 ( 2.331 0.000 0.000) 2.331 1.700 ( 2.493 0.000 0.000) 2.493 1.752 ( 2.050 0.000 0.000) 2.050 1.754 ( -0.135 0.000 0.000) 0.135 1.773 ( -0.243 0.000 0.000) 0.243 1.776 ( 1.611 0.000 0.000) 1.611 1.802 ( -1.339 0.000 0.000) 1.339 1.836 ( 2.060 0.000 0.000) 2.060 1.870 ( 0.370 0.000 0.000) 0.370 1.910 ( -0.269 0.000 0.000) 0.269 1.937 ( -0.529 0.000 0.000) 0.529 1.952 ( 2.490 0.000 0.000) 2.490 2.068 ( -1.285 0.000 0.000) 1.285 2.128 ( 1.147 0.000 0.000) 1.147 2.162 ( -6.215 0.000 0.000) 6.215 2.299 ( 0.175 0.000 0.000) 0.175 2.310 ( 2.081 0.000 0.000) 2.081 2.353 ( 0.958 0.000 0.000) 0.958 2.393 ( 4.148 0.000 0.000) 4.148 2.395 ( 1.021 0.000 0.000) 1.021 2.516 ( -0.459 0.000 0.000) 0.459 2.547 ( 0.140 0.000 0.000) 0.140 2.552 ( -0.212 0.000 0.000) 0.212 2.716 ( -2.767 0.000 0.000) 2.767 3.363 ( 0.785 0.000 0.000) 0.785 3.416 ( -0.426 0.000 0.000) 0.426 3.469 ( 0.613 0.000 0.000) 0.613 3.540 ( 0.052 0.000 0.000) 0.052 3.545 ( -0.021 0.000 0.000) 0.021 3.552 ( -0.886 0.000 0.000) 0.886 4.214 ( 0.314 0.000 0.000) 0.314 4.261 ( -0.388 0.000 0.000) 0.388 4.375 ( 0.845 0.000 0.000) 0.845 4.500 ( -1.219 0.000 0.000) 1.219 4.571 ( 0.149 0.000 0.000) 0.149 4.581 ( -0.017 0.000 0.000) 0.017 4.791 ( 0.533 0.000 0.000) 0.533 4.842 ( -0.385 0.000 0.000) 0.385 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 10.686 0.000 0.000) 10.686 0.456 ( 10.764 0.000 0.000) 10.764 0.709 ( 8.098 0.000 0.000) 8.098 0.740 ( 1.515 0.000 0.000) 1.515 0.741 ( -2.792 0.000 0.000) 2.792 0.777 ( -0.771 0.000 0.000) 0.771 0.809 ( -1.787 0.000 0.000) 1.787 0.839 ( -1.643 0.000 0.000) 1.643 0.857 ( -0.444 0.000 0.000) 0.444 0.864 ( 3.381 0.000 0.000) 3.381 0.901 ( 2.365 0.000 0.000) 2.365 0.909 ( -0.002 0.000 0.000) 0.002 0.928 ( -2.748 0.000 0.000) 2.748 0.938 ( -1.240 0.000 0.000) 1.240 0.977 ( 4.036 0.000 0.000) 4.036 0.982 ( -4.051 0.000 0.000) 4.051 1.057 ( 3.959 0.000 0.000) 3.959 1.135 ( -2.805 0.000 0.000) 2.805 1.156 ( 0.314 0.000 0.000) 0.314 1.170 ( 3.937 0.000 0.000) 3.937 1.204 ( -0.429 0.000 0.000) 0.429 1.205 ( -1.050 0.000 0.000) 1.050 1.232 ( -4.317 0.000 0.000) 4.317 1.251 ( -2.798 0.000 0.000) 2.798 1.263 ( -2.998 0.000 0.000) 2.998 1.286 ( 2.067 0.000 0.000) 2.067 1.363 ( -9.356 0.000 0.000) 9.356 1.409 ( -0.813 0.000 0.000) 0.813 1.465 ( -0.998 0.000 0.000) 0.998 1.477 ( 3.300 0.000 0.000) 3.300 1.484 ( -0.904 0.000 0.000) 0.904 1.497 ( -1.097 0.000 0.000) 1.097 1.519 ( -2.324 0.000 0.000) 2.324 1.591 ( -2.439 0.000 0.000) 2.439 1.679 ( 1.897 0.000 0.000) 1.897 1.739 ( 0.105 0.000 0.000) 0.105 1.754 ( 0.142 0.000 0.000) 0.142 1.767 ( -0.433 0.000 0.000) 0.433 1.776 ( 0.443 0.000 0.000) 0.443 1.791 ( 1.613 0.000 0.000) 1.613 1.819 ( 3.009 0.000 0.000) 3.009 1.883 ( 1.045 0.000 0.000) 1.045 1.884 ( 2.349 0.000 0.000) 2.349 1.901 ( -0.751 0.000 0.000) 0.751 1.929 ( -0.331 0.000 0.000) 0.331 2.002 ( -5.328 0.000 0.000) 5.328 2.005 ( 2.972 0.000 0.000) 2.972 2.090 ( -1.919 0.000 0.000) 1.919 2.159 ( 2.206 0.000 0.000) 2.206 2.266 ( -2.900 0.000 0.000) 2.900 2.354 ( 2.338 0.000 0.000) 2.338 2.385 ( 1.264 0.000 0.000) 1.264 2.420 ( 1.601 0.000 0.000) 1.601 2.444 ( 1.308 0.000 0.000) 1.308 2.523 ( 1.038 0.000 0.000) 1.038 2.544 ( -0.669 0.000 0.000) 0.669 2.548 ( 0.421 0.000 0.000) 0.421 2.653 ( -3.768 0.000 0.000) 3.768 3.381 ( 1.005 0.000 0.000) 1.005 3.407 ( -0.501 0.000 0.000) 0.501 3.484 ( 0.969 0.000 0.000) 0.969 3.530 ( -1.377 0.000 0.000) 1.377 3.541 ( 0.081 0.000 0.000) 0.081 3.544 ( -0.049 0.000 0.000) 0.049 4.223 ( 0.593 0.000 0.000) 0.593 4.251 ( -0.752 0.000 0.000) 0.752 4.398 ( 1.631 0.000 0.000) 1.631 4.470 ( -1.918 0.000 0.000) 1.918 4.574 ( 0.207 0.000 0.000) 0.207 4.580 ( -0.075 0.000 0.000) 0.075 4.804 ( 0.787 0.000 0.000) 0.787 4.832 ( -0.669 0.000 0.000) 0.669 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -8.966 0.000 0.000) 8.966 0.607 ( 8.966 0.000 0.000) 8.966 0.632 ( -8.053 0.000 0.000) 8.053 0.632 ( 8.053 0.000 0.000) 8.053 0.774 ( -2.127 0.000 0.000) 2.127 0.774 ( 2.127 0.000 0.000) 2.127 0.841 ( -1.111 0.000 0.000) 1.111 0.841 ( 1.111 0.000 0.000) 1.111 0.850 ( -4.129 0.000 0.000) 4.129 0.850 ( 4.129 0.000 0.000) 4.129 0.917 ( -0.915 0.000 0.000) 0.915 0.917 ( 0.915 0.000 0.000) 0.915 0.939 ( -2.102 0.000 0.000) 2.102 0.939 ( 2.102 0.000 0.000) 2.102 1.062 ( -4.706 0.000 0.000) 4.706 1.062 ( 4.706 0.000 0.000) 4.706 1.075 ( -12.383 0.000 0.000) 12.383 1.075 ( 12.383 0.000 0.000) 12.383 1.129 ( -3.337 0.000 0.000) 3.337 1.129 ( 3.337 0.000 0.000) 3.337 1.205 ( -0.604 0.000 0.000) 0.604 1.205 ( 0.604 0.000 0.000) 0.604 1.223 ( -3.419 0.000 0.000) 3.419 1.223 ( 3.419 0.000 0.000) 3.419 1.227 ( -0.617 0.000 0.000) 0.617 1.227 ( 0.617 0.000 0.000) 0.617 1.354 ( -4.478 0.000 0.000) 4.478 1.354 ( 4.478 0.000 0.000) 4.478 1.465 ( -0.792 0.000 0.000) 0.792 1.465 ( 0.792 0.000 0.000) 0.792 1.495 ( -0.581 0.000 0.000) 0.581 1.495 ( 0.581 0.000 0.000) 0.581 1.538 ( -3.185 0.000 0.000) 3.185 1.538 ( 3.185 0.000 0.000) 3.185 1.713 ( -1.814 0.000 0.000) 1.814 1.713 ( 1.814 0.000 0.000) 1.814 1.759 ( -0.391 0.000 0.000) 0.391 1.759 ( 0.391 0.000 0.000) 0.391 1.800 ( -0.744 0.000 0.000) 0.744 1.800 ( 0.744 0.000 0.000) 0.744 1.876 ( -2.397 0.000 0.000) 2.397 1.876 ( 2.397 0.000 0.000) 2.397 1.916 ( -3.178 0.000 0.000) 3.178 1.916 ( 3.178 0.000 0.000) 3.178 1.917 ( -1.194 0.000 0.000) 1.194 1.917 ( 1.194 0.000 0.000) 1.194 2.054 ( -2.235 0.000 0.000) 2.235 2.054 ( 2.235 0.000 0.000) 2.235 2.209 ( -3.055 0.000 0.000) 3.055 2.209 ( 3.055 0.000 0.000) 3.055 2.387 ( -0.984 0.000 0.000) 0.984 2.387 ( 0.984 0.000 0.000) 0.984 2.446 ( -0.896 0.000 0.000) 0.896 2.446 ( 0.896 0.000 0.000) 0.896 2.532 ( -0.360 0.000 0.000) 0.360 2.532 ( 0.360 0.000 0.000) 0.360 2.587 ( -3.225 0.000 0.000) 3.225 2.587 ( 3.225 0.000 0.000) 3.225 3.397 ( -0.705 0.000 0.000) 0.705 3.397 ( 0.705 0.000 0.000) 0.705 3.505 ( -1.294 0.000 0.000) 1.294 3.505 ( 1.294 0.000 0.000) 1.294 3.543 ( -0.076 0.000 0.000) 0.076 3.543 ( 0.076 0.000 0.000) 0.076 4.236 ( -0.799 0.000 0.000) 0.799 4.236 ( 0.799 0.000 0.000) 0.799 4.433 ( -2.032 0.000 0.000) 2.032 4.433 ( 2.032 0.000 0.000) 2.032 4.578 ( -0.161 0.000 0.000) 0.161 4.578 ( 0.161 0.000 0.000) 0.161 4.819 ( -0.807 0.000 0.000) 0.807 4.819 ( 0.807 0.000 0.000) 0.807 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.000 11.092 0.000) 11.092 0.258 ( 0.000 11.513 0.000) 11.513 0.368 ( 0.000 16.400 0.000) 16.400 0.706 ( 0.000 -0.305 0.000) 0.305 0.734 ( 0.000 0.098 0.000) 0.098 0.803 ( 0.000 -4.508 0.000) 4.508 0.845 ( 0.000 -1.362 0.000) 1.362 0.846 ( 0.000 0.285 0.000) 0.285 0.849 ( 0.000 -5.187 0.000) 5.187 0.863 ( 0.000 -1.018 0.000) 1.018 0.910 ( 0.000 -1.500 0.000) 1.500 0.934 ( 0.000 0.181 0.000) 0.181 0.964 ( 0.000 -0.312 0.000) 0.312 0.975 ( 0.000 3.588 0.000) 3.588 0.976 ( 0.000 0.507 0.000) 0.507 1.026 ( 0.000 4.181 0.000) 4.181 1.101 ( 0.000 5.442 0.000) 5.442 1.138 ( 0.000 -4.423 0.000) 4.423 1.144 ( 0.000 1.375 0.000) 1.375 1.171 ( 0.000 -0.307 0.000) 0.307 1.213 ( 0.000 -0.666 0.000) 0.666 1.233 ( 0.000 2.069 0.000) 2.069 1.280 ( 0.000 0.550 0.000) 0.550 1.297 ( 0.000 -1.584 0.000) 1.584 1.340 ( 0.000 -4.283 0.000) 4.283 1.346 ( 0.000 -2.612 0.000) 2.612 1.398 ( 0.000 0.439 0.000) 0.439 1.404 ( 0.000 0.334 0.000) 0.334 1.412 ( 0.000 3.106 0.000) 3.106 1.454 ( 0.000 0.360 0.000) 0.360 1.527 ( 0.000 -1.209 0.000) 1.209 1.556 ( 0.000 -2.910 0.000) 2.910 1.620 ( 0.000 -1.460 0.000) 1.460 1.621 ( 0.000 1.241 0.000) 1.241 1.643 ( 0.000 -3.332 0.000) 3.332 1.671 ( 0.000 2.333 0.000) 2.333 1.703 ( 0.000 1.738 0.000) 1.738 1.749 ( 0.000 -0.450 0.000) 0.450 1.763 ( 0.000 0.324 0.000) 0.324 1.793 ( 0.000 1.126 0.000) 1.126 1.801 ( 0.000 -0.467 0.000) 0.467 1.850 ( 0.000 -1.259 0.000) 1.259 1.862 ( 0.000 2.119 0.000) 2.119 1.912 ( 0.000 -0.192 0.000) 0.192 1.918 ( 0.000 -0.622 0.000) 0.622 2.083 ( 0.000 -2.767 0.000) 2.767 2.094 ( 0.000 1.528 0.000) 1.528 2.237 ( 0.000 0.525 0.000) 0.525 2.244 ( 0.000 -1.943 0.000) 1.943 2.292 ( 0.000 0.735 0.000) 0.735 2.294 ( 0.000 -0.455 0.000) 0.455 2.320 ( 0.000 0.732 0.000) 0.732 2.329 ( 0.000 3.030 0.000) 3.030 2.341 ( 0.000 -0.927 0.000) 0.927 2.381 ( 0.000 -0.423 0.000) 0.423 2.521 ( 0.000 -1.767 0.000) 1.767 2.610 ( 0.000 1.228 0.000) 1.228 2.717 ( 0.000 -1.234 0.000) 1.234 3.333 ( 0.000 0.555 0.000) 0.555 3.412 ( 0.000 -1.099 0.000) 1.099 3.476 ( 0.000 1.142 0.000) 1.142 3.540 ( 0.000 0.044 0.000) 0.044 3.544 ( 0.000 -0.051 0.000) 0.051 3.554 ( 0.000 -0.591 0.000) 0.591 4.218 ( 0.000 0.558 0.000) 0.558 4.261 ( 0.000 -0.382 0.000) 0.382 4.373 ( 0.000 0.081 0.000) 0.081 4.392 ( 0.000 -0.359 0.000) 0.359 4.570 ( 0.000 0.094 0.000) 0.094 4.580 ( 0.000 -0.104 0.000) 0.104 4.792 ( 0.000 0.541 0.000) 0.541 4.840 ( 0.000 -0.513 0.000) 0.513 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 6.339 6.791 0.000) 9.290 0.344 ( 7.914 7.920 0.000) 11.196 0.546 ( 13.885 10.787 0.000) 17.582 0.709 ( 0.483 -0.481 0.000) 0.682 0.743 ( 0.845 -0.422 0.000) 0.944 0.803 ( -0.140 -3.362 0.000) 3.365 0.828 ( -1.567 -4.544 0.000) 4.806 0.838 ( -1.431 0.283 0.000) 1.459 0.842 ( -0.399 -1.053 0.000) 1.126 0.867 ( 0.079 -0.685 0.000) 0.689 0.900 ( -0.430 -0.033 0.000) 0.431 0.930 ( -0.591 0.473 0.000) 0.757 0.951 ( -2.454 -0.934 0.000) 2.626 0.953 ( -0.701 -0.049 0.000) 0.702 0.980 ( 0.545 3.113 0.000) 3.161 1.020 ( 0.073 2.614 0.000) 2.615 1.069 ( -2.276 3.104 0.000) 3.849 1.127 ( -1.080 -0.204 0.000) 1.099 1.156 ( 0.557 0.900 0.000) 1.059 1.165 ( -0.417 0.183 0.000) 0.455 1.217 ( 1.080 0.846 0.000) 1.371 1.241 ( 0.891 0.692 0.000) 1.128 1.250 ( -2.371 0.283 0.000) 2.388 1.284 ( -1.452 -1.183 0.000) 1.873 1.308 ( -3.121 -1.710 0.000) 3.559 1.339 ( -1.021 1.029 0.000) 1.449 1.366 ( -0.140 -3.079 0.000) 3.082 1.436 ( 2.165 0.345 0.000) 2.192 1.442 ( 2.429 2.067 0.000) 3.190 1.473 ( -1.828 0.011 0.000) 1.828 1.509 ( -1.426 -1.454 0.000) 2.036 1.574 ( -2.014 -0.251 0.000) 2.030 1.594 ( -0.220 -1.357 0.000) 1.375 1.610 ( -1.135 -1.402 0.000) 1.803 1.644 ( -1.031 -0.505 0.000) 1.148 1.681 ( 0.719 1.237 0.000) 1.431 1.717 ( 2.705 -0.636 0.000) 2.779 1.751 ( 0.124 -0.225 0.000) 0.257 1.767 ( 0.380 -0.013 0.000) 0.381 1.796 ( 0.695 1.173 0.000) 1.364 1.799 ( 0.502 -0.566 0.000) 0.757 1.840 ( -1.326 1.621 0.000) 2.094 1.860 ( 0.932 -0.675 0.000) 1.151 1.911 ( -0.162 -0.076 0.000) 0.179 1.940 ( 2.173 -1.015 0.000) 2.399 2.024 ( -4.913 0.846 0.000) 4.985 2.082 ( -1.530 1.185 0.000) 1.935 2.143 ( -0.972 2.734 0.000) 2.902 2.158 ( -5.748 -0.417 0.000) 5.763 2.293 ( -0.377 -0.671 0.000) 0.770 2.323 ( 1.044 0.636 0.000) 1.223 2.366 ( 2.294 1.336 0.000) 2.655 2.381 ( 2.967 -0.621 0.000) 3.032 2.396 ( 1.908 -0.306 0.000) 1.932 2.442 ( 4.868 -3.709 0.000) 6.120 2.514 ( -0.409 -1.533 0.000) 1.586 2.591 ( -1.347 1.606 0.000) 2.097 2.701 ( -1.988 -1.214 0.000) 2.330 3.357 ( 1.670 -0.043 0.000) 1.670 3.408 ( -0.300 -0.807 0.000) 0.861 3.480 ( 0.357 0.929 0.000) 0.996 3.540 ( 0.052 0.044 0.000) 0.068 3.544 ( -0.005 -0.038 0.000) 0.039 3.545 ( -0.852 -0.542 0.000) 1.010 4.219 ( 0.290 0.521 0.000) 0.596 4.260 ( -0.220 -0.216 0.000) 0.308 4.375 ( 0.568 0.058 0.000) 0.571 4.431 ( 1.796 -2.998 0.000) 3.494 4.572 ( 0.132 0.079 0.000) 0.154 4.580 ( -0.002 -0.091 0.000) 0.091 4.796 ( 0.414 0.441 0.000) 0.605 4.837 ( -0.319 -0.456 0.000) 0.557 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 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| 0.436 ( 9.646 1.772 0.000) 9.807 0.505 ( 8.769 4.122 0.000) 9.689 0.717 ( -0.469 -0.483 0.000) 0.673 0.747 ( -1.715 1.790 0.000) 2.479 0.761 ( 0.994 -0.659 0.000) 1.193 0.770 ( 0.379 -2.587 0.000) 2.614 0.791 ( -1.008 -0.871 0.000) 1.333 0.824 ( -1.297 -0.669 0.000) 1.459 0.854 ( -1.456 -0.579 0.000) 1.567 0.869 ( 6.457 0.721 0.000) 6.497 0.894 ( 0.736 0.216 0.000) 0.767 0.917 ( -0.326 0.833 0.000) 0.894 0.930 ( 1.654 2.699 0.000) 3.165 0.941 ( -0.780 0.174 0.000) 0.799 1.007 ( 2.629 2.049 0.000) 3.333 1.018 ( -2.530 3.008 0.000) 3.931 1.050 ( 3.101 -0.095 0.000) 3.102 1.132 ( -2.402 -0.218 0.000) 2.411 1.133 ( 0.812 -1.964 0.000) 2.125 1.169 ( -0.474 0.878 0.000) 0.998 1.179 ( -3.622 -1.355 0.000) 3.867 1.243 ( -2.498 -0.554 0.000) 2.559 1.244 ( 0.804 2.384 0.000) 2.516 1.255 ( -2.187 -0.764 0.000) 2.316 1.285 ( 2.881 1.355 0.000) 3.183 1.304 ( -2.017 2.959 0.000) 3.581 1.344 ( -5.259 -2.025 0.000) 5.635 1.404 ( -2.337 0.561 0.000) 2.404 1.455 ( -0.755 -0.779 0.000) 1.084 1.486 ( -1.824 -0.700 0.000) 1.954 1.490 ( 2.622 1.079 0.000) 2.836 1.540 ( -0.617 2.009 0.000) 2.102 1.556 ( -1.461 3.338 0.000) 3.644 1.580 ( -2.064 -1.004 0.000) 2.295 1.647 ( 1.167 -2.295 0.000) 2.575 1.703 ( -0.151 -2.520 0.000) 2.525 1.754 ( 0.256 0.049 0.000) 0.261 1.765 ( 2.400 -0.523 0.000) 2.456 1.768 ( -0.278 0.001 0.000) 0.278 1.806 ( 0.103 0.409 0.000) 0.422 1.830 ( 2.725 0.940 0.000) 2.883 1.851 ( 2.305 -1.314 0.000) 2.653 1.882 ( 1.386 -0.038 0.000) 1.387 1.904 ( -0.536 0.249 0.000) 0.591 1.953 ( -3.041 0.233 0.000) 3.050 1.989 ( 2.847 -1.311 0.000) 3.134 2.016 ( -5.021 1.138 0.000) 5.149 2.085 ( -2.295 -0.433 0.000) 2.335 2.154 ( 1.653 0.266 0.000) 1.674 2.256 ( -2.898 -0.859 0.000) 3.023 2.360 ( 2.214 0.570 0.000) 2.286 2.399 ( 0.732 1.020 0.000) 1.256 2.415 ( 1.594 -0.375 0.000) 1.638 2.435 ( 1.287 -0.745 0.000) 1.488 2.495 ( 1.622 -2.207 0.000) 2.739 2.516 ( 0.374 -1.470 0.000) 1.516 2.575 ( -0.008 1.589 0.000) 1.589 2.651 ( -3.011 -0.280 0.000) 3.024 3.383 ( 1.089 0.180 0.000) 1.104 3.403 ( -0.231 -0.365 0.000) 0.432 3.489 ( 0.631 0.430 0.000) 0.764 3.525 ( -1.222 -0.395 0.000) 1.284 3.542 ( 0.075 0.040 0.000) 0.085 3.544 ( -0.027 -0.008 0.000) 0.028 4.228 ( 0.582 0.476 0.000) 0.752 4.252 ( -0.589 0.089 0.000) 0.596 4.392 ( 1.220 -0.425 0.000) 1.291 4.438 ( -0.663 -2.229 0.000) 2.326 4.575 ( 0.179 0.041 0.000) 0.183 4.579 ( -0.049 -0.057 0.000) 0.076 4.806 ( 0.624 0.203 0.000) 0.656 4.829 ( -0.548 -0.297 0.000) 0.624 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -8.858 0.078 0.000) 8.859 0.610 ( 8.858 0.078 0.000) 8.859 0.650 ( -6.431 1.618 0.000) 6.631 0.650 ( 6.431 1.618 0.000) 6.631 0.778 ( -1.025 -0.117 0.000) 1.032 0.778 ( 1.025 -0.117 0.000) 1.032 0.823 ( -1.457 -1.046 0.000) 1.794 0.823 ( 1.457 -1.046 0.000) 1.794 0.823 ( -3.490 -1.879 0.000) 3.964 0.823 ( 3.490 -1.879 0.000) 3.964 0.924 ( -0.867 0.481 0.000) 0.992 0.924 ( 0.867 0.481 0.000) 0.992 0.972 ( -2.265 2.822 0.000) 3.618 0.972 ( 2.265 2.822 0.000) 3.618 1.069 ( -3.543 0.262 0.000) 3.553 1.069 ( 3.543 0.262 0.000) 3.553 1.085 ( -7.913 0.723 0.000) 7.945 1.085 ( 7.913 0.723 0.000) 7.945 1.124 ( -3.744 -0.113 0.000) 3.745 1.124 ( 3.744 -0.113 0.000) 3.745 1.182 ( -5.862 -0.796 0.000) 5.916 1.182 ( 5.862 -0.796 0.000) 5.916 1.228 ( -0.670 0.006 0.000) 0.670 1.228 ( 0.670 0.006 0.000) 0.670 1.271 ( -1.322 2.904 0.000) 3.191 1.271 ( 1.322 2.904 0.000) 3.191 1.365 ( -3.555 0.894 0.000) 3.666 1.365 ( 3.555 0.894 0.000) 3.666 1.449 ( -0.940 -0.945 0.000) 1.333 1.449 ( 0.940 -0.945 0.000) 1.333 1.537 ( -2.470 -0.090 0.000) 2.472 1.537 ( 2.470 -0.090 0.000) 2.472 1.543 ( -0.459 3.307 0.000) 3.338 1.543 ( 0.459 3.307 0.000) 3.338 1.678 ( -1.944 -2.784 0.000) 3.395 1.678 ( 1.944 -2.784 0.000) 3.395 1.761 ( -0.445 0.134 0.000) 0.465 1.761 ( 0.445 0.134 0.000) 0.465 1.800 ( -1.137 -0.147 0.000) 1.146 1.800 ( 1.137 -0.147 0.000) 1.146 1.879 ( -1.893 0.155 0.000) 1.899 1.879 ( 1.893 0.155 0.000) 1.899 1.900 ( -2.804 -1.437 0.000) 3.151 1.900 ( 2.804 -1.437 0.000) 3.151 1.929 ( -3.622 1.223 0.000) 3.823 1.929 ( 3.622 1.223 0.000) 3.823 2.043 ( -2.561 -1.068 0.000) 2.775 2.043 ( 2.561 -1.068 0.000) 2.775 2.199 ( -2.991 -0.641 0.000) 3.059 2.199 ( 2.991 -0.641 0.000) 3.059 2.393 ( -1.192 0.588 0.000) 1.329 2.393 ( 1.192 0.588 0.000) 1.329 2.439 ( -0.733 -0.567 0.000) 0.927 2.439 ( 0.733 -0.567 0.000) 0.927 2.514 ( -0.572 -1.471 0.000) 1.578 2.514 ( 0.572 -1.471 0.000) 1.578 2.600 ( -2.373 0.901 0.000) 2.538 2.600 ( 2.373 0.901 0.000) 2.538 3.397 ( -0.484 0.052 0.000) 0.487 3.397 ( 0.484 0.052 0.000) 0.487 3.504 ( -1.030 -0.072 0.000) 1.032 3.504 ( 1.030 -0.072 0.000) 1.032 3.543 ( -0.060 0.023 0.000) 0.064 3.543 ( 0.060 0.023 0.000) 0.064 4.240 ( -0.689 0.352 0.000) 0.774 4.240 ( 0.689 0.352 0.000) 0.774 4.418 ( -1.389 -1.179 0.000) 1.822 4.418 ( 1.389 -1.179 0.000) 1.822 4.578 ( -0.131 -0.010 0.000) 0.131 4.578 ( 0.131 -0.010 0.000) 0.131 4.818 ( -0.651 -0.064 0.000) 0.655 4.818 ( 0.651 -0.064 0.000) 0.655 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 9.953 0.000) 9.953 0.487 ( 0.000 9.615 0.000) 9.615 0.638 ( 0.000 0.208 0.000) 0.208 0.664 ( 0.000 -6.280 0.000) 6.280 0.718 ( 0.000 -0.450 0.000) 0.450 0.728 ( 0.000 -0.623 0.000) 0.623 0.750 ( 0.000 4.238 0.000) 4.238 0.834 ( 0.000 0.276 0.000) 0.276 0.847 ( 0.000 -0.707 0.000) 0.707 0.866 ( 0.000 -2.656 0.000) 2.656 0.873 ( 0.000 2.597 0.000) 2.597 0.939 ( 0.000 0.451 0.000) 0.451 0.952 ( 0.000 -0.684 0.000) 0.684 1.013 ( 0.000 -7.853 0.000) 7.853 1.021 ( 0.000 3.516 0.000) 3.516 1.054 ( 0.000 3.236 0.000) 3.236 1.089 ( 0.000 0.698 0.000) 0.698 1.126 ( 0.000 -6.154 0.000) 6.154 1.174 ( 0.000 1.024 0.000) 1.024 1.178 ( 0.000 1.407 0.000) 1.407 1.221 ( 0.000 4.782 0.000) 4.782 1.260 ( 0.000 -1.404 0.000) 1.404 1.268 ( 0.000 0.969 0.000) 0.969 1.269 ( 0.000 -0.163 0.000) 0.163 1.279 ( 0.000 -2.966 0.000) 2.966 1.293 ( 0.000 -1.476 0.000) 1.476 1.412 ( 0.000 1.087 0.000) 1.087 1.420 ( 0.000 0.843 0.000) 0.843 1.472 ( 0.000 0.472 0.000) 0.472 1.491 ( 0.000 3.987 0.000) 3.987 1.499 ( 0.000 -2.652 0.000) 2.652 1.507 ( 0.000 0.463 0.000) 0.463 1.559 ( 0.000 -3.712 0.000) 3.712 1.571 ( 0.000 -3.130 0.000) 3.130 1.660 ( 0.000 2.194 0.000) 2.194 1.704 ( 0.000 -1.436 0.000) 1.436 1.731 ( 0.000 2.820 0.000) 2.820 1.747 ( 0.000 0.331 0.000) 0.331 1.760 ( 0.000 -0.650 0.000) 0.650 1.780 ( 0.000 -1.587 0.000) 1.587 1.816 ( 0.000 0.857 0.000) 0.857 1.829 ( 0.000 -0.573 0.000) 0.573 1.905 ( 0.000 -0.271 0.000) 0.271 1.906 ( 0.000 -0.375 0.000) 0.375 1.928 ( 0.000 3.708 0.000) 3.708 2.011 ( 0.000 -3.776 0.000) 3.776 2.137 ( 0.000 2.366 0.000) 2.366 2.192 ( 0.000 -2.624 0.000) 2.624 2.256 ( 0.000 1.107 0.000) 1.107 2.279 ( 0.000 -0.927 0.000) 0.927 2.307 ( 0.000 0.615 0.000) 0.615 2.321 ( 0.000 -0.818 0.000) 0.818 2.341 ( 0.000 1.149 0.000) 1.149 2.365 ( 0.000 -1.004 0.000) 1.004 2.402 ( 0.000 3.443 0.000) 3.443 2.471 ( 0.000 -2.850 0.000) 2.850 2.643 ( 0.000 1.750 0.000) 1.750 2.683 ( 0.000 -1.816 0.000) 1.816 3.352 ( 0.000 1.181 0.000) 1.181 3.382 ( 0.000 -1.518 0.000) 1.518 3.506 ( 0.000 1.481 0.000) 1.481 3.535 ( 0.000 -1.158 0.000) 1.158 3.541 ( 0.000 0.067 0.000) 0.067 3.543 ( 0.000 -0.072 0.000) 0.072 4.233 ( 0.000 0.792 0.000) 0.792 4.249 ( 0.000 -0.672 0.000) 0.672 4.376 ( 0.000 0.211 0.000) 0.211 4.383 ( 0.000 -0.389 0.000) 0.389 4.573 ( 0.000 0.157 0.000) 0.157 4.577 ( 0.000 -0.163 0.000) 0.163 4.807 ( 0.000 0.834 0.000) 0.834 4.825 ( 0.000 -0.818 0.000) 0.818 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.491 9.383 0.000) 9.396 0.524 ( 3.680 8.034 0.000) 8.837 0.651 ( 0.138 -6.757 0.000) 6.758 0.671 ( 0.948 -5.017 0.000) 5.105 0.722 ( 0.423 0.190 0.000) 0.464 0.745 ( 1.332 -1.649 0.000) 2.120 0.785 ( 2.549 4.264 0.000) 4.968 0.836 ( 0.084 0.423 0.000) 0.431 0.841 ( -1.347 -1.326 0.000) 1.890 0.851 ( 0.200 -0.789 0.000) 0.814 0.913 ( 3.968 5.205 0.000) 6.545 0.936 ( -0.249 0.293 0.000) 0.384 0.945 ( -0.526 -0.498 0.000) 0.724 0.984 ( -0.041 2.115 0.000) 2.115 1.049 ( -0.603 2.632 0.000) 2.700 1.071 ( -1.406 1.083 0.000) 1.775 1.077 ( 1.246 -2.105 0.000) 2.447 1.139 ( 1.045 -5.355 0.000) 5.456 1.161 ( -0.948 0.979 0.000) 1.363 1.170 ( -2.194 1.219 0.000) 2.510 1.186 ( 0.133 0.272 0.000) 0.303 1.219 ( -3.345 -1.748 0.000) 3.774 1.254 ( -0.741 -1.258 0.000) 1.460 1.264 ( -1.490 -1.688 0.000) 2.251 1.294 ( 0.780 2.171 0.000) 2.307 1.311 ( 1.842 0.158 0.000) 1.849 1.392 ( -1.400 2.585 0.000) 2.940 1.453 ( 2.080 0.474 0.000) 2.133 1.462 ( -1.720 -2.073 0.000) 2.694 1.482 ( -1.942 -0.132 0.000) 1.946 1.501 ( 0.917 3.137 0.000) 3.268 1.533 ( 2.614 -1.933 0.000) 3.251 1.548 ( -0.812 -1.971 0.000) 2.131 1.566 ( -0.535 -2.644 0.000) 2.698 1.662 ( -0.386 1.494 0.000) 1.543 1.690 ( -0.973 -0.472 0.000) 1.082 1.736 ( 0.503 1.750 0.000) 1.821 1.751 ( 0.309 0.263 0.000) 0.406 1.761 ( 0.125 -0.576 0.000) 0.589 1.777 ( 0.041 -1.575 0.000) 1.576 1.824 ( 1.100 1.304 0.000) 1.706 1.847 ( 1.597 -0.705 0.000) 1.745 1.898 ( -2.444 3.551 0.000) 4.311 1.908 ( 0.305 0.024 0.000) 0.306 1.918 ( 1.257 -0.831 0.000) 1.507 1.979 ( -2.929 -3.555 0.000) 4.606 2.113 ( -2.502 1.485 0.000) 2.910 2.142 ( -4.242 -1.096 0.000) 4.381 2.215 ( -2.323 3.065 0.000) 3.846 2.267 ( -1.354 -1.734 0.000) 2.200 2.337 ( 2.142 0.888 0.000) 2.319 2.365 ( 3.303 -1.613 0.000) 3.676 2.374 ( 2.391 0.109 0.000) 2.394 2.384 ( 1.806 -0.654 0.000) 1.921 2.427 ( 2.081 1.943 0.000) 2.847 2.473 ( 0.338 -2.138 0.000) 2.165 2.629 ( -1.258 1.862 0.000) 2.247 2.668 ( -1.439 -1.747 0.000) 2.263 3.365 ( 1.206 0.719 0.000) 1.404 3.386 ( 0.384 -1.116 0.000) 1.181 3.504 ( -0.170 1.241 0.000) 1.253 3.529 ( -0.626 -0.987 0.000) 1.168 3.542 ( 0.047 0.062 0.000) 0.078 3.543 ( 0.026 -0.059 0.000) 0.065 4.235 ( 0.227 0.808 0.000) 0.840 4.251 ( 0.108 -0.624 0.000) 0.634 4.379 ( 0.287 0.294 0.000) 0.411 4.392 ( 0.624 -1.021 0.000) 1.196 4.574 ( 0.088 0.134 0.000) 0.161 4.577 ( 0.037 -0.142 0.000) 0.147 4.809 ( 0.144 0.701 0.000) 0.716 4.824 ( -0.131 -0.711 0.000) 0.723 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 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| 0.514 ( 4.659 5.287 0.000) 7.047 0.609 ( 5.141 4.988 0.000) 7.163 0.649 ( -0.415 -6.752 0.000) 6.764 0.702 ( 2.135 -3.047 0.000) 3.721 0.730 ( 0.181 0.521 0.000) 0.552 0.762 ( 0.300 -1.887 0.000) 1.911 0.785 ( -1.236 1.673 0.000) 2.080 0.826 ( -1.052 -2.141 0.000) 2.386 0.828 ( -1.007 0.658 0.000) 1.203 0.841 ( -1.295 -0.536 0.000) 1.401 0.932 ( -0.060 0.487 0.000) 0.490 0.941 ( -0.145 -0.258 0.000) 0.296 1.004 ( 2.013 3.780 0.000) 4.282 1.028 ( 6.984 6.914 0.000) 9.828 1.040 ( 0.302 1.264 0.000) 1.300 1.060 ( 0.435 -0.025 0.000) 0.435 1.075 ( -1.077 0.390 0.000) 1.145 1.096 ( -1.659 0.231 0.000) 1.675 1.139 ( -1.469 1.336 0.000) 1.986 1.147 ( -2.808 -1.330 0.000) 3.106 1.173 ( -1.723 -0.956 0.000) 1.970 1.222 ( 1.608 -6.120 0.000) 6.328 1.233 ( -1.042 -0.172 0.000) 1.056 1.238 ( -1.079 -0.512 0.000) 1.194 1.305 ( 0.461 2.452 0.000) 2.495 1.332 ( -0.132 0.227 0.000) 0.263 1.374 ( -0.266 2.876 0.000) 2.888 1.422 ( -2.789 -0.850 0.000) 2.916 1.439 ( -1.186 0.974 0.000) 1.534 1.467 ( -0.740 -0.840 0.000) 1.119 1.519 ( 0.920 1.537 0.000) 1.791 1.548 ( 1.447 -0.512 0.000) 1.535 1.552 ( -0.884 -1.467 0.000) 1.713 1.575 ( 1.219 -2.446 0.000) 2.733 1.641 ( -1.201 2.259 0.000) 2.558 1.669 ( -1.455 -0.484 0.000) 1.534 1.757 ( 0.350 0.230 0.000) 0.418 1.759 ( 1.762 0.170 0.000) 1.770 1.764 ( 0.077 -0.362 0.000) 0.370 1.785 ( 0.643 -1.839 0.000) 1.948 1.855 ( 1.953 1.250 0.000) 2.319 1.863 ( -0.920 2.193 0.000) 2.378 1.877 ( 1.254 -0.608 0.000) 1.394 1.919 ( 1.166 1.239 0.000) 1.702 1.921 ( -3.031 -2.665 0.000) 4.036 1.954 ( 2.621 -1.830 0.000) 3.196 2.045 ( -4.462 1.368 0.000) 4.667 2.071 ( -3.304 -0.953 0.000) 3.439 2.185 ( -0.869 2.183 0.000) 2.349 2.229 ( -2.490 -1.686 0.000) 3.007 2.380 ( 2.203 1.337 0.000) 2.577 2.410 ( 1.501 -0.008 0.000) 1.501 2.410 ( 1.290 -0.719 0.000) 1.477 2.418 ( 1.337 -0.705 0.000) 1.512 2.459 ( 1.343 -0.173 0.000) 1.355 2.482 ( 0.360 -1.598 0.000) 1.638 2.611 ( -0.432 1.552 0.000) 1.611 2.638 ( -1.594 -0.951 0.000) 1.856 3.387 ( 1.039 0.257 0.000) 1.071 3.394 ( 0.474 -0.384 0.000) 0.610 3.501 ( -0.154 0.642 0.000) 0.661 3.514 ( -0.841 -0.603 0.000) 1.035 3.543 ( 0.056 0.045 0.000) 0.072 3.543 ( 0.018 -0.026 0.000) 0.032 4.241 ( 0.394 0.637 0.000) 0.749 4.251 ( -0.089 -0.251 0.000) 0.266 4.386 ( 0.478 -0.005 0.000) 0.478 4.398 ( 0.058 -1.248 0.000) 1.250 4.576 ( 0.106 0.074 0.000) 0.129 4.578 ( 0.019 -0.084 0.000) 0.086 4.812 ( 0.224 0.370 0.000) 0.432 4.821 ( -0.220 -0.426 0.000) 0.479 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -4.408 -0.310 0.000) 4.419 0.606 ( 4.408 -0.310 0.000) 4.419 0.695 ( -3.436 2.272 0.000) 4.119 0.695 ( 3.436 2.272 0.000) 4.119 0.749 ( -1.683 -2.102 0.000) 2.693 0.749 ( 1.683 -2.102 0.000) 2.693 0.792 ( -1.994 -0.766 0.000) 2.136 0.792 ( 1.994 -0.766 0.000) 2.136 0.819 ( -0.544 0.223 0.000) 0.588 0.819 ( 0.544 0.223 0.000) 0.588 0.934 ( -0.341 0.369 0.000) 0.502 0.934 ( 0.341 0.369 0.000) 0.502 1.042 ( -1.875 3.031 0.000) 3.564 1.042 ( 1.875 3.031 0.000) 3.564 1.062 ( -1.221 -0.548 0.000) 1.338 1.062 ( 1.221 -0.548 0.000) 1.338 1.088 ( -1.418 -0.863 0.000) 1.660 1.088 ( 1.418 -0.863 0.000) 1.660 1.133 ( -1.723 0.575 0.000) 1.816 1.133 ( 1.723 0.575 0.000) 1.816 1.181 ( -5.403 0.454 0.000) 5.422 1.181 ( 5.403 0.454 0.000) 5.422 1.226 ( -0.185 -0.113 0.000) 0.216 1.226 ( 0.185 -0.113 0.000) 0.216 1.319 ( -1.119 1.174 0.000) 1.622 1.319 ( 1.119 1.174 0.000) 1.622 1.380 ( -1.469 0.006 0.000) 1.469 1.380 ( 1.469 0.006 0.000) 1.469 1.447 ( -1.297 1.158 0.000) 1.739 1.447 ( 1.297 1.158 0.000) 1.739 1.535 ( -0.885 -0.045 0.000) 0.886 1.535 ( 0.885 -0.045 0.000) 0.886 1.576 ( -0.972 -1.502 0.000) 1.789 1.576 ( 0.972 -1.502 0.000) 1.789 1.640 ( -1.203 0.705 0.000) 1.394 1.640 ( 1.203 0.705 0.000) 1.394 1.762 ( -0.222 0.019 0.000) 0.223 1.762 ( 0.222 0.019 0.000) 0.223 1.786 ( -0.828 -0.958 0.000) 1.267 1.786 ( 0.828 -0.958 0.000) 1.267 1.873 ( -1.898 -0.662 0.000) 2.010 1.873 ( 1.898 -0.662 0.000) 2.010 1.881 ( -0.686 0.073 0.000) 0.690 1.881 ( 0.686 0.073 0.000) 0.690 1.965 ( -3.656 1.986 0.000) 4.161 1.965 ( 3.656 1.986 0.000) 4.161 2.011 ( -3.157 -1.821 0.000) 3.645 2.011 ( 3.157 -1.821 0.000) 3.645 2.189 ( -1.410 -0.220 0.000) 1.427 2.189 ( 1.410 -0.220 0.000) 1.427 2.411 ( -0.981 0.928 0.000) 1.350 2.411 ( 0.981 0.928 0.000) 1.350 2.427 ( -0.285 -0.359 0.000) 0.459 2.427 ( 0.285 -0.359 0.000) 0.459 2.479 ( -0.696 -1.428 0.000) 1.588 2.479 ( 0.696 -1.428 0.000) 1.588 2.615 ( -0.821 0.404 0.000) 0.915 2.615 ( 0.821 0.404 0.000) 0.915 3.399 ( -0.130 0.061 0.000) 0.144 3.399 ( 0.130 0.061 0.000) 0.144 3.502 ( -0.392 -0.062 0.000) 0.396 3.502 ( 0.392 -0.062 0.000) 0.396 3.543 ( -0.022 0.014 0.000) 0.026 3.543 ( 0.022 0.014 0.000) 0.026 4.248 ( -0.294 0.254 0.000) 0.389 4.248 ( 0.294 0.254 0.000) 0.389 4.395 ( -0.402 -0.683 0.000) 0.793 4.395 ( 0.402 -0.683 0.000) 0.793 4.578 ( -0.050 -0.006 0.000) 0.050 4.578 ( 0.050 -0.006 0.000) 0.050 4.816 ( -0.248 -0.039 0.000) 0.251 4.816 ( 0.248 -0.039 0.000) 0.251 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 0.000 12.190) 12.190 0.279 ( 0.000 0.000 12.070) 12.070 0.390 ( 0.000 0.000 17.271) 17.271 0.702 ( 0.000 0.000 -1.009) 1.009 0.728 ( 0.000 0.000 -0.521) 0.521 0.831 ( 0.000 0.000 -1.413) 1.413 0.854 ( 0.000 0.000 -2.243) 2.243 0.855 ( 0.000 0.000 1.374) 1.374 0.900 ( 0.000 0.000 -0.394) 0.394 0.908 ( 0.000 0.000 -0.876) 0.876 0.925 ( 0.000 0.000 -0.851) 0.851 0.937 ( 0.000 0.000 2.538) 2.538 0.964 ( 0.000 0.000 -0.880) 0.880 0.970 ( 0.000 0.000 2.408) 2.408 0.988 ( 0.000 0.000 2.933) 2.933 0.997 ( 0.000 0.000 2.756) 2.756 1.046 ( 0.000 0.000 2.026) 2.026 1.138 ( 0.000 0.000 0.061) 0.061 1.150 ( 0.000 0.000 -2.169) 2.169 1.182 ( 0.000 0.000 3.369) 3.369 1.196 ( 0.000 0.000 -1.077) 1.077 1.227 ( 0.000 0.000 1.467) 1.467 1.237 ( 0.000 0.000 -1.654) 1.654 1.270 ( 0.000 0.000 -0.688) 0.688 1.329 ( 0.000 0.000 -3.782) 3.782 1.389 ( 0.000 0.000 -1.155) 1.155 1.392 ( 0.000 0.000 1.345) 1.345 1.403 ( 0.000 0.000 0.009) 0.009 1.418 ( 0.000 0.000 -0.874) 0.874 1.430 ( 0.000 0.000 0.354) 0.354 1.532 ( 0.000 0.000 -0.804) 0.804 1.559 ( 0.000 0.000 -3.848) 3.848 1.590 ( 0.000 0.000 0.208) 0.208 1.593 ( 0.000 0.000 -3.449) 3.449 1.615 ( 0.000 0.000 -5.594) 5.594 1.638 ( 0.000 0.000 2.562) 2.562 1.672 ( 0.000 0.000 0.345) 0.345 1.744 ( 0.000 0.000 -0.827) 0.827 1.759 ( 0.000 0.000 -0.882) 0.882 1.796 ( 0.000 0.000 0.750) 0.750 1.806 ( 0.000 0.000 -1.900) 1.900 1.813 ( 0.000 0.000 0.556) 0.556 1.891 ( 0.000 0.000 2.117) 2.117 1.931 ( 0.000 0.000 1.361) 1.361 1.946 ( 0.000 0.000 1.901) 1.901 2.059 ( 0.000 0.000 -1.602) 1.602 2.144 ( 0.000 0.000 2.359) 2.359 2.286 ( 0.000 0.000 0.289) 0.289 2.299 ( 0.000 0.000 -0.002) 0.002 2.314 ( 0.000 0.000 2.232) 2.232 2.316 ( 0.000 0.000 2.716) 2.716 2.318 ( 0.000 0.000 0.550) 0.550 2.338 ( 0.000 0.000 -0.297) 0.297 2.377 ( 0.000 0.000 -0.718) 0.718 2.520 ( 0.000 0.000 -1.993) 1.993 2.527 ( 0.000 0.000 -1.071) 1.071 2.533 ( 0.000 0.000 0.528) 0.528 2.587 ( 0.000 0.000 -0.732) 0.732 3.333 ( 0.000 0.000 0.552) 0.552 3.408 ( 0.000 0.000 -1.090) 1.090 3.472 ( 0.000 0.000 0.795) 0.795 3.544 ( 0.000 0.000 0.381) 0.381 3.549 ( 0.000 0.000 0.330) 0.330 3.550 ( 0.000 0.000 -0.896) 0.896 4.215 ( 0.000 0.000 0.371) 0.371 4.259 ( 0.000 0.000 -0.541) 0.541 4.368 ( 0.000 0.000 0.046) 0.046 4.372 ( 0.000 0.000 -0.050) 0.050 4.578 ( 0.000 0.000 0.743) 0.743 4.632 ( 0.000 0.000 -0.514) 0.514 4.790 ( 0.000 0.000 0.423) 0.423 4.838 ( 0.000 0.000 -0.677) 0.677 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 5.630 0.000 7.311) 9.228 0.348 ( 6.589 0.000 9.180) 11.300 0.584 ( 13.969 0.000 12.131) 18.501 0.711 ( 0.992 0.000 -0.833) 1.296 0.740 ( 1.120 0.000 -0.560) 1.252 0.822 ( -0.689 0.000 -1.164) 1.352 0.828 ( -2.545 0.000 -2.712) 3.719 0.854 ( -0.517 0.000 0.566) 0.766 0.890 ( -1.484 0.000 0.801) 1.686 0.897 ( -1.159 0.000 0.812) 1.415 0.926 ( -2.165 0.000 3.134) 3.809 0.941 ( 0.029 0.000 -1.801) 1.802 0.943 ( -1.271 0.000 -0.504) 1.368 0.948 ( -0.870 0.000 1.762) 1.965 0.966 ( 1.041 0.000 3.248) 3.411 1.006 ( 0.890 0.000 1.507) 1.750 1.069 ( -4.963 0.000 -1.171) 5.100 1.071 ( 0.559 0.000 0.096) 0.567 1.159 ( -1.154 0.000 -0.742) 1.372 1.167 ( 0.876 0.000 0.791) 1.180 1.215 ( -0.976 0.000 -0.294) 1.019 1.232 ( 1.568 0.000 2.616) 3.050 1.245 ( 1.229 0.000 -0.176) 1.242 1.284 ( 0.138 0.000 -1.977) 1.981 1.311 ( -1.839 0.000 -0.737) 1.981 1.346 ( -2.291 0.000 1.510) 2.743 1.381 ( 0.087 0.000 -1.059) 1.062 1.424 ( 0.596 0.000 -1.034) 1.193 1.442 ( 2.074 0.000 0.632) 2.168 1.481 ( 1.183 0.000 -1.640) 2.022 1.506 ( -1.390 0.000 -1.657) 2.162 1.523 ( -5.252 0.000 -1.769) 5.543 1.566 ( -2.403 0.000 -0.882) 2.560 1.590 ( 1.441 0.000 -2.797) 3.146 1.636 ( 1.217 0.000 0.537) 1.330 1.651 ( 2.411 0.000 -3.759) 4.466 1.682 ( 0.807 0.000 -0.186) 0.828 1.752 ( 0.674 0.000 -0.293) 0.735 1.764 ( -0.009 0.000 -1.131) 1.131 1.787 ( -1.112 0.000 -0.977) 1.480 1.822 ( 1.042 0.000 0.464) 1.141 1.825 ( 2.163 0.000 -0.349) 2.191 1.889 ( 0.037 0.000 1.697) 1.697 1.937 ( -0.842 0.000 1.618) 1.824 1.955 ( 1.808 0.000 0.938) 2.037 2.053 ( -0.843 0.000 -1.397) 1.631 2.087 ( -10.278 0.000 6.061) 11.932 2.153 ( 0.904 0.000 2.228) 2.405 2.176 ( -7.429 0.000 0.976) 7.493 2.297 ( -0.847 0.000 -0.310) 0.902 2.332 ( 0.892 0.000 1.581) 1.816 2.343 ( 1.890 0.000 -0.714) 2.020 2.389 ( 1.681 0.000 -0.342) 1.715 2.421 ( 4.068 0.000 2.370) 4.708 2.510 ( -0.417 0.000 -1.066) 1.145 2.536 ( 0.016 0.000 -0.432) 0.433 2.549 ( -0.074 0.000 -0.282) 0.292 2.647 ( 1.416 0.000 -4.077) 4.315 3.355 ( 1.547 0.000 -0.114) 1.551 3.406 ( -0.179 0.000 -0.874) 0.892 3.476 ( 0.418 0.000 0.622) 0.749 3.542 ( -0.787 0.000 -0.733) 1.075 3.544 ( -0.037 0.000 0.246) 0.248 3.548 ( -0.086 0.000 0.286) 0.299 4.218 ( 0.294 0.000 0.343) 0.452 4.256 ( -0.279 0.000 -0.456) 0.535 4.372 ( 0.470 0.000 -0.221) 0.520 4.410 ( 1.945 0.000 -2.949) 3.533 4.581 ( 0.329 0.000 0.876) 0.936 4.625 ( -0.657 0.000 0.715) 0.971 4.791 ( 0.211 0.000 0.209) 0.297 4.834 ( -0.391 0.000 -0.681) 0.786 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 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| 0.442 ( 10.451 0.000 0.522) 10.464 0.493 ( 8.483 0.000 5.532) 10.127 0.734 ( 1.267 0.000 -0.544) 1.379 0.746 ( -3.551 0.000 0.163) 3.554 0.774 ( -2.262 0.000 3.411) 4.093 0.778 ( -0.276 0.000 -2.859) 2.872 0.793 ( 1.618 0.000 0.458) 1.682 0.854 ( -1.998 0.000 1.092) 2.277 0.870 ( 0.364 0.000 1.663) 1.702 0.881 ( 3.366 0.000 0.716) 3.441 0.908 ( 2.226 0.000 2.715) 3.511 0.915 ( -3.118 0.000 -1.729) 3.565 0.923 ( -0.700 0.000 -0.327) 0.772 0.945 ( 1.693 0.000 2.812) 3.282 0.978 ( -3.565 0.000 -0.757) 3.644 1.013 ( 2.840 0.000 2.195) 3.589 1.032 ( 0.850 0.000 -1.451) 1.681 1.081 ( 1.816 0.000 -2.548) 3.129 1.123 ( -2.042 0.000 -0.326) 2.068 1.196 ( 1.327 0.000 0.575) 1.447 1.201 ( -0.705 0.000 -0.209) 0.735 1.247 ( -0.469 0.000 0.129) 0.486 1.260 ( 0.961 0.000 3.579) 3.705 1.263 ( -2.157 0.000 0.543) 2.224 1.281 ( -1.253 0.000 2.196) 2.529 1.320 ( 0.023 0.000 2.154) 2.154 1.371 ( -7.752 0.000 0.583) 7.774 1.386 ( -0.344 0.000 -1.488) 1.527 1.430 ( -1.111 0.000 -2.598) 2.825 1.456 ( -1.908 0.000 -2.432) 3.091 1.490 ( 1.070 0.000 0.484) 1.174 1.503 ( -0.166 0.000 0.791) 0.808 1.543 ( 0.293 0.000 1.778) 1.803 1.589 ( -0.703 0.000 -0.639) 0.950 1.667 ( 0.751 0.000 -0.770) 1.075 1.683 ( 0.703 0.000 -3.664) 3.731 1.715 ( 2.699 0.000 -3.119) 4.125 1.756 ( -0.308 0.000 -1.830) 1.856 1.765 ( 0.776 0.000 0.053) 0.777 1.776 ( -0.030 0.000 0.123) 0.126 1.848 ( 1.521 0.000 0.272) 1.545 1.867 ( 2.102 0.000 -1.152) 2.397 1.897 ( 0.831 0.000 1.180) 1.444 1.919 ( -1.082 0.000 1.098) 1.541 1.948 ( -2.633 0.000 1.336) 2.953 2.001 ( -4.982 0.000 -0.126) 4.983 2.013 ( 1.226 0.000 0.750) 1.438 2.078 ( -2.570 0.000 -1.005) 2.759 2.178 ( 1.803 0.000 1.648) 2.443 2.264 ( -2.386 0.000 -0.225) 2.396 2.354 ( 1.379 0.000 0.029) 1.379 2.377 ( 1.062 0.000 -0.566) 1.203 2.428 ( 2.220 0.000 0.655) 2.315 2.467 ( 0.894 0.000 1.907) 2.106 2.520 ( 1.703 0.000 -0.680) 1.833 2.533 ( -0.146 0.000 -0.814) 0.827 2.541 ( -0.687 0.000 -0.231) 0.724 2.627 ( -2.626 0.000 -2.103) 3.364 3.380 ( 1.151 0.000 0.007) 1.151 3.403 ( -0.208 0.000 -0.420) 0.469 3.486 ( 0.674 0.000 0.211) 0.706 3.523 ( -1.203 0.000 -0.626) 1.356 3.544 ( -0.003 0.000 0.230) 0.230 3.546 ( -0.111 0.000 0.194) 0.223 4.226 ( 0.521 0.000 0.269) 0.587 4.248 ( -0.574 0.000 -0.206) 0.610 4.385 ( 0.978 0.000 -0.948) 1.362 4.422 ( -0.385 0.000 -2.826) 2.852 4.589 ( 0.508 0.000 1.169) 1.274 4.612 ( -0.707 0.000 1.531) 1.686 4.799 ( 0.604 0.000 -0.266) 0.660 4.825 ( -0.647 0.000 -0.662) 0.926 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -7.258 0.000 -0.255) 7.263 0.621 ( 7.258 0.000 -0.255) 7.263 0.649 ( -6.482 0.000 2.706) 7.024 0.649 ( 6.482 0.000 2.706) 7.024 0.775 ( -1.401 0.000 0.070) 1.402 0.775 ( 1.401 0.000 0.070) 1.402 0.831 ( -1.807 0.000 -0.371) 1.845 0.831 ( 1.807 0.000 -0.371) 1.845 0.855 ( -0.589 0.000 -0.341) 0.681 0.855 ( 0.589 0.000 -0.341) 0.681 0.922 ( -0.109 0.000 0.478) 0.491 0.922 ( 0.109 0.000 0.478) 0.491 0.927 ( -2.130 0.000 -0.725) 2.250 0.927 ( 2.130 0.000 -0.725) 2.250 1.027 ( -1.447 0.000 -2.699) 3.063 1.027 ( 1.447 0.000 -2.699) 3.063 1.078 ( -3.995 0.000 0.918) 4.099 1.078 ( 3.995 0.000 0.918) 4.099 1.181 ( -8.550 0.000 2.208) 8.831 1.181 ( 8.550 0.000 2.208) 8.831 1.198 ( -0.651 0.000 0.373) 0.750 1.198 ( 0.651 0.000 0.373) 0.750 1.240 ( -0.702 0.000 3.350) 3.423 1.240 ( 0.702 0.000 3.350) 3.423 1.280 ( -1.242 0.000 2.485) 2.778 1.280 ( 1.242 0.000 2.485) 2.778 1.351 ( -2.721 0.000 -0.210) 2.729 1.351 ( 2.721 0.000 -0.210) 2.729 1.430 ( -0.873 0.000 -2.296) 2.456 1.430 ( 0.873 0.000 -2.296) 2.456 1.498 ( -0.216 0.000 0.689) 0.722 1.498 ( 0.216 0.000 0.689) 0.722 1.567 ( -1.600 0.000 1.211) 2.006 1.567 ( 1.600 0.000 1.211) 2.006 1.678 ( -0.704 0.000 -2.094) 2.209 1.678 ( 0.704 0.000 -2.094) 2.209 1.750 ( -0.878 0.000 -2.563) 2.709 1.750 ( 0.878 0.000 -2.563) 2.709 1.777 ( -0.196 0.000 -0.232) 0.304 1.777 ( 0.196 0.000 -0.232) 0.304 1.879 ( -1.625 0.000 -0.643) 1.747 1.879 ( 1.625 0.000 -0.643) 1.747 1.911 ( -0.759 0.000 0.123) 0.769 1.911 ( 0.759 0.000 0.123) 0.769 1.927 ( -2.022 0.000 0.646) 2.123 1.927 ( 2.022 0.000 0.646) 2.123 2.043 ( -1.704 0.000 -0.906) 1.930 2.043 ( 1.704 0.000 -0.906) 1.930 2.218 ( -2.435 0.000 0.750) 2.548 2.218 ( 2.435 0.000 0.750) 2.548 2.377 ( -0.877 0.000 -0.621) 1.075 2.377 ( 0.877 0.000 -0.621) 1.075 2.462 ( -1.246 0.000 1.218) 1.742 2.462 ( 1.246 0.000 1.218) 1.742 2.531 ( -0.263 0.000 -0.181) 0.319 2.531 ( 0.263 0.000 -0.181) 0.319 2.571 ( -3.117 0.000 -1.282) 3.371 2.571 ( 3.117 0.000 -1.282) 3.371 3.396 ( -0.567 0.000 -0.051) 0.569 3.396 ( 0.567 0.000 -0.051) 0.569 3.501 ( -1.016 0.000 -0.271) 1.052 3.501 ( 1.016 0.000 -0.271) 1.052 3.545 ( -0.062 0.000 0.157) 0.169 3.545 ( 0.062 0.000 0.157) 0.169 4.236 ( -0.646 0.000 0.083) 0.651 4.236 ( 0.646 0.000 0.083) 0.651 4.406 ( -1.125 0.000 -1.892) 2.202 4.406 ( 1.125 0.000 -1.892) 2.202 4.600 ( -0.607 0.000 1.464) 1.585 4.600 ( 0.607 0.000 1.464) 1.585 4.812 ( -0.719 0.000 -0.548) 0.904 4.812 ( 0.719 0.000 -0.548) 0.904 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 5.800 7.033) 9.116 0.362 ( 0.000 6.824 8.680) 11.042 0.551 ( 0.000 10.141 11.496) 15.330 0.701 ( 0.000 0.053 -0.885) 0.886 0.733 ( 0.000 0.286 -0.131) 0.315 0.785 ( 0.000 -4.153 -1.324) 4.359 0.829 ( 0.000 -2.106 -0.818) 2.260 0.855 ( 0.000 0.154 0.935) 0.947 0.859 ( 0.000 -1.259 -0.288) 1.292 0.883 ( 0.000 -3.165 1.409) 3.464 0.925 ( 0.000 -0.891 0.804) 1.200 0.929 ( 0.000 -0.488 0.471) 0.678 0.954 ( 0.000 -0.692 -0.542) 0.879 0.979 ( 0.000 0.507 0.736) 0.894 1.013 ( 0.000 2.497 2.675) 3.659 1.026 ( 0.000 2.376 -0.095) 2.378 1.106 ( 0.000 4.902 0.475) 4.925 1.144 ( 0.000 -2.399 -0.007) 2.399 1.144 ( 0.000 -1.303 -1.917) 2.318 1.179 ( 0.000 0.445 2.970) 3.003 1.211 ( 0.000 -1.013 -0.322) 1.062 1.212 ( 0.000 3.587 -0.505) 3.623 1.276 ( 0.000 1.349 -0.858) 1.599 1.309 ( 0.000 -1.067 -1.800) 2.092 1.309 ( 0.000 1.190 0.303) 1.228 1.354 ( 0.000 -3.054 0.477) 3.091 1.398 ( 0.000 0.173 0.304) 0.350 1.408 ( 0.000 0.043 -0.393) 0.395 1.420 ( 0.000 -0.025 -2.058) 2.058 1.433 ( 0.000 2.027 1.266) 2.390 1.520 ( 0.000 -1.036 -0.609) 1.202 1.521 ( 0.000 -2.215 -2.444) 3.298 1.576 ( 0.000 -2.360 -4.092) 4.723 1.596 ( 0.000 -0.946 -3.799) 3.915 1.628 ( 0.000 1.816 -0.045) 1.816 1.654 ( 0.000 1.975 1.008) 2.218 1.692 ( 0.000 0.747 -0.915) 1.181 1.760 ( 0.000 1.083 -0.446) 1.172 1.772 ( 0.000 0.956 0.438) 1.052 1.797 ( 0.000 -0.391 -0.411) 0.567 1.804 ( 0.000 0.557 0.603) 0.821 1.834 ( 0.000 1.626 -1.146) 1.989 1.878 ( 0.000 -1.030 2.456) 2.663 1.927 ( 0.000 -0.320 1.130) 1.175 1.946 ( 0.000 -0.018 1.842) 1.842 2.059 ( 0.000 -0.426 -1.566) 1.623 2.138 ( 0.000 -0.595 2.569) 2.637 2.277 ( 0.000 -2.062 2.000) 2.873 2.278 ( 0.000 -2.765 2.204) 3.536 2.293 ( 0.000 -0.895 0.003) 0.895 2.321 ( 0.000 0.191 0.555) 0.587 2.328 ( 0.000 -0.569 -0.944) 1.102 2.329 ( 0.000 0.990 0.593) 1.153 2.353 ( 0.000 -1.432 3.339) 3.633 2.379 ( 0.000 -0.147 -0.154) 0.213 2.503 ( 0.000 -1.489 -1.693) 2.255 2.600 ( 0.000 1.109 -0.773) 1.352 2.656 ( 0.000 1.641 -3.514) 3.879 3.338 ( 0.000 0.451 0.462) 0.646 3.401 ( 0.000 -0.788 -0.917) 1.209 3.481 ( 0.000 0.802 0.467) 0.928 3.538 ( 0.000 -0.641 -0.658) 0.919 3.546 ( 0.000 0.174 0.493) 0.523 3.556 ( 0.000 0.140 0.236) 0.275 4.220 ( 0.000 0.462 0.271) 0.536 4.255 ( 0.000 -0.294 -0.453) 0.540 4.373 ( 0.000 0.065 -0.057) 0.087 4.378 ( 0.000 0.357 -0.549) 0.655 4.579 ( 0.000 0.136 0.770) 0.782 4.609 ( 0.000 -1.190 1.056) 1.591 4.791 ( 0.000 0.296 0.134) 0.326 4.833 ( 0.000 -0.492 -0.662) 0.825 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 4.556 6.879 4.333) 9.319 0.382 ( 4.899 3.996 7.342) 9.689 0.673 ( 9.108 5.317 7.592) 12.995 0.706 ( 1.204 0.587 -0.138) 1.347 0.735 ( 0.311 -1.089 -0.769) 1.369 0.795 ( 0.716 -1.781 -0.024) 1.920 0.823 ( -0.610 -0.782 -1.459) 1.765 0.844 ( -0.765 -1.287 0.301) 1.527 0.856 ( -1.363 -2.548 1.650) 3.328 0.876 ( -0.075 -1.176 0.236) 1.202 0.912 ( -0.766 0.245 1.301) 1.529 0.928 ( -0.892 -0.233 0.075) 0.925 0.942 ( -0.978 -0.097 -0.561) 1.132 0.963 ( -1.906 -1.674 0.882) 2.686 1.002 ( -0.197 2.928 1.292) 3.206 1.032 ( 0.874 2.433 1.225) 2.861 1.072 ( -2.719 3.231 0.333) 4.236 1.098 ( -2.887 -0.327 -1.137) 3.120 1.149 ( -0.114 0.031 -1.088) 1.095 1.191 ( 0.627 0.026 1.965) 2.063 1.220 ( -0.246 0.326 0.019) 0.409 1.239 ( 1.452 0.600 -0.472) 1.640 1.261 ( -0.689 1.707 1.130) 2.160 1.279 ( -0.694 -0.302 -1.557) 1.731 1.309 ( -1.141 -1.048 1.662) 2.272 1.356 ( -0.372 0.662 0.650) 0.999 1.369 ( -0.627 -1.170 0.251) 1.351 1.426 ( 1.018 0.059 -1.836) 2.100 1.448 ( 0.538 0.952 0.378) 1.157 1.465 ( 1.357 -0.213 -0.489) 1.458 1.495 ( -2.024 -0.712 -1.094) 2.408 1.538 ( 0.849 -1.251 -3.668) 3.967 1.566 ( -1.184 -0.534 -1.825) 2.240 1.573 ( -0.072 -0.448 -2.183) 2.230 1.643 ( -0.139 0.546 0.165) 0.587 1.655 ( 0.579 0.848 -0.802) 1.303 1.688 ( 0.480 0.718 -1.134) 1.425 1.760 ( -0.416 0.368 -0.567) 0.794 1.763 ( -0.099 0.442 -0.510) 0.682 1.794 ( 0.378 0.334 -0.227) 0.553 1.821 ( -0.582 0.527 0.013) 0.785 1.829 ( 1.211 0.243 0.537) 1.347 1.880 ( 0.387 -0.632 1.774) 1.923 1.931 ( -0.561 -0.343 1.161) 1.334 1.951 ( 1.363 -0.447 1.171) 1.852 2.047 ( -1.846 -1.030 -0.356) 2.143 2.100 ( -5.773 0.089 2.768) 6.403 2.154 ( -2.361 0.771 0.962) 2.664 2.175 ( -5.823 0.199 1.128) 5.934 2.287 ( -1.411 -0.985 -0.697) 1.856 2.333 ( 1.135 0.140 0.758) 1.372 2.364 ( 1.749 1.597 -0.070) 2.370 2.385 ( 2.195 -0.320 0.160) 2.224 2.407 ( 3.920 -1.233 1.232) 4.291 2.455 ( 4.149 -3.399 1.034) 5.462 2.499 ( -0.196 -1.234 -1.385) 1.865 2.582 ( -1.297 1.439 -0.637) 2.040 2.659 ( -0.568 0.093 -2.991) 3.045 3.356 ( 1.484 0.160 0.037) 1.493 3.400 ( -0.072 -0.626 -0.705) 0.946 3.483 ( 0.252 0.665 0.370) 0.802 3.534 ( -0.512 -0.572 -0.713) 1.047 3.546 ( -0.038 0.134 0.411) 0.434 3.552 ( -0.344 0.145 0.346) 0.509 4.222 ( 0.233 0.401 0.240) 0.522 4.254 ( -0.183 -0.210 -0.470) 0.547 4.373 ( 0.330 0.111 -0.180) 0.391 4.399 ( 1.282 -0.736 -1.616) 2.190 4.582 ( 0.231 0.056 0.830) 0.864 4.608 ( -0.160 -1.020 1.241) 1.614 4.794 ( 0.271 0.309 -0.025) 0.412 4.830 ( -0.314 -0.427 -0.654) 0.842 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 8.123 2.821 2.290) 8.898 0.513 ( 8.001 2.729 3.041) 8.984 0.711 ( -0.199 -0.917 -0.504) 1.065 0.747 ( 0.301 -1.741 -0.433) 1.819 0.776 ( -2.917 0.294 1.495) 3.291 0.781 ( -2.320 0.235 -1.000) 2.537 0.798 ( 0.982 -0.706 1.207) 1.708 0.823 ( -0.584 -2.317 -0.250) 2.402 0.848 ( -1.702 -0.791 0.115) 1.880 0.886 ( -2.002 -1.570 -0.421) 2.579 0.905 ( 1.133 1.436 -1.037) 2.103 0.921 ( 0.523 0.018 0.856) 1.003 0.932 ( -0.257 -0.979 0.227) 1.038 0.950 ( 4.996 3.213 2.977) 6.644 0.996 ( -1.523 1.337 -1.172) 2.341 1.018 ( -1.706 1.176 -0.808) 2.224 1.069 ( 2.810 2.540 2.905) 4.773 1.079 ( 1.020 0.038 -2.159) 2.388 1.140 ( -0.352 1.320 0.583) 1.485 1.192 ( -0.658 -1.962 1.424) 2.512 1.208 ( 0.058 0.822 0.926) 1.240 1.229 ( -1.378 -0.369 1.120) 1.813 1.255 ( -1.960 0.717 0.932) 2.286 1.286 ( 0.607 1.284 0.637) 1.556 1.303 ( 1.118 -0.324 1.556) 1.944 1.331 ( -1.486 2.252 1.965) 3.338 1.361 ( -3.060 -1.133 1.227) 3.486 1.396 ( -2.389 0.980 -0.652) 2.663 1.434 ( -0.765 0.401 -2.341) 2.495 1.452 ( -1.772 -0.401 -1.297) 2.232 1.506 ( 2.005 0.991 0.013) 2.237 1.535 ( -0.373 1.987 -0.952) 2.235 1.551 ( -0.104 0.627 0.320) 0.712 1.581 ( -0.414 -0.673 -0.234) 0.824 1.648 ( 0.524 -2.015 -0.593) 2.165 1.662 ( 0.648 -0.563 -1.381) 1.626 1.719 ( 1.911 -0.013 -3.175) 3.706 1.745 ( -0.736 -0.211 -1.164) 1.394 1.770 ( 0.592 0.139 -0.415) 0.736 1.795 ( -0.236 1.370 -0.472) 1.468 1.831 ( 1.485 -1.446 -0.323) 2.098 1.853 ( 1.341 -0.661 0.090) 1.498 1.894 ( 1.018 -0.136 0.967) 1.411 1.918 ( -0.725 -0.007 0.859) 1.124 1.957 ( -2.316 -0.267 0.386) 2.363 2.005 ( -0.405 -0.530 0.834) 1.068 2.017 ( -3.970 1.056 0.337) 4.122 2.074 ( -2.712 -0.341 -0.921) 2.884 2.168 ( 1.354 -0.344 1.119) 1.790 2.250 ( -2.432 -1.132 -0.491) 2.728 2.358 ( 1.390 0.359 -0.117) 1.440 2.387 ( 0.450 0.741 -0.700) 1.114 2.425 ( 2.067 -0.303 0.729) 2.213 2.457 ( 1.125 -1.041 1.526) 2.163 2.500 ( 1.273 -1.801 0.417) 2.245 2.508 ( 1.089 -1.025 -0.726) 1.662 2.564 ( -0.307 1.469 -0.805) 1.703 2.629 ( -2.281 -0.023 -1.818) 2.917 3.381 ( 1.162 0.115 -0.083) 1.171 3.399 ( -0.016 -0.296 -0.331) 0.444 3.490 ( 0.454 0.342 0.127) 0.583 3.519 ( -1.012 -0.306 -0.528) 1.181 3.545 ( -0.035 0.074 0.251) 0.264 3.547 ( -0.170 0.048 0.251) 0.306 4.229 ( 0.466 0.291 0.091) 0.557 4.248 ( -0.470 -0.040 -0.335) 0.579 4.384 ( 0.770 -0.124 -0.672) 1.029 4.410 ( -0.146 -0.916 -1.847) 2.067 4.587 ( 0.370 -0.125 0.999) 1.072 4.602 ( -0.373 -0.658 1.368) 1.563 4.801 ( 0.497 0.192 -0.307) 0.615 4.822 ( -0.519 -0.254 -0.617) 0.845 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -7.423 0.659 0.918) 7.509 0.633 ( 7.423 0.659 0.918) 7.509 0.656 ( -6.849 0.896 1.500) 7.069 0.656 ( 6.849 0.896 1.500) 7.069 0.773 ( -0.404 -0.424 -0.387) 0.702 0.773 ( 0.404 -0.424 -0.387) 0.702 0.812 ( -0.785 -1.346 -0.586) 1.665 0.812 ( 0.785 -1.346 -0.586) 1.665 0.838 ( -1.555 -1.051 0.637) 1.982 0.838 ( 1.555 -1.051 0.637) 1.982 0.923 ( -0.459 -0.165 -0.127) 0.505 0.923 ( 0.459 -0.165 -0.127) 0.505 0.944 ( -2.683 1.472 -1.797) 3.549 0.944 ( 2.683 1.472 -1.797) 3.549 1.009 ( -0.177 -0.560 -3.466) 3.515 1.009 ( 0.177 -0.560 -3.466) 3.515 1.121 ( -2.392 2.398 2.043) 3.956 1.121 ( 2.392 2.398 2.043) 3.956 1.179 ( -6.202 -0.213 1.627) 6.415 1.179 ( 6.202 -0.213 1.627) 6.415 1.202 ( -1.824 -0.210 3.172) 3.665 1.202 ( 1.824 -0.210 3.172) 3.665 1.229 ( -2.184 0.454 1.622) 2.758 1.229 ( 2.184 0.454 1.622) 2.758 1.311 ( -0.649 2.023 2.144) 3.018 1.311 ( 0.649 2.023 2.144) 3.018 1.363 ( -2.556 0.981 -0.161) 2.742 1.363 ( 2.556 0.981 -0.161) 2.742 1.428 ( -0.638 -0.120 -1.418) 1.560 1.428 ( 0.638 -0.120 -1.418) 1.560 1.528 ( -0.498 2.080 -0.338) 2.166 1.528 ( 0.498 2.080 -0.338) 2.166 1.564 ( -1.221 -0.171 0.794) 1.467 1.564 ( 1.221 -0.171 0.794) 1.467 1.661 ( -0.754 -1.610 -1.067) 2.073 1.661 ( 0.754 -1.610 -1.067) 2.073 1.739 ( -0.291 -0.449 -2.260) 2.322 1.739 ( 0.291 -0.449 -2.260) 2.322 1.786 ( -0.878 0.462 -0.744) 1.240 1.786 ( 0.878 0.462 -0.744) 1.240 1.862 ( -1.258 -1.500 -1.197) 2.294 1.862 ( 1.258 -1.500 -1.197) 2.294 1.907 ( -0.733 -0.182 0.542) 0.930 1.907 ( 0.733 -0.182 0.542) 0.930 1.939 ( -2.478 1.096 0.623) 2.780 1.939 ( 2.478 1.096 0.623) 2.780 2.036 ( -1.840 -0.688 -0.549) 2.040 2.036 ( 1.840 -0.688 -0.549) 2.040 2.204 ( -2.419 -1.049 0.382) 2.664 2.204 ( 2.419 -1.049 0.382) 2.664 2.381 ( -0.976 0.426 -0.707) 1.279 2.381 ( 0.976 0.426 -0.707) 1.279 2.455 ( -1.048 -0.696 1.083) 1.660 2.455 ( 1.048 -0.696 1.083) 1.660 2.515 ( -0.399 -1.104 0.077) 1.176 2.515 ( 0.399 -1.104 0.077) 1.176 2.585 ( -2.235 0.928 -1.224) 2.712 2.585 ( 2.235 0.928 -1.224) 2.712 3.396 ( -0.414 0.007 -0.092) 0.424 3.396 ( 0.414 0.007 -0.092) 0.424 3.501 ( -0.816 -0.010 -0.210) 0.843 3.501 ( 0.816 -0.010 -0.210) 0.843 3.545 ( -0.052 0.033 0.167) 0.178 3.545 ( 0.052 0.033 0.167) 0.178 4.238 ( -0.552 0.147 -0.119) 0.583 4.238 ( 0.552 0.147 -0.119) 0.583 4.399 ( -0.832 -0.514 -1.322) 1.644 4.399 ( 0.832 -0.514 -1.322) 1.644 4.595 ( -0.420 -0.354 1.219) 1.337 4.595 ( 0.420 -0.354 1.219) 1.337 4.811 ( -0.576 -0.026 -0.511) 0.770 4.811 ( 0.576 -0.026 -0.511) 0.770 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 8.831 0.545) 8.847 0.527 ( 0.000 7.697 4.506) 8.919 0.666 ( 0.000 -6.485 -0.841) 6.539 0.690 ( 0.000 -3.690 3.281) 4.938 0.710 ( 0.000 0.733 0.032) 0.734 0.727 ( 0.000 -0.366 -0.178) 0.407 0.784 ( 0.000 2.682 2.851) 3.914 0.832 ( 0.000 -1.434 -0.491) 1.516 0.852 ( 0.000 0.857 1.173) 1.452 0.887 ( 0.000 3.377 1.393) 3.653 0.889 ( 0.000 -1.993 1.262) 2.359 0.931 ( 0.000 0.508 -0.826) 0.970 0.939 ( 0.000 -0.694 -1.187) 1.375 1.003 ( 0.000 -4.788 -0.587) 4.823 1.009 ( 0.000 2.415 -0.414) 2.450 1.073 ( 0.000 -3.167 -1.119) 3.359 1.093 ( 0.000 4.151 3.003) 5.124 1.159 ( 0.000 -0.136 2.393) 2.397 1.185 ( 0.000 -0.163 0.407) 0.438 1.186 ( 0.000 1.091 0.476) 1.191 1.214 ( 0.000 3.539 -0.283) 3.551 1.267 ( 0.000 0.951 0.931) 1.331 1.268 ( 0.000 -1.431 0.165) 1.441 1.278 ( 0.000 -2.615 -0.106) 2.617 1.293 ( 0.000 -1.064 1.913) 2.188 1.305 ( 0.000 -0.510 1.073) 1.188 1.407 ( 0.000 0.266 -0.560) 0.620 1.409 ( 0.000 0.122 -1.256) 1.262 1.443 ( 0.000 2.200 -2.871) 3.617 1.484 ( 0.000 -1.283 -0.860) 1.544 1.493 ( 0.000 0.496 -0.545) 0.737 1.499 ( 0.000 2.008 0.332) 2.035 1.514 ( 0.000 -2.842 -3.421) 4.447 1.562 ( 0.000 -2.343 -1.654) 2.868 1.660 ( 0.000 1.571 0.191) 1.583 1.690 ( 0.000 -0.898 -0.729) 1.157 1.708 ( 0.000 2.488 -0.508) 2.539 1.753 ( 0.000 -1.552 -0.553) 1.648 1.794 ( 0.000 0.885 2.088) 2.268 1.802 ( 0.000 0.232 1.402) 1.421 1.818 ( 0.000 0.880 0.422) 0.976 1.843 ( 0.000 -1.230 0.559) 1.351 1.892 ( 0.000 2.326 0.438) 2.367 1.919 ( 0.000 -0.504 1.037) 1.153 1.952 ( 0.000 1.162 1.207) 1.676 2.012 ( 0.000 -3.529 -0.021) 3.529 2.148 ( 0.000 1.862 1.193) 2.211 2.207 ( 0.000 -3.348 1.207) 3.559 2.258 ( 0.000 0.383 0.119) 0.401 2.274 ( 0.000 -0.913 -0.629) 1.108 2.316 ( 0.000 -0.108 0.689) 0.698 2.318 ( 0.000 -0.306 -0.090) 0.319 2.347 ( 0.000 0.972 0.376) 1.042 2.367 ( 0.000 -0.839 0.067) 0.842 2.399 ( 0.000 2.985 -0.148) 2.989 2.459 ( 0.000 -2.508 -1.044) 2.716 2.629 ( 0.000 1.406 -1.089) 1.779 2.656 ( 0.000 -0.948 -1.975) 2.190 3.353 ( 0.000 0.943 0.116) 0.950 3.377 ( 0.000 -1.235 -0.400) 1.298 3.502 ( 0.000 1.030 -0.205) 1.050 3.522 ( 0.000 -0.849 -0.675) 1.085 3.551 ( 0.000 0.249 0.683) 0.727 3.556 ( 0.000 -0.159 0.646) 0.665 4.233 ( 0.000 0.664 0.041) 0.666 4.246 ( 0.000 -0.539 -0.227) 0.584 4.375 ( 0.000 0.138 -0.118) 0.181 4.378 ( 0.000 -0.151 -0.306) 0.341 4.584 ( 0.000 0.265 0.851) 0.891 4.592 ( 0.000 -0.500 1.021) 1.137 4.803 ( 0.000 0.692 -0.302) 0.755 4.819 ( 0.000 -0.739 -0.556) 0.925 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 1.660 7.121 2.944) 7.882 0.527 ( 2.155 7.739 2.069) 8.295 0.660 ( -0.205 -5.086 -0.378) 5.104 0.678 ( -0.094 -4.273 1.143) 4.425 0.732 ( 0.945 -1.245 0.629) 1.685 0.748 ( 1.643 -1.727 0.112) 2.386 0.810 ( 1.448 1.473 1.205) 2.391 0.827 ( -0.803 0.174 -0.013) 0.821 0.842 ( -0.541 -0.256 -0.319) 0.678 0.858 ( -0.703 -1.254 1.266) 1.916 0.921 ( -0.312 0.781 -0.354) 0.912 0.928 ( -0.444 -0.045 -1.320) 1.394 0.957 ( 3.524 2.978 1.850) 4.971 0.976 ( -0.588 1.848 -0.467) 1.995 1.050 ( -0.674 -0.119 -1.174) 1.359 1.061 ( 1.009 -1.602 -0.152) 1.899 1.086 ( -0.680 2.580 1.577) 3.099 1.131 ( -3.030 1.616 -0.291) 3.446 1.161 ( -2.487 -0.218 0.100) 2.498 1.181 ( 1.378 -3.862 2.035) 4.577 1.198 ( -0.408 2.478 1.001) 2.704 1.255 ( -0.655 0.327 2.101) 2.225 1.271 ( -2.331 -1.417 1.037) 2.918 1.283 ( -0.645 -0.963 1.920) 2.243 1.300 ( 1.307 1.107 -0.026) 1.713 1.311 ( 1.923 -0.704 0.410) 2.089 1.399 ( -0.098 1.435 -0.220) 1.455 1.424 ( 1.212 -0.576 -2.390) 2.741 1.467 ( -0.341 0.297 0.245) 0.514 1.471 ( -1.930 0.429 -0.377) 2.013 1.493 ( 1.054 0.564 -1.954) 2.291 1.515 ( 2.423 0.313 -0.707) 2.544 1.526 ( 0.626 -1.967 -1.902) 2.807 1.555 ( -0.265 -1.759 -1.284) 2.194 1.658 ( -0.497 0.851 -0.022) 0.986 1.671 ( -1.077 0.005 -0.658) 1.262 1.716 ( 0.084 1.732 -1.060) 2.033 1.749 ( -0.254 -1.168 -0.805) 1.441 1.780 ( -0.764 0.823 1.214) 1.654 1.799 ( -0.466 -0.498 1.666) 1.800 1.826 ( 0.766 0.887 0.106) 1.177 1.848 ( 0.107 -0.446 -0.600) 0.755 1.889 ( -0.076 2.617 1.000) 2.803 1.925 ( 0.171 -0.393 0.749) 0.863 1.941 ( -0.220 0.022 1.502) 1.518 1.990 ( -2.193 -3.703 0.822) 4.381 2.112 ( -3.210 1.221 0.145) 3.437 2.143 ( -4.924 -1.357 0.133) 5.109 2.214 ( -2.426 2.414 -0.198) 3.428 2.259 ( -1.657 -1.672 -0.802) 2.487 2.340 ( 1.791 0.625 0.230) 1.911 2.363 ( 2.924 -1.367 -0.118) 3.230 2.385 ( 2.372 -0.064 0.782) 2.499 2.391 ( 1.682 -0.256 0.693) 1.837 2.430 ( 3.172 1.123 0.261) 3.375 2.465 ( 0.743 -1.747 -0.715) 2.029 2.615 ( -1.189 1.553 -1.030) 2.210 2.645 ( -1.093 -1.148 -1.782) 2.385 3.364 ( 1.055 0.624 -0.050) 1.227 3.381 ( 0.439 -0.936 -0.346) 1.090 3.501 ( -0.074 0.899 -0.166) 0.918 3.519 ( -0.323 -0.774 -0.588) 1.024 3.550 ( -0.138 0.181 0.563) 0.607 3.553 ( -0.286 -0.077 0.561) 0.634 4.234 ( 0.104 0.634 -0.049) 0.645 4.247 ( -0.017 -0.503 -0.339) 0.607 4.377 ( 0.242 0.250 -0.145) 0.377 4.385 ( 0.491 -0.537 -0.454) 0.858 4.584 ( 0.061 0.205 0.817) 0.845 4.591 ( -0.022 -0.492 1.010) 1.124 4.804 ( 0.120 0.593 -0.329) 0.689 4.818 ( -0.117 -0.635 -0.542) 0.843 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 3.828 4.363 3.321) 6.687 0.606 ( 5.042 4.710 0.194) 6.902 0.664 ( 0.511 -4.551 1.256) 4.749 0.700 ( 2.100 -3.046 -0.056) 3.700 0.735 ( -0.595 -0.325 0.303) 0.743 0.763 ( -0.310 -1.828 -0.001) 1.854 0.795 ( -2.096 1.274 0.467) 2.497 0.824 ( -0.044 -0.070 -0.100) 0.130 0.833 ( -0.838 -0.539 -0.551) 1.138 0.845 ( -1.128 -1.481 0.769) 2.014 0.910 ( -0.378 0.154 -2.213) 2.250 0.917 ( -0.194 -0.325 -1.146) 1.207 0.965 ( -0.219 2.612 -2.253) 3.457 1.004 ( -0.630 -0.144 -2.254) 2.345 1.029 ( -1.911 1.570 -2.196) 3.307 1.042 ( -2.551 0.184 -3.118) 4.033 1.095 ( 2.930 2.453 3.076) 4.906 1.121 ( 2.258 1.339 3.728) 4.560 1.147 ( 0.780 -0.473 2.132) 2.319 1.183 ( -0.505 2.358 1.943) 3.097 1.203 ( -0.340 -2.076 2.280) 3.102 1.232 ( -0.923 -0.100 0.462) 1.037 1.252 ( -0.136 -1.194 2.250) 2.551 1.272 ( -0.583 -1.054 2.309) 2.604 1.326 ( 1.478 1.045 0.400) 1.854 1.333 ( 0.309 -0.340 0.315) 0.557 1.393 ( -0.479 2.661 1.317) 3.008 1.423 ( -2.617 1.149 -0.278) 2.872 1.437 ( -0.246 -0.489 -0.882) 1.038 1.445 ( -1.305 0.116 -0.417) 1.375 1.523 ( 2.042 0.402 -0.886) 2.262 1.537 ( 0.771 -1.339 -0.598) 1.657 1.552 ( 0.763 -0.587 -1.448) 1.739 1.562 ( 0.730 -1.059 0.203) 1.302 1.639 ( -1.097 1.178 0.007) 1.610 1.656 ( -0.766 -0.212 -0.683) 1.048 1.723 ( 0.768 0.761 -1.987) 2.262 1.742 ( -0.478 -0.458 -1.187) 1.359 1.777 ( 0.313 0.290 0.172) 0.460 1.794 ( 0.422 -1.473 0.555) 1.629 1.827 ( -1.120 1.363 -1.518) 2.327 1.846 ( -0.075 -0.271 -1.144) 1.178 1.899 ( 0.732 0.783 1.019) 1.479 1.919 ( -0.768 -0.328 0.517) 0.982 1.940 ( -0.358 -0.173 1.005) 1.081 1.972 ( 1.448 -2.248 1.321) 2.982 2.043 ( -4.242 1.116 -0.161) 4.389 2.063 ( -3.247 -0.708 -0.661) 3.389 2.183 ( -0.905 1.593 -0.188) 1.842 2.220 ( -2.288 -1.635 -0.771) 2.916 2.373 ( 1.687 1.220 -0.379) 2.117 2.404 ( 0.781 0.366 -0.476) 0.985 2.409 ( 1.379 -1.081 0.101) 1.755 2.425 ( 1.201 -1.270 0.447) 1.804 2.478 ( 1.572 -0.188 1.337) 2.072 2.486 ( 1.235 -0.851 0.433) 1.561 2.597 ( -0.475 1.420 -1.113) 1.866 2.621 ( -1.328 -0.759 -1.432) 2.095 3.385 ( 1.032 0.233 -0.189) 1.075 3.392 ( 0.545 -0.358 -0.226) 0.690 3.499 ( -0.080 0.510 -0.079) 0.522 3.510 ( -0.610 -0.482 -0.322) 0.841 3.547 ( -0.123 0.075 0.309) 0.341 3.548 ( -0.195 -0.003 0.317) 0.372 4.237 ( 0.224 0.432 -0.288) 0.566 4.245 ( -0.153 -0.267 -0.480) 0.570 4.383 ( 0.374 0.121 -0.256) 0.469 4.391 ( 0.107 -0.672 -0.540) 0.869 4.586 ( 0.111 0.037 0.780) 0.789 4.590 ( -0.095 -0.391 0.930) 1.013 4.807 ( 0.190 0.330 -0.389) 0.545 4.815 ( -0.196 -0.366 -0.505) 0.654 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -3.771 -0.217 2.229) 4.386 0.634 ( 3.771 -0.217 2.229) 4.386 0.695 ( -3.448 2.306 0.233) 4.154 0.695 ( 3.448 2.306 0.233) 4.154 0.747 ( -1.369 -1.800 -0.145) 2.266 0.747 ( 1.369 -1.800 -0.145) 2.266 0.782 ( -1.938 -1.097 -0.626) 2.313 0.782 ( 1.938 -1.097 -0.626) 2.313 0.834 ( -0.258 0.421 0.888) 1.016 0.834 ( 0.258 0.421 0.888) 1.016 0.914 ( -0.370 -0.427 -1.680) 1.772 0.914 ( 0.370 -0.427 -1.680) 1.772 0.980 ( -2.026 1.491 -3.229) 4.093 0.980 ( 2.026 1.491 -3.229) 4.093 1.004 ( -1.015 -0.266 -4.123) 4.255 1.004 ( 1.015 -0.266 -4.123) 4.255 1.135 ( -1.149 -0.624 2.450) 2.777 1.135 ( 1.149 -0.624 2.450) 2.777 1.179 ( -1.015 0.208 3.132) 3.299 1.179 ( 1.015 0.208 3.132) 3.299 1.216 ( -2.990 1.118 3.070) 4.429 1.216 ( 2.990 1.118 3.070) 4.429 1.248 ( -1.423 0.763 1.729) 2.366 1.248 ( 1.423 0.763 1.729) 2.366 1.339 ( -0.500 0.390 1.001) 1.185 1.339 ( 0.500 0.390 1.001) 1.185 1.391 ( -1.074 0.987 0.691) 1.614 1.391 ( 1.074 0.987 0.691) 1.614 1.431 ( -0.578 0.703 -0.751) 1.180 1.431 ( 0.578 0.703 -0.751) 1.180 1.550 ( -0.561 -0.126 0.512) 0.769 1.550 ( 0.561 -0.126 0.512) 0.769 1.558 ( -1.102 -0.779 -1.207) 1.811 1.558 ( 1.102 -0.779 -1.207) 1.811 1.638 ( -0.948 0.172 -0.117) 0.970 1.638 ( 0.948 0.172 -0.117) 0.970 1.734 ( -0.434 -0.112 -1.754) 1.810 1.734 ( 0.434 -0.112 -1.754) 1.810 1.795 ( -1.314 0.306 -0.236) 1.370 1.795 ( 1.314 0.306 -0.236) 1.370 1.825 ( -1.709 -1.368 -2.164) 3.078 1.825 ( 1.709 -1.368 -2.164) 3.078 1.905 ( -0.242 -0.064 0.709) 0.752 1.905 ( 0.242 -0.064 0.709) 0.752 1.971 ( -2.984 1.770 0.428) 3.495 1.971 ( 2.984 1.770 0.428) 3.495 2.012 ( -2.329 -1.526 0.064) 2.785 2.012 ( 2.329 -1.526 0.064) 2.785 2.185 ( -1.176 -0.512 -0.381) 1.338 2.185 ( 1.176 -0.512 -0.381) 1.338 2.399 ( -0.936 1.258 -0.639) 1.693 2.399 ( 0.936 1.258 -0.639) 1.693 2.431 ( -0.503 -1.500 0.048) 1.582 2.431 ( 0.503 -1.500 0.048) 1.582 2.495 ( -0.325 -0.553 1.236) 1.393 2.495 ( 0.325 -0.553 1.236) 1.393 2.601 ( -0.771 0.424 -1.207) 1.494 2.601 ( 0.771 0.424 -1.207) 1.494 3.397 ( -0.137 0.025 -0.174) 0.223 3.397 ( 0.137 0.025 -0.174) 0.223 3.501 ( -0.313 -0.020 -0.105) 0.331 3.501 ( 0.313 -0.020 -0.105) 0.331 3.546 ( -0.019 0.021 0.183) 0.185 3.546 ( 0.019 0.021 0.183) 0.185 4.241 ( -0.229 0.096 -0.478) 0.538 4.241 ( 0.229 0.096 -0.478) 0.538 4.389 ( -0.272 -0.300 -0.421) 0.584 4.389 ( 0.272 -0.300 -0.421) 0.584 4.588 ( -0.129 -0.187 0.819) 0.850 4.588 ( 0.129 -0.187 0.819) 0.850 4.811 ( -0.216 -0.016 -0.453) 0.502 4.811 ( 0.216 -0.016 -0.453) 0.502 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 0.000 8.563) 8.563 0.513 ( 0.000 0.000 9.427) 9.427 0.648 ( 0.000 0.000 -4.292) 4.292 0.677 ( 0.000 0.000 -4.965) 4.965 0.717 ( 0.000 0.000 12.104) 12.104 0.805 ( 0.000 0.000 -0.623) 0.623 0.809 ( 0.000 0.000 -1.175) 1.175 0.872 ( 0.000 0.000 -3.029) 3.029 0.892 ( 0.000 0.000 1.920) 1.920 0.902 ( 0.000 0.000 0.391) 0.391 0.912 ( 0.000 0.000 -0.461) 0.461 0.935 ( 0.000 0.000 -1.862) 1.862 1.005 ( 0.000 0.000 3.174) 3.174 1.032 ( 0.000 0.000 4.391) 4.391 1.047 ( 0.000 0.000 2.243) 2.243 1.056 ( 0.000 0.000 1.925) 1.925 1.086 ( 0.000 0.000 -3.747) 3.747 1.122 ( 0.000 0.000 4.607) 4.607 1.135 ( 0.000 0.000 -0.055) 0.055 1.154 ( 0.000 0.000 -6.014) 6.014 1.161 ( 0.000 0.000 -1.974) 1.974 1.230 ( 0.000 0.000 -5.113) 5.113 1.266 ( 0.000 0.000 1.617) 1.617 1.270 ( 0.000 0.000 0.670) 0.670 1.281 ( 0.000 0.000 5.355) 5.355 1.361 ( 0.000 0.000 -0.954) 0.954 1.377 ( 0.000 0.000 -1.984) 1.984 1.380 ( 0.000 0.000 -2.896) 2.896 1.433 ( 0.000 0.000 1.772) 1.772 1.446 ( 0.000 0.000 1.251) 1.251 1.482 ( 0.000 0.000 -2.973) 2.973 1.499 ( 0.000 0.000 -4.072) 4.072 1.512 ( 0.000 0.000 -0.762) 0.762 1.520 ( 0.000 0.000 -2.155) 2.155 1.611 ( 0.000 0.000 1.670) 1.670 1.652 ( 0.000 0.000 -1.851) 1.851 1.705 ( 0.000 0.000 3.250) 3.250 1.735 ( 0.000 0.000 0.012) 0.012 1.742 ( 0.000 0.000 -0.627) 0.627 1.765 ( 0.000 0.000 -2.201) 2.201 1.811 ( 0.000 0.000 0.592) 0.592 1.819 ( 0.000 0.000 -0.076) 0.076 1.949 ( 0.000 0.000 2.984) 2.984 1.962 ( 0.000 0.000 1.183) 1.183 1.972 ( 0.000 0.000 0.358) 0.358 2.012 ( 0.000 0.000 -2.659) 2.659 2.209 ( 0.000 0.000 3.393) 3.393 2.280 ( 0.000 0.000 -2.967) 2.967 2.293 ( 0.000 0.000 0.277) 0.277 2.297 ( 0.000 0.000 -0.149) 0.149 2.335 ( 0.000 0.000 0.988) 0.988 2.357 ( 0.000 0.000 -1.026) 1.026 2.378 ( 0.000 0.000 3.433) 3.433 2.412 ( 0.000 0.000 3.216) 3.216 2.463 ( 0.000 0.000 -2.646) 2.646 2.490 ( 0.000 0.000 -2.393) 2.393 2.548 ( 0.000 0.000 0.835) 0.835 2.568 ( 0.000 0.000 -0.974) 0.974 3.351 ( 0.000 0.000 1.122) 1.122 3.380 ( 0.000 0.000 -1.421) 1.421 3.495 ( 0.000 0.000 1.313) 1.313 3.525 ( 0.000 0.000 -1.375) 1.375 3.552 ( 0.000 0.000 0.299) 0.299 3.555 ( 0.000 0.000 0.105) 0.105 4.227 ( 0.000 0.000 0.695) 0.695 4.244 ( 0.000 0.000 -0.801) 0.801 4.369 ( 0.000 0.000 0.075) 0.075 4.371 ( 0.000 0.000 -0.077) 0.077 4.597 ( 0.000 0.000 0.974) 0.974 4.617 ( 0.000 0.000 -0.827) 0.827 4.803 ( 0.000 0.000 0.716) 0.716 4.820 ( 0.000 0.000 -0.880) 0.880 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.982 0.000 10.066) 10.114 0.536 ( 3.304 0.000 7.563) 8.253 0.661 ( 1.608 0.000 -3.790) 4.117 0.670 ( -0.503 0.000 -6.651) 6.669 0.779 ( 1.184 0.000 1.504) 1.914 0.785 ( -1.576 0.000 -0.519) 1.659 0.841 ( 5.825 0.000 5.357) 7.914 0.870 ( -1.059 0.000 0.916) 1.400 0.892 ( -1.356 0.000 -0.981) 1.674 0.906 ( 1.305 0.000 -1.126) 1.724 0.917 ( 0.220 0.000 0.887) 0.914 0.932 ( -0.272 0.000 -0.554) 0.617 0.978 ( -3.390 0.000 1.753) 3.816 1.008 ( -0.897 0.000 4.142) 4.238 1.021 ( -3.741 0.000 -1.592) 4.066 1.043 ( -0.039 0.000 3.359) 3.359 1.053 ( -2.454 0.000 0.670) 2.544 1.112 ( -1.380 0.000 3.457) 3.722 1.118 ( -0.558 0.000 -3.576) 3.619 1.176 ( 2.095 0.000 0.853) 2.261 1.196 ( 2.184 0.000 -2.568) 3.371 1.217 ( -0.125 0.000 -3.072) 3.074 1.261 ( 0.161 0.000 1.460) 1.469 1.291 ( 1.445 0.000 -1.080) 1.805 1.305 ( 1.164 0.000 3.529) 3.716 1.355 ( -0.128 0.000 -0.350) 0.373 1.364 ( -1.142 0.000 -1.279) 1.715 1.371 ( -0.499 0.000 -2.750) 2.795 1.439 ( -0.621 0.000 -0.715) 0.947 1.449 ( -2.133 0.000 -1.382) 2.541 1.477 ( 1.973 0.000 0.018) 1.974 1.498 ( -0.479 0.000 -0.129) 0.496 1.522 ( 1.474 0.000 -2.484) 2.888 1.534 ( 1.871 0.000 -2.051) 2.776 1.622 ( 0.956 0.000 1.379) 1.678 1.661 ( 0.698 0.000 -1.688) 1.827 1.679 ( -1.862 0.000 2.557) 3.163 1.729 ( -1.303 0.000 -1.954) 2.349 1.751 ( 1.008 0.000 0.295) 1.051 1.766 ( 0.158 0.000 -0.930) 0.943 1.825 ( 1.206 0.000 0.118) 1.212 1.826 ( 0.771 0.000 0.017) 0.771 1.934 ( -0.801 0.000 2.177) 2.320 1.959 ( -1.182 0.000 0.154) 1.192 1.977 ( 0.774 0.000 1.138) 1.377 2.013 ( -0.150 0.000 -2.116) 2.122 2.167 ( -9.138 0.000 2.051) 9.365 2.189 ( -8.514 0.000 -0.070) 8.514 2.214 ( -0.110 0.000 2.985) 2.987 2.271 ( -0.819 0.000 -2.146) 2.297 2.339 ( 1.653 0.000 0.456) 1.714 2.351 ( 0.025 0.000 -0.248) 0.250 2.402 ( 2.106 0.000 2.058) 2.944 2.458 ( 1.066 0.000 -2.150) 2.399 2.489 ( 3.004 0.000 2.384) 3.836 2.537 ( 1.341 0.000 -1.120) 1.747 2.541 ( -0.706 0.000 0.653) 0.962 2.573 ( 0.789 0.000 -2.719) 2.831 3.362 ( 1.042 0.000 0.738) 1.277 3.383 ( 0.385 0.000 -1.113) 1.178 3.494 ( -0.055 0.000 1.076) 1.077 3.520 ( -0.538 0.000 -1.189) 1.305 3.551 ( -0.106 0.000 0.255) 0.277 3.553 ( -0.147 0.000 0.101) 0.178 4.229 ( 0.187 0.000 0.628) 0.655 4.243 ( -0.030 0.000 -0.696) 0.697 4.369 ( -0.019 0.000 0.016) 0.025 4.376 ( 0.330 0.000 -0.720) 0.792 4.603 ( 0.549 0.000 1.040) 1.176 4.622 ( 0.404 0.000 -0.645) 0.761 4.800 ( -0.204 0.000 0.628) 0.660 4.817 ( -0.362 0.000 -0.855) 0.929 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 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| 0.516 ( 4.460 0.000 5.971) 7.453 0.618 ( 5.203 0.000 5.275) 7.409 0.663 ( -0.828 0.000 -6.606) 6.658 0.704 ( 2.733 0.000 -2.522) 3.719 0.764 ( -0.086 0.000 0.692) 0.697 0.781 ( 0.031 0.000 -0.777) 0.777 0.835 ( -3.184 0.000 1.890) 3.702 0.860 ( -2.122 0.000 -0.724) 2.242 0.890 ( 0.425 0.000 0.692) 0.812 0.899 ( -3.360 0.000 0.502) 3.398 0.901 ( -2.880 0.000 1.173) 3.110 0.915 ( -0.497 0.000 -0.652) 0.820 0.951 ( -2.752 0.000 -1.110) 2.968 0.966 ( 0.478 0.000 -1.791) 1.853 0.989 ( -3.550 0.000 1.076) 3.710 1.013 ( -1.753 0.000 -0.735) 1.900 1.040 ( 4.351 0.000 4.932) 6.577 1.111 ( -0.418 0.000 -1.437) 1.497 1.145 ( 3.706 0.000 5.349) 6.507 1.203 ( -0.097 0.000 0.387) 0.399 1.207 ( 1.008 0.000 0.248) 1.038 1.238 ( 0.440 0.000 -2.948) 2.981 1.266 ( 0.630 0.000 1.944) 2.044 1.314 ( 0.841 0.000 -0.270) 0.883 1.324 ( 1.330 0.000 2.093) 2.480 1.356 ( 0.144 0.000 -2.017) 2.022 1.357 ( -0.161 0.000 0.978) 0.992 1.366 ( 0.027 0.000 -0.584) 0.584 1.392 ( -2.974 0.000 0.253) 2.984 1.409 ( -1.673 0.000 -1.507) 2.251 1.510 ( 1.194 0.000 0.119) 1.200 1.511 ( 0.819 0.000 1.488) 1.698 1.547 ( 1.136 0.000 -1.711) 2.054 1.566 ( 0.908 0.000 -1.749) 1.971 1.642 ( 1.102 0.000 0.745) 1.330 1.653 ( -0.495 0.000 0.539) 0.732 1.671 ( 0.237 0.000 -1.329) 1.350 1.701 ( -1.591 0.000 -2.989) 3.386 1.768 ( 0.884 0.000 0.160) 0.898 1.773 ( 0.603 0.000 -0.267) 0.660 1.844 ( 0.950 0.000 -0.208) 0.972 1.847 ( 1.061 0.000 -0.562) 1.201 1.926 ( -0.128 0.000 1.215) 1.222 1.935 ( -1.323 0.000 0.315) 1.360 1.968 ( -2.669 0.000 0.685) 2.756 1.989 ( -3.106 0.000 -1.054) 3.280 2.036 ( -3.116 0.000 1.139) 3.318 2.056 ( -4.135 0.000 -0.864) 4.224 2.220 ( 0.506 0.000 1.936) 2.001 2.252 ( -1.124 0.000 -0.980) 1.491 2.357 ( 0.558 0.000 0.278) 0.623 2.366 ( 0.780 0.000 -0.482) 0.917 2.448 ( 2.636 0.000 1.302) 2.940 2.485 ( 2.106 0.000 -1.964) 2.880 2.516 ( -0.593 0.000 2.272) 2.348 2.532 ( 0.228 0.000 0.439) 0.494 2.535 ( -0.703 0.000 -0.324) 0.774 2.574 ( -1.043 0.000 -2.587) 2.789 3.383 ( 1.016 0.000 0.283) 1.054 3.392 ( 0.445 0.000 -0.506) 0.674 3.493 ( -0.034 0.000 0.492) 0.493 3.507 ( -0.752 0.000 -0.740) 1.055 3.549 ( -0.128 0.000 0.165) 0.209 3.550 ( -0.179 0.000 0.084) 0.198 4.233 ( 0.308 0.000 0.426) 0.526 4.242 ( -0.114 0.000 -0.354) 0.372 4.369 ( 0.078 0.000 -0.342) 0.351 4.377 ( -0.160 0.000 -1.196) 1.207 4.615 ( 0.610 0.000 1.009) 1.179 4.627 ( 0.055 0.000 -0.044) 0.071 4.798 ( -0.012 0.000 0.225) 0.226 4.809 ( -0.483 0.000 -0.706) 0.855 ======================= Grid point 73 (28/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -4.624 0.000 -0.315) 4.635 0.611 ( 4.624 0.000 -0.315) 4.635 0.713 ( -3.782 0.000 2.187) 4.369 0.713 ( 3.782 0.000 2.187) 4.369 0.777 ( -0.223 0.000 0.103) 0.245 0.777 ( 0.223 0.000 0.103) 0.245 0.824 ( -2.754 0.000 -0.211) 2.762 0.824 ( 2.754 0.000 -0.211) 2.762 0.841 ( -1.779 0.000 -0.693) 1.909 0.841 ( 1.779 0.000 -0.693) 1.909 0.906 ( -1.146 0.000 -0.203) 1.164 0.906 ( 1.146 0.000 -0.203) 1.164 0.934 ( -1.197 0.000 -0.773) 1.425 0.934 ( 1.197 0.000 -0.773) 1.425 0.987 ( -1.099 0.000 -0.387) 1.166 0.987 ( 1.099 0.000 -0.387) 1.166 1.096 ( -1.471 0.000 0.534) 1.565 1.096 ( 1.471 0.000 0.534) 1.565 1.199 ( -0.863 0.000 1.128) 1.421 1.199 ( 0.863 0.000 1.128) 1.421 1.223 ( -1.504 0.000 -0.137) 1.510 1.223 ( 1.504 0.000 -0.137) 1.510 1.300 ( -2.661 0.000 1.025) 2.852 1.300 ( 2.661 0.000 1.025) 2.852 1.341 ( -0.035 0.000 3.213) 3.213 1.341 ( 0.035 0.000 3.213) 3.213 1.360 ( -1.126 0.000 0.922) 1.455 1.360 ( 1.126 0.000 0.922) 1.455 1.387 ( -1.073 0.000 -1.547) 1.882 1.387 ( 1.073 0.000 -1.547) 1.882 1.518 ( -0.144 0.000 0.582) 0.600 1.518 ( 0.144 0.000 0.582) 0.600 1.564 ( -0.684 0.000 -0.502) 0.849 1.564 ( 0.684 0.000 -0.502) 0.849 1.655 ( -0.115 0.000 -0.639) 0.649 1.655 ( 0.115 0.000 -0.639) 0.649 1.676 ( -0.788 0.000 -2.656) 2.771 1.676 ( 0.788 0.000 -2.656) 2.771 1.781 ( -0.134 0.000 0.174) 0.220 1.781 ( 0.134 0.000 0.174) 0.220 1.856 ( -0.275 0.000 -0.823) 0.867 1.856 ( 0.275 0.000 -0.823) 0.867 1.916 ( -0.269 0.000 0.141) 0.304 1.916 ( 0.269 0.000 0.141) 0.304 1.941 ( -0.997 0.000 0.486) 1.109 1.941 ( 0.997 0.000 0.486) 1.109 2.024 ( -0.540 0.000 -0.616) 0.819 2.024 ( 0.540 0.000 -0.616) 0.819 2.233 ( -0.898 0.000 0.451) 1.005 2.233 ( 0.898 0.000 0.451) 1.005 2.368 ( -0.398 0.000 -0.211) 0.450 2.368 ( 0.398 0.000 -0.211) 0.450 2.491 ( -1.835 0.000 1.458) 2.344 2.491 ( 1.835 0.000 1.458) 2.344 2.521 ( -1.036 0.000 -0.955) 1.409 2.521 ( 1.036 0.000 -0.955) 1.409 2.544 ( -1.602 0.000 -0.796) 1.789 2.544 ( 1.602 0.000 -0.796) 1.789 3.395 ( -0.214 0.000 -0.029) 0.216 3.395 ( 0.214 0.000 -0.029) 0.216 3.496 ( -0.370 0.000 -0.174) 0.409 3.496 ( 0.370 0.000 -0.174) 0.409 3.548 ( -0.025 0.000 0.095) 0.098 3.548 ( 0.025 0.000 0.095) 0.098 4.239 ( -0.249 0.000 0.090) 0.265 4.239 ( 0.249 0.000 0.090) 0.265 4.372 ( -0.279 0.000 -0.916) 0.958 4.372 ( 0.279 0.000 -0.916) 0.958 4.624 ( -0.371 0.000 0.630) 0.731 4.624 ( 0.371 0.000 0.630) 0.731 4.801 ( -0.313 0.000 -0.325) 0.451 4.801 ( 0.313 0.000 -0.325) 0.451 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 -0.160 8.359) 8.361 0.552 ( 0.000 3.345 8.109) 8.771 0.639 ( 0.000 -0.829 -5.094) 5.161 0.685 ( 0.000 1.072 -3.123) 3.301 0.753 ( 0.000 0.989 2.121) 2.340 0.767 ( 0.000 -2.483 -0.315) 2.503 0.836 ( 0.000 2.006 2.134) 2.929 0.853 ( 0.000 -0.957 -0.236) 0.986 0.882 ( 0.000 -0.813 1.214) 1.461 0.900 ( 0.000 -0.121 3.300) 3.302 0.911 ( 0.000 -0.704 -1.420) 1.585 0.960 ( 0.000 1.267 -0.085) 1.270 0.982 ( 0.000 -3.859 2.432) 4.561 1.004 ( 0.000 -0.102 2.491) 2.493 1.015 ( 0.000 -2.617 -1.056) 2.822 1.079 ( 0.000 1.865 3.056) 3.580 1.087 ( 0.000 -0.426 -3.587) 3.612 1.117 ( 0.000 3.294 0.725) 3.373 1.128 ( 0.000 -0.211 -1.512) 1.527 1.171 ( 0.000 0.969 -3.831) 3.951 1.223 ( 0.000 3.807 1.240) 4.004 1.247 ( 0.000 1.306 -1.024) 1.660 1.265 ( 0.000 -0.823 4.625) 4.698 1.295 ( 0.000 1.810 0.498) 1.877 1.309 ( 0.000 2.518 -0.223) 2.528 1.358 ( 0.000 -1.833 -1.385) 2.298 1.368 ( 0.000 0.199 -2.157) 2.166 1.378 ( 0.000 -0.166 -1.611) 1.620 1.418 ( 0.000 -1.652 1.670) 2.349 1.456 ( 0.000 1.283 0.936) 1.588 1.478 ( 0.000 -1.905 -3.865) 4.309 1.480 ( 0.000 -0.166 -1.466) 1.475 1.506 ( 0.000 -0.447 -0.435) 0.624 1.520 ( 0.000 -0.038 -2.296) 2.296 1.635 ( 0.000 1.852 0.982) 2.096 1.664 ( 0.000 0.888 -1.513) 1.755 1.699 ( 0.000 0.046 2.440) 2.440 1.741 ( 0.000 0.383 -1.370) 1.422 1.776 ( 0.000 2.311 0.173) 2.317 1.785 ( 0.000 1.706 -0.615) 1.813 1.813 ( 0.000 0.344 0.336) 0.481 1.820 ( 0.000 0.317 -0.392) 0.504 1.943 ( 0.000 -0.540 3.044) 3.092 1.956 ( 0.000 -0.534 1.129) 1.249 1.972 ( 0.000 -0.088 0.568) 0.575 2.013 ( 0.000 0.018 -2.616) 2.616 2.200 ( 0.000 -0.642 3.029) 3.096 2.261 ( 0.000 -1.076 -2.406) 2.635 2.305 ( 0.000 0.161 0.414) 0.444 2.308 ( 0.000 -0.109 0.026) 0.112 2.332 ( 0.000 -2.660 0.765) 2.768 2.334 ( 0.000 -0.445 0.389) 0.591 2.353 ( 0.000 -2.385 2.019) 3.125 2.378 ( 0.000 -1.392 -0.050) 1.393 2.411 ( 0.000 -2.143 1.819) 2.811 2.454 ( 0.000 -0.812 -2.518) 2.646 2.587 ( 0.000 1.289 -0.186) 1.303 2.601 ( 0.000 1.856 -1.548) 2.417 3.353 ( 0.000 0.146 0.939) 0.950 3.377 ( 0.000 -0.306 -1.191) 1.229 3.496 ( 0.000 0.143 0.930) 0.941 3.519 ( 0.000 -0.443 -1.066) 1.155 3.557 ( 0.000 0.328 0.380) 0.502 3.560 ( 0.000 0.355 0.049) 0.358 4.229 ( 0.000 0.222 0.557) 0.600 4.243 ( 0.000 -0.063 -0.660) 0.663 4.372 ( 0.000 0.066 -0.043) 0.079 4.372 ( 0.000 0.167 -0.085) 0.187 4.599 ( 0.000 0.111 0.896) 0.903 4.614 ( 0.000 -0.291 -0.382) 0.480 4.800 ( 0.000 -0.181 0.593) 0.620 4.815 ( 0.000 -0.409 -0.835) 0.930 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 1.351 1.688 7.676) 7.975 0.548 ( 1.155 2.139 6.806) 7.227 0.652 ( 1.243 -0.720 -4.353) 4.584 0.685 ( 0.403 0.773 -3.841) 3.938 0.771 ( 2.128 0.138 0.606) 2.217 0.789 ( -0.664 -0.721 -0.917) 1.343 0.824 ( 0.188 -1.666 0.993) 1.949 0.839 ( -1.338 -1.834 -0.682) 2.371 0.874 ( -1.358 -1.998 0.925) 2.587 0.902 ( -0.830 -0.704 -0.610) 1.247 0.912 ( 0.854 1.161 1.465) 2.055 0.969 ( -1.861 -2.371 1.730) 3.476 0.973 ( -1.556 0.112 1.817) 2.394 0.981 ( -0.261 -0.838 2.315) 2.476 1.009 ( -0.482 1.369 -0.037) 1.452 1.063 ( -2.613 1.428 0.215) 2.985 1.069 ( -0.269 1.087 0.903) 1.439 1.098 ( 0.718 0.042 -0.607) 0.942 1.145 ( 0.089 2.634 1.346) 2.959 1.201 ( 2.446 0.446 -2.186) 3.310 1.219 ( -0.112 0.311 0.253) 0.416 1.232 ( 0.667 2.829 0.134) 2.910 1.270 ( -0.544 0.943 1.264) 1.669 1.293 ( -0.246 0.965 1.583) 1.870 1.332 ( 1.695 1.250 -1.000) 2.331 1.352 ( -0.509 -0.925 0.263) 1.088 1.361 ( -0.470 -0.578 -1.662) 1.821 1.378 ( 0.019 0.904 -1.493) 1.745 1.427 ( 0.014 -0.712 -0.970) 1.204 1.458 ( 0.090 0.339 -1.018) 1.077 1.471 ( -1.005 -0.069 -0.196) 1.026 1.496 ( 0.592 -0.640 -1.276) 1.545 1.513 ( 1.748 -0.532 -0.933) 2.051 1.534 ( 2.023 -0.085 -1.476) 2.506 1.641 ( 0.530 1.398 0.544) 1.591 1.666 ( 0.013 0.373 -0.438) 0.576 1.684 ( -1.835 0.423 1.595) 2.468 1.731 ( -1.220 0.090 -1.890) 2.252 1.753 ( -0.145 1.461 -0.321) 1.503 1.794 ( 0.077 1.343 0.147) 1.353 1.815 ( 0.104 0.034 -0.232) 0.257 1.840 ( 1.300 0.449 0.207) 1.391 1.927 ( -0.954 -0.526 2.173) 2.431 1.949 ( -1.111 -0.641 0.256) 1.309 1.977 ( 0.598 -0.184 1.148) 1.307 2.014 ( -0.200 -0.067 -2.038) 2.049 2.158 ( -8.276 -0.916 1.587) 8.476 2.175 ( -6.412 -1.320 0.579) 6.572 2.202 ( -2.154 -0.695 1.651) 2.801 2.260 ( -1.214 -0.819 -1.670) 2.221 2.345 ( 0.972 0.049 0.304) 1.019 2.363 ( 0.710 1.082 -0.150) 1.302 2.402 ( 2.178 0.057 1.662) 2.740 2.433 ( 4.432 -3.240 0.812) 5.550 2.449 ( 1.178 -1.119 -2.204) 2.738 2.488 ( 2.963 -2.002 0.925) 3.693 2.573 ( -1.054 1.331 -0.014) 1.698 2.600 ( -0.428 1.091 -2.062) 2.372 3.362 ( 0.875 -0.005 0.493) 1.004 3.382 ( 0.483 -0.213 -0.803) 0.961 3.496 ( -0.038 0.146 0.781) 0.795 3.515 ( -0.358 -0.332 -0.955) 1.073 3.554 ( -0.236 0.252 0.255) 0.429 3.558 ( -0.262 0.271 0.143) 0.403 4.230 ( 0.080 0.135 0.486) 0.511 4.242 ( -0.086 -0.106 -0.612) 0.627 4.370 ( 0.020 0.138 -0.066) 0.154 4.378 ( 0.303 0.088 -0.478) 0.572 4.601 ( 0.278 -0.113 0.804) 0.858 4.618 ( 0.301 -0.395 -0.138) 0.516 4.798 ( -0.083 -0.093 0.449) 0.466 4.813 ( -0.245 -0.316 -0.770) 0.867 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 4.233 3.086 4.995) 7.239 0.607 ( 4.649 -0.191 3.566) 5.862 0.675 ( 0.829 1.018 -4.310) 4.506 0.714 ( 2.307 0.327 -1.639) 2.849 0.759 ( -1.159 -0.672 -0.154) 1.348 0.793 ( -0.789 0.665 -0.117) 1.039 0.816 ( -0.982 -0.530 0.717) 1.326 0.827 ( -1.627 -4.267 0.412) 4.585 0.845 ( -1.012 -1.638 -0.545) 2.001 0.871 ( -1.130 -1.599 -0.044) 1.959 0.904 ( -1.837 0.567 1.029) 2.181 0.918 ( -1.608 -1.788 -0.872) 2.558 0.933 ( -2.125 -0.860 -0.703) 2.398 0.966 ( -2.141 -0.024 -1.256) 2.482 0.975 ( -2.161 -0.704 -0.485) 2.324 1.002 ( -4.354 0.458 0.151) 4.381 1.111 ( 4.128 3.907 2.348) 6.150 1.133 ( 1.959 1.316 1.766) 2.947 1.176 ( 2.982 2.766 3.314) 5.246 1.209 ( 0.101 0.049 1.523) 1.527 1.239 ( 0.211 0.702 -0.171) 0.753 1.248 ( 0.342 2.249 0.307) 2.296 1.279 ( 1.167 0.807 0.263) 1.443 1.289 ( 1.243 -0.361 0.580) 1.418 1.340 ( -1.051 -1.024 0.989) 1.770 1.346 ( -0.231 0.798 -1.561) 1.769 1.359 ( 0.133 -0.206 -0.653) 0.697 1.383 ( -0.156 1.601 1.161) 1.984 1.399 ( -1.477 0.926 -0.562) 1.832 1.436 ( -1.114 1.656 -1.101) 2.280 1.492 ( 1.510 -1.122 -0.491) 1.944 1.510 ( 1.123 -0.334 -0.703) 1.366 1.544 ( 1.259 -0.325 -1.403) 1.913 1.573 ( 0.932 0.281 -0.249) 1.005 1.648 ( -0.520 -0.291 1.057) 1.213 1.653 ( 0.238 0.325 -0.397) 0.566 1.667 ( 0.120 0.303 -0.812) 0.875 1.708 ( -1.373 0.671 -1.934) 2.465 1.759 ( 0.695 0.099 -0.334) 0.778 1.789 ( -0.494 0.621 -0.105) 0.800 1.825 ( 0.865 -0.779 -0.088) 1.167 1.850 ( -0.170 -0.694 -0.214) 0.746 1.915 ( -0.349 -0.502 0.766) 0.980 1.931 ( -0.634 -0.326 0.327) 0.784 1.969 ( -2.289 -0.149 0.691) 2.395 1.999 ( -1.786 0.497 -0.932) 2.075 2.037 ( -3.824 0.201 0.744) 3.901 2.057 ( -3.854 -0.139 -0.462) 3.884 2.195 ( 0.375 -1.695 1.155) 2.085 2.237 ( -1.391 -1.350 -0.686) 2.056 2.358 ( 0.698 0.117 0.152) 0.723 2.375 ( 0.239 0.879 -0.406) 0.997 2.444 ( 2.183 -0.606 1.090) 2.514 2.470 ( 1.057 -1.877 -0.936) 2.349 2.499 ( 2.633 -0.766 0.251) 2.754 2.514 ( 0.278 -0.301 0.832) 0.927 2.554 ( -1.023 1.024 0.219) 1.464 2.584 ( -1.234 0.381 -2.100) 2.466 3.381 ( 1.034 -0.097 0.048) 1.040 3.392 ( 0.462 -0.090 -0.273) 0.544 3.495 ( -0.029 0.150 0.377) 0.407 3.506 ( -0.588 -0.086 -0.610) 0.852 3.550 ( -0.182 0.104 0.136) 0.250 3.552 ( -0.300 0.121 0.145) 0.354 4.232 ( 0.182 -0.061 0.262) 0.324 4.240 ( -0.171 -0.198 -0.396) 0.475 4.372 ( 0.162 0.248 -0.292) 0.416 4.380 ( -0.095 0.153 -0.797) 0.817 4.608 ( 0.438 -0.455 0.716) 0.955 4.620 ( -0.053 -0.585 0.265) 0.644 4.798 ( 0.065 0.035 0.084) 0.112 4.807 ( -0.352 -0.118 -0.589) 0.697 ======================= Grid point 80 (32/36) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -4.105 2.389 0.290) 4.758 0.640 ( 4.105 2.389 0.290) 4.758 0.705 ( -4.702 -0.619 1.522) 4.981 0.705 ( 4.702 -0.619 1.522) 4.981 0.767 ( -0.959 -0.877 0.100) 1.303 0.767 ( 0.959 -0.877 0.100) 1.303 0.801 ( -0.097 -1.656 -0.185) 1.669 0.801 ( 0.097 -1.656 -0.185) 1.669 0.841 ( -2.243 0.115 -0.490) 2.298 0.841 ( 2.243 0.115 -0.490) 2.298 0.902 ( -0.646 -0.419 -0.619) 0.988 0.902 ( 0.646 -0.419 -0.619) 0.988 0.933 ( -2.460 -1.860 -0.941) 3.224 0.933 ( 2.460 -1.860 -0.941) 3.224 0.946 ( -0.580 -0.383 -1.093) 1.295 0.946 ( 0.580 -0.383 -1.093) 1.295 1.149 ( -0.254 2.401 0.489) 2.463 1.149 ( 0.254 2.401 0.489) 2.463 1.221 ( -0.451 1.847 2.175) 2.889 1.221 ( 0.451 1.847 2.175) 2.889 1.238 ( -1.124 1.451 0.916) 2.051 1.238 ( 1.124 1.451 0.916) 2.051 1.306 ( -1.725 -0.668 1.957) 2.693 1.306 ( 1.725 -0.668 1.957) 2.693 1.329 ( -2.045 0.450 -0.483) 2.149 1.329 ( 2.045 0.450 -0.483) 2.149 1.361 ( -0.721 0.612 1.030) 1.398 1.361 ( 0.721 0.612 1.030) 1.398 1.414 ( -1.242 1.519 0.056) 1.963 1.414 ( 1.242 1.519 0.056) 1.963 1.517 ( -0.697 -0.169 -0.923) 1.169 1.517 ( 0.697 -0.169 -0.923) 1.169 1.562 ( -1.074 -0.112 -0.368) 1.141 1.562 ( 1.074 -0.112 -0.368) 1.141 1.654 ( -0.403 -0.442 0.298) 0.668 1.654 ( 0.403 -0.442 0.298) 0.668 1.680 ( -1.400 0.721 -2.263) 2.757 1.680 ( 1.400 0.721 -2.263) 2.757 1.776 ( -0.961 -0.358 -0.194) 1.044 1.776 ( 0.961 -0.358 -0.194) 1.044 1.841 ( -0.721 -1.346 -0.579) 1.633 1.841 ( 0.721 -1.346 -0.579) 1.633 1.916 ( -0.785 -0.118 0.184) 0.814 1.916 ( 0.785 -0.118 0.184) 0.814 1.950 ( -1.601 1.019 0.347) 1.930 1.950 ( 1.601 1.019 0.347) 1.930 2.024 ( -0.725 -0.182 -0.443) 0.869 2.024 ( 0.725 -0.182 -0.443) 0.869 2.211 ( -1.238 -1.745 0.216) 2.150 2.211 ( 1.238 -1.745 0.216) 2.150 2.371 ( -0.557 0.444 -0.199) 0.740 2.371 ( 0.557 0.444 -0.199) 0.740 2.474 ( -0.787 -1.705 0.492) 1.942 2.474 ( 0.787 -1.705 0.492) 1.942 2.520 ( -0.467 0.249 0.455) 0.698 2.520 ( 0.467 0.249 0.455) 0.698 2.556 ( -1.603 0.766 -1.182) 2.134 2.556 ( 1.603 0.766 -1.182) 2.134 3.394 ( -0.281 -0.063 -0.054) 0.293 3.394 ( 0.281 -0.063 -0.054) 0.293 3.497 ( -0.302 0.094 -0.134) 0.343 3.497 ( 0.302 0.094 -0.134) 0.343 3.548 ( -0.058 0.048 0.100) 0.126 3.548 ( 0.058 0.048 0.100) 0.126 4.236 ( -0.208 -0.206 -0.061) 0.299 4.236 ( 0.208 -0.206 -0.061) 0.299 4.376 ( -0.263 0.270 -0.643) 0.745 4.376 ( 0.263 0.270 -0.643) 0.745 4.616 ( -0.370 -0.627 0.566) 0.922 4.616 ( 0.370 -0.627 0.566) 0.922 4.801 ( -0.271 0.032 -0.302) 0.407 4.801 ( 0.271 0.032 -0.302) 0.407 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 3.398 3.292) 4.731 0.601 ( 0.000 -2.459 -2.304) 3.370 0.646 ( 0.000 4.393 3.486) 5.608 0.710 ( 0.000 0.640 -1.379) 1.520 0.727 ( 0.000 -0.910 0.847) 1.243 0.736 ( 0.000 -2.514 0.321) 2.534 0.834 ( 0.000 -0.505 0.607) 0.790 0.845 ( 0.000 -0.868 1.420) 1.665 0.864 ( 0.000 0.319 0.516) 0.607 0.896 ( 0.000 -0.583 -0.998) 1.155 0.897 ( 0.000 -1.030 0.161) 1.042 0.915 ( 0.000 -3.502 -0.838) 3.601 0.957 ( 0.000 2.130 3.002) 3.681 0.990 ( 0.000 -0.673 -0.546) 0.867 1.009 ( 0.000 0.704 0.486) 0.855 1.043 ( 0.000 -2.390 -1.895) 3.050 1.160 ( 0.000 4.085 2.493) 4.786 1.184 ( 0.000 2.873 0.236) 2.883 1.185 ( 0.000 2.872 -0.193) 2.879 1.192 ( 0.000 0.742 -0.612) 0.962 1.244 ( 0.000 -0.657 2.888) 2.962 1.276 ( 0.000 1.522 0.996) 1.819 1.288 ( 0.000 2.191 0.924) 2.378 1.293 ( 0.000 -3.447 0.773) 3.533 1.323 ( 0.000 -0.150 0.262) 0.301 1.341 ( 0.000 -2.763 2.233) 3.553 1.368 ( 0.000 2.243 -3.313) 4.000 1.374 ( 0.000 0.497 -1.225) 1.321 1.389 ( 0.000 -0.789 -0.962) 1.244 1.423 ( 0.000 -2.807 -3.964) 4.857 1.479 ( 0.000 0.105 -0.291) 0.309 1.480 ( 0.000 0.360 -0.550) 0.657 1.502 ( 0.000 0.426 0.037) 0.427 1.515 ( 0.000 -0.464 -1.661) 1.725 1.670 ( 0.000 1.113 0.493) 1.217 1.679 ( 0.000 0.251 -0.412) 0.482 1.714 ( 0.000 1.092 0.892) 1.411 1.736 ( 0.000 -0.862 -0.983) 1.307 1.814 ( 0.000 1.230 0.511) 1.332 1.823 ( 0.000 0.991 0.164) 1.005 1.838 ( 0.000 1.378 0.588) 1.498 1.839 ( 0.000 1.081 -0.107) 1.087 1.933 ( 0.000 -0.096 1.961) 1.963 1.940 ( 0.000 -0.739 0.745) 1.049 1.971 ( 0.000 0.421 0.841) 0.940 2.000 ( 0.000 -1.484 -1.228) 1.926 2.191 ( 0.000 0.319 2.584) 2.604 2.236 ( 0.000 -3.583 1.280) 3.805 2.244 ( 0.000 -0.518 -2.085) 2.149 2.256 ( 0.000 -1.871 -0.463) 1.927 2.324 ( 0.000 0.368 0.601) 0.705 2.331 ( 0.000 -0.148 0.521) 0.542 2.347 ( 0.000 0.615 -0.134) 0.630 2.361 ( 0.000 -0.615 -0.763) 0.980 2.406 ( 0.000 0.859 0.900) 1.244 2.431 ( 0.000 -1.227 -1.337) 1.814 2.611 ( 0.000 0.800 -0.330) 0.866 2.619 ( 0.000 0.083 -1.135) 1.138 3.358 ( 0.000 0.302 0.331) 0.448 3.367 ( 0.000 -0.527 -0.503) 0.729 3.501 ( 0.000 0.316 0.187) 0.367 3.509 ( 0.000 -0.405 -0.513) 0.654 3.563 ( 0.000 0.242 0.377) 0.448 3.565 ( 0.000 0.078 0.200) 0.214 4.235 ( 0.000 0.297 0.180) 0.348 4.241 ( 0.000 -0.169 -0.284) 0.330 4.373 ( 0.000 0.047 -0.052) 0.070 4.373 ( 0.000 -0.001 -0.130) 0.130 4.602 ( 0.000 0.190 0.665) 0.692 4.607 ( 0.000 -0.282 0.262) 0.385 4.799 ( 0.000 0.163 0.046) 0.170 4.806 ( 0.000 -0.423 -0.537) 0.683 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 3.323 3.561 2.972) 5.706 0.627 ( 2.283 -1.040 0.378) 2.537 0.627 ( -0.860 3.621 1.922) 4.189 0.696 ( -0.461 0.021 -0.373) 0.593 0.736 ( 0.100 -3.068 -0.137) 3.073 0.752 ( 1.519 -2.798 0.490) 3.221 0.803 ( -2.443 0.739 -1.372) 2.898 0.820 ( -1.404 -0.027 -1.060) 1.759 0.853 ( -1.469 0.102 1.018) 1.790 0.882 ( -1.382 -1.542 0.289) 2.091 0.901 ( -0.030 -1.736 -0.139) 1.742 0.905 ( -0.764 -1.370 -0.848) 1.783 0.971 ( -0.937 0.721 -0.053) 1.184 0.985 ( -0.367 -0.399 0.333) 0.636 1.035 ( 0.501 0.878 -0.021) 1.011 1.052 ( -0.175 -0.793 -0.250) 0.850 1.130 ( -0.574 2.668 2.172) 3.488 1.148 ( -0.418 3.314 0.945) 3.471 1.182 ( -0.263 -1.193 1.011) 1.586 1.202 ( -0.435 0.668 -0.202) 0.823 1.241 ( 1.018 2.110 2.719) 3.589 1.278 ( -0.082 0.632 -0.404) 0.755 1.292 ( -0.906 0.977 0.580) 1.453 1.312 ( 0.808 -0.015 0.086) 0.812 1.320 ( 0.056 -0.780 2.515) 2.634 1.340 ( 0.685 -1.434 2.301) 2.797 1.359 ( 0.248 1.348 -1.422) 1.975 1.385 ( 1.093 -0.583 -1.610) 2.031 1.415 ( 1.976 0.275 -3.012) 3.613 1.446 ( 1.887 -1.996 -4.370) 5.162 1.477 ( -1.323 0.569 0.266) 1.465 1.483 ( -0.225 0.148 0.236) 0.359 1.511 ( 1.338 0.388 -0.225) 1.411 1.527 ( 2.179 -0.666 -0.833) 2.426 1.665 ( -0.576 0.656 0.015) 0.874 1.670 ( -1.009 0.044 0.704) 1.231 1.705 ( -0.911 1.422 -0.018) 1.689 1.730 ( -0.407 -0.567 -0.774) 1.042 1.798 ( -1.584 2.137 0.391) 2.688 1.818 ( -0.051 1.000 0.092) 1.006 1.828 ( -1.007 0.635 -0.568) 1.319 1.837 ( -0.670 -0.963 0.510) 1.279 1.926 ( -0.461 0.763 1.548) 1.786 1.938 ( -0.508 -0.216 0.300) 0.628 1.969 ( 0.099 -0.194 1.269) 1.288 1.996 ( -0.572 -1.856 -0.609) 2.036 2.127 ( -5.610 -0.678 1.139) 5.764 2.144 ( -6.218 -1.701 -0.203) 6.450 2.206 ( -1.956 1.232 -0.369) 2.341 2.238 ( -1.611 -1.345 -0.805) 2.247 2.345 ( 1.151 0.203 0.129) 1.176 2.361 ( 2.621 -1.341 -0.053) 2.945 2.403 ( 2.114 0.669 0.721) 2.331 2.408 ( 1.006 0.341 0.825) 1.345 2.431 ( 4.088 -0.314 -0.624) 4.147 2.450 ( 2.942 -1.554 -0.243) 3.336 2.597 ( -1.237 0.891 -0.385) 1.572 2.609 ( -1.065 -0.160 -1.203) 1.614 3.364 ( 0.727 0.277 0.096) 0.784 3.373 ( 0.645 -0.495 -0.315) 0.872 3.501 ( -0.066 0.290 0.159) 0.337 3.508 ( -0.163 -0.347 -0.464) 0.602 3.560 ( -0.359 0.211 0.288) 0.507 3.562 ( -0.378 0.053 0.221) 0.441 4.234 ( -0.111 0.236 0.105) 0.282 4.239 ( -0.168 -0.191 -0.318) 0.407 4.374 ( 0.172 0.196 -0.081) 0.273 4.377 ( 0.281 -0.106 -0.197) 0.360 4.601 ( -0.043 0.148 0.554) 0.575 4.608 ( 0.023 -0.437 0.367) 0.571 4.799 ( 0.022 0.179 -0.022) 0.182 4.805 ( -0.052 -0.354 -0.482) 0.600 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 1.705 2.917 2.946) 4.483 0.633 ( 3.975 3.113 2.015) 5.436 0.687 ( 3.482 -0.718 -0.344) 3.572 0.703 ( 1.272 -2.087 0.581) 2.513 0.734 ( -0.676 -1.394 -0.017) 1.549 0.753 ( -0.547 -1.065 -1.121) 1.640 0.799 ( -2.252 0.235 0.061) 2.265 0.805 ( 1.072 -0.959 -1.449) 2.042 0.821 ( 0.311 -0.217 -0.686) 0.784 0.839 ( -2.439 -1.273 -0.527) 2.801 0.881 ( -1.109 -0.497 -0.568) 1.342 0.898 ( -0.880 -1.304 -0.178) 1.583 0.934 ( -2.553 1.031 -0.475) 2.794 0.953 ( -2.581 -0.640 -1.718) 3.166 0.989 ( -3.674 0.812 -1.119) 3.925 1.002 ( -4.247 -0.393 -0.675) 4.318 1.154 ( 1.754 1.452 1.949) 2.997 1.181 ( -0.256 0.189 0.557) 0.641 1.203 ( 4.052 1.117 2.597) 4.940 1.226 ( 3.079 0.551 0.841) 3.239 1.251 ( -0.344 0.641 2.980) 3.067 1.264 ( -0.267 -0.322 2.213) 2.252 1.297 ( 0.113 0.580 -0.477) 0.759 1.311 ( -0.645 0.740 0.428) 1.071 1.322 ( 1.163 0.337 1.310) 1.784 1.350 ( -0.038 -0.945 0.666) 1.157 1.378 ( 1.215 2.162 -0.890) 2.635 1.410 ( 1.156 -0.095 -0.659) 1.334 1.429 ( -1.306 2.281 0.328) 2.649 1.458 ( -1.395 0.170 -0.187) 1.418 1.471 ( 1.678 -0.632 -1.848) 2.574 1.489 ( 2.046 -1.821 -3.082) 4.123 1.544 ( 1.703 0.951 -0.041) 1.950 1.570 ( 1.650 -0.792 0.323) 1.859 1.642 ( -1.490 0.171 0.255) 1.522 1.651 ( -0.768 -0.359 0.019) 0.848 1.694 ( -0.029 1.801 -0.323) 1.830 1.720 ( -0.738 -0.130 -0.682) 1.013 1.773 ( -1.007 0.976 -0.325) 1.440 1.793 ( -1.984 -0.406 -0.571) 2.104 1.814 ( -0.630 -0.256 0.330) 0.756 1.825 ( -0.778 -1.035 -0.670) 1.458 1.916 ( -0.545 0.598 0.571) 0.990 1.928 ( -0.719 -0.116 0.187) 0.752 1.964 ( -0.446 0.269 1.058) 1.180 1.992 ( 0.465 -1.402 0.213) 1.492 2.039 ( -3.817 0.136 -0.079) 3.820 2.048 ( -3.418 -0.559 -0.526) 3.504 2.178 ( -1.003 0.465 -0.175) 1.119 2.204 ( -1.907 -1.537 -0.534) 2.507 2.370 ( 1.359 1.082 -0.020) 1.737 2.397 ( 0.617 0.516 -0.134) 0.816 2.412 ( 0.980 -1.466 0.055) 1.765 2.431 ( 0.496 -1.408 0.125) 1.498 2.496 ( 2.734 0.340 0.431) 2.788 2.508 ( 2.111 -0.528 1.060) 2.420 2.574 ( -0.985 0.831 -0.612) 1.427 2.586 ( -1.190 -0.218 -1.475) 1.908 3.382 ( 0.960 0.164 -0.095) 0.979 3.387 ( 0.690 -0.292 -0.135) 0.761 3.499 ( -0.102 0.204 0.080) 0.242 3.503 ( -0.303 -0.170 -0.292) 0.454 3.552 ( -0.337 0.116 0.161) 0.391 3.554 ( -0.394 0.018 0.172) 0.431 4.232 ( -0.074 0.061 -0.085) 0.128 4.235 ( -0.213 -0.197 -0.344) 0.450 4.378 ( 0.224 0.271 -0.137) 0.377 4.381 ( 0.110 -0.030 -0.278) 0.300 4.601 ( 0.064 -0.078 0.466) 0.477 4.607 ( -0.140 -0.542 0.426) 0.704 4.800 ( 0.070 0.152 -0.151) 0.226 4.804 ( -0.103 -0.180 -0.374) 0.428 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.480 0.088 1.198) 1.907 0.676 ( 1.480 0.088 1.198) 1.907 0.712 ( -0.948 1.909 0.965) 2.339 0.712 ( 0.948 1.909 0.965) 2.339 0.745 ( -1.177 -1.029 0.013) 1.564 0.745 ( 1.177 -1.029 0.013) 1.564 0.770 ( -1.781 -0.997 -0.376) 2.076 0.770 ( 1.781 -0.997 -0.376) 2.076 0.846 ( -0.239 0.300 0.194) 0.430 0.846 ( 0.239 0.300 0.194) 0.430 0.875 ( -0.988 -1.483 -1.304) 2.208 0.875 ( 0.988 -1.483 -1.304) 2.208 0.912 ( -1.293 0.104 -2.469) 2.789 0.912 ( 1.293 0.104 -2.469) 2.789 0.947 ( -0.220 -0.104 -1.078) 1.105 0.947 ( 0.220 -0.104 -1.078) 1.105 1.174 ( -0.520 0.470 1.056) 1.267 1.174 ( 0.520 0.470 1.056) 1.267 1.240 ( -0.405 0.110 2.282) 2.321 1.240 ( 0.405 0.110 2.282) 2.321 1.278 ( -0.563 -0.725 0.897) 1.284 1.278 ( 0.563 -0.725 0.897) 1.284 1.292 ( -1.044 2.080 2.263) 3.246 1.292 ( 1.044 2.080 2.263) 3.246 1.342 ( -0.780 -0.133 -0.343) 0.862 1.342 ( 0.780 -0.133 -0.343) 0.862 1.400 ( -1.457 2.540 0.576) 2.984 1.400 ( 1.457 2.540 0.576) 2.984 1.431 ( -1.261 -0.121 0.254) 1.292 1.431 ( 1.261 -0.121 0.254) 1.292 1.505 ( -0.811 -0.972 -2.469) 2.774 1.505 ( 0.811 -0.972 -2.469) 2.774 1.570 ( -1.171 0.888 0.449) 1.537 1.570 ( 1.171 0.888 0.449) 1.537 1.638 ( -0.674 -0.828 0.061) 1.070 1.638 ( 0.674 -0.828 0.061) 1.070 1.704 ( -0.904 1.025 -0.814) 1.591 1.704 ( 0.904 1.025 -0.814) 1.591 1.768 ( -0.676 -0.387 -1.069) 1.322 1.768 ( 0.676 -0.387 -1.069) 1.322 1.809 ( -0.520 -1.139 -0.092) 1.255 1.809 ( 0.520 -1.139 -0.092) 1.255 1.913 ( -0.374 -0.062 0.157) 0.411 1.913 ( 0.374 -0.062 0.157) 0.411 1.980 ( -1.897 1.516 0.282) 2.445 1.980 ( 1.897 1.516 0.282) 2.445 2.011 ( -1.062 -1.003 -0.098) 1.464 2.011 ( 1.062 -1.003 -0.098) 1.464 2.176 ( -0.819 -1.079 -0.315) 1.391 2.176 ( 0.819 -1.079 -0.315) 1.391 2.391 ( -0.859 1.417 -0.129) 1.662 2.391 ( 0.859 1.417 -0.129) 1.662 2.430 ( -0.589 -2.076 -0.023) 2.158 2.430 ( 0.589 -2.076 -0.023) 2.158 2.523 ( -0.319 0.014 1.241) 1.281 2.523 ( 0.319 0.014 1.241) 1.281 2.570 ( -0.517 0.420 -1.380) 1.532 2.570 ( 0.517 0.420 -1.380) 1.532 3.393 ( -0.155 -0.028 -0.100) 0.187 3.393 ( 0.155 -0.028 -0.100) 0.187 3.499 ( -0.117 0.047 -0.068) 0.144 3.499 ( 0.117 0.047 -0.068) 0.144 3.549 ( -0.031 0.030 0.109) 0.118 3.549 ( 0.031 0.030 0.109) 0.118 4.232 ( -0.083 -0.115 -0.269) 0.304 4.232 ( 0.083 -0.115 -0.269) 0.304 4.381 ( -0.110 0.168 -0.230) 0.306 4.381 ( 0.110 0.168 -0.230) 0.306 4.604 ( -0.167 -0.379 0.435) 0.601 4.604 ( 0.167 -0.379 0.435) 0.601 4.802 ( -0.110 0.019 -0.267) 0.289 4.802 ( 0.110 0.019 -0.267) 0.289 =================== 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 3/10800 10.0 15.782 10.624 12.248 0.000 0.000 -0.000 3/10800 20.0 3.614 2.516 2.778 0.000 0.000 -0.000 3/10800 30.0 1.936 1.361 1.478 0.000 0.000 -0.000 3/10800 40.0 1.333 0.937 1.012 0.000 0.000 -0.000 3/10800 50.0 1.022 0.719 0.773 0.000 0.000 -0.000 3/10800 60.0 0.832 0.584 0.627 0.000 0.000 -0.000 3/10800 70.0 0.702 0.493 0.529 0.000 0.000 -0.000 3/10800 80.0 0.609 0.427 0.458 0.000 0.000 -0.000 3/10800 90.0 0.537 0.377 0.404 0.000 0.000 -0.000 3/10800 100.0 0.481 0.338 0.362 0.000 0.000 -0.000 3/10800 110.0 0.436 0.306 0.328 0.000 0.000 -0.000 3/10800 120.0 0.398 0.279 0.299 0.000 0.000 -0.000 3/10800 130.0 0.367 0.257 0.276 0.000 0.000 -0.000 3/10800 140.0 0.340 0.239 0.255 0.000 0.000 -0.000 3/10800 150.0 0.317 0.222 0.238 0.000 0.000 -0.000 3/10800 160.0 0.297 0.208 0.223 0.000 0.000 -0.000 3/10800 170.0 0.279 0.196 0.210 0.000 0.000 -0.000 3/10800 180.0 0.263 0.185 0.198 0.000 0.000 -0.000 3/10800 190.0 0.249 0.175 0.187 0.000 0.000 -0.000 3/10800 200.0 0.237 0.166 0.178 0.000 0.000 -0.000 3/10800 210.0 0.225 0.158 0.169 0.000 0.000 -0.000 3/10800 220.0 0.215 0.151 0.161 0.000 0.000 -0.000 3/10800 230.0 0.205 0.144 0.154 0.000 0.000 -0.000 3/10800 240.0 0.197 0.138 0.148 0.000 0.000 -0.000 3/10800 250.0 0.189 0.133 0.142 0.000 0.000 -0.000 3/10800 260.0 0.182 0.127 0.136 0.000 0.000 -0.000 3/10800 270.0 0.175 0.123 0.131 0.000 0.000 -0.000 3/10800 280.0 0.169 0.118 0.127 0.000 0.000 -0.000 3/10800 290.0 0.163 0.114 0.122 0.000 0.000 -0.000 3/10800 300.0 0.157 0.110 0.118 0.000 0.000 -0.000 3/10800 310.0 0.152 0.107 0.114 0.000 0.000 -0.000 3/10800 320.0 0.147 0.103 0.111 0.000 0.000 -0.000 3/10800 330.0 0.143 0.100 0.107 0.000 0.000 -0.000 3/10800 340.0 0.139 0.097 0.104 0.000 0.000 -0.000 3/10800 350.0 0.135 0.095 0.101 0.000 0.000 -0.000 3/10800 360.0 0.131 0.092 0.098 0.000 0.000 -0.000 3/10800 370.0 0.127 0.089 0.096 0.000 0.000 -0.000 3/10800 380.0 0.124 0.087 0.093 0.000 0.000 -0.000 3/10800 390.0 0.121 0.085 0.091 0.000 0.000 -0.000 3/10800 400.0 0.118 0.083 0.088 0.000 0.000 -0.000 3/10800 410.0 0.115 0.081 0.086 0.000 0.000 -0.000 3/10800 420.0 0.112 0.079 0.084 0.000 0.000 -0.000 3/10800 430.0 0.110 0.077 0.082 0.000 0.000 -0.000 3/10800 440.0 0.107 0.075 0.080 0.000 0.000 -0.000 3/10800 450.0 0.105 0.073 0.079 0.000 0.000 -0.000 3/10800 460.0 0.102 0.072 0.077 0.000 0.000 -0.000 3/10800 470.0 0.100 0.070 0.075 0.000 0.000 -0.000 3/10800 480.0 0.098 0.069 0.074 0.000 0.000 -0.000 3/10800 490.0 0.096 0.067 0.072 0.000 0.000 -0.000 3/10800 500.0 0.094 0.066 0.071 0.000 0.000 -0.000 3/10800 510.0 0.092 0.065 0.069 0.000 0.000 -0.000 3/10800 520.0 0.091 0.064 0.068 0.000 0.000 -0.000 3/10800 530.0 0.089 0.062 0.067 0.000 0.000 -0.000 3/10800 540.0 0.087 0.061 0.066 0.000 0.000 -0.000 3/10800 550.0 0.086 0.060 0.064 0.000 0.000 -0.000 3/10800 560.0 0.084 0.059 0.063 0.000 0.000 -0.000 3/10800 570.0 0.083 0.058 0.062 0.000 0.000 -0.000 3/10800 580.0 0.081 0.057 0.061 0.000 0.000 -0.000 3/10800 590.0 0.080 0.056 0.060 0.000 0.000 -0.000 3/10800 600.0 0.078 0.055 0.059 0.000 0.000 -0.000 3/10800 610.0 0.077 0.054 0.058 0.000 0.000 -0.000 3/10800 620.0 0.076 0.053 0.057 0.000 0.000 -0.000 3/10800 630.0 0.075 0.052 0.056 0.000 0.000 -0.000 3/10800 640.0 0.074 0.052 0.055 0.000 0.000 -0.000 3/10800 650.0 0.072 0.051 0.054 0.000 0.000 -0.000 3/10800 660.0 0.071 0.050 0.054 0.000 0.000 -0.000 3/10800 670.0 0.070 0.049 0.053 0.000 0.000 -0.000 3/10800 680.0 0.069 0.049 0.052 0.000 0.000 -0.000 3/10800 690.0 0.068 0.048 0.051 0.000 0.000 -0.000 3/10800 700.0 0.067 0.047 0.051 0.000 0.000 -0.000 3/10800 710.0 0.066 0.047 0.050 0.000 0.000 -0.000 3/10800 720.0 0.065 0.046 0.049 0.000 0.000 -0.000 3/10800 730.0 0.065 0.045 0.048 0.000 0.000 -0.000 3/10800 740.0 0.064 0.045 0.048 0.000 0.000 -0.000 3/10800 750.0 0.063 0.044 0.047 0.000 0.000 -0.000 3/10800 760.0 0.062 0.043 0.047 0.000 0.000 -0.000 3/10800 770.0 0.061 0.043 0.046 0.000 0.000 -0.000 3/10800 780.0 0.060 0.042 0.045 0.000 0.000 -0.000 3/10800 790.0 0.060 0.042 0.045 0.000 0.000 -0.000 3/10800 800.0 0.059 0.041 0.044 0.000 0.000 -0.000 3/10800 810.0 0.058 0.041 0.044 0.000 0.000 -0.000 3/10800 820.0 0.057 0.040 0.043 0.000 0.000 -0.000 3/10800 830.0 0.057 0.040 0.043 0.000 0.000 -0.000 3/10800 840.0 0.056 0.039 0.042 0.000 0.000 -0.000 3/10800 850.0 0.055 0.039 0.042 0.000 0.000 -0.000 3/10800 860.0 0.055 0.038 0.041 0.000 0.000 -0.000 3/10800 870.0 0.054 0.038 0.041 0.000 0.000 -0.000 3/10800 880.0 0.054 0.038 0.040 0.000 0.000 -0.000 3/10800 890.0 0.053 0.037 0.040 0.000 0.000 -0.000 3/10800 900.0 0.052 0.037 0.039 0.000 0.000 -0.000 3/10800 910.0 0.052 0.036 0.039 0.000 0.000 -0.000 3/10800 920.0 0.051 0.036 0.038 0.000 0.000 -0.000 3/10800 930.0 0.051 0.036 0.038 0.000 0.000 -0.000 3/10800 940.0 0.050 0.035 0.038 0.000 0.000 -0.000 3/10800 950.0 0.050 0.035 0.037 0.000 0.000 -0.000 3/10800 960.0 0.049 0.034 0.037 0.000 0.000 -0.000 3/10800 970.0 0.049 0.034 0.036 0.000 0.000 -0.000 3/10800 980.0 0.048 0.034 0.036 0.000 0.000 -0.000 3/10800 990.0 0.048 0.033 0.036 0.000 0.000 -0.000 3/10800 1000.0 0.047 0.033 0.035 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m655.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:24:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|