----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:34:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.457098770000000 Atomic positions (fractional): *1 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 2 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 *3 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 4 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 5 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 6 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 7 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 8 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 *9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 10 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 *11 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 12 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 13 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 14 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 *15 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 *16 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 *17 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 18 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 19 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 20 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 21 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 22 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 23 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 24 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 25 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 26 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.457098770000000 Atomic positions (fractional): *1 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 > 1 2 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 > 2 *3 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 > 3 4 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 > 4 5 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 > 5 6 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 > 6 7 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 > 7 8 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 > 8 *9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 9 10 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 10 *11 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 > 11 12 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 > 12 13 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 > 13 14 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 > 14 *15 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 > 15 *16 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 > 16 *17 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 > 17 18 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 > 18 19 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 > 19 20 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 > 20 21 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 > 21 22 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 > 22 23 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 > 23 24 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 > 24 25 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 > 25 26 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.371296310000000 Atomic positions (fractional): *1 Li 0.83164720260408 0.95067591782605 0.16666666666667 6.941 > 1 2 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 > 1 3 Li 0.83164720260408 0.95067591782605 0.83333333333333 6.941 > 1 4 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 > 2 5 Li 0.33164720260408 0.54932408217395 0.33333333333333 6.941 > 2 6 Li 0.33164720260408 0.54932408217395 0.66666666666667 6.941 > 2 *7 Li 0.48626598378525 0.69881577158599 0.16666666666667 6.941 > 3 8 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 > 3 9 Li 0.48626598378525 0.69881577158599 0.83333333333333 6.941 > 3 10 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 > 4 11 Li 0.01373401621475 0.19881577158599 0.33333333333333 6.941 > 4 12 Li 0.01373401621475 0.19881577158599 0.66666666666667 6.941 > 4 13 Li 0.51373401621475 0.30118422841401 0.16666666666667 6.941 > 5 14 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 > 5 15 Li 0.51373401621475 0.30118422841401 0.83333333333333 6.941 > 5 16 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 > 6 17 Li 0.66835279739592 0.45067591782605 0.33333333333333 6.941 > 6 18 Li 0.66835279739592 0.45067591782605 0.66666666666667 6.941 > 6 19 Li 0.16835279739592 0.04932408217395 0.16666666666667 6.941 > 7 20 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 > 7 21 Li 0.16835279739592 0.04932408217395 0.83333333333333 6.941 > 7 22 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 > 8 23 Li 0.98626598378525 0.80118422841401 0.33333333333333 6.941 > 8 24 Li 0.98626598378525 0.80118422841401 0.66666666666667 6.941 > 8 *25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 9 26 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 9 27 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 9 28 Ca 0.00000000000000 0.50000000000000 0.16666666666667 40.078 > 10 29 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 10 30 Ca 0.00000000000000 0.50000000000000 0.83333333333333 40.078 > 10 *31 B 0.77307083093145 0.20873488608071 0.16666666666667 10.811 > 11 32 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 > 11 33 B 0.77307083093145 0.20873488608071 0.83333333333333 10.811 > 11 34 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 > 12 35 B 0.72692916906855 0.70873488608071 0.33333333333333 10.811 > 12 36 B 0.72692916906855 0.70873488608071 0.66666666666667 10.811 > 12 37 B 0.22692916906855 0.79126511391929 0.16666666666667 10.811 > 13 38 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 > 13 39 B 0.22692916906855 0.79126511391929 0.83333333333333 10.811 > 13 40 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 > 14 41 B 0.27307083093145 0.29126511391929 0.33333333333333 10.811 > 14 42 B 0.27307083093145 0.29126511391929 0.66666666666667 10.811 > 14 *43 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 > 15 44 O 0.56958391195832 0.64819587846488 0.33333333333333 15.999 > 15 45 O 0.56958391195832 0.64819587846488 0.66666666666667 15.999 > 15 *46 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 > 16 47 O 0.24851788386180 0.14200722969434 0.33333333333333 15.999 > 16 48 O 0.24851788386180 0.14200722969434 0.66666666666667 15.999 > 16 *49 O 0.36556950635293 0.88237183233440 0.16666666666667 15.999 > 17 50 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 > 17 51 O 0.36556950635293 0.88237183233440 0.83333333333333 15.999 > 17 52 O 0.74851788386180 0.35799277030566 0.16666666666667 15.999 > 18 53 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 > 18 54 O 0.74851788386180 0.35799277030566 0.83333333333333 15.999 > 18 55 O 0.25148211613820 0.64200722969434 0.16666666666667 15.999 > 19 56 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 > 19 57 O 0.25148211613820 0.64200722969434 0.83333333333333 15.999 > 19 58 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 > 20 59 O 0.86556950635293 0.61762816766560 0.33333333333333 15.999 > 20 60 O 0.86556950635293 0.61762816766560 0.66666666666667 15.999 > 20 61 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 > 21 62 O 0.13443049364707 0.38237183233440 0.33333333333333 15.999 > 21 63 O 0.13443049364707 0.38237183233440 0.66666666666667 15.999 > 21 64 O 0.93041608804168 0.14819587846488 0.16666666666667 15.999 > 22 65 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 > 22 66 O 0.93041608804168 0.14819587846488 0.83333333333333 15.999 > 22 67 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 > 23 68 O 0.75148211613820 0.85799277030566 0.33333333333333 15.999 > 23 69 O 0.75148211613820 0.85799277030566 0.66666666666667 15.999 > 23 70 O 0.06958391195832 0.85180412153512 0.16666666666667 15.999 > 24 71 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 > 24 72 O 0.06958391195832 0.85180412153512 0.83333333333333 15.999 > 24 73 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 > 25 74 O 0.43041608804168 0.35180412153512 0.33333333333333 15.999 > 25 75 O 0.43041608804168 0.35180412153512 0.66666666666667 15.999 > 25 76 O 0.63443049364707 0.11762816766560 0.16666666666667 15.999 > 26 77 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 > 26 78 O 0.63443049364707 0.11762816766560 0.83333333333333 15.999 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9230911 0.0000000 0.0000000 0.0000000 2.8488533 0.0000000 0.0000000 0.0000000 2.5708999 -------------------------- Born effective charges -------------------------- 1 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 2 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 3 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 4 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 5 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 6 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 7 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 8 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 9 Ca 2.3996420 0.0649742 0.0000000 -0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 10 Ca 2.3996420 -0.0649742 0.0000000 0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 11 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 12 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 13 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 14 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 15 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 16 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 17 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 18 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 19 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 20 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 21 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 22 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 23 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 24 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 25 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 26 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 9321/9321 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1264 Number of blocks in projector: 1264 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: 340 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1264, 1229), data: False |-- (168, 168), data: True |-- (168, 168), data: True |-- (196, 189), data: True |-- (196, 189), data: True |-- (196, 189), data: True |-- (340, 326), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.082 Solver_block: 200 / 400 - Time: 1.110 Solver_block: 300 / 400 - Time: 1.173 Solver_block: 400 / 400 - Time: 1.630 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.409 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 234/234 Permutation basis: 9321/9321 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1264 Number of blocks in projector: 1264 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: 340 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1264, 1229), data: False |-- (168, 168), data: True |-- (168, 168), data: True |-- (196, 189), data: True |-- (196, 189), data: True |-- (196, 189), data: True |-- (340, 326), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 13:34:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:34:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.457098770000000 Atomic positions (fractional): 1 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 2 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 3 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 4 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 5 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 6 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 7 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 8 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 10 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 11 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 12 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 13 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 14 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 15 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 16 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 17 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 18 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 19 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 20 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 21 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 22 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 23 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 24 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 25 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 26 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.371296310000000 Atomic positions (fractional): 1 Li 0.83164720260408 0.95067591782605 0.16666666666667 6.941 > 1 2 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 > 1 3 Li 0.83164720260408 0.95067591782605 0.83333333333333 6.941 > 1 4 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 > 4 5 Li 0.33164720260408 0.54932408217395 0.33333333333333 6.941 > 4 6 Li 0.33164720260408 0.54932408217395 0.66666666666667 6.941 > 4 7 Li 0.48626598378525 0.69881577158599 0.16666666666667 6.941 > 7 8 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 > 7 9 Li 0.48626598378525 0.69881577158599 0.83333333333333 6.941 > 7 10 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 > 10 11 Li 0.01373401621475 0.19881577158599 0.33333333333333 6.941 > 10 12 Li 0.01373401621475 0.19881577158599 0.66666666666667 6.941 > 10 13 Li 0.51373401621475 0.30118422841401 0.16666666666667 6.941 > 13 14 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 > 13 15 Li 0.51373401621475 0.30118422841401 0.83333333333333 6.941 > 13 16 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 > 16 17 Li 0.66835279739592 0.45067591782605 0.33333333333333 6.941 > 16 18 Li 0.66835279739592 0.45067591782605 0.66666666666667 6.941 > 16 19 Li 0.16835279739592 0.04932408217395 0.16666666666667 6.941 > 19 20 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 > 19 21 Li 0.16835279739592 0.04932408217395 0.83333333333333 6.941 > 19 22 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 > 22 23 Li 0.98626598378525 0.80118422841401 0.33333333333333 6.941 > 22 24 Li 0.98626598378525 0.80118422841401 0.66666666666667 6.941 > 22 25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 25 27 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 25 28 Ca 0.00000000000000 0.50000000000000 0.16666666666667 40.078 > 28 29 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 28 30 Ca 0.00000000000000 0.50000000000000 0.83333333333333 40.078 > 28 31 B 0.77307083093145 0.20873488608071 0.16666666666667 10.811 > 31 32 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 > 31 33 B 0.77307083093145 0.20873488608071 0.83333333333333 10.811 > 31 34 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 > 34 35 B 0.72692916906855 0.70873488608071 0.33333333333333 10.811 > 34 36 B 0.72692916906855 0.70873488608071 0.66666666666667 10.811 > 34 37 B 0.22692916906855 0.79126511391929 0.16666666666667 10.811 > 37 38 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 > 37 39 B 0.22692916906855 0.79126511391929 0.83333333333333 10.811 > 37 40 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 > 40 41 B 0.27307083093145 0.29126511391929 0.33333333333333 10.811 > 40 42 B 0.27307083093145 0.29126511391929 0.66666666666667 10.811 > 40 43 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 > 43 44 O 0.56958391195832 0.64819587846488 0.33333333333333 15.999 > 43 45 O 0.56958391195832 0.64819587846488 0.66666666666667 15.999 > 43 46 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 > 46 47 O 0.24851788386180 0.14200722969434 0.33333333333333 15.999 > 46 48 O 0.24851788386180 0.14200722969434 0.66666666666667 15.999 > 46 49 O 0.36556950635293 0.88237183233440 0.16666666666667 15.999 > 49 50 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 > 49 51 O 0.36556950635293 0.88237183233440 0.83333333333333 15.999 > 49 52 O 0.74851788386180 0.35799277030566 0.16666666666667 15.999 > 52 53 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 > 52 54 O 0.74851788386180 0.35799277030566 0.83333333333333 15.999 > 52 55 O 0.25148211613820 0.64200722969434 0.16666666666667 15.999 > 55 56 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 > 55 57 O 0.25148211613820 0.64200722969434 0.83333333333333 15.999 > 55 58 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 > 58 59 O 0.86556950635293 0.61762816766560 0.33333333333333 15.999 > 58 60 O 0.86556950635293 0.61762816766560 0.66666666666667 15.999 > 58 61 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 > 61 62 O 0.13443049364707 0.38237183233440 0.33333333333333 15.999 > 61 63 O 0.13443049364707 0.38237183233440 0.66666666666667 15.999 > 61 64 O 0.93041608804168 0.14819587846488 0.16666666666667 15.999 > 64 65 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 > 64 66 O 0.93041608804168 0.14819587846488 0.83333333333333 15.999 > 64 67 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 > 67 68 O 0.75148211613820 0.85799277030566 0.33333333333333 15.999 > 67 69 O 0.75148211613820 0.85799277030566 0.66666666666667 15.999 > 67 70 O 0.06958391195832 0.85180412153512 0.16666666666667 15.999 > 70 71 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 > 70 72 O 0.06958391195832 0.85180412153512 0.83333333333333 15.999 > 70 73 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 > 73 74 O 0.43041608804168 0.35180412153512 0.33333333333333 15.999 > 73 75 O 0.43041608804168 0.35180412153512 0.66666666666667 15.999 > 73 76 O 0.63443049364707 0.11762816766560 0.16666666666667 15.999 > 76 77 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 > 76 78 O 0.63443049364707 0.11762816766560 0.83333333333333 15.999 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9230911 0.0000000 0.0000000 0.0000000 2.8488533 0.0000000 0.0000000 0.0000000 2.5708999 -------------------------- Born effective charges -------------------------- 1 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 2 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 3 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 4 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 5 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 6 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 7 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 8 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 9 Ca 2.3996420 0.0649742 0.0000000 -0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 10 Ca 2.3996420 -0.0649742 0.0000000 0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 11 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 12 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 13 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 14 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 15 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 16 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 17 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 18 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 19 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 20 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 21 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 22 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 23 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 24 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 25 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 26 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, 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[ 43, 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[ 46, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 13:34:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:34:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.457098770000000 Atomic positions (fractional): 1 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 2 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 3 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 4 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 5 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 6 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 7 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 8 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 9 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 10 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 11 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 12 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 13 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 14 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 15 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 16 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 17 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 18 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 19 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 20 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 21 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 22 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 23 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 24 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 25 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 26 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.024984249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.216962750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.371296310000000 Atomic positions (fractional): 1 Li 0.83164720260408 0.95067591782605 0.16666666666667 6.941 > 1 2 Li 0.83164720260408 0.95067591782605 0.50000000000000 6.941 > 1 3 Li 0.83164720260408 0.95067591782605 0.83333333333333 6.941 > 1 4 Li 0.33164720260408 0.54932408217395 0.00000000000000 6.941 > 4 5 Li 0.33164720260408 0.54932408217395 0.33333333333333 6.941 > 4 6 Li 0.33164720260408 0.54932408217395 0.66666666666667 6.941 > 4 7 Li 0.48626598378525 0.69881577158599 0.16666666666667 6.941 > 7 8 Li 0.48626598378525 0.69881577158599 0.50000000000000 6.941 > 7 9 Li 0.48626598378525 0.69881577158599 0.83333333333333 6.941 > 7 10 Li 0.01373401621475 0.19881577158599 0.00000000000000 6.941 > 10 11 Li 0.01373401621475 0.19881577158599 0.33333333333333 6.941 > 10 12 Li 0.01373401621475 0.19881577158599 0.66666666666667 6.941 > 10 13 Li 0.51373401621475 0.30118422841401 0.16666666666667 6.941 > 13 14 Li 0.51373401621475 0.30118422841401 0.50000000000000 6.941 > 13 15 Li 0.51373401621475 0.30118422841401 0.83333333333333 6.941 > 13 16 Li 0.66835279739592 0.45067591782605 0.00000000000000 6.941 > 16 17 Li 0.66835279739592 0.45067591782605 0.33333333333333 6.941 > 16 18 Li 0.66835279739592 0.45067591782605 0.66666666666667 6.941 > 16 19 Li 0.16835279739592 0.04932408217395 0.16666666666667 6.941 > 19 20 Li 0.16835279739592 0.04932408217395 0.50000000000000 6.941 > 19 21 Li 0.16835279739592 0.04932408217395 0.83333333333333 6.941 > 19 22 Li 0.98626598378525 0.80118422841401 0.00000000000000 6.941 > 22 23 Li 0.98626598378525 0.80118422841401 0.33333333333333 6.941 > 22 24 Li 0.98626598378525 0.80118422841401 0.66666666666667 6.941 > 22 25 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 25 27 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 25 28 Ca 0.00000000000000 0.50000000000000 0.16666666666667 40.078 > 28 29 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 28 30 Ca 0.00000000000000 0.50000000000000 0.83333333333333 40.078 > 28 31 B 0.77307083093145 0.20873488608071 0.16666666666667 10.811 > 31 32 B 0.77307083093145 0.20873488608071 0.50000000000000 10.811 > 31 33 B 0.77307083093145 0.20873488608071 0.83333333333333 10.811 > 31 34 B 0.72692916906855 0.70873488608071 0.00000000000000 10.811 > 34 35 B 0.72692916906855 0.70873488608071 0.33333333333333 10.811 > 34 36 B 0.72692916906855 0.70873488608071 0.66666666666667 10.811 > 34 37 B 0.22692916906855 0.79126511391929 0.16666666666667 10.811 > 37 38 B 0.22692916906855 0.79126511391929 0.50000000000000 10.811 > 37 39 B 0.22692916906855 0.79126511391929 0.83333333333333 10.811 > 37 40 B 0.27307083093145 0.29126511391929 0.00000000000000 10.811 > 40 41 B 0.27307083093145 0.29126511391929 0.33333333333333 10.811 > 40 42 B 0.27307083093145 0.29126511391929 0.66666666666667 10.811 > 40 43 O 0.56958391195832 0.64819587846488 0.00000000000000 15.999 > 43 44 O 0.56958391195832 0.64819587846488 0.33333333333333 15.999 > 43 45 O 0.56958391195832 0.64819587846488 0.66666666666667 15.999 > 43 46 O 0.24851788386180 0.14200722969434 0.00000000000000 15.999 > 46 47 O 0.24851788386180 0.14200722969434 0.33333333333333 15.999 > 46 48 O 0.24851788386180 0.14200722969434 0.66666666666667 15.999 > 46 49 O 0.36556950635293 0.88237183233440 0.16666666666667 15.999 > 49 50 O 0.36556950635293 0.88237183233440 0.50000000000000 15.999 > 49 51 O 0.36556950635293 0.88237183233440 0.83333333333333 15.999 > 49 52 O 0.74851788386180 0.35799277030566 0.16666666666667 15.999 > 52 53 O 0.74851788386180 0.35799277030566 0.50000000000000 15.999 > 52 54 O 0.74851788386180 0.35799277030566 0.83333333333333 15.999 > 52 55 O 0.25148211613820 0.64200722969434 0.16666666666667 15.999 > 55 56 O 0.25148211613820 0.64200722969434 0.50000000000000 15.999 > 55 57 O 0.25148211613820 0.64200722969434 0.83333333333333 15.999 > 55 58 O 0.86556950635293 0.61762816766560 0.00000000000000 15.999 > 58 59 O 0.86556950635293 0.61762816766560 0.33333333333333 15.999 > 58 60 O 0.86556950635293 0.61762816766560 0.66666666666667 15.999 > 58 61 O 0.13443049364707 0.38237183233440 0.00000000000000 15.999 > 61 62 O 0.13443049364707 0.38237183233440 0.33333333333333 15.999 > 61 63 O 0.13443049364707 0.38237183233440 0.66666666666667 15.999 > 61 64 O 0.93041608804168 0.14819587846488 0.16666666666667 15.999 > 64 65 O 0.93041608804168 0.14819587846488 0.50000000000000 15.999 > 64 66 O 0.93041608804168 0.14819587846488 0.83333333333333 15.999 > 64 67 O 0.75148211613820 0.85799277030566 0.00000000000000 15.999 > 67 68 O 0.75148211613820 0.85799277030566 0.33333333333333 15.999 > 67 69 O 0.75148211613820 0.85799277030566 0.66666666666667 15.999 > 67 70 O 0.06958391195832 0.85180412153512 0.16666666666667 15.999 > 70 71 O 0.06958391195832 0.85180412153512 0.50000000000000 15.999 > 70 72 O 0.06958391195832 0.85180412153512 0.83333333333333 15.999 > 70 73 O 0.43041608804168 0.35180412153512 0.00000000000000 15.999 > 73 74 O 0.43041608804168 0.35180412153512 0.33333333333333 15.999 > 73 75 O 0.43041608804168 0.35180412153512 0.66666666666667 15.999 > 73 76 O 0.63443049364707 0.11762816766560 0.16666666666667 15.999 > 76 77 O 0.63443049364707 0.11762816766560 0.50000000000000 15.999 > 76 78 O 0.63443049364707 0.11762816766560 0.83333333333333 15.999 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9230911 0.0000000 0.0000000 0.0000000 2.8488533 0.0000000 0.0000000 0.0000000 2.5708999 -------------------------- Born effective charges -------------------------- 1 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 2 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 3 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 4 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 5 Li 1.0530296 -0.0658023 0.0000000 -0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 6 Li 1.0583766 0.1365258 0.0000000 0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 7 Li 1.0583766 -0.1365258 0.0000000 -0.0470394 1.1519207 0.0000000 0.0000000 0.0000000 0.9489987 8 Li 1.0530296 0.0658023 0.0000000 0.0860537 0.8126775 0.0000000 0.0000000 0.0000000 0.9820394 9 Ca 2.3996420 0.0649742 0.0000000 -0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 10 Ca 2.3996420 -0.0649742 0.0000000 0.0968329 2.3985734 0.0000000 0.0000000 0.0000000 2.4736734 11 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 12 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 13 B 2.6162341 0.1814477 0.0000000 0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 14 B 2.6162341 -0.1814477 0.0000000 -0.1589463 2.5105161 0.0000000 0.0000000 0.0000000 0.4439862 15 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 16 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 17 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 18 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 19 O -1.5629322 -0.0950110 0.0000000 -0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 20 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 21 O -2.1267501 0.6293441 0.0000000 0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 22 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 23 O -1.5629322 0.0950110 0.0000000 0.0560898 -2.3114972 0.0000000 0.0000000 0.0000000 -1.1319361 24 O -2.2377791 0.3308445 0.0000000 0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 25 O -2.2377791 -0.3308445 0.0000000 -0.2239224 -1.4778173 0.0000000 0.0000000 0.0000000 -1.0989590 26 O -2.1267501 -0.6293441 0.0000000 -0.5970613 -1.8850864 0.0000000 0.0000000 0.0000000 -1.3809660 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 14 ] 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: 0.65, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 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 2.831 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.963 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.465 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.416 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.970 ( 0.000 0.000 0.000) 0.000 9.162 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.417 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 10.178 ( 0.000 0.000 0.000) 0.000 10.878 ( 0.000 0.000 0.000) 0.000 11.038 ( 0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 11.526 ( 0.000 0.000 0.000) 0.000 11.566 ( 0.000 0.000 0.000) 0.000 12.236 ( 0.000 0.000 0.000) 0.000 12.789 ( 0.000 0.000 0.000) 0.000 12.839 ( 0.000 0.000 0.000) 0.000 12.961 ( 0.000 0.000 0.000) 0.000 13.492 ( 0.000 0.000 0.000) 0.000 13.646 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 15.734 ( 0.000 0.000 0.000) 0.000 15.954 ( 0.000 0.000 0.000) 0.000 15.958 ( 0.000 0.000 0.000) 0.000 16.110 ( 0.000 0.000 0.000) 0.000 16.120 ( 0.000 0.000 0.000) 0.000 16.358 ( 0.000 0.000 0.000) 0.000 16.379 ( 0.000 0.000 0.000) 0.000 16.616 ( 0.000 0.000 0.000) 0.000 17.475 ( 0.000 0.000 0.000) 0.000 17.488 ( 0.000 0.000 0.000) 0.000 17.766 ( 0.000 0.000 0.000) 0.000 17.789 ( 0.000 0.000 0.000) 0.000 18.445 ( 0.000 0.000 0.000) 0.000 18.600 ( 0.000 0.000 0.000) 0.000 18.754 ( 0.000 0.000 0.000) 0.000 18.936 ( 0.000 0.000 0.000) 0.000 21.497 ( 0.000 0.000 0.000) 0.000 21.504 ( 0.000 0.000 0.000) 0.000 21.511 ( 0.000 0.000 0.000) 0.000 21.517 ( 0.000 0.000 0.000) 0.000 27.196 ( 0.000 0.000 0.000) 0.000 27.211 ( 0.000 0.000 0.000) 0.000 27.348 ( 0.000 0.000 0.000) 0.000 27.411 ( 0.000 0.000 0.000) 0.000 36.236 ( 0.000 0.000 0.000) 0.000 36.288 ( 0.000 0.000 0.000) 0.000 36.507 ( 0.000 0.000 0.000) 0.000 38.124 ( 0.000 0.000 0.000) 0.000 38.721 ( 0.000 0.000 0.000) 0.000 39.415 ( 0.000 0.000 0.000) 0.000 39.775 ( 0.000 0.000 0.000) 0.000 41.210 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 37.592 0.000 0.000) 37.592 1.005 ( 47.795 0.000 0.000) 47.795 1.770 ( 83.619 0.000 0.000) 83.619 2.966 ( 11.709 0.000 0.000) 11.709 3.062 ( 12.038 0.000 0.000) 12.038 3.417 ( -18.080 0.000 0.000) 18.080 3.824 ( -11.906 0.000 0.000) 11.906 3.966 ( 8.133 0.000 0.000) 8.133 4.000 ( -2.819 0.000 0.000) 2.819 4.891 ( -21.832 0.000 0.000) 21.832 5.247 ( -15.233 0.000 0.000) 15.233 5.551 ( -3.621 0.000 0.000) 3.621 6.183 ( 20.955 0.000 0.000) 20.955 6.232 ( -29.311 0.000 0.000) 29.311 6.303 ( 7.771 0.000 0.000) 7.771 6.351 ( -0.772 0.000 0.000) 0.772 6.428 ( -7.219 0.000 0.000) 7.219 6.477 ( 4.769 0.000 0.000) 4.769 6.659 ( 2.454 0.000 0.000) 2.454 7.035 ( -3.261 0.000 0.000) 3.261 7.248 ( -4.342 0.000 0.000) 4.342 7.559 ( -0.424 0.000 0.000) 0.424 7.730 ( 22.293 0.000 0.000) 22.293 8.069 ( 0.089 0.000 0.000) 0.089 8.421 ( 0.551 0.000 0.000) 0.551 8.579 ( -1.847 0.000 0.000) 1.847 8.870 ( -20.585 0.000 0.000) 20.585 8.963 ( -1.046 0.000 0.000) 1.046 9.252 ( 0.547 0.000 0.000) 0.547 9.318 ( -0.382 0.000 0.000) 0.382 9.636 ( 10.431 0.000 0.000) 10.431 10.087 ( -7.702 0.000 0.000) 7.702 10.612 ( 4.883 0.000 0.000) 4.883 10.884 ( 0.586 0.000 0.000) 0.586 11.019 ( -1.616 0.000 0.000) 1.616 11.191 ( -1.938 0.000 0.000) 1.938 11.428 ( 1.087 0.000 0.000) 1.087 11.521 ( -0.456 0.000 0.000) 0.456 11.593 ( 3.023 0.000 0.000) 3.023 12.228 ( -5.492 0.000 0.000) 5.492 12.840 ( -0.057 0.000 0.000) 0.057 12.844 ( 4.239 0.000 0.000) 4.239 12.896 ( -3.153 0.000 0.000) 3.153 13.610 ( 8.963 0.000 0.000) 8.963 13.617 ( -3.103 0.000 0.000) 3.103 14.371 ( -11.006 0.000 0.000) 11.006 16.062 ( 8.606 0.000 0.000) 8.606 16.080 ( 11.850 0.000 0.000) 11.850 16.127 ( 1.640 0.000 0.000) 1.640 16.138 ( 1.768 0.000 0.000) 1.768 16.342 ( -1.498 0.000 0.000) 1.498 16.363 ( -1.511 0.000 0.000) 1.511 16.582 ( -2.506 0.000 0.000) 2.506 17.392 ( 0.264 0.000 0.000) 0.264 17.419 ( -3.260 0.000 0.000) 3.260 17.736 ( -3.073 0.000 0.000) 3.073 17.941 ( 11.765 0.000 0.000) 11.765 18.172 ( -12.989 0.000 0.000) 12.989 18.399 ( -4.291 0.000 0.000) 4.291 18.706 ( 1.430 0.000 0.000) 1.430 18.867 ( 0.235 0.000 0.000) 0.235 18.946 ( 0.947 0.000 0.000) 0.947 21.496 ( -0.084 0.000 0.000) 0.084 21.501 ( -0.234 0.000 0.000) 0.234 21.514 ( 0.212 0.000 0.000) 0.212 21.518 ( 0.088 0.000 0.000) 0.088 27.202 ( 0.491 0.000 0.000) 0.491 27.212 ( 0.040 0.000 0.000) 0.040 27.338 ( -0.902 0.000 0.000) 0.902 27.394 ( -1.522 0.000 0.000) 1.522 36.250 ( 1.294 0.000 0.000) 1.294 36.299 ( 0.961 0.000 0.000) 0.961 37.741 ( 7.857 0.000 0.000) 7.857 38.899 ( 15.953 0.000 0.000) 15.953 39.219 ( -15.567 0.000 0.000) 15.567 39.877 ( 6.270 0.000 0.000) 6.270 40.712 ( -1.976 0.000 0.000) 1.976 41.083 ( -11.476 0.000 0.000) 11.476 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 35.845 0.000 0.000) 35.845 1.969 ( 44.531 0.000 0.000) 44.531 2.886 ( -25.777 0.000 0.000) 25.777 3.304 ( 25.794 0.000 0.000) 25.794 3.348 ( 16.766 0.000 0.000) 16.766 3.394 ( 18.851 0.000 0.000) 18.851 3.599 ( 24.542 0.000 0.000) 24.542 3.902 ( -6.986 0.000 0.000) 6.986 4.158 ( 11.015 0.000 0.000) 11.015 4.391 ( -21.161 0.000 0.000) 21.161 4.859 ( -20.627 0.000 0.000) 20.627 5.391 ( -7.868 0.000 0.000) 7.868 5.633 ( -24.634 0.000 0.000) 24.634 6.158 ( -28.674 0.000 0.000) 28.674 6.381 ( 3.933 0.000 0.000) 3.933 6.478 ( 7.423 0.000 0.000) 7.423 6.562 ( 2.668 0.000 0.000) 2.668 6.701 ( -20.771 0.000 0.000) 20.771 6.748 ( 6.574 0.000 0.000) 6.574 6.813 ( 35.001 0.000 0.000) 35.001 7.117 ( -8.022 0.000 0.000) 8.022 7.581 ( 9.234 0.000 0.000) 9.234 8.035 ( -10.228 0.000 0.000) 10.228 8.214 ( 18.315 0.000 0.000) 18.315 8.435 ( -16.396 0.000 0.000) 16.396 8.440 ( 1.325 0.000 0.000) 1.325 8.530 ( -2.643 0.000 0.000) 2.643 8.914 ( -4.866 0.000 0.000) 4.866 9.267 ( 0.916 0.000 0.000) 0.916 9.306 ( -0.762 0.000 0.000) 0.762 9.791 ( 4.453 0.000 0.000) 4.453 9.922 ( -6.571 0.000 0.000) 6.571 10.752 ( 8.241 0.000 0.000) 8.241 10.903 ( 1.235 0.000 0.000) 1.235 10.978 ( -2.179 0.000 0.000) 2.179 11.100 ( -6.602 0.000 0.000) 6.602 11.455 ( 1.453 0.000 0.000) 1.453 11.507 ( -0.902 0.000 0.000) 0.902 11.701 ( 7.201 0.000 0.000) 7.201 12.074 ( -8.889 0.000 0.000) 8.889 12.821 ( -1.351 0.000 0.000) 1.351 12.833 ( -0.613 0.000 0.000) 0.613 13.026 ( 10.527 0.000 0.000) 10.527 13.498 ( -8.662 0.000 0.000) 8.662 13.794 ( 8.171 0.000 0.000) 8.171 14.133 ( -10.454 0.000 0.000) 10.454 16.174 ( 2.779 0.000 0.000) 2.779 16.189 ( 2.961 0.000 0.000) 2.961 16.257 ( 9.140 0.000 0.000) 9.140 16.298 ( -2.637 0.000 0.000) 2.637 16.319 ( -2.706 0.000 0.000) 2.706 16.403 ( 15.407 0.000 0.000) 15.407 16.547 ( 1.872 0.000 0.000) 1.872 17.281 ( -13.049 0.000 0.000) 13.049 17.389 ( 1.048 0.000 0.000) 1.048 17.632 ( -6.882 0.000 0.000) 6.882 18.007 ( -0.569 0.000 0.000) 0.569 18.196 ( 11.786 0.000 0.000) 11.786 18.274 ( -7.479 0.000 0.000) 7.479 18.597 ( -8.259 0.000 0.000) 8.259 18.939 ( 3.660 0.000 0.000) 3.660 18.970 ( 1.135 0.000 0.000) 1.135 21.494 ( -0.050 0.000 0.000) 0.050 21.496 ( -0.175 0.000 0.000) 0.175 21.518 ( 0.144 0.000 0.000) 0.144 21.520 ( 0.063 0.000 0.000) 0.063 27.211 ( 0.218 0.000 0.000) 0.218 27.212 ( -0.022 0.000 0.000) 0.022 27.322 ( -0.347 0.000 0.000) 0.347 27.357 ( -1.746 0.000 0.000) 1.746 36.284 ( 1.793 0.000 0.000) 1.793 36.317 ( 0.543 0.000 0.000) 0.543 37.996 ( 16.374 0.000 0.000) 16.374 38.837 ( -20.554 0.000 0.000) 20.554 39.313 ( 22.194 0.000 0.000) 22.194 39.944 ( -1.626 0.000 0.000) 1.626 40.661 ( -2.511 0.000 0.000) 2.511 40.802 ( -13.003 0.000 0.000) 13.003 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -32.581 0.000 0.000) 32.581 2.267 ( 32.581 0.000 0.000) 32.581 2.820 ( -36.158 0.000 0.000) 36.158 2.820 ( 36.158 0.000 0.000) 36.158 3.689 ( -13.888 0.000 0.000) 13.888 3.689 ( 13.888 0.000 0.000) 13.888 3.806 ( -19.892 0.000 0.000) 19.892 3.806 ( 19.892 0.000 0.000) 19.892 4.450 ( -17.427 0.000 0.000) 17.427 4.450 ( 17.427 0.000 0.000) 17.427 5.031 ( -56.167 0.000 0.000) 56.167 5.031 ( 56.167 0.000 0.000) 56.167 5.387 ( -13.736 0.000 0.000) 13.736 5.387 ( 13.736 0.000 0.000) 13.736 6.475 ( -5.473 0.000 0.000) 5.473 6.475 ( 5.473 0.000 0.000) 5.473 6.573 ( -1.757 0.000 0.000) 1.757 6.573 ( 1.757 0.000 0.000) 1.757 6.927 ( -9.760 0.000 0.000) 9.760 6.927 ( 9.760 0.000 0.000) 9.760 7.514 ( -28.240 0.000 0.000) 28.240 7.514 ( 28.240 0.000 0.000) 28.240 7.966 ( -16.612 0.000 0.000) 16.612 7.966 ( 16.612 0.000 0.000) 16.612 8.478 ( -2.235 0.000 0.000) 2.235 8.478 ( 2.235 0.000 0.000) 2.235 8.694 ( -16.601 0.000 0.000) 16.601 8.694 ( 16.601 0.000 0.000) 16.601 9.288 ( -0.987 0.000 0.000) 0.987 9.288 ( 0.987 0.000 0.000) 0.987 9.844 ( -1.740 0.000 0.000) 1.740 9.844 ( 1.740 0.000 0.000) 1.740 10.935 ( -8.599 0.000 0.000) 8.599 10.935 ( -1.625 0.000 0.000) 1.625 10.935 ( 1.625 0.000 0.000) 1.625 10.935 ( 8.599 0.000 0.000) 8.599 11.484 ( -1.286 0.000 0.000) 1.286 11.484 ( 1.286 0.000 0.000) 1.286 11.879 ( -9.464 0.000 0.000) 9.464 11.879 ( 9.464 0.000 0.000) 9.464 12.818 ( -0.639 0.000 0.000) 0.639 12.818 ( 0.639 0.000 0.000) 0.639 13.271 ( -12.296 0.000 0.000) 12.296 13.271 ( 12.296 0.000 0.000) 12.296 13.952 ( -7.518 0.000 0.000) 7.518 13.952 ( 7.518 0.000 0.000) 7.518 16.237 ( -3.122 0.000 0.000) 3.122 16.237 ( 3.122 0.000 0.000) 3.122 16.255 ( -3.268 0.000 0.000) 3.268 16.255 ( 3.268 0.000 0.000) 3.268 16.416 ( -5.779 0.000 0.000) 5.779 16.416 ( 5.779 0.000 0.000) 5.779 16.896 ( -21.626 0.000 0.000) 21.626 16.896 ( 21.626 0.000 0.000) 21.626 17.476 ( -6.910 0.000 0.000) 6.910 17.476 ( 6.910 0.000 0.000) 6.910 18.107 ( -7.868 0.000 0.000) 7.868 18.107 ( 7.868 0.000 0.000) 7.868 18.415 ( -9.367 0.000 0.000) 9.367 18.415 ( 9.367 0.000 0.000) 9.367 18.981 ( -0.437 0.000 0.000) 0.437 18.981 ( 0.437 0.000 0.000) 0.437 21.494 ( -0.059 0.000 0.000) 0.059 21.494 ( 0.059 0.000 0.000) 0.059 21.520 ( -0.033 0.000 0.000) 0.033 21.520 ( 0.033 0.000 0.000) 0.033 27.212 ( -0.021 0.000 0.000) 0.021 27.212 ( 0.021 0.000 0.000) 0.021 27.328 ( -0.907 0.000 0.000) 0.907 27.328 ( 0.907 0.000 0.000) 0.907 36.314 ( -0.905 0.000 0.000) 0.905 36.314 ( 0.905 0.000 0.000) 0.905 38.395 ( -21.167 0.000 0.000) 21.167 38.395 ( 21.167 0.000 0.000) 21.167 39.745 ( -17.202 0.000 0.000) 17.202 39.745 ( 17.202 0.000 0.000) 17.202 40.641 ( -2.049 0.000 0.000) 2.049 40.641 ( 2.049 0.000 0.000) 2.049 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 32.401 0.000) 32.401 1.089 ( 0.000 49.065 0.000) 49.065 1.652 ( 0.000 73.846 0.000) 73.846 2.620 ( 0.000 -19.337 0.000) 19.337 3.503 ( 0.000 -20.386 0.000) 20.386 3.516 ( 0.000 -4.007 0.000) 4.007 3.786 ( 0.000 -4.183 0.000) 4.183 4.352 ( 0.000 22.159 0.000) 22.159 4.366 ( 0.000 21.031 0.000) 21.031 4.737 ( 0.000 -4.429 0.000) 4.429 5.201 ( 0.000 -13.793 0.000) 13.793 5.353 ( 0.000 -6.288 0.000) 6.288 5.783 ( 0.000 -21.995 0.000) 21.995 6.018 ( 0.000 -0.778 0.000) 0.778 6.128 ( 0.000 -22.223 0.000) 22.223 6.219 ( 0.000 0.555 0.000) 0.555 6.366 ( 0.000 -3.327 0.000) 3.327 6.727 ( 0.000 7.319 0.000) 7.319 6.744 ( 0.000 -13.327 0.000) 13.327 7.187 ( 0.000 34.138 0.000) 34.138 7.244 ( 0.000 -4.452 0.000) 4.452 7.251 ( 0.000 21.580 0.000) 21.580 7.504 ( 0.000 5.758 0.000) 5.758 8.087 ( 0.000 -5.161 0.000) 5.161 8.431 ( 0.000 1.380 0.000) 1.380 8.580 ( 0.000 -1.682 0.000) 1.682 8.985 ( 0.000 -15.346 0.000) 15.346 9.118 ( 0.000 -8.456 0.000) 8.456 9.254 ( 0.000 0.676 0.000) 0.676 9.315 ( 0.000 -0.641 0.000) 0.641 9.408 ( 0.000 3.008 0.000) 3.008 9.565 ( 0.000 6.943 0.000) 6.943 10.347 ( 0.000 -2.824 0.000) 2.824 10.894 ( 0.000 1.452 0.000) 1.452 10.961 ( 0.000 -18.381 0.000) 18.381 11.023 ( 0.000 -1.277 0.000) 1.277 11.427 ( 0.000 0.994 0.000) 0.994 11.516 ( 0.000 -0.894 0.000) 0.894 12.218 ( 0.000 1.546 0.000) 1.546 12.295 ( 0.000 3.147 0.000) 3.147 12.856 ( 0.000 1.344 0.000) 1.344 12.884 ( 0.000 6.115 0.000) 6.115 12.949 ( 0.000 1.108 0.000) 1.108 13.569 ( 0.000 -6.692 0.000) 6.692 14.580 ( 0.000 12.244 0.000) 12.244 14.972 ( 0.000 1.990 0.000) 1.990 15.756 ( 0.000 2.161 0.000) 2.161 15.952 ( 0.000 -0.727 0.000) 0.727 16.110 ( 0.000 0.083 0.000) 0.083 16.119 ( 0.000 -0.087 0.000) 0.087 16.360 ( 0.000 0.184 0.000) 0.184 16.377 ( 0.000 -0.181 0.000) 0.181 16.607 ( 0.000 -0.340 0.000) 0.340 17.150 ( 0.000 -12.545 0.000) 12.545 17.518 ( 0.000 3.778 0.000) 3.778 17.547 ( 0.000 5.178 0.000) 5.178 17.729 ( 0.000 -2.275 0.000) 2.275 17.960 ( 0.000 -0.994 0.000) 0.994 18.457 ( 0.000 1.286 0.000) 1.286 18.618 ( 0.000 0.880 0.000) 0.880 18.771 ( 0.000 1.342 0.000) 1.342 18.966 ( 0.000 -6.167 0.000) 6.167 21.498 ( 0.000 0.166 0.000) 0.166 21.505 ( 0.000 0.064 0.000) 0.064 21.510 ( 0.000 -0.065 0.000) 0.065 21.515 ( 0.000 -0.162 0.000) 0.162 27.219 ( 0.000 1.941 0.000) 1.941 27.238 ( 0.000 1.804 0.000) 1.804 27.342 ( 0.000 -0.560 0.000) 0.560 27.392 ( 0.000 -1.696 0.000) 1.696 36.330 ( 0.000 7.833 0.000) 7.833 36.542 ( 0.000 2.707 0.000) 2.707 37.995 ( 0.000 -5.580 0.000) 5.580 38.063 ( 0.000 -5.168 0.000) 5.168 38.848 ( 0.000 10.463 0.000) 10.463 39.683 ( 0.000 -8.240 0.000) 8.240 41.186 ( 0.000 -0.195 0.000) 0.195 41.201 ( 0.000 -0.720 0.000) 0.720 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 27.942 21.561 0.000) 35.294 1.617 ( 31.347 36.610 0.000) 48.197 2.275 ( 58.692 44.916 0.000) 73.907 2.762 ( 12.906 -19.485 0.000) 23.372 3.215 ( -8.346 3.034 0.000) 8.881 3.351 ( -14.821 -0.146 0.000) 14.822 3.789 ( -0.792 -7.360 0.000) 7.402 4.007 ( -10.003 15.890 0.000) 18.776 4.366 ( 0.643 19.733 0.000) 19.744 4.699 ( -22.909 -15.719 0.000) 27.783 5.208 ( -12.678 -3.900 0.000) 13.265 5.448 ( -4.496 -7.520 0.000) 8.762 5.761 ( 17.461 -19.041 0.000) 25.835 6.056 ( 11.408 -10.160 0.000) 15.276 6.161 ( -21.693 -14.643 0.000) 26.173 6.304 ( 7.503 0.256 0.000) 7.507 6.436 ( 5.781 -2.903 0.000) 6.469 6.735 ( 0.712 6.115 0.000) 6.157 6.816 ( 17.451 -20.126 0.000) 26.638 7.020 ( -11.184 30.094 0.000) 32.105 7.201 ( -4.118 -4.222 0.000) 5.898 7.424 ( 3.667 5.306 0.000) 6.450 7.778 ( 12.083 11.078 0.000) 16.392 8.084 ( 3.590 -4.624 0.000) 5.854 8.434 ( 0.285 1.125 0.000) 1.161 8.562 ( -1.661 -1.501 0.000) 2.239 8.752 ( -16.632 -6.708 0.000) 17.933 9.028 ( -3.983 -4.463 0.000) 5.982 9.258 ( 0.447 0.583 0.000) 0.735 9.312 ( -0.298 -0.563 0.000) 0.637 9.694 ( 9.192 4.571 0.000) 10.265 9.799 ( 21.608 -17.251 0.000) 27.650 10.255 ( -5.405 -4.660 0.000) 7.137 10.899 ( 0.464 1.331 0.000) 1.410 10.948 ( -2.180 -18.964 0.000) 19.088 11.009 ( -1.288 -0.961 0.000) 1.607 11.436 ( 0.833 0.748 0.000) 1.120 11.512 ( -0.387 -0.826 0.000) 0.912 12.037 ( -11.727 12.027 0.000) 16.798 12.237 ( -5.570 1.427 0.000) 5.750 12.856 ( 0.354 1.812 0.000) 1.846 12.940 ( 3.460 2.796 0.000) 4.449 12.957 ( 1.129 5.808 0.000) 5.917 13.561 ( -1.197 -4.886 0.000) 5.030 14.120 ( -25.169 27.111 0.000) 36.993 14.483 ( -16.180 8.532 0.000) 18.292 15.996 ( 11.568 -0.862 0.000) 11.600 16.128 ( 1.652 0.095 0.000) 1.654 16.137 ( 1.755 -0.100 0.000) 1.758 16.154 ( 14.605 1.820 0.000) 14.718 16.344 ( -1.498 0.183 0.000) 1.510 16.361 ( -1.509 -0.180 0.000) 1.520 16.553 ( -3.494 -0.553 0.000) 3.537 17.200 ( -0.410 -12.112 0.000) 12.119 17.559 ( 1.586 7.621 0.000) 7.784 17.713 ( -0.344 -1.276 0.000) 1.322 17.903 ( 14.380 -4.185 0.000) 14.976 18.073 ( 3.753 -6.325 0.000) 7.354 18.486 ( -6.482 5.214 0.000) 8.319 18.518 ( 6.852 -9.115 0.000) 11.403 18.750 ( -3.760 0.230 0.000) 3.767 18.922 ( -2.600 -6.217 0.000) 6.739 21.497 ( -0.110 0.131 0.000) 0.171 21.501 ( -0.233 0.048 0.000) 0.238 21.514 ( 0.208 -0.054 0.000) 0.215 21.516 ( 0.116 -0.122 0.000) 0.169 27.221 ( 0.190 1.674 0.000) 1.685 27.236 ( -0.205 1.751 0.000) 1.763 27.335 ( -0.569 -0.265 0.000) 0.628 27.383 ( -0.979 -1.231 0.000) 1.572 36.308 ( 0.935 8.274 0.000) 8.327 36.562 ( 0.153 11.538 0.000) 11.539 37.755 ( 1.524 1.515 0.000) 2.148 38.578 ( 14.130 -26.436 0.000) 29.975 39.062 ( 14.141 4.564 0.000) 14.860 39.743 ( 6.278 -8.538 0.000) 10.598 40.923 ( -16.217 7.245 0.000) 17.762 41.067 ( -12.026 -1.226 0.000) 12.088 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 32.219 12.916 0.000) 34.711 2.315 ( 35.883 23.702 0.000) 43.005 2.924 ( -23.058 -0.204 0.000) 23.059 3.117 ( 17.257 -13.913 0.000) 22.167 3.252 ( 7.315 -1.050 0.000) 7.390 3.545 ( 38.867 18.256 0.000) 42.941 3.715 ( -7.030 -11.934 0.000) 13.851 3.800 ( -7.183 8.778 0.000) 11.342 4.219 ( -4.682 -8.456 0.000) 9.666 4.421 ( 5.192 16.060 0.000) 16.878 4.894 ( -16.073 2.058 0.000) 16.205 5.296 ( -6.366 -6.970 0.000) 9.439 5.545 ( -23.728 -8.454 0.000) 25.189 6.075 ( 5.934 -11.761 0.000) 13.173 6.477 ( 7.634 0.116 0.000) 7.635 6.551 ( -13.715 7.458 0.000) 15.612 6.561 ( 5.013 -0.440 0.000) 5.032 6.700 ( 13.651 3.339 0.000) 14.053 6.766 ( 3.141 2.043 0.000) 3.747 6.864 ( -6.177 9.972 0.000) 11.731 7.078 ( -7.598 -3.571 0.000) 8.396 7.473 ( 10.467 -10.277 0.000) 14.669 7.902 ( -8.096 -6.069 0.000) 10.118 8.254 ( 6.215 -6.598 0.000) 9.064 8.411 ( -6.869 8.263 0.000) 10.746 8.445 ( 0.919 0.483 0.000) 1.038 8.518 ( -2.314 -1.004 0.000) 2.523 8.947 ( -6.209 -1.292 0.000) 6.342 9.271 ( 0.745 0.330 0.000) 0.815 9.302 ( -0.606 -0.338 0.000) 0.694 9.845 ( 5.142 3.567 0.000) 6.258 9.969 ( -2.436 3.989 0.000) 4.674 10.363 ( 14.115 -23.913 0.000) 27.768 10.847 ( -7.558 -19.987 0.000) 21.368 10.914 ( 0.998 0.983 0.000) 1.401 10.976 ( -1.774 -0.270 0.000) 1.794 11.457 ( 1.159 0.233 0.000) 1.183 11.500 ( -0.757 -0.617 0.000) 0.976 11.884 ( -2.128 9.364 0.000) 9.603 12.087 ( -8.204 0.793 0.000) 8.242 12.870 ( 0.814 3.230 0.000) 3.331 12.917 ( -1.675 5.222 0.000) 5.484 13.106 ( 9.664 6.784 0.000) 11.807 13.496 ( -5.604 -0.322 0.000) 5.613 13.903 ( -0.975 8.347 0.000) 8.404 14.166 ( -13.255 2.549 0.000) 13.498 16.175 ( 2.795 0.122 0.000) 2.797 16.187 ( 2.941 -0.131 0.000) 2.944 16.223 ( 9.432 -0.756 0.000) 9.462 16.300 ( -2.641 0.179 0.000) 2.647 16.317 ( -2.697 -0.172 0.000) 2.703 16.468 ( -1.235 -5.440 0.000) 5.578 16.525 ( 17.370 8.252 0.000) 19.231 17.173 ( -3.068 -7.428 0.000) 8.037 17.528 ( -5.436 9.471 0.000) 10.920 17.651 ( -5.701 2.025 0.000) 6.050 18.014 ( 2.275 0.388 0.000) 2.308 18.181 ( 7.620 -2.828 0.000) 8.128 18.343 ( -5.051 5.276 0.000) 7.304 18.603 ( -8.481 0.359 0.000) 8.489 18.732 ( 8.389 -13.245 0.000) 15.678 18.892 ( -0.907 -7.773 0.000) 7.826 21.495 ( -0.067 0.089 0.000) 0.111 21.497 ( -0.171 0.054 0.000) 0.179 21.517 ( 0.141 -0.060 0.000) 0.153 21.519 ( 0.078 -0.080 0.000) 0.111 27.224 ( 0.003 1.185 0.000) 1.185 27.231 ( -0.301 1.409 0.000) 1.441 27.327 ( -0.082 0.265 0.000) 0.278 27.357 ( -1.338 -0.288 0.000) 1.368 36.372 ( 4.511 9.827 0.000) 10.813 36.538 ( -2.303 14.420 0.000) 14.603 37.940 ( 14.346 -3.930 0.000) 14.874 38.605 ( -9.993 -17.729 0.000) 20.351 39.383 ( 18.322 5.171 0.000) 19.038 39.868 ( 2.607 -6.280 0.000) 6.800 40.666 ( -8.493 0.383 0.000) 8.502 40.770 ( -14.125 -2.561 0.000) 14.355 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -30.141 7.692 0.000) 31.107 2.354 ( 30.141 7.692 0.000) 31.107 3.049 ( -31.815 17.373 0.000) 36.249 3.049 ( 31.815 17.373 0.000) 36.249 3.481 ( -15.363 -15.590 0.000) 21.887 3.481 ( 15.363 -15.590 0.000) 21.887 3.621 ( -10.778 -11.418 0.000) 15.701 3.621 ( 10.778 -11.418 0.000) 15.701 4.596 ( -11.707 9.816 0.000) 15.278 4.596 ( 11.707 9.816 0.000) 15.278 5.039 ( -33.628 -2.435 0.000) 33.716 5.039 ( 33.628 -2.435 0.000) 33.716 5.466 ( -31.373 8.300 0.000) 32.452 5.466 ( 31.373 8.300 0.000) 32.452 6.581 ( -13.438 6.965 0.000) 15.135 6.581 ( 13.438 6.965 0.000) 15.135 6.586 ( -2.572 1.183 0.000) 2.831 6.586 ( 2.572 1.183 0.000) 2.831 6.900 ( -8.794 -2.308 0.000) 9.092 6.900 ( 8.794 -2.308 0.000) 9.092 7.349 ( -26.576 -11.960 0.000) 29.144 7.349 ( 26.576 -11.960 0.000) 29.144 7.943 ( -18.006 -2.727 0.000) 18.212 7.943 ( 18.006 -2.727 0.000) 18.212 8.474 ( -1.824 -0.296 0.000) 1.848 8.474 ( 1.824 -0.296 0.000) 1.848 8.710 ( -16.413 1.783 0.000) 16.509 8.710 ( 16.413 1.783 0.000) 16.509 9.288 ( -0.797 -0.011 0.000) 0.797 9.288 ( 0.797 -0.011 0.000) 0.797 9.917 ( -2.360 5.608 0.000) 6.084 9.917 ( 2.360 5.608 0.000) 6.084 10.643 ( -11.907 -21.805 0.000) 24.844 10.643 ( 11.907 -21.805 0.000) 24.844 10.940 ( -1.533 0.432 0.000) 1.593 10.940 ( 1.533 0.432 0.000) 1.593 11.481 ( -1.058 -0.258 0.000) 1.089 11.481 ( 1.058 -0.258 0.000) 1.089 11.932 ( -5.809 2.934 0.000) 6.508 11.932 ( 5.809 2.934 0.000) 6.508 12.889 ( -1.090 5.226 0.000) 5.338 12.889 ( 1.090 5.226 0.000) 5.338 13.323 ( -10.370 4.323 0.000) 11.235 13.323 ( 10.370 4.323 0.000) 11.235 13.964 ( -6.196 0.829 0.000) 6.251 13.964 ( 6.196 0.829 0.000) 6.251 16.238 ( -2.954 0.112 0.000) 2.956 16.238 ( 2.954 0.112 0.000) 2.956 16.254 ( -3.072 -0.112 0.000) 3.074 16.254 ( 3.072 -0.112 0.000) 3.074 16.377 ( -5.704 -2.708 0.000) 6.315 16.377 ( 5.704 -2.708 0.000) 6.315 16.943 ( -18.705 3.357 0.000) 19.004 16.943 ( 18.705 3.357 0.000) 19.004 17.513 ( -5.492 3.680 0.000) 6.611 17.513 ( 5.492 3.680 0.000) 6.611 18.137 ( -7.542 1.349 0.000) 7.662 18.137 ( 7.542 1.349 0.000) 7.662 18.422 ( -8.514 0.952 0.000) 8.567 18.422 ( 8.514 0.952 0.000) 8.567 18.853 ( -3.419 -10.131 0.000) 10.692 18.853 ( 3.419 -10.131 0.000) 10.692 21.495 ( -0.051 0.066 0.000) 0.084 21.495 ( 0.051 0.066 0.000) 0.084 21.519 ( -0.030 -0.064 0.000) 0.071 21.519 ( 0.030 -0.064 0.000) 0.071 27.225 ( -0.190 1.122 0.000) 1.138 27.225 ( 0.190 1.122 0.000) 1.138 27.334 ( -0.773 0.282 0.000) 0.823 27.334 ( 0.773 0.282 0.000) 0.823 36.469 ( -4.286 12.636 0.000) 13.343 36.469 ( 4.286 12.636 0.000) 13.343 38.290 ( -17.825 -8.823 0.000) 19.889 38.290 ( 17.825 -8.823 0.000) 19.889 39.751 ( -14.096 0.429 0.000) 14.103 39.751 ( 14.096 0.429 0.000) 14.103 40.588 ( -2.189 -4.084 0.000) 4.633 40.588 ( 2.189 -4.084 0.000) 4.633 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 31.807 0.000) 31.807 2.071 ( 0.000 -29.208 0.000) 29.208 2.101 ( 0.000 43.351 0.000) 43.351 2.917 ( 0.000 -25.451 0.000) 25.451 3.167 ( 0.000 54.960 0.000) 54.960 3.539 ( 0.000 4.637 0.000) 4.637 3.667 ( 0.000 -6.333 0.000) 6.333 4.265 ( 0.000 -38.953 0.000) 38.953 4.804 ( 0.000 18.456 0.000) 18.456 4.885 ( 0.000 27.272 0.000) 27.272 5.130 ( 0.000 6.581 0.000) 6.581 5.146 ( 0.000 -12.812 0.000) 12.812 5.371 ( 0.000 -14.811 0.000) 14.811 5.535 ( 0.000 -30.953 0.000) 30.953 6.116 ( 0.000 8.983 0.000) 8.983 6.243 ( 0.000 1.770 0.000) 1.770 6.295 ( 0.000 -2.953 0.000) 2.953 6.392 ( 0.000 -15.747 0.000) 15.747 6.914 ( 0.000 9.261 0.000) 9.261 7.106 ( 0.000 -8.006 0.000) 8.006 7.653 ( 0.000 7.801 0.000) 7.801 7.699 ( 0.000 11.725 0.000) 11.725 7.873 ( 0.000 24.131 0.000) 24.131 7.990 ( 0.000 0.570 0.000) 0.570 8.474 ( 0.000 2.470 0.000) 2.470 8.531 ( 0.000 -2.637 0.000) 2.637 8.636 ( 0.000 -12.698 0.000) 12.698 8.774 ( 0.000 -19.768 0.000) 19.768 9.273 ( 0.000 1.049 0.000) 1.049 9.296 ( 0.000 -1.028 0.000) 1.028 9.552 ( 0.000 7.674 0.000) 7.674 9.653 ( 0.000 -0.225 0.000) 0.225 10.334 ( 0.000 3.916 0.000) 3.916 10.560 ( 0.000 -16.110 0.000) 16.110 10.936 ( 0.000 2.250 0.000) 2.250 10.985 ( 0.000 -2.143 0.000) 2.143 11.455 ( 0.000 1.553 0.000) 1.553 11.489 ( 0.000 -1.491 0.000) 1.491 12.266 ( 0.000 2.690 0.000) 2.690 12.316 ( 0.000 -1.219 0.000) 1.219 12.885 ( 0.000 1.057 0.000) 1.057 12.901 ( 0.000 -0.604 0.000) 0.604 13.136 ( 0.000 11.338 0.000) 11.338 13.378 ( 0.000 -10.456 0.000) 10.456 14.854 ( 0.000 10.601 0.000) 10.601 14.987 ( 0.000 -1.787 0.000) 1.787 15.831 ( 0.000 4.474 0.000) 4.474 15.917 ( 0.000 -2.786 0.000) 2.786 16.113 ( 0.000 0.136 0.000) 0.136 16.116 ( 0.000 -0.139 0.000) 0.139 16.365 ( 0.000 0.296 0.000) 0.296 16.372 ( 0.000 -0.294 0.000) 0.294 16.640 ( 0.000 4.622 0.000) 4.622 16.842 ( 0.000 -13.500 0.000) 13.500 17.608 ( 0.000 3.952 0.000) 3.952 17.679 ( 0.000 -2.579 0.000) 2.579 17.703 ( 0.000 8.577 0.000) 8.577 17.878 ( 0.000 -6.517 0.000) 6.517 18.508 ( 0.000 3.462 0.000) 3.462 18.594 ( 0.000 -3.470 0.000) 3.470 18.803 ( 0.000 1.552 0.000) 1.552 18.848 ( 0.000 -3.403 0.000) 3.403 21.503 ( 0.000 0.257 0.000) 0.257 21.507 ( 0.000 0.114 0.000) 0.114 21.508 ( 0.000 -0.152 0.000) 0.152 21.510 ( 0.000 -0.216 0.000) 0.216 27.272 ( 0.000 2.714 0.000) 2.714 27.286 ( 0.000 2.405 0.000) 2.405 27.321 ( 0.000 -1.545 0.000) 1.545 27.342 ( 0.000 -2.681 0.000) 2.681 36.511 ( 0.000 7.119 0.000) 7.119 36.587 ( 0.000 0.219 0.000) 0.219 37.900 ( 0.000 -1.891 0.000) 1.891 37.939 ( 0.000 -5.006 0.000) 5.006 39.126 ( 0.000 14.361 0.000) 14.361 39.438 ( 0.000 -13.612 0.000) 13.612 41.183 ( 0.000 -0.060 0.000) 0.060 41.187 ( 0.000 -0.457 0.000) 0.457 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 18.253 27.836 0.000) 33.287 2.222 ( 13.610 -27.849 0.000) 30.996 2.363 ( 18.475 32.287 0.000) 37.199 2.947 ( 4.783 -16.666 0.000) 17.339 3.440 ( -9.390 6.985 0.000) 11.703 3.465 ( 29.618 46.237 0.000) 54.910 3.615 ( -5.248 -8.528 0.000) 10.013 4.264 ( -2.481 -23.559 0.000) 23.689 4.450 ( -21.393 22.740 0.000) 31.221 4.769 ( -2.643 16.478 0.000) 16.688 5.060 ( -7.374 -10.105 0.000) 12.510 5.084 ( -7.562 -30.213 0.000) 31.144 5.527 ( 3.026 1.440 0.000) 3.351 5.745 ( -11.327 -16.822 0.000) 20.280 6.066 ( 16.494 10.114 0.000) 19.348 6.323 ( 7.035 1.575 0.000) 7.210 6.372 ( 6.619 -2.792 0.000) 7.184 6.397 ( 18.434 -18.101 0.000) 25.835 6.896 ( -1.704 8.242 0.000) 8.417 7.071 ( -3.324 -7.437 0.000) 8.146 7.581 ( -6.995 16.325 0.000) 17.760 7.701 ( -21.164 15.681 0.000) 26.340 7.927 ( 3.557 -3.583 0.000) 5.049 8.060 ( 9.513 6.032 0.000) 11.264 8.469 ( -0.381 2.091 0.000) 2.125 8.519 ( -1.127 -2.304 0.000) 2.565 8.552 ( -3.628 -5.523 0.000) 6.608 8.772 ( 3.038 -16.961 0.000) 17.231 9.275 ( 0.202 0.913 0.000) 0.935 9.295 ( -0.078 -0.901 0.000) 0.905 9.664 ( 9.429 2.997 0.000) 9.894 9.749 ( 7.933 -1.417 0.000) 8.059 10.264 ( -5.797 5.614 0.000) 8.070 10.522 ( -3.866 -17.554 0.000) 17.974 10.937 ( 0.077 1.991 0.000) 1.993 10.979 ( -0.574 -1.769 0.000) 1.859 11.459 ( 0.299 1.282 0.000) 1.316 11.488 ( -0.149 -1.324 0.000) 1.333 12.181 ( -7.256 4.144 0.000) 8.356 12.245 ( -6.427 -1.451 0.000) 6.589 12.899 ( 1.494 1.824 0.000) 2.357 12.930 ( 2.387 -1.080 0.000) 2.621 13.171 ( 3.508 11.034 0.000) 11.578 13.400 ( 1.901 -9.486 0.000) 9.675 14.519 ( -25.492 10.908 0.000) 27.728 14.617 ( -22.551 1.647 0.000) 22.611 16.042 ( 13.066 4.420 0.000) 13.793 16.131 ( 1.683 0.155 0.000) 1.690 16.134 ( 1.722 -0.159 0.000) 1.730 16.137 ( 14.849 -3.211 0.000) 15.192 16.349 ( -1.501 0.295 0.000) 1.530 16.356 ( -1.505 -0.293 0.000) 1.533 16.628 ( -0.113 8.008 0.000) 8.009 16.890 ( 2.927 -14.968 0.000) 15.252 17.716 ( 4.638 2.216 0.000) 5.140 17.750 ( 3.327 9.047 0.000) 9.639 17.792 ( 11.414 -4.564 0.000) 12.292 17.939 ( 5.156 -7.274 0.000) 8.916 18.470 ( -3.270 2.435 0.000) 4.077 18.539 ( -4.225 -1.510 0.000) 4.487 18.761 ( -3.627 0.432 0.000) 3.652 18.790 ( -4.474 -3.577 0.000) 5.728 21.500 ( -0.187 0.153 0.000) 0.241 21.502 ( -0.239 -0.004 0.000) 0.239 21.512 ( 0.214 -0.028 0.000) 0.216 21.513 ( 0.194 -0.119 0.000) 0.228 27.265 ( -0.541 2.018 0.000) 2.089 27.274 ( -0.805 1.380 0.000) 1.598 27.326 ( 0.267 -0.433 0.000) 0.509 27.344 ( 0.030 -2.017 0.000) 2.018 36.528 ( 3.103 10.165 0.000) 10.628 36.671 ( 5.581 -1.522 0.000) 5.785 37.846 ( 0.768 7.978 0.000) 8.015 38.116 ( 8.616 -16.636 0.000) 18.734 39.251 ( 10.783 11.323 0.000) 15.636 39.514 ( 7.265 -12.093 0.000) 14.107 41.006 ( -14.762 1.914 0.000) 14.886 41.038 ( -13.217 -1.337 0.000) 13.284 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 24.793 20.777 0.000) 32.348 2.563 ( 16.115 -23.129 0.000) 28.190 2.753 ( 20.762 18.020 0.000) 27.491 3.140 ( 12.810 -15.082 0.000) 19.788 3.174 ( -14.287 10.403 0.000) 17.673 3.437 ( -12.028 -13.116 0.000) 17.796 3.894 ( -20.831 13.234 0.000) 24.679 4.027 ( -15.543 4.028 0.000) 16.057 4.407 ( 38.498 30.927 0.000) 49.382 4.730 ( -0.432 11.345 0.000) 11.353 4.890 ( -7.815 -3.348 0.000) 8.501 5.084 ( -2.514 -19.830 0.000) 19.988 5.342 ( -8.928 -2.166 0.000) 9.187 5.614 ( 15.662 -24.361 0.000) 28.961 6.493 ( 8.178 1.414 0.000) 8.300 6.533 ( 7.907 -1.963 0.000) 8.147 6.675 ( 27.117 9.689 0.000) 28.796 6.847 ( -2.675 5.203 0.000) 5.850 6.853 ( 2.743 -0.043 0.000) 2.743 6.972 ( -6.058 -5.801 0.000) 8.388 7.088 ( -22.656 6.989 0.000) 23.709 7.263 ( -16.945 -7.058 0.000) 18.356 7.858 ( -7.100 5.853 0.000) 9.202 8.088 ( -5.762 -9.809 0.000) 11.376 8.463 ( -0.139 1.098 0.000) 1.107 8.491 ( -1.388 -1.406 0.000) 1.975 8.626 ( 6.665 10.204 0.000) 12.187 8.835 ( 0.259 -8.104 0.000) 8.108 9.281 ( 0.313 0.529 0.000) 0.615 9.293 ( -0.200 -0.535 0.000) 0.571 9.868 ( 8.828 0.246 0.000) 8.831 9.965 ( 12.517 -7.542 0.000) 14.613 10.141 ( -5.362 7.073 0.000) 8.875 10.403 ( -7.285 -17.563 0.000) 19.014 10.940 ( 0.289 1.280 0.000) 1.312 10.964 ( -0.776 -0.841 0.000) 1.144 11.467 ( 0.442 0.617 0.000) 0.759 11.483 ( -0.297 -0.855 0.000) 0.905 12.023 ( -6.370 4.165 0.000) 7.611 12.084 ( -7.930 -1.432 0.000) 8.058 12.944 ( 2.421 2.925 0.000) 3.797 12.976 ( 1.498 0.285 0.000) 1.525 13.282 ( 6.883 8.541 0.000) 10.969 13.440 ( 1.389 -5.289 0.000) 5.468 14.092 ( -13.698 7.715 0.000) 15.721 14.193 ( -16.817 -1.239 0.000) 16.862 16.179 ( 2.836 0.201 0.000) 2.843 16.184 ( 2.892 -0.206 0.000) 2.899 16.251 ( 6.374 3.158 0.000) 7.114 16.305 ( -2.654 0.285 0.000) 2.669 16.312 ( -2.676 -0.281 0.000) 2.691 16.345 ( 2.830 -5.220 0.000) 5.938 16.737 ( 12.514 10.827 0.000) 16.547 16.976 ( 5.591 -10.527 0.000) 11.920 17.722 ( -4.503 5.243 0.000) 6.911 17.741 ( -6.447 6.506 0.000) 9.159 17.983 ( 7.608 -1.963 0.000) 7.857 18.073 ( 5.558 -6.783 0.000) 8.770 18.420 ( -0.515 2.325 0.000) 2.381 18.510 ( 2.475 -5.924 0.000) 6.420 18.640 ( -6.171 2.471 0.000) 6.648 18.725 ( -2.961 -5.818 0.000) 6.528 21.497 ( -0.111 0.089 0.000) 0.142 21.498 ( -0.153 0.012 0.000) 0.154 21.516 ( 0.135 -0.027 0.000) 0.137 21.517 ( 0.111 -0.073 0.000) 0.133 27.254 ( -0.403 1.308 0.000) 1.369 27.260 ( -0.547 0.909 0.000) 1.061 27.329 ( 0.114 0.048 0.000) 0.123 27.340 ( -0.340 -0.987 0.000) 1.043 36.633 ( 6.143 11.746 0.000) 13.255 36.760 ( 2.162 2.565 0.000) 3.354 37.927 ( 6.504 5.460 0.000) 8.492 38.198 ( -1.325 -17.671 0.000) 17.720 39.521 ( 14.161 7.546 0.000) 16.046 39.701 ( 8.669 -8.559 0.000) 12.182 40.679 ( -14.463 0.990 0.000) 14.497 40.714 ( -15.638 -2.236 0.000) 15.797 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( -18.903 9.195 0.000) 21.021 2.561 ( 18.903 9.195 0.000) 21.021 3.144 ( -13.571 -12.487 0.000) 18.442 3.144 ( 13.571 -12.487 0.000) 18.442 3.215 ( -18.644 -2.782 0.000) 18.850 3.215 ( 18.644 -2.782 0.000) 18.850 3.645 ( -12.790 10.757 0.000) 16.712 3.645 ( 12.790 10.757 0.000) 16.712 4.765 ( -3.931 4.491 0.000) 5.968 4.765 ( 3.931 4.491 0.000) 5.968 4.935 ( -9.120 -4.663 0.000) 10.243 4.935 ( 9.120 -4.663 0.000) 10.243 5.697 ( -30.957 9.980 0.000) 32.526 5.697 ( 30.957 9.980 0.000) 32.526 6.558 ( -21.413 -8.934 0.000) 23.202 6.558 ( 21.413 -8.934 0.000) 23.202 6.617 ( -2.117 1.246 0.000) 2.457 6.617 ( 2.117 1.246 0.000) 2.457 6.846 ( -4.426 -1.967 0.000) 4.844 6.846 ( 4.426 -1.967 0.000) 4.844 7.226 ( -12.766 1.972 0.000) 12.917 7.226 ( 12.766 1.972 0.000) 12.917 7.864 ( -11.377 -3.277 0.000) 11.840 7.864 ( 11.377 -3.277 0.000) 11.840 8.468 ( -0.706 -0.178 0.000) 0.728 8.468 ( 0.706 -0.178 0.000) 0.728 8.762 ( -6.157 2.121 0.000) 6.512 8.762 ( 6.157 2.121 0.000) 6.512 9.287 ( -0.303 -0.007 0.000) 0.303 9.287 ( 0.303 -0.007 0.000) 0.303 10.023 ( -6.089 2.906 0.000) 6.747 10.023 ( 6.089 2.906 0.000) 6.747 10.220 ( -10.558 -12.557 0.000) 16.406 10.220 ( 10.558 -12.557 0.000) 16.406 10.949 ( -0.597 0.271 0.000) 0.656 10.949 ( 0.597 0.271 0.000) 0.656 11.476 ( -0.416 -0.164 0.000) 0.447 11.476 ( 0.416 -0.164 0.000) 0.447 11.970 ( -1.850 0.742 0.000) 1.994 11.970 ( 1.850 0.742 0.000) 1.994 12.982 ( -0.931 2.468 0.000) 2.637 12.982 ( 0.931 2.468 0.000) 2.637 13.417 ( -4.511 3.022 0.000) 5.429 13.417 ( 4.511 3.022 0.000) 5.429 13.975 ( -2.922 0.119 0.000) 2.925 13.975 ( 2.922 0.119 0.000) 2.925 16.241 ( -1.752 0.107 0.000) 1.755 16.241 ( 1.752 0.107 0.000) 1.755 16.251 ( -1.797 -0.107 0.000) 1.800 16.251 ( 1.797 -0.107 0.000) 1.800 16.331 ( -2.298 -1.173 0.000) 2.580 16.331 ( 2.298 -1.173 0.000) 2.580 17.001 ( -7.424 1.489 0.000) 7.572 17.001 ( 7.424 1.489 0.000) 7.572 17.626 ( -1.119 5.187 0.000) 5.306 17.626 ( 1.119 5.187 0.000) 5.306 18.102 ( -2.770 -3.838 0.000) 4.733 18.102 ( 2.770 -3.838 0.000) 4.733 18.475 ( -5.166 3.563 0.000) 6.275 18.475 ( 5.166 3.563 0.000) 6.275 18.643 ( -4.710 -7.182 0.000) 8.589 18.643 ( 4.710 -7.182 0.000) 8.589 21.496 ( -0.022 0.046 0.000) 0.051 21.496 ( 0.022 0.046 0.000) 0.051 21.518 ( -0.014 -0.045 0.000) 0.047 21.518 ( 0.014 -0.045 0.000) 0.047 27.252 ( -0.191 1.021 0.000) 1.039 27.252 ( 0.191 1.021 0.000) 1.039 27.333 ( -0.297 -0.279 0.000) 0.407 27.333 ( 0.297 -0.279 0.000) 0.407 36.744 ( -3.626 9.201 0.000) 9.890 36.744 ( 3.626 9.201 0.000) 9.890 38.088 ( -7.927 -7.080 0.000) 10.629 38.088 ( 7.927 -7.080 0.000) 10.629 39.758 ( -5.552 0.204 0.000) 5.555 39.758 ( 5.552 0.204 0.000) 5.555 40.510 ( -1.077 -2.238 0.000) 2.483 40.510 ( 1.077 -2.238 0.000) 2.483 ======================= Grid point 35 (13/96) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 0.000 33.361) 33.361 0.748 ( 0.000 0.000 36.665) 36.665 1.402 ( 0.000 0.000 67.043) 67.043 2.976 ( 0.000 0.000 4.186) 4.186 3.122 ( 0.000 0.000 26.029) 26.029 3.896 ( 0.000 0.000 21.010) 21.010 3.958 ( 0.000 0.000 0.195) 0.195 4.078 ( 0.000 0.000 22.083) 22.083 4.154 ( 0.000 0.000 10.475) 10.475 4.830 ( 0.000 0.000 7.649) 7.649 5.341 ( 0.000 0.000 -4.040) 4.040 5.694 ( 0.000 0.000 16.801) 16.801 5.959 ( 0.000 0.000 -0.227) 0.227 6.273 ( 0.000 0.000 3.920) 3.920 6.412 ( 0.000 0.000 -4.619) 4.619 6.418 ( 0.000 0.000 1.194) 1.194 6.429 ( 0.000 0.000 0.592) 0.592 6.597 ( 0.000 0.000 16.035) 16.035 6.653 ( 0.000 0.000 -0.163) 0.163 6.818 ( 0.000 0.000 10.209) 10.209 7.095 ( 0.000 0.000 2.830) 2.830 7.378 ( 0.000 0.000 2.318) 2.318 7.591 ( 0.000 0.000 13.335) 13.335 8.151 ( 0.000 0.000 0.511) 0.511 8.442 ( 0.000 0.000 1.660) 1.660 8.616 ( 0.000 0.000 1.228) 1.228 8.936 ( 0.000 0.000 -2.600) 2.600 9.117 ( 0.000 0.000 -4.012) 4.012 9.328 ( 0.000 0.000 7.324) 7.324 9.395 ( 0.000 0.000 -3.439) 3.439 9.397 ( 0.000 0.000 -1.713) 1.713 10.065 ( 0.000 0.000 -9.804) 9.804 10.162 ( 0.000 0.000 7.730) 7.730 10.853 ( 0.000 0.000 -2.383) 2.383 11.084 ( 0.000 0.000 4.067) 4.067 11.180 ( 0.000 0.000 -2.119) 2.119 11.411 ( 0.000 0.000 -10.018) 10.018 11.691 ( 0.000 0.000 10.963) 10.963 12.253 ( 0.000 0.000 1.815) 1.815 12.774 ( 0.000 0.000 -6.043) 6.043 12.817 ( 0.000 0.000 2.252) 2.252 13.096 ( 0.000 0.000 12.345) 12.345 13.266 ( 0.000 0.000 -1.268) 1.268 13.491 ( 0.000 0.000 -0.080) 0.080 13.748 ( 0.000 0.000 8.651) 8.651 14.288 ( 0.000 0.000 -12.709) 12.709 15.686 ( 0.000 0.000 -3.210) 3.210 15.893 ( 0.000 0.000 -4.965) 4.965 15.933 ( 0.000 0.000 -2.398) 2.398 16.253 ( 0.000 0.000 11.628) 11.628 16.311 ( 0.000 0.000 -4.019) 4.019 16.413 ( 0.000 0.000 2.416) 2.416 16.625 ( 0.000 0.000 0.318) 0.318 17.309 ( 0.000 0.000 1.035) 1.035 17.472 ( 0.000 0.000 -0.148) 0.148 17.473 ( 0.000 0.000 -1.415) 1.415 17.749 ( 0.000 0.000 -1.497) 1.497 17.763 ( 0.000 0.000 -2.586) 2.586 18.429 ( 0.000 0.000 -1.408) 1.408 18.576 ( 0.000 0.000 -2.292) 2.292 18.689 ( 0.000 0.000 -6.038) 6.038 18.901 ( 0.000 0.000 -3.075) 3.075 21.555 ( 0.000 0.000 5.465) 5.465 21.581 ( 0.000 0.000 7.096) 7.096 21.582 ( 0.000 0.000 6.053) 6.053 23.022 ( 0.000 0.000 -2.019) 2.019 27.191 ( 0.000 0.000 -0.508) 0.508 27.196 ( 0.000 0.000 -1.422) 1.422 27.325 ( 0.000 0.000 -2.131) 2.131 27.396 ( 0.000 0.000 -1.391) 1.391 36.215 ( 0.000 0.000 -1.991) 1.991 36.265 ( 0.000 0.000 -2.110) 2.110 36.484 ( 0.000 0.000 -2.223) 2.223 38.092 ( 0.000 0.000 -3.030) 3.030 38.680 ( 0.000 0.000 -3.884) 3.884 39.349 ( 0.000 0.000 -6.370) 6.370 39.614 ( 0.000 0.000 -15.273) 15.273 41.069 ( 0.000 0.000 -13.229) 13.229 ======================= Grid point 36 (14/96) ======================= q-point: ( 0.17 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 38.749 0.000 17.685) 42.594 1.339 ( 29.304 0.000 33.743) 44.691 2.099 ( 63.815 0.000 34.679) 72.629 3.036 ( 7.499 0.000 4.201) 8.596 3.295 ( 13.234 0.000 23.227) 26.733 3.665 ( -16.988 0.000 22.315) 28.045 3.820 ( -11.774 0.000 -0.140) 11.775 4.131 ( -2.518 0.000 10.762) 11.053 4.193 ( 7.286 0.000 20.587) 21.839 4.933 ( -16.011 0.000 6.170) 17.158 5.327 ( -7.000 0.000 2.573) 7.458 5.570 ( -6.034 0.000 6.196) 8.649 6.039 ( 14.814 0.000 -8.746) 17.203 6.181 ( -22.492 0.000 -2.785) 22.664 6.234 ( 5.943 0.000 -3.656) 6.977 6.392 ( -3.623 0.000 0.833) 3.717 6.450 ( 0.364 0.000 8.335) 8.343 6.682 ( 6.134 0.000 16.687) 17.778 6.803 ( 2.103 0.000 13.093) 13.261 7.052 ( -3.358 0.000 1.912) 3.864 7.249 ( 29.831 0.000 -8.157) 30.926 7.565 ( -0.036 0.000 1.035) 1.036 7.582 ( 6.741 0.000 6.541) 9.393 8.061 ( -1.083 0.000 -0.464) 1.179 8.452 ( 0.807 0.000 2.164) 2.309 8.588 ( -3.729 0.000 0.237) 3.737 8.830 ( -17.186 0.000 -1.635) 17.264 8.919 ( -2.040 0.000 -3.547) 4.092 9.327 ( -1.450 0.000 -1.561) 2.130 9.340 ( 0.958 0.000 7.655) 7.714 9.687 ( 11.363 0.000 0.972) 11.405 9.989 ( -6.521 0.000 -8.669) 10.848 10.303 ( 11.470 0.000 -5.645) 12.784 10.843 ( -0.360 0.000 -3.492) 3.510 11.062 ( -2.168 0.000 3.437) 4.064 11.157 ( -3.396 0.000 -3.606) 4.953 11.429 ( 1.963 0.000 -7.500) 7.753 11.717 ( 2.741 0.000 10.652) 10.999 12.044 ( -23.456 0.000 16.422) 28.633 12.351 ( -16.590 0.000 11.188) 20.010 12.874 ( 5.377 0.000 1.792) 5.668 12.940 ( -3.267 0.000 10.848) 11.329 13.012 ( -5.425 0.000 11.108) 12.361 13.613 ( 8.849 0.000 0.479) 8.862 13.651 ( -4.331 0.000 3.990) 5.889 14.232 ( -7.567 0.000 -11.831) 14.044 15.947 ( 6.346 0.000 -6.484) 9.073 16.002 ( 9.814 0.000 -5.983) 11.494 16.055 ( 7.885 0.000 -6.256) 10.066 16.293 ( -1.672 0.000 -4.129) 4.454 16.298 ( 3.938 0.000 11.028) 11.710 16.415 ( 0.551 0.000 3.455) 3.499 16.599 ( -1.944 0.000 0.911) 2.147 17.350 ( -0.095 0.000 -3.464) 3.465 17.422 ( -2.953 0.000 0.279) 2.966 17.713 ( -2.204 0.000 -2.914) 3.653 17.871 ( 12.676 0.000 -17.258) 21.414 17.905 ( 11.059 0.000 -3.483) 11.594 18.383 ( -4.265 0.000 -1.375) 4.481 18.584 ( 4.658 0.000 -9.159) 10.275 18.666 ( -2.613 0.000 -4.999) 5.641 18.906 ( 0.385 0.000 -3.572) 3.593 21.555 ( 0.040 0.000 5.576) 5.576 21.578 ( -0.253 0.000 6.960) 6.965 21.588 ( 0.570 0.000 6.471) 6.496 22.191 ( -35.295 0.000 33.821) 48.884 27.183 ( 0.023 0.000 -1.380) 1.380 27.195 ( -0.094 0.000 -1.556) 1.558 27.317 ( -0.658 0.000 -1.913) 2.023 27.380 ( -1.445 0.000 -1.304) 1.946 36.227 ( 1.189 0.000 -2.113) 2.425 36.276 ( 0.855 0.000 -2.225) 2.383 37.542 ( 23.057 0.000 -20.096) 30.586 38.801 ( 18.959 0.000 -13.731) 23.410 39.139 ( -15.874 0.000 -7.819) 17.695 39.244 ( 68.369 0.000 -65.213) 94.483 39.720 ( 5.754 0.000 -14.576) 15.670 40.949 ( -10.927 0.000 -12.588) 16.668 ======================= Grid point 37 (15/96) ======================= q-point: ( 0.33 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 30.019 0.000 31.249) 43.332 2.056 ( 41.471 0.000 8.393) 42.312 3.136 ( -21.239 0.000 20.906) 29.802 3.321 ( 12.389 0.000 2.602) 12.659 3.350 ( 10.367 0.000 4.981) 11.501 3.636 ( 25.056 0.000 5.846) 25.729 3.678 ( 16.971 0.000 22.156) 27.909 4.083 ( 5.387 0.000 12.995) 14.067 4.368 ( 10.162 0.000 19.043) 21.585 4.456 ( -22.796 0.000 8.484) 24.324 5.019 ( -18.803 0.000 14.285) 23.614 5.406 ( -7.515 0.000 1.794) 7.726 5.638 ( -23.488 0.000 0.694) 23.498 6.153 ( -26.031 0.000 -0.012) 26.031 6.255 ( 7.386 0.000 -7.405) 10.459 6.545 ( -2.885 0.000 5.407) 6.129 6.699 ( 20.510 0.000 2.897) 20.713 6.778 ( -10.916 0.000 8.502) 13.836 6.826 ( 16.495 0.000 9.839) 19.206 6.896 ( 7.079 0.000 13.581) 15.316 7.308 ( -7.165 0.000 16.037) 17.565 7.575 ( 7.467 0.000 0.031) 7.467 8.017 ( -9.758 0.000 -1.339) 9.850 8.092 ( 25.031 0.000 -10.516) 27.150 8.357 ( -15.640 0.000 -4.568) 16.294 8.475 ( 1.530 0.000 2.588) 3.006 8.604 ( -4.548 0.000 5.200) 6.909 8.849 ( -5.379 0.000 -5.369) 7.600 9.306 ( -0.570 0.000 -1.551) 1.652 9.345 ( -1.086 0.000 5.855) 5.955 9.824 ( 2.627 0.000 3.119) 4.078 9.856 ( -4.338 0.000 -5.288) 6.839 10.565 ( 12.863 0.000 -10.544) 16.632 10.858 ( 1.861 0.000 -3.775) 4.209 10.998 ( -3.770 0.000 1.498) 4.057 11.028 ( -8.457 0.000 -6.500) 10.666 11.480 ( 2.693 0.000 -1.676) 3.172 11.681 ( -10.178 0.000 13.262) 16.717 11.812 ( 6.338 0.000 9.145) 11.127 12.144 ( -8.515 0.000 5.903) 10.361 12.911 ( -0.745 0.000 7.437) 7.474 12.924 ( -2.323 0.000 8.467) 8.780 13.041 ( 10.017 0.000 2.118) 10.239 13.512 ( -9.411 0.000 1.460) 9.524 13.787 ( 7.404 0.000 -0.429) 7.417 14.060 ( -7.656 0.000 -6.270) 9.896 16.065 ( 5.349 0.000 -5.924) 7.982 16.162 ( 3.620 0.000 -2.670) 4.498 16.204 ( 5.382 0.000 -7.003) 8.832 16.245 ( -2.829 0.000 -4.416) 5.244 16.397 ( 5.116 0.000 8.617) 10.021 16.494 ( 7.862 0.000 4.724) 9.172 16.574 ( 1.968 0.000 1.840) 2.694 17.238 ( -12.232 0.000 -3.920) 12.845 17.395 ( 0.980 0.000 0.564) 1.131 17.618 ( -6.459 0.000 -1.344) 6.597 17.958 ( 3.221 0.000 -4.455) 5.498 18.143 ( 10.290 0.000 -5.347) 11.596 18.262 ( -6.611 0.000 -0.851) 6.666 18.521 ( -7.324 0.000 -7.410) 10.418 18.782 ( 7.708 0.000 -10.324) 12.884 18.911 ( -0.096 0.000 -5.093) 5.094 21.557 ( 0.191 0.000 5.887) 5.890 21.571 ( -0.392 0.000 6.648) 6.660 21.607 ( 1.346 0.000 7.950) 8.063 21.775 ( -10.008 0.000 20.025) 22.387 27.187 ( 0.122 0.000 -2.095) 2.099 27.192 ( -0.204 0.000 -1.865) 1.876 27.307 ( -0.109 0.000 -1.428) 1.432 27.345 ( -1.694 0.000 -1.153) 2.049 36.259 ( 1.671 0.000 -2.350) 2.884 36.292 ( 0.451 0.000 -2.438) 2.479 37.907 ( 17.707 0.000 -8.776) 19.763 38.756 ( -20.464 0.000 -7.898) 21.935 39.205 ( 20.572 0.000 -10.933) 23.297 39.771 ( -2.040 0.000 -15.940) 16.070 40.109 ( 21.203 0.000 -42.506) 47.501 40.667 ( -14.527 0.000 -12.595) 19.227 ======================= Grid point 38 (16/96) ======================= q-point: (-0.50 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -29.625 0.000 26.001) 39.417 2.570 ( 29.625 0.000 26.001) 39.417 2.861 ( -34.457 0.000 4.047) 34.694 2.861 ( 34.457 0.000 4.047) 34.694 3.662 ( -15.813 0.000 -0.332) 15.816 3.662 ( 15.813 0.000 -0.332) 15.816 4.030 ( -16.611 0.000 18.520) 24.878 4.030 ( 16.611 0.000 18.520) 24.878 4.638 ( -15.823 0.000 16.984) 23.212 4.638 ( 15.823 0.000 16.984) 23.212 5.085 ( -51.803 0.000 5.723) 52.118 5.085 ( 51.803 0.000 5.723) 52.118 5.408 ( -14.767 0.000 2.375) 14.957 5.408 ( 14.767 0.000 2.375) 14.957 6.394 ( -6.513 0.000 -3.505) 7.397 6.394 ( 6.513 0.000 -3.505) 7.397 6.776 ( -1.307 0.000 16.006) 16.059 6.776 ( 1.307 0.000 16.006) 16.059 7.086 ( -9.409 0.000 13.400) 16.374 7.086 ( 9.409 0.000 13.400) 16.374 7.480 ( -26.247 0.000 -1.940) 26.319 7.480 ( 26.247 0.000 -1.940) 26.319 7.953 ( -14.288 0.000 -0.761) 14.308 7.953 ( 14.288 0.000 -0.761) 14.308 8.508 ( -0.190 0.000 -0.012) 0.190 8.508 ( 0.190 0.000 -0.012) 0.190 8.631 ( -14.645 0.000 -3.337) 15.020 8.631 ( 14.645 0.000 -3.337) 15.020 9.310 ( -1.233 0.000 0.468) 1.319 9.310 ( 1.233 0.000 0.468) 1.319 9.832 ( -0.721 0.000 0.077) 0.725 9.832 ( 0.721 0.000 0.077) 0.725 10.818 ( -11.089 0.000 -8.831) 14.176 10.818 ( 11.089 0.000 -8.831) 14.176 10.919 ( -3.371 0.000 -1.407) 3.653 10.919 ( 3.371 0.000 -1.407) 3.653 11.547 ( -4.091 0.000 4.491) 6.076 11.547 ( 4.091 0.000 4.491) 6.076 11.967 ( -8.265 0.000 7.239) 10.987 11.967 ( 8.265 0.000 7.239) 10.987 12.902 ( -0.030 0.000 7.597) 7.597 12.902 ( 0.030 0.000 7.597) 7.597 13.279 ( -12.159 0.000 0.883) 12.191 13.279 ( 12.159 0.000 0.883) 12.191 13.923 ( -6.038 0.000 -2.391) 6.494 13.923 ( 6.038 0.000 -2.391) 6.494 16.166 ( -4.328 0.000 -5.112) 6.698 16.166 ( 4.328 0.000 -5.112) 6.698 16.222 ( -1.968 0.000 -2.999) 3.588 16.222 ( 1.968 0.000 -2.999) 3.588 16.492 ( -3.589 0.000 5.277) 6.382 16.492 ( 3.589 0.000 5.277) 6.382 16.883 ( -19.634 0.000 -1.250) 19.674 16.883 ( 19.634 0.000 -1.250) 19.674 17.474 ( -6.297 0.000 -0.135) 6.299 17.474 ( 6.297 0.000 -0.135) 6.299 18.085 ( -7.949 0.000 -2.266) 8.266 18.085 ( 7.949 0.000 -2.266) 8.266 18.357 ( -8.567 0.000 -5.318) 10.083 18.357 ( 8.567 0.000 -5.318) 10.083 18.887 ( -2.676 0.000 -7.668) 8.121 18.887 ( 2.676 0.000 -7.668) 8.121 21.563 ( -0.360 0.000 6.282) 6.292 21.563 ( 0.360 0.000 6.282) 6.292 21.651 ( -3.327 0.000 11.545) 12.015 21.651 ( 3.327 0.000 11.545) 12.015 27.188 ( -0.094 0.000 -2.132) 2.134 27.188 ( 0.094 0.000 -2.132) 2.134 27.316 ( -0.976 0.000 -1.151) 1.509 27.316 ( 0.976 0.000 -1.151) 1.509 36.288 ( -0.879 0.000 -2.508) 2.657 36.288 ( 0.879 0.000 -2.508) 2.657 38.316 ( -21.165 0.000 -7.717) 22.528 38.316 ( 21.165 0.000 -7.717) 22.528 39.594 ( -14.983 0.000 -14.491) 20.844 39.594 ( 14.983 0.000 -14.491) 20.844 40.401 ( -11.147 0.000 -20.613) 23.434 40.401 ( 11.147 0.000 -20.613) 23.434 ======================= Grid point 42 (17/96) ======================= q-point: ( 0.00 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 25.164 28.072) 37.700 1.294 ( 0.000 38.485 18.936) 42.892 2.048 ( 0.000 53.981 38.943) 66.562 2.897 ( 0.000 -19.348 24.139) 30.936 3.334 ( 0.000 -0.057 -9.546) 9.547 3.754 ( 0.000 -2.766 21.428) 21.606 4.035 ( 0.000 -3.862 22.052) 22.388 4.161 ( 0.000 22.867 -7.410) 24.037 4.494 ( 0.000 18.805 10.740) 21.656 4.850 ( 0.000 -1.313 11.723) 11.797 5.149 ( 0.000 -12.539 -3.935) 13.142 5.581 ( 0.000 -8.306 18.689) 20.451 5.768 ( 0.000 -18.041 -0.604) 18.051 5.988 ( 0.000 -5.254 -0.858) 5.324 6.090 ( 0.000 -21.661 -3.293) 21.910 6.314 ( 0.000 1.873 8.495) 8.699 6.490 ( 0.000 -6.635 10.407) 12.342 6.757 ( 0.000 -9.643 2.002) 9.848 6.869 ( 0.000 6.521 12.752) 14.323 7.094 ( 0.000 29.065 -3.658) 29.295 7.247 ( 0.000 19.497 0.424) 19.501 7.435 ( 0.000 2.976 6.508) 7.156 7.566 ( 0.000 2.004 10.829) 11.012 8.088 ( 0.000 -5.291 0.324) 5.301 8.445 ( 0.000 -0.120 0.204) 0.237 8.588 ( 0.000 -2.676 0.288) 2.692 8.903 ( 0.000 -7.554 -3.620) 8.377 9.085 ( 0.000 -6.714 -2.524) 7.172 9.329 ( 0.000 0.828 5.161) 5.227 9.352 ( 0.000 -0.929 -0.346) 0.992 9.394 ( 0.000 2.289 0.081) 2.291 9.772 ( 0.000 -8.200 10.590) 13.394 10.273 ( 0.000 0.882 -3.722) 3.825 10.911 ( 0.000 3.497 -1.364) 3.754 10.916 ( 0.000 -16.510 -2.818) 16.749 11.104 ( 0.000 -2.520 5.674) 6.209 11.409 ( 0.000 -0.106 -9.033) 9.034 11.516 ( 0.000 -7.946 10.186) 12.919 12.315 ( 0.000 3.625 1.787) 4.042 12.401 ( 0.000 -8.899 9.102) 12.730 12.901 ( 0.000 6.102 1.638) 6.318 12.948 ( 0.000 0.007 8.684) 8.684 13.086 ( 0.000 0.443 12.261) 12.269 13.616 ( 0.000 -6.444 4.417) 7.812 14.429 ( 0.000 11.418 -13.458) 17.649 14.547 ( 0.000 23.337 -28.217) 36.617 15.697 ( 0.000 1.057 -3.708) 3.856 15.826 ( 0.000 -2.014 -5.551) 5.905 16.088 ( 0.000 6.073 -6.081) 8.594 16.250 ( 0.000 -0.597 6.855) 6.881 16.320 ( 0.000 1.092 0.470) 1.189 16.404 ( 0.000 -0.616 3.682) 3.733 16.630 ( 0.000 0.833 1.434) 1.659 17.222 ( 0.000 -10.188 4.084) 10.976 17.512 ( 0.000 3.880 -0.740) 3.950 17.529 ( 0.000 4.438 -1.524) 4.692 17.704 ( 0.000 -2.334 -2.268) 3.255 17.847 ( 0.000 3.371 -6.852) 7.636 18.441 ( 0.000 1.277 -1.405) 1.899 18.559 ( 0.000 -0.043 -3.990) 3.990 18.699 ( 0.000 0.796 -6.496) 6.545 18.854 ( 0.000 -4.743 -5.428) 7.208 21.557 ( 0.000 0.188 5.450) 5.453 21.578 ( 0.000 -0.292 5.919) 5.926 21.591 ( 0.000 0.965 7.884) 7.943 22.141 ( 0.000 -33.505 33.741) 47.550 27.199 ( 0.000 1.774 -1.407) 2.264 27.221 ( 0.000 1.672 -1.567) 2.291 27.318 ( 0.000 -0.637 -2.216) 2.306 27.377 ( 0.000 -1.676 -1.357) 2.157 36.295 ( 0.000 7.485 -3.196) 8.139 36.514 ( 0.000 2.347 -2.602) 3.504 37.590 ( 0.000 33.452 -34.489) 48.047 38.034 ( 0.000 -4.982 -2.817) 5.723 38.673 ( 0.000 6.899 -11.627) 13.520 39.522 ( 0.000 -8.231 -15.247) 17.326 40.139 ( 0.000 44.478 -48.632) 65.904 41.042 ( 0.000 -2.492 -14.728) 14.937 ======================= Grid point 43 (18/96) ======================= q-point: ( 0.17 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 23.772 17.573 25.847) 39.268 1.781 ( 30.755 30.358 15.497) 45.909 2.517 ( 44.995 35.532 26.011) 62.958 3.015 ( 10.098 -13.158 20.126) 26.080 3.216 ( -1.051 -0.112 3.013) 3.193 3.603 ( -13.643 1.157 22.068) 25.970 3.988 ( -8.740 11.683 2.275) 14.766 4.034 ( -1.035 -3.088 18.789) 19.069 4.502 ( -2.042 15.667 10.017) 18.707 4.773 ( -18.076 -11.134 9.995) 23.465 5.279 ( -1.802 -2.910 1.863) 3.897 5.484 ( -7.935 -7.212 7.720) 13.213 5.737 ( 12.948 -15.034 0.592) 19.850 6.018 ( 9.147 -9.702 -2.604) 13.586 6.121 ( -17.138 -11.994 -2.190) 21.033 6.420 ( 7.219 -0.380 10.112) 12.431 6.573 ( 7.917 -5.784 10.587) 14.429 6.756 ( 12.604 -10.383 -0.584) 16.340 6.888 ( -0.805 10.690 7.389) 13.021 6.971 ( -3.852 16.829 4.066) 17.736 7.389 ( -1.804 10.991 1.029) 11.186 7.440 ( -0.478 -5.049 13.736) 14.642 7.737 ( 11.321 11.666 -2.799) 16.496 8.040 ( 0.130 -4.140 -2.197) 4.689 8.447 ( -0.237 -1.068 0.020) 1.095 8.557 ( -3.815 -2.961 -0.950) 4.922 8.744 ( -12.049 -5.006 0.547) 13.060 8.990 ( -4.610 -1.487 -2.683) 5.537 9.274 ( -0.419 -1.355 -2.623) 2.982 9.350 ( 0.555 0.585 7.410) 7.453 9.697 ( 14.660 0.031 -2.267) 14.834 9.844 ( 5.964 -9.536 2.404) 11.502 10.211 ( -3.223 -2.411 -1.036) 4.156 10.875 ( -2.560 -10.639 -4.365) 11.781 10.919 ( -0.883 -2.277 -1.320) 2.776 11.092 ( -1.514 -2.386 5.744) 6.401 11.420 ( 1.209 -0.459 -7.803) 7.909 11.521 ( 0.395 -7.603 9.396) 12.094 12.191 ( -12.339 5.653 7.743) 15.625 12.284 ( -6.393 -1.207 5.241) 8.355 12.938 ( 0.166 1.974 7.578) 7.833 12.955 ( 4.464 5.395 1.324) 7.126 13.090 ( -1.036 2.087 11.815) 12.043 13.604 ( -1.595 -4.818 4.318) 6.664 14.038 ( -19.264 24.399 -7.058) 31.879 14.340 ( -11.840 8.548 -12.333) 19.115 15.898 ( 7.348 -2.355 -5.527) 9.491 15.965 ( 12.033 -1.425 -8.694) 14.913 16.138 ( 3.894 3.816 -4.495) 7.066 16.270 ( 0.244 -1.275 -1.514) 1.995 16.335 ( 2.863 2.424 7.843) 8.694 16.415 ( 1.479 -0.050 4.409) 4.651 16.593 ( -2.685 0.682 2.525) 3.749 17.214 ( -1.410 -9.947 1.083) 10.105 17.529 ( 0.790 6.993 -2.763) 7.561 17.699 ( -0.788 -0.914 -1.556) 1.970 17.841 ( 18.139 -3.253 -7.575) 19.924 17.922 ( 4.469 0.808 -8.273) 9.437 18.439 ( -2.267 3.984 -3.227) 5.606 18.485 ( -0.413 -5.057 -2.546) 5.677 18.669 ( -3.929 0.491 -6.521) 7.629 18.844 ( -0.654 -5.721 -4.703) 7.435 21.557 ( 0.063 0.215 5.586) 5.590 21.580 ( 0.049 -0.144 6.591) 6.593 21.590 ( 0.099 0.637 7.341) 7.370 21.929 ( -13.441 -14.802 27.897) 34.322 27.201 ( 0.173 1.724 -1.648) 2.391 27.217 ( -0.367 1.600 -1.706) 2.367 27.313 ( -0.383 -0.365 -2.016) 2.084 27.367 ( -1.002 -1.286 -1.453) 2.183 36.281 ( 1.096 7.863 -2.516) 8.328 36.531 ( 0.012 11.170 -2.939) 11.551 37.625 ( 6.622 6.101 -13.245) 16.016 38.487 ( 17.991 -23.898 -9.484) 31.381 38.878 ( 17.892 6.820 -16.159) 25.055 39.543 ( 4.421 -5.564 -19.054) 20.337 40.183 ( 3.490 31.332 -44.257) 54.338 40.919 ( -11.142 -2.676 -13.785) 17.926 ======================= Grid point 44 (19/96) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 29.931 10.134 24.630) 40.065 2.426 ( 32.560 23.202 11.620) 41.635 3.143 ( -15.541 0.481 13.695) 20.720 3.195 ( 11.584 -9.472 9.201) 17.566 3.371 ( 5.766 -3.541 13.226) 14.857 3.660 ( 24.528 12.102 14.111) 30.777 3.771 ( -10.621 7.078 3.628) 13.269 4.034 ( 0.369 -8.975 21.556) 23.352 4.242 ( 1.299 -4.307 3.334) 5.599 4.628 ( 4.106 14.445 18.557) 23.872 5.058 ( -14.136 2.337 14.551) 20.421 5.318 ( -5.977 -6.271 2.545) 9.029 5.555 ( -22.978 -8.254 1.289) 24.450 6.037 ( 7.996 -10.769 -2.039) 13.567 6.493 ( -9.782 8.483 -3.586) 13.435 6.570 ( 4.838 2.583 6.936) 8.842 6.659 ( 15.907 2.805 -0.252) 16.155 6.742 ( 4.605 -0.939 12.714) 13.555 6.861 ( -4.785 4.372 6.439) 9.136 6.952 ( 0.923 4.690 12.852) 13.712 7.240 ( -4.673 -5.365 11.990) 13.942 7.482 ( 7.194 -9.017 3.093) 11.942 7.896 ( -7.509 -5.547 -0.258) 9.340 8.161 ( 14.504 -0.300 -8.686) 16.909 8.298 ( -12.990 -0.790 -5.985) 14.325 8.492 ( 0.424 0.947 1.464) 1.795 8.594 ( -2.781 0.607 5.603) 6.285 8.888 ( -6.687 -0.050 -4.386) 7.998 9.281 ( 0.866 -1.081 -2.616) 2.960 9.348 ( -1.275 0.004 5.650) 5.792 9.856 ( 3.011 1.877 0.179) 3.552 9.922 ( 0.035 5.402 -3.205) 6.281 10.308 ( 12.043 -17.303 -2.851) 21.273 10.770 ( -7.677 -17.037 -5.730) 19.545 10.916 ( 1.143 2.904 -1.114) 3.314 11.037 ( -3.483 -0.481 4.301) 5.556 11.456 ( 1.965 -1.444 -3.666) 4.403 11.524 ( -0.447 -5.931 6.374) 8.718 11.990 ( -4.631 7.247 7.733) 11.566 12.137 ( -7.534 -0.140 4.736) 8.900 12.948 ( 0.908 3.441 7.138) 7.976 13.016 ( -1.739 4.736 7.404) 8.960 13.127 ( 8.270 7.074 3.240) 11.355 13.523 ( -6.617 0.388 2.806) 7.198 13.872 ( -0.352 6.658 -2.864) 7.257 14.090 ( -10.656 2.507 -6.709) 12.839 16.037 ( 5.787 -1.415 -7.146) 9.304 16.131 ( 3.776 -2.372 -5.348) 6.963 16.223 ( 2.147 0.907 -4.257) 4.854 16.245 ( -1.508 0.000 -3.279) 3.610 16.411 ( 3.405 1.065 8.009) 8.768 16.532 ( -0.372 -2.722 3.986) 4.841 16.570 ( 12.373 6.407 3.295) 14.318 17.165 ( -4.541 -6.194 -0.930) 7.736 17.496 ( -3.959 8.178 -2.800) 9.508 17.636 ( -5.435 1.881 -1.425) 5.925 17.979 ( 3.862 1.085 -3.482) 5.312 18.111 ( 8.453 -3.343 -6.359) 11.094 18.326 ( -4.859 4.532 -1.536) 6.820 18.525 ( -6.870 0.461 -7.708) 10.335 18.647 ( 7.932 -9.500 -5.558) 13.567 18.829 ( -1.091 -6.943 -4.910) 8.573 21.560 ( 0.212 0.262 5.974) 5.983 21.575 ( -0.416 0.331 7.005) 7.025 21.602 ( 1.061 -0.286 7.668) 7.746 21.724 ( -6.381 -3.755 16.960) 18.506 27.203 ( -0.017 1.391 -1.857) 2.320 27.208 ( -0.405 1.376 -1.980) 2.445 27.309 ( 0.078 0.068 -1.649) 1.652 27.341 ( -1.317 -0.511 -1.425) 2.007 36.345 ( 4.341 9.481 -2.636) 10.755 36.506 ( -2.314 14.044 -3.080) 14.563 37.858 ( 15.094 -3.344 -8.099) 17.453 38.531 ( -10.203 -17.181 -7.180) 21.233 39.251 ( 18.102 3.686 -12.881) 22.521 39.675 ( 3.700 -6.605 -18.027) 19.552 40.261 ( 4.079 9.648 -31.963) 33.636 40.632 ( -14.695 -2.925 -12.737) 19.665 ======================= Grid point 45 (20/96) ======================= q-point: (-0.50 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( -27.957 6.286 22.838) 36.643 2.629 ( 27.957 6.286 22.838) 36.643 3.107 ( -28.772 17.958 6.341) 34.504 3.107 ( 28.772 17.958 6.341) 34.504 3.511 ( -7.811 -10.215 2.366) 13.075 3.511 ( 7.811 -10.215 2.366) 13.075 3.800 ( -8.025 -15.880 16.742) 24.431 3.800 ( 8.025 -15.880 16.742) 24.431 4.783 ( -9.851 9.781 16.937) 21.899 4.783 ( 9.851 9.781 16.937) 21.899 5.097 ( -29.216 -2.387 5.951) 29.911 5.097 ( 29.216 -2.387 5.951) 29.911 5.485 ( -32.606 8.046 2.402) 33.670 5.485 ( 32.606 8.046 2.402) 33.670 6.490 ( -10.409 6.933 -3.244) 12.920 6.490 ( 10.409 6.933 -3.244) 12.920 6.788 ( -0.568 0.696 15.206) 15.232 6.788 ( 0.568 0.696 15.206) 15.232 7.067 ( -8.386 -1.235 13.215) 15.700 7.067 ( 8.386 -1.235 13.215) 15.700 7.326 ( -25.685 -11.729 -0.631) 28.243 7.326 ( 25.685 -11.729 -0.631) 28.243 7.926 ( -16.096 -3.119 -1.099) 16.432 7.926 ( 16.096 -3.119 -1.099) 16.432 8.465 ( -5.550 -2.464 -3.291) 6.907 8.465 ( 5.550 -2.464 -3.291) 6.907 8.675 ( -12.022 3.312 -0.872) 12.500 8.675 ( 12.022 3.312 -0.872) 12.500 9.309 ( -1.848 -0.326 0.531) 1.950 9.309 ( 1.848 -0.326 0.531) 1.950 9.902 ( -1.736 5.494 -0.550) 5.788 9.902 ( 1.736 5.494 -0.550) 5.788 10.568 ( -11.586 -17.967 -5.535) 22.084 10.568 ( 11.586 -17.967 -5.535) 22.084 10.964 ( -3.194 1.592 1.226) 3.773 10.964 ( 3.194 1.592 1.226) 3.773 11.497 ( -1.911 -2.913 1.359) 3.739 11.497 ( 1.911 -2.913 1.359) 3.739 12.001 ( -4.633 1.873 6.069) 7.862 12.001 ( 4.633 1.873 6.069) 7.862 12.975 ( -1.686 5.331 7.491) 9.348 12.975 ( 1.686 5.331 7.491) 9.348 13.336 ( -10.573 4.650 1.437) 11.640 13.336 ( 10.573 4.650 1.437) 11.640 13.928 ( -5.113 0.230 -3.194) 6.033 13.928 ( 5.113 0.230 -3.194) 6.033 16.134 ( -3.248 -2.203 -7.063) 8.080 16.134 ( 3.248 -2.203 -7.063) 8.080 16.230 ( -1.110 0.438 -1.631) 2.021 16.230 ( 1.110 0.438 -1.631) 2.021 16.481 ( -3.030 -0.714 6.278) 7.008 16.481 ( 3.030 -0.714 6.278) 7.008 16.927 ( -17.383 3.242 -1.576) 17.752 16.927 ( 17.383 3.242 -1.576) 17.752 17.505 ( -5.437 3.143 -0.715) 6.320 17.505 ( 5.437 3.143 -0.715) 6.320 18.106 ( -6.679 0.427 -3.238) 7.435 18.106 ( 6.679 0.427 -3.238) 7.435 18.368 ( -7.218 1.525 -4.737) 8.768 18.368 ( 7.218 1.525 -4.737) 8.768 18.779 ( -4.173 -8.606 -6.044) 11.314 18.779 ( 4.173 -8.606 -6.044) 11.314 21.567 ( -0.386 0.306 6.505) 6.523 21.567 ( 0.386 0.306 6.505) 6.523 21.637 ( -2.541 -1.109 10.554) 10.912 21.637 ( 2.541 -1.109 10.554) 10.912 27.203 ( -0.099 1.259 -1.993) 2.360 27.203 ( 0.099 1.259 -1.993) 2.360 27.318 ( -0.821 0.022 -1.453) 1.669 27.318 ( 0.821 0.022 -1.453) 1.669 36.437 ( -4.162 12.272 -2.961) 13.293 36.437 ( 4.162 12.272 -2.961) 13.293 38.213 ( -17.891 -8.597 -7.452) 21.203 38.213 ( 17.891 -8.597 -7.452) 21.203 39.588 ( -12.056 -0.515 -15.356) 19.530 39.588 ( 12.056 -0.515 -15.356) 19.530 40.381 ( -8.554 -1.510 -18.069) 20.048 40.381 ( 8.554 -1.510 -18.069) 20.048 ======================= Grid point 49 (21/96) ======================= q-point: ( 0.00 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.000 25.599 24.210) 35.234 2.068 ( 0.000 17.676 7.404) 19.164 2.469 ( 0.000 -5.374 25.048) 25.618 2.979 ( 0.000 -26.126 5.914) 26.786 3.305 ( 0.000 54.769 15.152) 56.826 3.792 ( 0.000 4.762 22.650) 23.146 3.920 ( 0.000 -6.133 22.773) 23.584 4.322 ( 0.000 -36.168 6.350) 36.722 4.763 ( 0.000 29.708 -8.221) 30.825 4.953 ( 0.000 14.828 11.735) 18.910 5.164 ( 0.000 9.735 5.314) 11.091 5.330 ( 0.000 -14.288 10.724) 17.865 5.419 ( 0.000 -12.393 9.399) 15.554 5.502 ( 0.000 -30.816 -2.282) 30.901 6.050 ( 0.000 8.634 -3.951) 9.495 6.299 ( 0.000 -12.014 -0.646) 12.032 6.369 ( 0.000 3.409 10.705) 11.235 6.485 ( 0.000 -8.759 10.470) 13.650 7.065 ( 0.000 9.492 13.053) 16.140 7.251 ( 0.000 -6.752 11.686) 13.497 7.654 ( 0.000 7.956 0.123) 7.957 7.676 ( 0.000 12.900 -1.711) 13.013 7.860 ( 0.000 22.310 -0.022) 22.310 7.982 ( 0.000 -0.714 -0.397) 0.817 8.383 ( 0.000 -6.363 -7.692) 9.983 8.472 ( 0.000 -9.432 -5.395) 10.866 8.711 ( 0.000 -3.862 6.498) 7.559 8.821 ( 0.000 -12.912 4.683) 13.735 9.354 ( 0.000 0.948 6.229) 6.301 9.362 ( 0.000 0.391 4.051) 4.070 9.522 ( 0.000 7.747 -2.214) 8.057 9.664 ( 0.000 -4.707 1.010) 4.814 10.312 ( 0.000 5.169 -1.050) 5.275 10.540 ( 0.000 -15.395 -1.386) 15.457 10.983 ( 0.000 3.177 2.043) 3.777 11.048 ( 0.000 -2.827 4.504) 5.318 11.409 ( 0.000 0.147 -5.733) 5.735 11.424 ( 0.000 -1.714 0.113) 1.718 12.343 ( 0.000 0.406 5.271) 5.287 12.356 ( 0.000 0.087 3.052) 3.054 12.965 ( 0.000 0.805 6.926) 6.973 12.972 ( 0.000 0.404 5.293) 5.308 13.204 ( 0.000 9.702 7.416) 12.211 13.429 ( 0.000 -10.140 5.229) 11.409 14.682 ( 0.000 9.563 -15.264) 18.013 14.775 ( 0.000 1.747 -18.229) 18.312 15.734 ( 0.000 2.208 -5.265) 5.710 15.784 ( 0.000 -2.173 -6.488) 6.842 16.174 ( 0.000 2.622 -3.407) 4.299 16.222 ( 0.000 -1.874 -0.206) 1.885 16.358 ( 0.000 1.927 5.683) 6.001 16.389 ( 0.000 -0.906 5.078) 5.158 16.699 ( 0.000 6.598 4.660) 8.078 16.931 ( 0.000 -13.973 6.898) 15.583 17.599 ( 0.000 3.555 -0.913) 3.671 17.660 ( 0.000 -2.152 -1.870) 2.851 17.669 ( 0.000 7.905 -3.154) 8.512 17.824 ( 0.000 -5.127 -4.785) 7.013 18.489 ( 0.000 3.096 -1.767) 3.564 18.554 ( 0.000 -1.773 -3.969) 4.347 18.716 ( 0.000 0.684 -7.480) 7.512 18.748 ( 0.000 -3.312 -6.968) 7.715 21.563 ( 0.000 0.323 5.486) 5.495 21.570 ( 0.000 -0.388 5.662) 5.675 21.630 ( 0.000 2.904 10.857) 11.239 21.744 ( 0.000 -8.862 18.650) 20.648 27.250 ( 0.000 2.522 -2.000) 3.219 27.268 ( 0.000 2.550 -1.567) 2.993 27.295 ( 0.000 -1.536 -2.329) 2.790 27.328 ( 0.000 -2.738 -1.324) 3.041 36.471 ( 0.000 6.991 -3.817) 7.965 36.550 ( 0.000 -0.210 -3.484) 3.490 37.834 ( 0.000 2.468 -6.553) 7.002 37.910 ( 0.000 -5.288 -2.734) 5.953 38.949 ( 0.000 15.395 -16.299) 22.420 39.275 ( 0.000 -13.890 -15.409) 20.745 40.748 ( 0.000 15.311 -34.116) 37.394 40.956 ( 0.000 -5.785 -20.447) 21.250 ======================= Grid point 50 (22/96) ======================= q-point: ( 0.17 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 16.608 23.626 22.802) 36.796 2.339 ( 20.727 1.777 9.500) 22.870 2.573 ( 9.405 2.678 19.761) 22.048 3.009 ( 3.554 -16.453 6.221) 17.946 3.582 ( 25.176 41.351 13.092) 50.151 3.703 ( -8.962 6.732 23.276) 25.834 3.879 ( -2.444 -6.578 23.102) 24.144 4.307 ( -3.743 -21.173 4.648) 21.998 4.429 ( -18.376 24.377 -0.947) 30.542 4.955 ( -2.638 14.400 16.125) 21.779 5.105 ( -4.234 -29.295 4.282) 29.908 5.211 ( -5.547 -5.775 10.766) 13.417 5.512 ( 0.279 -0.790 1.665) 1.864 5.716 ( -9.519 -17.127 -1.872) 19.684 6.045 ( 16.728 9.989 -1.199) 19.520 6.353 ( 17.554 -15.308 -1.418) 23.334 6.448 ( 7.144 2.547 11.258) 13.574 6.530 ( 6.893 -5.552 12.472) 15.293 7.047 ( -1.646 7.666 12.969) 15.155 7.203 ( -4.398 -5.127 10.809) 12.747 7.576 ( -5.912 14.999 0.570) 16.132 7.693 ( -20.412 14.642 -0.370) 25.123 7.902 ( 4.188 -4.072 -1.711) 6.087 8.026 ( 8.076 8.258 -2.567) 11.832 8.339 ( -3.691 -6.328 -9.067) 11.657 8.458 ( 0.528 -7.000 -5.273) 8.780 8.662 ( -2.266 0.138 7.005) 7.364 8.799 ( 0.037 -11.644 3.570) 12.179 9.327 ( -1.895 3.487 1.241) 4.158 9.360 ( -0.192 0.010 6.431) 6.433 9.669 ( 11.460 0.687 0.065) 11.481 9.737 ( 6.172 -3.326 -0.602) 7.037 10.248 ( -5.354 6.250 -0.482) 8.243 10.498 ( -4.113 -16.352 -1.780) 16.955 10.979 ( -0.291 3.069 2.079) 3.718 11.041 ( -0.775 -2.567 4.779) 5.480 11.415 ( 0.695 0.083 -5.430) 5.475 11.432 ( 0.666 -1.753 -0.123) 1.879 12.257 ( -7.450 1.944 5.493) 9.459 12.286 ( -6.269 -0.366 3.400) 7.141 12.980 ( 1.616 1.839 6.995) 7.411 13.009 ( 3.039 -0.515 5.816) 6.583 13.225 ( 2.214 9.936 6.220) 11.930 13.444 ( 1.327 -9.368 4.614) 10.527 14.408 ( -21.589 10.093 -10.089) 25.880 14.488 ( -18.622 2.601 -11.615) 22.101 15.888 ( 8.922 1.179 -7.596) 11.777 15.928 ( 10.139 -2.040 -9.067) 13.754 16.199 ( 2.275 2.095 -3.043) 4.339 16.239 ( 1.020 -1.626 -2.589) 3.223 16.385 ( 2.649 1.723 7.232) 7.893 16.409 ( 2.305 -0.590 6.060) 6.510 16.684 ( -0.631 8.444 4.555) 9.615 16.941 ( 0.677 -13.887 4.283) 14.548 17.692 ( 3.859 4.590 -3.173) 6.784 17.717 ( 2.793 5.702 -2.285) 6.748 17.761 ( 11.284 -3.393 -3.009) 12.162 17.877 ( 4.328 -5.473 -5.359) 8.798 18.448 ( -3.597 1.831 -2.062) 4.533 18.498 ( -3.776 -0.496 -3.694) 5.306 18.680 ( -3.913 0.529 -7.073) 8.100 18.718 ( -1.851 -3.951 -5.014) 6.647 21.564 ( 0.129 0.365 5.683) 5.696 21.573 ( 0.206 -0.428 5.969) 5.988 21.621 ( -0.699 2.361 10.120) 10.415 21.708 ( -2.882 -6.213 16.250) 17.635 27.247 ( -0.351 1.961 -1.812) 2.693 27.254 ( -0.918 1.456 -1.775) 2.473 27.302 ( 0.367 -0.372 -2.141) 2.204 27.327 ( -0.154 -2.167 -1.546) 2.667 36.492 ( 3.223 9.759 -3.429) 10.834 36.632 ( 5.560 -1.720 -3.753) 6.925 37.789 ( 0.383 9.767 -5.716) 11.324 38.068 ( 7.985 -15.850 -4.628) 18.342 39.083 ( 11.531 11.442 -15.683) 22.580 39.342 ( 6.528 -11.554 -16.148) 20.901 40.644 ( -8.998 12.959 -29.385) 33.353 40.832 ( -11.167 -5.635 -18.473) 22.310 ======================= Grid point 51 (23/96) ======================= q-point: ( 0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 24.350 18.311 21.710) 37.411 2.774 ( 18.825 -19.190 16.736) 31.665 2.845 ( 17.204 14.403 10.235) 24.661 3.164 ( 10.879 -8.927 4.490) 14.772 3.423 ( -16.216 6.717 20.662) 27.111 3.645 ( -11.450 -11.593 18.081) 24.340 3.951 ( -22.109 9.091 5.523) 24.535 4.043 ( -14.989 5.204 2.232) 16.023 4.510 ( 38.369 29.577 11.115) 49.705 4.920 ( 0.007 10.550 17.200) 20.178 5.063 ( -6.610 -3.242 15.288) 16.968 5.150 ( -3.108 -15.632 6.859) 17.351 5.334 ( -8.797 -3.669 0.291) 9.536 5.596 ( 16.112 -24.207 -0.866) 29.092 6.608 ( 11.748 2.487 7.889) 14.368 6.631 ( 16.635 6.774 2.371) 18.117 6.681 ( 15.543 0.943 8.876) 17.924 6.845 ( 7.314 -2.004 0.898) 7.637 6.960 ( -10.733 5.496 7.821) 14.373 7.062 ( -9.807 -2.323 7.272) 12.428 7.148 ( -13.624 3.896 6.935) 15.776 7.309 ( -15.661 -6.285 7.088) 18.303 7.827 ( -7.404 4.170 -2.275) 8.797 8.049 ( -5.985 -10.139 -3.179) 12.195 8.370 ( 3.860 5.502 -8.862) 11.122 8.469 ( -0.529 -3.110 -3.001) 4.354 8.668 ( 2.525 5.675 4.287) 7.547 8.812 ( -0.650 -6.253 -0.423) 6.301 9.291 ( -1.119 2.098 -1.272) 2.697 9.337 ( -2.164 -1.311 3.546) 4.357 9.875 ( 7.798 0.558 0.305) 7.824 9.949 ( 13.349 -6.022 -1.229) 14.696 10.133 ( -5.109 6.161 0.571) 8.025 10.379 ( -7.079 -15.999 -1.829) 17.591 10.975 ( -0.001 2.353 2.292) 3.285 11.016 ( -1.527 -1.430 4.486) 4.950 11.436 ( 1.140 -0.278 -4.085) 4.251 11.449 ( 0.789 -1.661 -0.756) 1.988 12.090 ( -6.932 2.812 5.596) 9.342 12.130 ( -7.578 -0.928 4.334) 8.779 13.027 ( 2.574 3.180 7.180) 8.264 13.066 ( 1.716 -0.049 7.241) 7.442 13.307 ( 5.816 8.782 3.187) 11.005 13.472 ( 0.747 -5.518 3.473) 6.562 14.034 ( -12.469 6.947 -5.487) 15.292 14.123 ( -14.909 -0.796 -6.485) 16.278 16.032 ( 4.815 0.988 -8.477) 9.800 16.074 ( 3.665 -2.603 -8.154) 9.311 16.236 ( 0.365 0.424 -2.433) 2.496 16.243 ( -0.242 -0.210 -2.245) 2.267 16.439 ( 2.177 1.473 7.541) 7.986 16.477 ( 1.499 -2.102 6.427) 6.926 16.758 ( 9.832 10.222 1.788) 14.296 16.985 ( 3.700 -10.000 0.745) 10.689 17.692 ( -5.793 7.601 -4.408) 10.524 17.703 ( -4.229 3.871 -2.149) 6.122 17.949 ( 6.945 -2.803 -3.202) 8.145 18.009 ( 6.289 -5.768 -5.810) 10.324 18.390 ( -0.733 2.301 -2.641) 3.578 18.480 ( 2.768 -5.592 -2.649) 6.779 18.571 ( -5.562 3.869 -5.510) 8.733 18.675 ( -2.737 -5.963 -4.147) 7.762 21.568 ( 0.281 0.448 6.289) 6.312 21.578 ( 0.167 -0.301 6.961) 6.969 21.607 ( -0.401 1.091 8.538) 8.616 21.649 ( -2.372 -2.755 11.897) 12.440 27.237 ( -0.467 1.315 -1.630) 2.146 27.240 ( -0.454 1.099 -1.896) 2.238 27.307 ( 0.176 -0.050 -1.998) 2.007 27.320 ( -0.414 -1.178 -1.791) 2.183 36.597 ( 6.047 11.382 -3.473) 13.348 36.721 ( 2.191 2.390 -3.726) 4.939 37.860 ( 6.077 6.090 -6.561) 10.820 38.135 ( -2.007 -17.401 -6.137) 18.561 39.360 ( 13.737 6.367 -15.064) 21.358 39.517 ( 8.295 -7.679 -16.917) 20.346 40.438 ( -9.099 6.465 -20.819) 23.623 40.552 ( -13.847 -4.350 -14.698) 20.656 ======================= Grid point 52 (24/96) ======================= q-point: (-0.50 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( -18.787 10.015 22.445) 30.936 2.826 ( 18.787 10.015 22.445) 30.936 3.213 ( -10.950 -7.244 6.464) 14.634 3.213 ( 10.950 -7.244 6.464) 14.634 3.374 ( -14.168 -7.640 13.902) 21.269 3.374 ( 14.168 -7.640 13.902) 21.269 3.693 ( -10.424 9.581 5.629) 15.236 3.693 ( 10.424 9.581 5.629) 15.236 4.954 ( -2.617 4.221 15.710) 16.476 4.954 ( 2.617 4.221 15.710) 16.476 4.994 ( -7.461 -4.175 7.474) 11.356 4.994 ( 7.461 -4.175 7.474) 11.356 5.691 ( -28.687 8.000 0.287) 29.783 5.691 ( 28.687 8.000 0.287) 29.783 6.547 ( -15.480 -3.494 0.652) 15.883 6.547 ( 15.480 -3.494 0.652) 15.883 6.779 ( -1.363 -0.241 14.367) 14.434 6.779 ( 1.363 -0.241 14.367) 14.434 7.008 ( -4.963 -4.306 13.602) 15.106 7.008 ( 4.963 -4.306 13.602) 15.106 7.203 ( -12.694 2.687 -1.254) 13.036 7.203 ( 12.694 2.687 -1.254) 13.036 7.830 ( -10.973 -4.243 -2.696) 12.070 7.830 ( 10.973 -4.243 -2.696) 12.070 8.434 ( -2.522 -0.502 -4.570) 5.244 8.434 ( 2.522 -0.502 -4.570) 5.244 8.748 ( -4.582 2.549 0.346) 5.254 8.748 ( 4.582 2.549 0.346) 5.254 9.293 ( -1.369 -0.834 -0.662) 1.734 9.293 ( 1.369 -0.834 -0.662) 1.734 10.023 ( -6.022 5.064 0.213) 7.871 10.023 ( 6.022 5.064 0.213) 7.871 10.202 ( -10.252 -12.487 -1.063) 16.191 10.202 ( 10.252 -12.487 -1.063) 16.191 10.986 ( -1.137 0.521 3.196) 3.432 10.986 ( 1.137 0.521 3.196) 3.432 11.454 ( -0.404 -0.965 -2.145) 2.386 11.454 ( 0.404 -0.965 -2.145) 2.386 12.026 ( -1.348 0.463 5.243) 5.434 12.026 ( 1.348 0.463 5.243) 5.434 13.070 ( -1.179 2.553 7.465) 7.977 13.070 ( 1.179 2.553 7.465) 7.977 13.435 ( -4.913 3.198 2.293) 6.295 13.435 ( 4.913 3.198 2.293) 6.295 13.927 ( -2.707 -0.246 -4.515) 5.270 13.927 ( 2.707 -0.246 -4.515) 5.270 16.095 ( -1.289 -1.037 -8.708) 8.863 16.095 ( 1.289 -1.037 -8.708) 8.863 16.236 ( -0.375 0.107 -0.720) 0.819 16.236 ( 0.375 0.107 -0.720) 0.819 16.470 ( -1.064 -0.256 7.195) 7.278 16.470 ( 1.064 -0.256 7.195) 7.278 16.986 ( -7.193 1.578 -1.550) 7.525 16.986 ( 7.193 1.578 -1.550) 7.525 17.604 ( -1.596 4.624 -2.116) 5.330 17.604 ( 1.596 4.624 -2.116) 5.330 18.053 ( -2.027 -4.094 -4.548) 6.446 18.053 ( 2.027 -4.094 -4.548) 6.446 18.439 ( -4.859 4.464 -3.125) 7.301 18.439 ( 4.859 4.464 -3.125) 7.301 18.594 ( -4.957 -6.981 -4.155) 9.517 18.594 ( 4.957 -6.981 -4.155) 9.517 21.575 ( -0.344 0.391 7.187) 7.206 21.575 ( 0.344 0.391 7.187) 7.206 21.614 ( -1.045 -0.810 8.754) 8.853 21.614 ( 1.045 -0.810 8.754) 8.853 27.233 ( -0.129 1.132 -1.756) 2.093 27.233 ( 0.129 1.132 -1.756) 2.093 27.312 ( -0.333 -0.446 -1.902) 1.982 27.312 ( 0.333 -0.446 -1.902) 1.982 36.705 ( -3.566 8.980 -3.660) 10.332 36.705 ( 3.566 8.980 -3.660) 10.332 38.017 ( -7.998 -6.901 -6.945) 12.642 38.017 ( 7.998 -6.901 -6.945) 12.642 39.577 ( -4.586 -0.359 -16.597) 17.223 39.577 ( 4.586 -0.359 -16.597) 17.223 40.353 ( -2.980 -0.796 -14.374) 14.702 40.353 ( 2.980 -0.796 -14.374) 14.702 ======================= Grid point 70 (25/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 0.000 34.649) 34.649 1.517 ( 0.000 0.000 37.707) 37.707 2.750 ( 0.000 0.000 62.788) 62.788 3.094 ( 0.000 0.000 6.924) 6.924 3.784 ( 0.000 0.000 35.014) 35.014 3.984 ( 0.000 0.000 3.053) 3.053 4.355 ( 0.000 0.000 6.315) 6.315 4.442 ( 0.000 0.000 29.333) 29.333 4.633 ( 0.000 0.000 28.107) 28.107 4.964 ( 0.000 0.000 1.944) 1.944 5.418 ( 0.000 0.000 16.345) 16.345 5.949 ( 0.000 0.000 0.186) 0.186 6.162 ( 0.000 0.000 25.325) 25.325 6.268 ( 0.000 0.000 -3.305) 3.305 6.283 ( 0.000 0.000 -7.438) 7.438 6.483 ( 0.000 0.000 6.286) 6.286 6.564 ( 0.000 0.000 11.370) 11.370 6.645 ( 0.000 0.000 0.186) 0.186 7.010 ( 0.000 0.000 21.949) 21.949 7.102 ( 0.000 0.000 13.599) 13.599 7.232 ( 0.000 0.000 13.513) 13.513 7.485 ( 0.000 0.000 9.123) 9.123 7.940 ( 0.000 0.000 18.956) 18.956 8.192 ( 0.000 0.000 4.317) 4.317 8.418 ( 0.000 0.000 -5.380) 5.380 8.623 ( 0.000 0.000 -1.068) 1.068 8.923 ( 0.000 0.000 2.742) 2.742 9.025 ( 0.000 0.000 -4.214) 4.214 9.345 ( 0.000 0.000 -0.361) 0.361 9.363 ( 0.000 0.000 -0.941) 0.941 9.509 ( 0.000 0.000 9.051) 9.051 9.820 ( 0.000 0.000 -13.154) 13.154 10.359 ( 0.000 0.000 10.678) 10.678 10.786 ( 0.000 0.000 -3.791) 3.791 11.082 ( 0.000 0.000 -10.270) 10.270 11.175 ( 0.000 0.000 3.931) 3.931 11.201 ( 0.000 0.000 -6.262) 6.262 11.963 ( 0.000 0.000 14.313) 14.313 12.321 ( 0.000 0.000 4.966) 4.966 12.606 ( 0.000 0.000 -9.826) 9.826 12.877 ( 0.000 0.000 3.556) 3.556 13.252 ( 0.000 0.000 -0.094) 0.094 13.419 ( 0.000 0.000 17.680) 17.680 13.484 ( 0.000 0.000 -0.799) 0.799 13.960 ( 0.000 0.000 11.176) 11.176 13.961 ( 0.000 0.000 -17.556) 17.556 15.626 ( 0.000 0.000 -2.646) 2.646 15.790 ( 0.000 0.000 -4.186) 4.186 15.866 ( 0.000 0.000 -3.916) 3.916 16.211 ( 0.000 0.000 -5.341) 5.341 16.444 ( 0.000 0.000 0.069) 0.069 16.517 ( 0.000 0.000 12.841) 12.841 16.604 ( 0.000 0.000 -2.775) 2.775 17.326 ( 0.000 0.000 0.191) 0.191 17.434 ( 0.000 0.000 -2.255) 2.255 17.474 ( 0.000 0.000 0.367) 0.367 17.683 ( 0.000 0.000 -5.107) 5.107 17.711 ( 0.000 0.000 -1.980) 1.980 18.397 ( 0.000 0.000 -1.400) 1.400 18.510 ( 0.000 0.000 -3.996) 3.996 18.524 ( 0.000 0.000 -9.313) 9.313 18.826 ( 0.000 0.000 -3.854) 3.854 21.710 ( 0.000 0.000 9.143) 9.143 21.751 ( 0.000 0.000 9.851) 9.851 21.776 ( 0.000 0.000 11.172) 11.172 22.963 ( 0.000 0.000 -3.568) 3.568 27.158 ( 0.000 0.000 -2.061) 2.061 27.176 ( 0.000 0.000 -0.860) 0.860 27.268 ( 0.000 0.000 -3.112) 3.112 27.356 ( 0.000 0.000 -2.365) 2.365 36.157 ( 0.000 0.000 -3.421) 3.421 36.204 ( 0.000 0.000 -3.650) 3.650 36.419 ( 0.000 0.000 -4.032) 4.032 38.005 ( 0.000 0.000 -5.159) 5.159 38.569 ( 0.000 0.000 -6.528) 6.528 39.161 ( 0.000 0.000 -11.541) 11.541 39.167 ( 0.000 0.000 -27.183) 27.183 40.694 ( 0.000 0.000 -22.214) 22.214 ======================= Grid point 71 (26/96) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 25.328 0.000 27.027) 37.040 1.941 ( 31.243 0.000 27.565) 41.665 3.099 ( 32.985 0.000 55.559) 64.613 3.143 ( 5.480 0.000 6.116) 8.212 3.831 ( -11.786 0.000 1.584) 11.892 3.898 ( 8.354 0.000 31.907) 32.982 4.233 ( -15.058 0.000 29.890) 33.469 4.333 ( -3.134 0.000 6.802) 7.489 4.716 ( 5.421 0.000 26.911) 27.451 5.191 ( -2.480 0.000 14.348) 14.561 5.290 ( -1.376 0.000 1.237) 1.850 5.785 ( -7.945 0.000 7.136) 10.679 6.089 ( -5.364 0.000 15.985) 16.861 6.131 ( -18.340 0.000 -2.204) 18.472 6.199 ( 8.859 0.000 0.677) 8.884 6.401 ( -6.958 0.000 2.764) 7.487 6.715 ( 6.459 0.000 15.017) 16.347 7.017 ( 28.800 0.000 -3.184) 28.976 7.107 ( -2.094 0.000 8.409) 8.666 7.148 ( 13.643 0.000 19.014) 23.402 7.187 ( 1.154 0.000 18.636) 18.672 7.636 ( 1.413 0.000 6.847) 6.992 7.910 ( -2.473 0.000 19.851) 20.004 8.077 ( -3.926 0.000 3.092) 4.997 8.446 ( 1.556 0.000 -4.415) 4.681 8.566 ( -7.402 0.000 -2.060) 7.683 8.829 ( -10.316 0.000 1.252) 10.392 8.878 ( -4.311 0.000 1.287) 4.499 9.280 ( -2.654 0.000 -1.654) 3.127 9.509 ( -1.311 0.000 6.308) 6.443 9.641 ( 15.435 0.000 -3.859) 15.910 9.779 ( -2.568 0.000 -9.719) 10.053 10.366 ( 1.240 0.000 8.109) 8.204 10.760 ( -1.261 0.000 -4.165) 4.352 11.018 ( -5.795 0.000 -10.159) 11.695 11.138 ( -3.619 0.000 3.220) 4.844 11.286 ( 6.863 0.000 -4.942) 8.457 11.980 ( 1.696 0.000 13.865) 13.968 12.204 ( -12.967 0.000 4.659) 13.779 12.437 ( -10.947 0.000 -1.196) 11.012 12.921 ( 4.156 0.000 2.904) 5.070 13.157 ( -5.148 0.000 6.835) 8.557 13.276 ( -6.592 0.000 11.952) 13.649 13.647 ( 8.408 0.000 3.877) 9.259 13.769 ( -10.302 0.000 2.118) 10.517 13.983 ( -1.606 0.000 -6.491) 6.687 15.815 ( 9.687 0.000 -5.955) 11.371 15.882 ( 8.255 0.000 -4.844) 9.571 15.932 ( 6.925 0.000 -5.476) 8.829 16.192 ( -1.723 0.000 -5.290) 5.564 16.462 ( 2.053 0.000 0.665) 2.158 16.535 ( 1.525 0.000 11.214) 11.317 16.594 ( -0.570 0.000 -1.769) 1.858 17.280 ( -3.258 0.000 -2.947) 4.393 17.432 ( -2.344 0.000 0.705) 2.448 17.577 ( 6.803 0.000 -7.017) 9.773 17.721 ( 2.433 0.000 -2.278) 3.333 17.800 ( 8.989 0.000 -6.532) 11.112 18.354 ( -4.039 0.000 -1.260) 4.231 18.431 ( -4.329 0.000 -7.273) 8.464 18.552 ( 1.114 0.000 -5.586) 5.696 18.819 ( -0.706 0.000 -4.402) 4.459 21.713 ( 0.305 0.000 9.289) 9.294 21.766 ( 1.497 0.000 10.276) 10.385 21.770 ( -0.525 0.000 11.043) 11.055 22.610 ( -25.304 0.000 9.979) 27.201 27.154 ( -0.402 0.000 -2.243) 2.279 27.155 ( -1.266 0.000 -1.303) 1.816 27.267 ( -0.096 0.000 -2.725) 2.727 27.342 ( -1.223 0.000 -2.205) 2.522 36.167 ( 0.916 0.000 -3.619) 3.733 36.212 ( 0.589 0.000 -3.823) 3.868 37.040 ( 37.983 0.000 -23.026) 44.417 38.305 ( 27.524 0.000 -17.786) 32.771 38.764 ( 19.666 0.000 -9.683) 21.920 38.882 ( -16.097 0.000 -17.788) 23.990 39.327 ( 4.659 0.000 -21.433) 21.933 40.589 ( -9.706 0.000 -21.400) 23.498 ======================= Grid point 72 (27/96) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 33.657 0.000 16.153) 37.332 2.574 ( 28.909 0.000 26.117) 38.960 3.337 ( 12.301 0.000 3.968) 12.925 3.483 ( -16.190 0.000 6.794) 17.558 3.724 ( -22.065 0.000 27.254) 35.067 3.919 ( 13.415 0.000 18.832) 23.121 4.236 ( 12.617 0.000 29.796) 32.358 4.325 ( 22.766 0.000 15.309) 27.435 4.811 ( -15.826 0.000 23.044) 27.955 4.850 ( 8.003 0.000 24.501) 25.775 5.317 ( -7.547 0.000 9.414) 12.066 5.532 ( -12.169 0.000 13.512) 18.184 5.679 ( -20.364 0.000 3.752) 20.707 6.169 ( 9.802 0.000 0.125) 9.803 6.189 ( -19.697 0.000 4.525) 20.210 6.667 ( 30.878 0.000 -0.609) 30.884 6.684 ( -18.512 0.000 8.731) 20.468 7.045 ( 6.843 0.000 15.544) 16.984 7.247 ( 4.394 0.000 25.624) 25.998 7.279 ( 6.723 0.000 22.745) 23.718 7.617 ( 9.879 0.000 4.933) 11.042 7.624 ( 2.900 0.000 5.972) 6.639 7.935 ( 12.485 0.000 4.853) 13.395 8.010 ( -8.107 0.000 1.832) 8.311 8.296 ( -15.366 0.000 -0.765) 15.386 8.468 ( -0.002 0.000 -5.652) 5.652 8.709 ( -2.968 0.000 4.124) 5.081 8.769 ( -5.444 0.000 -0.034) 5.445 9.228 ( -1.665 0.000 -4.729) 5.014 9.392 ( -8.960 0.000 -3.993) 9.810 9.792 ( 3.771 0.000 1.134) 3.938 9.871 ( 5.306 0.000 -0.243) 5.312 10.449 ( 7.358 0.000 -0.281) 7.363 10.766 ( 1.186 0.000 -5.179) 5.313 10.868 ( -7.212 0.000 -7.787) 10.614 11.029 ( -6.528 0.000 1.316) 6.659 11.444 ( 7.966 0.000 -1.879) 8.184 11.873 ( -14.910 0.000 5.435) 15.869 12.038 ( 3.859 0.000 12.070) 12.672 12.267 ( -6.709 0.000 5.799) 8.868 13.032 ( 5.153 0.000 2.241) 5.619 13.092 ( -1.594 0.000 8.105) 8.260 13.194 ( -0.126 0.000 10.631) 10.632 13.545 ( -11.298 0.000 0.281) 11.301 13.793 ( 5.583 0.000 1.702) 5.837 13.940 ( -2.290 0.000 -2.698) 3.539 15.953 ( 5.490 0.000 -4.953) 7.394 16.069 ( 7.425 0.000 -5.734) 9.382 16.080 ( 5.308 0.000 -5.063) 7.336 16.141 ( -3.189 0.000 -5.214) 6.112 16.560 ( 7.569 0.000 1.396) 7.697 16.570 ( 1.580 0.000 7.688) 7.848 16.596 ( 1.780 0.000 -0.054) 1.780 17.140 ( -11.154 0.000 -5.013) 12.229 17.411 ( 0.724 0.000 0.892) 1.149 17.576 ( -4.328 0.000 -2.884) 5.201 17.844 ( 7.279 0.000 -5.880) 9.357 17.984 ( 7.134 0.000 -9.516) 11.893 18.247 ( -5.239 0.000 -0.562) 5.269 18.339 ( -4.841 0.000 -8.494) 9.777 18.618 ( 5.225 0.000 -6.059) 8.001 18.792 ( -2.046 0.000 -5.817) 6.166 21.723 ( 0.638 0.000 9.688) 9.709 21.756 ( -0.815 0.000 10.693) 10.724 21.817 ( 3.545 0.000 11.579) 12.109 22.164 ( -16.090 0.000 15.770) 22.530 27.137 ( -0.484 0.000 -2.409) 2.457 27.143 ( -0.562 0.000 -2.614) 2.674 27.269 ( 0.385 0.000 -2.107) 2.142 27.312 ( -1.527 0.000 -1.915) 2.449 36.192 ( 1.361 0.000 -3.993) 4.219 36.222 ( 0.222 0.000 -4.143) 4.149 37.626 ( 22.203 0.000 -18.141) 28.671 38.504 ( -19.954 0.000 -16.645) 25.984 38.837 ( 20.437 0.000 -23.175) 30.899 39.345 ( -3.291 0.000 -23.380) 23.611 39.366 ( 31.923 0.000 -25.091) 40.603 40.314 ( -16.218 0.000 -20.667) 26.271 ======================= Grid point 73 (28/96) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -26.136 0.000 8.144) 27.376 2.981 ( 26.136 0.000 8.144) 27.376 3.168 ( -23.033 0.000 27.207) 35.647 3.168 ( 23.033 0.000 27.207) 35.647 3.696 ( -16.545 0.000 3.869) 16.991 3.696 ( 16.545 0.000 3.869) 16.991 4.495 ( -11.447 0.000 24.697) 27.221 4.495 ( 11.447 0.000 24.697) 27.221 5.066 ( -12.484 0.000 21.296) 24.685 5.066 ( 12.484 0.000 21.296) 24.685 5.283 ( -33.156 0.000 13.419) 35.769 5.283 ( 33.156 0.000 13.419) 35.769 5.523 ( -22.023 0.000 10.685) 24.478 5.523 ( 22.023 0.000 10.685) 24.478 6.376 ( -10.389 0.000 2.320) 10.645 6.376 ( 10.389 0.000 2.320) 10.645 7.154 ( -3.887 0.000 14.186) 14.709 7.154 ( 3.887 0.000 14.186) 14.709 7.355 ( -8.085 0.000 14.367) 16.485 7.355 ( 8.085 0.000 14.367) 16.485 7.589 ( -0.370 0.000 16.010) 16.014 7.589 ( 0.370 0.000 16.010) 16.014 7.961 ( -9.546 0.000 2.082) 9.770 7.961 ( 9.546 0.000 2.082) 9.770 8.354 ( -13.708 0.000 -10.539) 17.291 8.354 ( 13.708 0.000 -10.539) 17.291 8.682 ( -1.253 0.000 4.698) 4.862 8.682 ( 1.253 0.000 4.698) 4.862 9.242 ( -3.846 0.000 -6.802) 7.814 9.242 ( 3.846 0.000 -6.802) 7.814 9.879 ( -3.204 0.000 3.352) 4.637 9.879 ( 3.204 0.000 3.352) 4.637 10.643 ( -9.976 0.000 -7.217) 12.313 10.643 ( 9.976 0.000 -7.217) 12.313 10.890 ( -6.112 0.000 -1.151) 6.219 10.890 ( 6.112 0.000 -1.151) 6.219 11.623 ( -9.725 0.000 2.257) 9.983 11.623 ( 9.725 0.000 2.257) 9.983 12.138 ( -5.675 0.000 9.122) 10.743 12.138 ( 5.675 0.000 9.122) 10.743 13.075 ( -0.352 0.000 7.278) 7.287 13.075 ( 0.352 0.000 7.278) 7.287 13.316 ( -10.062 0.000 2.755) 10.432 13.316 ( 10.062 0.000 2.755) 10.432 13.884 ( -3.338 0.000 -0.302) 3.351 13.884 ( 3.338 0.000 -0.302) 3.351 16.060 ( -4.635 0.000 -5.054) 6.857 16.060 ( 4.635 0.000 -5.054) 6.857 16.139 ( -0.276 0.000 -4.599) 4.607 16.139 ( 0.276 0.000 -4.599) 4.607 16.591 ( -0.363 0.000 3.909) 3.926 16.591 ( 0.363 0.000 3.909) 3.926 16.843 ( -15.785 0.000 -2.634) 16.003 16.843 ( 15.785 0.000 -2.634) 16.003 17.470 ( -4.719 0.000 -0.344) 4.731 17.470 ( 4.719 0.000 -0.344) 4.731 17.994 ( -6.039 0.000 -7.136) 9.349 17.994 ( 6.039 0.000 -7.136) 9.349 18.236 ( -4.390 0.000 -4.983) 6.641 18.236 ( 4.390 0.000 -4.983) 6.641 18.726 ( -4.403 0.000 -7.078) 8.336 18.726 ( 4.403 0.000 -7.078) 8.336 21.738 ( -0.838 0.000 10.206) 10.240 21.738 ( 0.838 0.000 10.206) 10.240 21.927 ( -7.638 0.000 13.800) 15.773 21.927 ( 7.638 0.000 13.800) 15.773 27.134 ( -0.181 0.000 -2.798) 2.804 27.134 ( 0.181 0.000 -2.798) 2.804 27.284 ( -1.092 0.000 -1.828) 2.129 27.284 ( 1.092 0.000 -1.828) 2.129 36.216 ( -0.809 0.000 -4.242) 4.318 36.216 ( 0.809 0.000 -4.242) 4.318 38.071 ( -21.288 0.000 -16.012) 26.638 38.071 ( 21.288 0.000 -16.012) 26.638 39.180 ( -12.540 0.000 -23.598) 26.724 39.180 ( 12.540 0.000 -23.598) 26.724 39.923 ( -21.929 0.000 -23.553) 32.181 39.923 ( 21.929 0.000 -23.553) 32.181 ======================= Grid point 77 (29/96) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 22.538 26.317) 34.649 1.812 ( 0.000 23.900 29.644) 38.079 3.051 ( 0.000 26.215 47.420) 54.184 3.291 ( 0.000 10.029 9.905) 14.095 3.455 ( 0.000 -23.434 25.533) 34.657 4.094 ( 0.000 12.921 0.600) 12.935 4.284 ( 0.000 0.745 26.309) 26.320 4.598 ( 0.000 -3.035 28.430) 28.592 4.753 ( 0.000 12.616 14.715) 19.383 5.059 ( 0.000 4.974 1.167) 5.109 5.275 ( 0.000 -6.815 23.797) 24.753 5.771 ( 0.000 -12.792 0.937) 12.826 5.987 ( 0.000 -11.655 7.753) 13.998 6.015 ( 0.000 -19.342 -3.431) 19.644 6.087 ( 0.000 -6.473 21.981) 22.915 6.528 ( 0.000 5.512 11.168) 12.455 6.649 ( 0.000 -11.021 2.952) 11.409 6.914 ( 0.000 -1.580 13.140) 13.235 7.041 ( 0.000 26.448 -0.624) 26.456 7.178 ( 0.000 1.707 15.034) 15.130 7.350 ( 0.000 14.784 12.243) 19.195 7.538 ( 0.000 3.892 7.145) 8.136 7.918 ( 0.000 -1.177 19.662) 19.697 8.122 ( 0.000 -5.762 3.747) 6.873 8.378 ( 0.000 -4.432 -6.898) 8.199 8.566 ( 0.000 -5.633 -2.467) 6.150 8.912 ( 0.000 -1.738 4.859) 5.160 9.046 ( 0.000 -0.278 -0.879) 0.922 9.325 ( 0.000 -1.013 -1.591) 1.886 9.339 ( 0.000 1.160 0.209) 1.179 9.526 ( 0.000 1.155 8.338) 8.418 9.773 ( 0.000 -4.218 -8.891) 9.841 10.337 ( 0.000 -1.227 9.180) 9.262 10.841 ( 0.000 4.310 -4.328) 6.108 10.850 ( 0.000 -15.417 -3.910) 15.905 11.148 ( 0.000 -3.823 -6.998) 7.974 11.273 ( 0.000 4.684 2.024) 5.103 11.779 ( 0.000 -13.417 12.955) 18.651 12.374 ( 0.000 3.508 4.233) 5.498 12.480 ( 0.000 -4.848 0.283) 4.857 12.951 ( 0.000 5.702 3.083) 6.482 13.133 ( 0.000 -2.154 7.264) 7.577 13.397 ( 0.000 -0.647 16.348) 16.361 13.710 ( 0.000 0.142 1.487) 1.493 14.091 ( 0.000 10.112 -17.498) 20.209 14.122 ( 0.000 15.550 -9.799) 18.380 15.632 ( 0.000 0.625 -2.628) 2.701 15.741 ( 0.000 -2.551 -3.031) 3.961 15.947 ( 0.000 4.777 -6.634) 8.175 16.180 ( 0.000 -2.572 -5.770) 6.317 16.458 ( 0.000 1.076 0.683) 1.275 16.511 ( 0.000 -0.415 7.184) 7.196 16.660 ( 0.000 5.005 3.376) 6.037 17.279 ( 0.000 -5.654 1.379) 5.820 17.471 ( 0.000 3.667 -2.830) 4.632 17.511 ( 0.000 2.840 -0.273) 2.853 17.637 ( 0.000 -2.793 -4.430) 5.237 17.734 ( 0.000 1.208 -4.016) 4.194 18.407 ( 0.000 0.930 -1.852) 2.072 18.473 ( 0.000 -2.446 -4.459) 5.086 18.530 ( 0.000 0.532 -8.988) 9.003 18.765 ( 0.000 -5.083 -3.515) 6.180 21.712 ( 0.000 0.198 9.161) 9.163 21.744 ( 0.000 -0.530 9.729) 9.744 21.802 ( 0.000 2.480 11.771) 12.029 22.577 ( 0.000 -25.754 10.933) 27.979 27.173 ( 0.000 0.736 -1.053) 1.285 27.179 ( 0.000 1.465 -2.345) 2.765 27.259 ( 0.000 -0.798 -3.221) 3.318 27.339 ( 0.000 -1.553 -2.246) 2.731 36.208 ( 0.000 6.419 -4.950) 8.106 36.438 ( 0.000 1.427 -4.637) 4.852 36.948 ( 0.000 45.090 -24.118) 51.135 37.952 ( 0.000 -4.613 -4.928) 6.750 38.471 ( 0.000 -3.782 -8.486) 9.291 39.077 ( 0.000 -8.055 -26.904) 28.084 39.505 ( 0.000 25.737 -20.962) 33.193 40.635 ( 0.000 -5.503 -23.489) 24.125 ======================= Grid point 78 (30/96) ======================= q-point: ( 0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 20.233 18.265 22.925) 35.617 2.196 ( 28.931 20.110 23.353) 42.270 3.195 ( 3.683 6.829 11.394) 13.785 3.337 ( 13.612 8.603 37.397) 40.716 3.600 ( 16.186 -9.688 26.703) 32.694 3.965 ( -8.736 9.529 5.255) 13.954 4.198 ( -9.891 5.800 25.831) 28.262 4.558 ( -3.410 0.484 26.068) 26.294 4.716 ( -8.945 -0.356 13.532) 16.225 5.152 ( -9.492 0.898 23.066) 24.959 5.258 ( 11.828 0.562 -0.826) 11.870 5.687 ( 1.284 -8.092 8.319) 11.677 5.902 ( -9.800 -9.764 10.365) 17.286 6.004 ( 1.458 -10.552 3.687) 11.273 6.135 ( -5.435 -6.855 7.529) 11.542 6.609 ( 11.586 -2.758 -0.527) 11.922 6.698 ( 7.285 -1.321 12.689) 14.691 6.897 ( -0.961 8.469 5.720) 10.265 7.044 ( 5.695 -1.805 16.840) 17.868 7.283 ( 6.439 5.989 16.783) 18.947 7.387 ( -0.371 13.919 4.964) 14.782 7.710 ( 8.660 6.058 3.490) 11.130 7.823 ( -6.552 -5.383 17.227) 19.201 8.059 ( -3.221 -2.471 5.920) 7.179 8.383 ( -1.268 -6.056 -5.826) 8.498 8.511 ( -5.083 -5.530 -3.455) 8.268 8.813 ( -6.929 -0.130 5.938) 9.126 8.963 ( -5.288 3.749 0.306) 6.489 9.220 ( -3.063 -2.818 -1.574) 4.450 9.506 ( -0.630 -0.931 4.779) 4.909 9.631 ( 14.124 -0.067 -3.086) 14.458 9.769 ( 0.299 -1.417 -7.364) 7.505 10.313 ( -1.434 -3.081 9.285) 9.887 10.773 ( -4.442 -9.513 -5.317) 11.769 10.855 ( -0.832 -0.110 -4.172) 4.255 11.204 ( 1.796 -3.760 2.179) 4.702 11.249 ( 0.514 3.646 -5.392) 6.529 11.759 ( -2.174 -13.805 11.430) 18.054 12.298 ( -7.341 4.781 4.962) 10.069 12.390 ( -6.407 -1.739 3.768) 7.633 12.991 ( 3.778 5.481 2.396) 7.075 13.120 ( -0.635 -0.056 7.835) 7.860 13.368 ( -3.235 2.310 13.257) 13.840 13.722 ( 0.821 -1.608 4.605) 4.947 13.887 ( -12.414 13.611 -5.720) 19.289 14.058 ( -5.508 7.150 -11.674) 14.756 15.796 ( 5.661 -1.761 -4.816) 7.638 15.816 ( 11.354 -2.568 -5.089) 12.705 16.012 ( 5.315 3.989 -6.427) 9.245 16.175 ( -0.444 -1.478 -5.457) 5.671 16.476 ( 2.029 1.077 1.258) 2.619 16.530 ( 1.785 -0.395 5.489) 5.785 16.643 ( -1.189 4.637 4.242) 6.396 17.228 ( -3.569 -5.765 -0.126) 6.782 17.467 ( -1.006 3.991 -2.526) 4.829 17.610 ( 3.119 1.830 -6.816) 7.716 17.709 ( 8.667 -0.773 -3.048) 9.220 17.797 ( 5.557 -0.316 -5.678) 7.950 18.378 ( -3.663 1.548 -3.269) 5.148 18.413 ( -2.560 -1.346 -3.965) 4.908 18.525 ( -1.112 -1.287 -6.757) 6.967 18.754 ( -0.978 -5.364 -3.879) 6.692 21.716 ( 0.373 0.265 9.325) 9.336 21.757 ( 1.110 -0.677 10.120) 10.203 21.794 ( -0.570 2.182 11.581) 11.798 22.377 ( -15.392 -16.660 14.664) 27.009 27.166 ( -0.545 1.147 -1.657) 2.087 27.172 ( -0.604 1.469 -2.419) 2.894 27.260 ( 0.078 -0.606 -2.903) 2.967 27.328 ( -0.987 -1.335 -2.218) 2.771 36.209 ( 1.408 6.749 -4.224) 8.085 36.445 ( -0.374 10.189 -5.219) 11.454 37.226 ( 18.909 15.987 -22.667) 33.570 38.214 ( 19.649 -10.043 -13.761) 26.006 38.570 ( 8.539 -2.155 -12.324) 15.147 39.050 ( 0.907 -1.690 -26.372) 26.441 39.541 ( 2.830 21.345 -22.683) 31.275 40.534 ( -9.316 -5.116 -22.423) 24.814 ======================= Grid point 79 (31/96) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 29.345 12.265 17.936) 36.514 2.802 ( 28.308 16.513 21.395) 39.138 3.257 ( 3.106 0.179 5.124) 5.995 3.524 ( 0.655 -7.969 13.267) 15.491 3.785 ( -9.852 -1.654 18.411) 20.947 3.886 ( -16.961 11.908 15.105) 25.644 4.177 ( 16.344 2.055 30.976) 35.084 4.355 ( -10.005 -13.127 11.972) 20.390 4.616 ( 17.047 2.394 29.764) 34.384 5.099 ( 3.509 12.970 23.982) 27.490 5.320 ( -2.790 -1.545 7.385) 8.044 5.510 ( -11.509 -0.778 17.334) 20.821 5.616 ( -19.406 -5.697 5.212) 20.886 6.061 ( 9.012 -8.343 5.666) 13.525 6.424 ( 1.764 7.689 -1.311) 7.997 6.645 ( 10.087 7.083 0.975) 12.364 6.719 ( -9.473 2.467 6.907) 11.980 7.040 ( 10.102 -0.258 14.270) 17.486 7.191 ( 3.399 -2.093 24.307) 24.633 7.309 ( 5.323 -1.800 16.529) 17.458 7.413 ( 5.316 -6.114 10.216) 13.039 7.740 ( -5.454 -4.916 18.015) 19.454 7.925 ( 2.962 3.264 2.280) 4.962 7.961 ( 3.981 -2.018 -4.895) 6.624 8.216 ( -13.062 -6.143 -1.273) 14.491 8.443 ( -2.497 -3.051 -7.114) 8.134 8.719 ( -2.129 2.102 6.230) 6.911 8.841 ( -6.189 3.932 0.456) 7.347 9.188 ( 0.349 -2.163 -5.350) 5.781 9.400 ( -8.150 -0.519 -3.181) 8.764 9.824 ( 4.789 2.391 -0.532) 5.378 9.881 ( 7.401 0.860 -2.899) 7.995 10.327 ( 3.977 -8.051 4.933) 10.246 10.646 ( -7.587 -13.156 -5.788) 16.253 10.870 ( 2.924 5.181 -2.656) 6.515 11.117 ( -6.522 3.973 2.773) 8.125 11.369 ( 7.204 -4.971 -4.000) 9.623 11.672 ( -6.283 -11.507 6.294) 14.544 12.158 ( -3.671 5.321 8.803) 10.922 12.262 ( -5.902 -0.255 6.983) 9.146 13.087 ( 4.018 4.173 2.439) 6.285 13.125 ( 1.356 3.031 6.719) 7.494 13.302 ( -1.063 7.091 10.318) 12.565 13.611 ( -10.467 4.926 4.040) 12.254 13.803 ( 2.342 0.388 -2.379) 3.360 13.944 ( -4.725 0.947 -4.993) 6.940 15.908 ( 5.169 -2.558 -5.288) 7.824 16.001 ( 4.029 -4.497 -6.432) 8.822 16.123 ( 4.672 2.719 -4.893) 7.291 16.172 ( 0.431 1.259 -4.150) 4.358 16.549 ( 3.567 0.034 3.970) 5.337 16.586 ( 2.931 -0.683 0.827) 3.121 16.642 ( 4.063 5.422 4.135) 7.938 17.121 ( -7.941 -2.938 -3.415) 9.130 17.439 ( -0.768 3.678 -2.082) 4.296 17.590 ( -3.933 1.423 -3.270) 5.309 17.874 ( 6.415 1.641 -6.106) 9.007 17.948 ( 6.973 -3.207 -8.749) 11.638 18.284 ( -3.969 1.992 -2.790) 5.244 18.358 ( -4.319 2.691 -6.340) 8.129 18.546 ( 4.262 -5.616 -4.506) 8.367 18.722 ( -2.307 -5.768 -4.998) 7.973 21.727 ( 0.762 0.445 9.780) 9.819 21.767 ( -0.770 0.853 10.937) 10.997 21.807 ( 2.694 -0.514 11.454) 11.777 22.080 ( -11.758 -6.619 15.592) 20.620 27.155 ( -0.432 1.457 -2.617) 3.026 27.159 ( -0.579 1.365 -2.532) 2.934 27.265 ( 0.458 -0.374 -2.395) 2.467 27.303 ( -1.268 -0.874 -2.111) 2.613 36.269 ( 3.863 8.498 -4.511) 10.368 36.416 ( -2.299 12.917 -5.404) 14.189 37.600 ( 17.794 -1.395 -16.716) 24.454 38.304 ( -10.847 -15.275 -14.843) 23.903 38.870 ( 17.497 2.666 -22.017) 28.249 39.201 ( 7.651 -5.826 -24.710) 26.515 39.642 ( 9.304 15.103 -25.518) 31.078 40.275 ( -14.934 -3.605 -20.954) 25.983 ======================= Grid point 80 (32/96) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -23.909 6.957 13.862) 28.500 3.050 ( 23.909 6.957 13.862) 28.500 3.380 ( -26.649 15.934 19.464) 36.646 3.380 ( 26.649 15.934 19.464) 36.646 3.597 ( -9.314 -6.708 6.740) 13.311 3.597 ( 9.314 -6.708 6.740) 13.311 4.235 ( -5.953 -17.792 23.412) 30.002 4.235 ( 5.953 -17.792 23.412) 30.002 5.219 ( -4.070 9.768 23.289) 25.581 5.219 ( 4.070 9.768 23.289) 25.581 5.279 ( -13.940 -3.134 10.226) 17.570 5.279 ( 13.940 -3.134 10.226) 17.570 5.625 ( -35.335 8.955 13.381) 38.831 5.625 ( 35.335 8.955 13.381) 38.831 6.466 ( -11.614 7.420 1.255) 13.839 6.466 ( 11.614 7.420 1.255) 13.839 7.139 ( -9.544 -1.779 8.213) 12.716 7.139 ( 9.544 -1.779 8.213) 12.716 7.280 ( -11.074 -4.922 17.287) 21.112 7.280 ( 11.074 -4.922 17.287) 21.112 7.522 ( -9.552 -6.044 18.521) 21.698 7.522 ( 9.552 -6.044 18.521) 21.698 7.938 ( -10.865 -3.225 3.810) 11.957 7.938 ( 10.865 -3.225 3.810) 11.957 8.292 ( -13.436 -3.238 -11.242) 17.816 8.292 ( 13.436 -3.238 -11.242) 17.816 8.730 ( -3.456 3.689 4.480) 6.754 8.730 ( 3.456 3.689 4.480) 6.754 9.246 ( -5.408 -0.408 -6.701) 8.621 9.246 ( 5.408 -0.408 -6.701) 8.621 9.916 ( -2.742 3.244 0.961) 4.355 9.916 ( 2.742 3.244 0.961) 4.355 10.473 ( -8.656 -11.974 -2.757) 15.030 10.473 ( 8.656 -11.974 -2.757) 15.030 10.973 ( -6.601 5.036 -0.188) 8.305 10.973 ( 6.601 5.036 -0.188) 8.305 11.522 ( -7.516 -7.193 0.764) 10.432 11.522 ( 7.516 -7.193 0.764) 10.432 12.161 ( -3.217 1.343 9.162) 9.803 12.161 ( 3.217 1.343 9.162) 9.803 13.132 ( -1.271 4.228 5.847) 7.327 13.132 ( 1.271 4.228 5.847) 7.327 13.397 ( -9.126 6.665 4.224) 12.065 13.397 ( 9.126 6.665 4.224) 12.065 13.864 ( -3.280 -1.900 -1.615) 4.121 13.864 ( 3.280 -1.900 -1.615) 4.121 15.997 ( -2.997 -3.802 -5.975) 7.691 15.997 ( 2.997 -3.802 -5.975) 7.691 16.178 ( -0.666 1.928 -3.394) 3.959 16.178 ( 0.666 1.928 -3.394) 3.959 16.591 ( -0.961 -0.089 4.016) 4.130 16.591 ( 0.961 -0.089 4.016) 4.130 16.877 ( -14.209 2.744 -3.229) 14.828 16.877 ( 14.209 2.744 -3.229) 14.828 17.484 ( -4.873 1.600 -1.339) 5.301 17.484 ( 4.873 1.600 -1.339) 5.301 17.990 ( -3.427 -1.253 -7.956) 8.753 17.990 ( 3.427 -1.253 -7.956) 8.753 18.267 ( -2.986 3.170 -4.003) 5.915 18.267 ( 2.986 3.170 -4.003) 5.915 18.651 ( -4.632 -6.180 -5.747) 9.627 18.651 ( 4.632 -6.180 -5.747) 9.627 21.746 ( -1.026 0.744 10.397) 10.474 21.746 ( 1.026 0.744 10.397) 10.474 21.897 ( -6.172 -2.434 13.377) 14.932 21.897 ( 6.172 -2.434 13.377) 14.932 27.151 ( -0.096 1.419 -2.773) 3.117 27.151 ( 0.096 1.419 -2.773) 3.117 27.280 ( -0.948 -0.487 -2.128) 2.380 27.280 ( 0.948 -0.487 -2.128) 2.380 36.352 ( -3.789 11.197 -5.114) 12.879 36.352 ( 3.789 11.197 -5.114) 12.879 37.978 ( -18.145 -7.838 -15.360) 25.032 37.978 ( 18.145 -7.838 -15.360) 25.032 39.166 ( -9.691 -1.122 -23.445) 25.394 39.166 ( 9.691 -1.122 -23.445) 25.394 39.941 ( -16.668 1.369 -22.829) 28.299 39.941 ( 16.668 1.369 -22.829) 28.299 ======================= Grid point 84 (33/96) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.000 21.007 20.991) 29.697 2.349 ( 0.000 17.469 18.709) 25.597 2.983 ( 0.000 -13.617 21.405) 25.369 3.145 ( 0.000 -15.263 10.033) 18.265 3.845 ( 0.000 36.050 35.067) 50.292 4.335 ( 0.000 1.545 25.231) 25.279 4.469 ( 0.000 -0.137 23.274) 23.274 4.595 ( 0.000 -23.804 21.900) 32.345 4.660 ( 0.000 28.305 3.471) 28.517 5.127 ( 0.000 8.258 7.225) 10.973 5.371 ( 0.000 -14.604 4.494) 15.279 5.447 ( 0.000 -15.047 6.301) 16.313 5.591 ( 0.000 1.552 19.035) 19.099 5.852 ( 0.000 -10.403 25.277) 27.334 6.004 ( 0.000 6.884 0.591) 6.910 6.298 ( 0.000 -17.329 1.210) 17.371 6.649 ( 0.000 5.827 15.294) 16.366 6.789 ( 0.000 -7.109 17.222) 18.631 7.351 ( 0.000 9.285 11.540) 14.811 7.457 ( 0.000 4.168 5.722) 7.079 7.652 ( 0.000 8.901 0.016) 8.901 7.677 ( 0.000 11.597 3.305) 12.059 7.979 ( 0.000 8.851 13.572) 16.203 8.001 ( 0.000 -2.490 3.034) 3.925 8.206 ( 0.000 -9.738 -7.961) 12.578 8.351 ( 0.000 -14.249 -4.214) 14.860 8.883 ( 0.000 0.617 9.758) 9.778 8.958 ( 0.000 -5.670 8.048) 9.845 9.384 ( 0.000 4.199 -3.926) 5.749 9.398 ( 0.000 2.675 -0.168) 2.680 9.555 ( 0.000 2.079 4.878) 5.302 9.653 ( 0.000 -6.203 -3.719) 7.233 10.352 ( 0.000 3.676 5.651) 6.742 10.527 ( 0.000 -12.485 0.589) 12.499 10.946 ( 0.000 5.064 -4.695) 6.906 11.053 ( 0.000 -4.736 -5.232) 7.057 11.378 ( 0.000 5.395 3.711) 6.548 11.527 ( 0.000 -8.941 8.075) 12.047 12.428 ( 0.000 1.190 4.161) 4.327 12.437 ( 0.000 -0.334 4.134) 4.147 13.065 ( 0.000 3.800 3.687) 5.294 13.111 ( 0.000 -0.928 6.062) 6.133 13.442 ( 0.000 5.144 13.909) 14.830 13.594 ( 0.000 -7.704 9.733) 12.413 14.306 ( 0.000 7.674 -19.101) 20.585 14.357 ( 0.000 4.002 -19.564) 19.969 15.654 ( 0.000 1.383 -2.685) 3.020 15.691 ( 0.000 -2.016 -2.844) 3.486 16.038 ( 0.000 3.631 -7.445) 8.283 16.113 ( 0.000 -3.387 -6.725) 7.530 16.482 ( 0.000 0.989 1.964) 2.199 16.500 ( 0.000 -0.649 3.468) 3.528 16.821 ( 0.000 9.853 7.205) 12.206 17.070 ( 0.000 -12.132 5.748) 13.425 17.564 ( 0.000 2.575 -3.580) 4.410 17.594 ( 0.000 6.081 -2.527) 6.585 17.598 ( 0.000 -1.125 -4.309) 4.453 17.714 ( 0.000 -3.676 -4.754) 6.009 18.430 ( 0.000 0.811 -4.604) 4.675 18.439 ( 0.000 -0.518 -6.467) 6.487 18.555 ( 0.000 2.249 -6.227) 6.621 18.641 ( 0.000 -5.450 -3.223) 6.332 21.719 ( 0.000 0.453 9.258) 9.269 21.731 ( 0.000 -0.644 9.471) 9.493 21.895 ( 0.000 6.637 13.625) 15.156 22.121 ( 0.000 -15.115 15.896) 21.935 27.199 ( 0.000 1.605 -2.744) 3.179 27.230 ( 0.000 2.845 -1.885) 3.413 27.234 ( 0.000 -1.485 -3.292) 3.612 27.292 ( 0.000 -2.659 -2.000) 3.327 36.364 ( 0.000 6.552 -6.169) 8.999 36.450 ( 0.000 -1.185 -5.909) 6.027 37.615 ( 0.000 15.950 -14.863) 21.801 37.825 ( 0.000 -6.798 -5.694) 8.868 38.543 ( 0.000 10.766 -19.833) 22.567 38.835 ( 0.000 -13.629 -25.811) 29.188 40.064 ( 0.000 22.652 -29.511) 37.202 40.444 ( 0.000 -12.612 -27.076) 29.870 ======================= Grid point 85 (34/96) ======================= q-point: ( 0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 15.230 20.419 20.129) 32.467 2.608 ( 20.903 9.905 16.438) 28.376 3.034 ( 5.600 -10.887 20.972) 24.284 3.187 ( 3.387 -10.344 10.432) 15.076 4.025 ( 13.602 25.017 25.724) 38.375 4.242 ( -10.150 12.044 23.180) 28.025 4.411 ( -5.851 -3.409 18.441) 19.645 4.492 ( -8.174 -14.445 17.884) 24.399 4.538 ( -5.605 20.577 20.004) 29.240 5.218 ( 2.655 -24.355 11.374) 27.011 5.320 ( 6.054 8.859 5.004) 11.840 5.442 ( -1.351 3.338 20.623) 20.935 5.701 ( -8.988 -12.124 4.694) 15.805 5.757 ( -11.607 -8.747 14.753) 20.709 6.070 ( 17.128 7.103 6.479) 19.641 6.348 ( 15.197 -15.277 1.852) 21.628 6.744 ( 7.875 4.968 15.927) 18.449 6.867 ( 7.427 -5.891 18.471) 20.761 7.295 ( -4.899 11.573 6.593) 14.192 7.426 ( -2.378 2.091 11.524) 11.951 7.654 ( -6.913 9.438 4.258) 12.449 7.729 ( -7.179 2.351 5.160) 9.148 7.900 ( 3.765 5.828 3.278) 7.674 8.032 ( 1.155 4.240 6.592) 7.923 8.174 ( -5.317 -11.481 -5.074) 13.632 8.313 ( 0.270 -12.302 -6.848) 14.082 8.832 ( -3.271 2.342 9.297) 10.130 8.922 ( -2.450 -5.384 7.825) 9.810 9.293 ( -4.571 7.919 -4.098) 10.021 9.447 ( -1.963 -4.976 -0.490) 5.372 9.657 ( 10.103 2.200 -0.687) 10.363 9.715 ( 5.710 -3.039 -2.422) 6.907 10.304 ( -3.879 3.269 6.431) 8.190 10.475 ( -4.534 -12.325 0.199) 13.134 10.958 ( 1.165 5.758 -3.554) 6.866 11.085 ( 2.486 -5.840 -2.369) 6.775 11.358 ( -1.602 5.686 1.523) 6.101 11.510 ( -1.624 -8.827 6.409) 11.029 12.364 ( -5.845 1.453 5.238) 7.982 12.378 ( -5.047 -0.055 5.391) 7.384 13.099 ( 3.072 3.354 3.208) 5.566 13.129 ( 1.817 0.129 5.955) 6.227 13.442 ( 0.061 5.701 12.936) 14.137 13.600 ( 0.557 -7.727 9.684) 12.401 14.145 ( -13.668 7.879 -13.939) 21.052 14.198 ( -11.504 3.116 -14.532) 18.794 15.766 ( 5.974 -0.441 -4.338) 7.396 15.777 ( 8.623 -1.306 -5.479) 10.299 16.084 ( 3.883 2.696 -6.479) 8.020 16.135 ( 2.009 -2.109 -5.956) 6.630 16.500 ( 1.911 1.000 2.176) 3.064 16.518 ( 1.830 -0.681 2.864) 3.466 16.798 ( -1.673 9.491 6.233) 11.477 17.033 ( -2.703 -11.177 3.903) 12.144 17.587 ( 1.089 5.618 -6.028) 8.311 17.641 ( 2.844 0.823 -6.269) 6.933 17.694 ( 8.259 0.163 -2.482) 8.625 17.762 ( 4.030 -3.545 -4.788) 7.193 18.381 ( -4.140 0.539 -4.754) 6.326 18.408 ( -1.527 -0.779 -4.394) 4.716 18.537 ( -2.234 2.565 -5.644) 6.589 18.626 ( -1.326 -5.504 -3.423) 6.616 21.725 ( 0.560 0.568 9.472) 9.505 21.740 ( 0.838 -0.795 9.764) 9.832 21.875 ( -1.797 5.564 13.263) 14.495 22.056 ( -5.483 -11.586 15.564) 20.163 27.196 ( -0.299 1.447 -2.843) 3.204 27.210 ( -1.013 1.119 -2.318) 2.766 27.248 ( 0.504 0.229 -2.821) 2.875 27.287 ( -0.461 -2.300 -2.146) 3.180 36.394 ( 3.414 8.663 -5.807) 10.974 36.524 ( 5.341 -2.151 -6.431) 8.632 37.595 ( 0.123 16.089 -13.396) 20.937 37.926 ( 5.378 -14.727 -9.161) 18.158 38.672 ( 11.548 9.175 -21.302) 25.910 38.896 ( 6.213 -10.102 -25.208) 27.859 40.024 ( -3.532 19.772 -28.017) 34.473 40.359 ( -7.683 -11.352 -25.435) 28.893 ======================= Grid point 86 (35/96) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 24.090 15.901 18.422) 34.243 3.070 ( 21.280 1.831 14.385) 25.751 3.202 ( 9.264 -6.359 17.198) 20.544 3.336 ( 12.471 -3.132 12.021) 17.602 3.880 ( -19.714 6.962 16.422) 26.586 4.043 ( -16.746 -9.833 15.929) 25.117 4.149 ( -15.505 6.942 14.918) 22.609 4.210 ( -14.696 1.357 20.206) 25.022 4.910 ( 31.685 23.273 27.169) 47.788 5.289 ( -1.773 3.435 4.280) 5.767 5.334 ( -4.987 -7.882 16.480) 18.936 5.401 ( -5.658 4.959 18.545) 20.013 5.538 ( -6.435 -3.217 20.652) 21.869 5.645 ( 20.489 -26.448 9.032) 34.654 6.580 ( 25.030 9.404 -1.198) 26.765 6.741 ( 6.666 -2.653 -0.116) 7.175 6.881 ( 2.050 7.738 8.278) 11.515 7.072 ( 12.386 -6.943 16.906) 22.077 7.139 ( -8.336 6.682 12.571) 16.498 7.235 ( -11.500 -1.355 13.250) 17.597 7.406 ( -4.184 3.380 14.910) 15.851 7.574 ( -11.749 -9.458 14.301) 20.785 7.838 ( -6.413 1.667 6.541) 9.311 8.017 ( -6.918 -10.224 2.634) 12.623 8.162 ( 5.616 8.902 -9.028) 13.867 8.336 ( -0.574 -6.568 -8.710) 10.924 8.790 ( -0.500 4.002 7.101) 8.166 8.871 ( -2.781 -2.076 5.665) 6.643 9.204 ( -2.932 4.694 -7.089) 8.994 9.337 ( -7.318 -5.446 -4.804) 10.310 9.868 ( 8.140 1.507 -1.228) 8.369 9.892 ( 10.603 -0.413 -4.736) 11.620 10.226 ( -2.814 0.657 8.071) 8.572 10.362 ( -6.013 -10.990 1.049) 12.571 10.996 ( 2.583 6.048 -0.324) 6.584 11.117 ( -0.422 -4.263 4.472) 6.193 11.338 ( 0.555 3.168 -4.763) 5.747 11.461 ( -3.071 -7.707 1.676) 8.464 12.232 ( -5.478 1.926 8.113) 9.977 12.256 ( -5.743 -0.486 7.722) 9.636 13.168 ( 2.927 2.667 4.253) 5.811 13.185 ( 3.008 1.367 4.141) 5.298 13.458 ( 2.141 7.588 10.429) 13.074 13.613 ( 0.125 -5.464 10.355) 11.709 13.876 ( -10.172 5.821 -9.416) 15.034 13.957 ( -10.350 -1.042 -8.039) 13.147 15.878 ( 4.203 0.062 -6.154) 7.452 15.913 ( 3.488 -3.104 -6.773) 8.226 16.168 ( 3.393 1.346 -4.043) 5.446 16.183 ( 2.118 -0.108 -3.685) 4.252 16.556 ( 2.645 0.514 3.265) 4.233 16.570 ( 2.464 -0.741 2.294) 3.448 16.800 ( 3.508 8.738 2.033) 9.633 16.993 ( -1.005 -8.254 -0.330) 8.322 17.569 ( -3.300 6.601 -6.730) 9.988 17.629 ( -3.783 1.261 -5.341) 6.666 17.860 ( 5.363 -2.734 -5.093) 7.885 17.869 ( 6.176 -2.994 -6.603) 9.525 18.324 ( -0.484 2.881 -3.493) 4.553 18.415 ( 2.831 -4.529 -3.348) 6.304 18.463 ( -4.547 4.557 -4.354) 7.772 18.584 ( -2.922 -6.185 -4.102) 7.976 21.742 ( 1.125 0.906 10.087) 10.190 21.765 ( 1.421 -1.027 10.611) 10.755 21.833 ( -1.751 3.154 12.371) 12.887 21.934 ( -5.533 -6.006 14.180) 16.363 27.188 ( -0.365 1.346 -2.879) 3.199 27.193 ( -0.593 1.215 -2.405) 2.759 27.255 ( 0.306 -0.153 -2.768) 2.789 27.275 ( -0.630 -1.553 -2.395) 2.923 36.496 ( 5.713 10.332 -6.069) 13.275 36.612 ( 2.211 1.939 -6.603) 7.228 37.650 ( 5.227 8.035 -13.803) 16.805 37.941 ( -4.112 -16.785 -12.859) 21.540 38.951 ( 13.251 4.821 -22.472) 26.529 39.072 ( 8.705 -6.039 -23.895) 26.138 39.946 ( -2.861 12.062 -24.741) 27.673 40.156 ( -10.816 -7.425 -22.360) 25.925 ======================= Grid point 87 (36/96) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( -13.391 10.286 14.801) 22.454 3.260 ( 13.391 10.286 14.801) 22.454 3.436 ( -15.407 -3.510 14.504) 21.449 3.436 ( 15.407 -3.510 14.504) 21.449 3.671 ( -17.461 -1.626 13.123) 21.903 3.671 ( 17.461 -1.626 13.123) 21.903 3.958 ( -3.224 -0.427 21.206) 21.454 3.958 ( 3.224 -0.427 21.206) 21.454 5.161 ( -3.917 -4.863 10.015) 11.802 5.161 ( 3.917 -4.863 10.015) 11.802 5.416 ( -2.173 6.244 24.293) 25.177 5.416 ( 2.173 6.244 24.293) 25.177 5.781 ( -22.941 3.582 11.081) 25.727 5.781 ( 22.941 3.582 11.081) 25.727 6.599 ( -9.819 2.334 4.037) 10.870 6.599 ( 9.819 2.334 4.037) 10.870 7.115 ( -9.599 2.471 7.989) 12.730 7.115 ( 9.599 2.471 7.989) 12.730 7.229 ( -9.453 -0.203 16.085) 18.658 7.229 ( 9.453 -0.203 16.085) 18.658 7.356 ( -9.019 -7.816 14.656) 18.901 7.356 ( 9.019 -7.816 14.656) 18.901 7.829 ( -7.570 -4.567 6.039) 10.707 7.829 ( 7.570 -4.567 6.039) 10.707 8.271 ( -4.841 0.394 -9.639) 10.793 8.271 ( 4.841 0.394 -9.639) 10.793 8.812 ( -2.362 2.960 5.155) 6.397 8.812 ( 2.362 2.960 5.155) 6.397 9.209 ( -3.678 -2.178 -7.688) 8.796 9.209 ( 3.678 -2.178 -7.688) 8.796 9.996 ( -2.273 3.281 -4.160) 5.765 9.996 ( 2.273 3.281 -4.160) 5.765 10.239 ( -4.852 -7.449 5.589) 10.501 10.239 ( 4.852 -7.449 5.589) 10.501 11.065 ( -3.682 2.798 4.054) 6.150 11.065 ( 3.682 2.798 4.054) 6.150 11.388 ( -3.589 -3.972 -3.980) 6.671 11.388 ( 3.589 -3.972 -3.980) 6.671 12.180 ( -0.844 0.381 9.382) 9.428 12.180 ( 0.844 0.381 9.382) 9.428 13.211 ( -0.791 2.254 4.452) 5.052 13.211 ( 0.791 2.254 4.452) 5.052 13.549 ( -5.850 5.586 8.622) 11.822 13.549 ( 5.850 5.586 8.622) 11.822 13.805 ( -3.494 -2.873 -6.133) 7.620 13.805 ( 3.494 -2.873 -6.133) 7.620 15.933 ( -1.089 -1.657 -6.723) 7.009 15.933 ( 1.089 -1.657 -6.723) 7.009 16.205 ( -0.236 0.582 -2.422) 2.502 16.205 ( 0.236 0.582 -2.422) 2.502 16.588 ( -0.481 -0.095 4.021) 4.051 16.588 ( 0.481 -0.095 4.021) 4.051 16.933 ( -6.291 1.678 -3.636) 7.457 16.933 ( 6.291 1.678 -3.636) 7.457 17.538 ( -2.501 2.535 -4.191) 5.499 17.538 ( 2.501 2.535 -4.191) 5.499 17.930 ( -0.623 -3.077 -6.748) 7.442 17.930 ( 0.623 -3.077 -6.748) 7.442 18.367 ( -4.083 5.486 -3.395) 7.635 18.367 ( 4.083 5.486 -3.395) 7.635 18.503 ( -4.667 -6.611 -4.128) 9.085 18.503 ( 4.667 -6.611 -4.128) 9.085 21.769 ( -1.229 1.149 10.937) 11.066 21.769 ( 1.229 1.149 10.937) 11.066 21.842 ( -3.001 -2.085 12.421) 12.947 21.842 ( 3.001 -2.085 12.421) 12.947 27.185 ( -0.156 1.329 -2.680) 2.995 27.185 ( 0.156 1.329 -2.680) 2.995 27.263 ( -0.478 -0.815 -2.605) 2.771 27.263 ( 0.478 -0.815 -2.605) 2.771 36.598 ( -3.369 8.318 -6.501) 11.081 36.598 ( 3.369 8.318 -6.501) 11.081 37.798 ( -8.195 -6.337 -14.199) 17.576 37.798 ( 8.195 -6.337 -14.199) 17.576 39.144 ( -3.498 -0.637 -23.212) 23.483 39.144 ( 3.498 -0.637 -23.212) 23.483 39.967 ( -5.811 0.744 -21.730) 22.506 39.967 ( 5.811 0.744 -21.730) 22.506 ======================= Grid point 105 (37/96) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 0.000 0.000 35.756) 35.756 2.295 ( 0.000 0.000 37.202) 37.202 3.243 ( 0.000 0.000 6.935) 6.935 3.849 ( 0.000 0.000 29.042) 29.042 4.223 ( 0.000 0.000 34.345) 34.345 4.337 ( 0.000 0.000 -8.127) 8.127 4.460 ( 0.000 0.000 28.258) 28.258 5.015 ( 0.000 0.000 24.488) 24.488 5.029 ( 0.000 0.000 7.288) 7.288 5.096 ( 0.000 0.000 14.336) 14.336 5.904 ( 0.000 0.000 23.645) 23.645 5.951 ( 0.000 0.000 0.224) 0.224 6.137 ( 0.000 0.000 -3.619) 3.619 6.191 ( 0.000 0.000 -4.011) 4.011 6.537 ( 0.000 0.000 10.447) 10.447 6.669 ( 0.000 0.000 1.836) 1.836 6.837 ( 0.000 0.000 26.543) 26.543 6.859 ( 0.000 0.000 17.430) 17.430 7.354 ( 0.000 0.000 13.326) 13.326 7.391 ( 0.000 0.000 11.381) 11.381 7.661 ( 0.000 0.000 24.845) 24.845 7.777 ( 0.000 0.000 18.349) 18.349 8.242 ( 0.000 0.000 -9.272) 9.272 8.320 ( 0.000 0.000 17.217) 17.217 8.374 ( 0.000 0.000 14.294) 14.294 8.618 ( 0.000 0.000 3.736) 3.736 8.940 ( 0.000 0.000 -4.683) 4.683 9.036 ( 0.000 0.000 6.432) 6.432 9.392 ( 0.000 0.000 4.382) 4.382 9.419 ( 0.000 0.000 7.925) 7.925 9.538 ( 0.000 0.000 -13.467) 13.467 9.654 ( 0.000 0.000 3.858) 3.858 10.588 ( 0.000 0.000 11.315) 11.315 10.712 ( 0.000 0.000 -3.009) 3.009 10.798 ( 0.000 0.000 -14.665) 14.665 11.150 ( 0.000 0.000 -0.311) 0.311 11.221 ( 0.000 0.000 0.243) 0.243 12.251 ( 0.000 0.000 13.098) 13.098 12.376 ( 0.000 0.000 -12.412) 12.412 12.458 ( 0.000 0.000 8.065) 8.065 12.961 ( 0.000 0.000 4.405) 4.405 13.255 ( 0.000 0.000 0.227) 0.227 13.450 ( 0.000 0.000 -2.673) 2.673 13.604 ( 0.000 0.000 -16.304) 16.304 13.789 ( 0.000 0.000 17.376) 17.376 14.191 ( 0.000 0.000 10.829) 10.829 15.575 ( 0.000 0.000 -2.272) 2.272 15.745 ( 0.000 0.000 0.318) 0.318 15.780 ( 0.000 0.000 -4.164) 4.164 16.107 ( 0.000 0.000 -4.269) 4.269 16.405 ( 0.000 0.000 -3.944) 3.944 16.510 ( 0.000 0.000 -6.004) 6.004 16.756 ( 0.000 0.000 9.765) 9.765 17.304 ( 0.000 0.000 -2.440) 2.440 17.386 ( 0.000 0.000 -2.246) 2.246 17.485 ( 0.000 0.000 0.572) 0.572 17.558 ( 0.000 0.000 -6.642) 6.642 17.672 ( 0.000 0.000 -1.854) 1.854 18.326 ( 0.000 0.000 -9.361) 9.361 18.375 ( 0.000 0.000 -0.703) 0.703 18.419 ( 0.000 0.000 -4.532) 4.532 18.751 ( 0.000 0.000 -3.351) 3.351 21.916 ( 0.000 0.000 10.469) 10.469 21.970 ( 0.000 0.000 10.941) 10.941 22.019 ( 0.000 0.000 11.818) 11.818 22.881 ( 0.000 0.000 -4.312) 4.312 27.117 ( 0.000 0.000 -1.734) 1.734 27.157 ( 0.000 0.000 -0.959) 0.959 27.205 ( 0.000 0.000 -2.796) 2.796 27.302 ( 0.000 0.000 -2.744) 2.744 36.081 ( 0.000 0.000 -3.733) 3.733 36.121 ( 0.000 0.000 -4.235) 4.235 36.322 ( 0.000 0.000 -5.143) 5.143 37.890 ( 0.000 0.000 -5.746) 5.746 38.425 ( 0.000 0.000 -7.022) 7.022 38.531 ( 0.000 0.000 -33.328) 33.328 38.886 ( 0.000 0.000 -14.683) 14.683 40.188 ( 0.000 0.000 -25.947) 25.947 ======================= Grid point 106 (38/96) ======================= q-point: ( 0.17 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 15.545 0.000 31.183) 34.843 2.531 ( 20.173 0.000 29.366) 35.628 3.277 ( 3.983 0.000 6.481) 7.607 3.873 ( -7.356 0.000 3.789) 8.275 4.189 ( 9.482 0.000 32.840) 34.182 4.461 ( 7.924 0.000 19.903) 21.422 4.490 ( -0.904 0.000 22.720) 22.738 4.811 ( -10.855 0.000 24.991) 27.247 5.175 ( 3.659 0.000 15.345) 15.776 5.249 ( 16.555 0.000 3.639) 16.950 5.583 ( -20.399 0.000 10.784) 23.074 5.938 ( -3.621 0.000 9.390) 10.064 6.087 ( -11.216 0.000 -1.823) 11.363 6.232 ( 7.983 0.000 6.830) 10.506 6.551 ( -9.944 0.000 21.463) 23.654 6.555 ( -6.328 0.000 11.466) 13.096 6.927 ( 22.887 0.000 -0.919) 22.906 7.022 ( 11.539 0.000 13.768) 17.964 7.287 ( -7.151 0.000 11.011) 13.129 7.615 ( 14.574 0.000 19.557) 24.390 7.661 ( 3.533 0.000 24.803) 25.054 7.888 ( 3.166 0.000 17.738) 18.018 8.217 ( -0.858 0.000 4.354) 4.438 8.309 ( -0.960 0.000 17.750) 17.776 8.313 ( -3.993 0.000 1.096) 4.140 8.559 ( -6.224 0.000 3.702) 7.242 8.857 ( -6.182 0.000 1.122) 6.282 8.958 ( -6.944 0.000 4.170) 8.099 9.310 ( -5.175 0.000 5.133) 7.289 9.436 ( -8.174 0.000 -10.273) 13.129 9.583 ( 11.138 0.000 -0.553) 11.151 9.729 ( 5.308 0.000 1.790) 5.602 10.559 ( -2.462 0.000 9.743) 10.049 10.682 ( -1.743 0.000 -3.200) 3.644 10.772 ( -2.572 0.000 -12.304) 12.570 11.176 ( -4.366 0.000 0.255) 4.373 11.231 ( 7.025 0.000 -0.837) 7.075 12.207 ( -13.135 0.000 -6.063) 14.467 12.261 ( 0.893 0.000 12.830) 12.861 12.461 ( -1.406 0.000 5.824) 5.991 12.992 ( 2.933 0.000 3.793) 4.795 13.235 ( -1.500 0.000 1.794) 2.339 13.408 ( -3.218 0.000 0.781) 3.311 13.566 ( -3.675 0.000 -13.803) 14.284 13.828 ( 3.061 0.000 12.908) 13.266 14.118 ( -5.246 0.000 11.234) 12.398 15.709 ( 9.433 0.000 -4.268) 10.354 15.824 ( 6.947 0.000 -0.423) 6.960 15.827 ( 4.861 0.000 -4.651) 6.728 16.089 ( -1.617 0.000 -4.316) 4.609 16.435 ( 2.999 0.000 -3.292) 4.453 16.524 ( 1.438 0.000 -4.842) 5.051 16.741 ( -1.340 0.000 8.345) 8.452 17.222 ( -6.205 0.000 -2.931) 6.862 17.444 ( -1.980 0.000 0.064) 1.981 17.457 ( 4.079 0.000 -4.914) 6.386 17.650 ( 6.374 0.000 -7.406) 9.771 17.679 ( 0.909 0.000 -2.200) 2.381 18.274 ( -3.856 0.000 -7.434) 8.374 18.335 ( -3.672 0.000 -0.528) 3.710 18.445 ( 2.094 0.000 -4.789) 5.226 18.734 ( -1.611 0.000 -3.747) 4.079 21.922 ( 0.566 0.000 10.578) 10.593 21.992 ( 2.085 0.000 11.108) 11.302 22.011 ( -0.704 0.000 11.771) 11.792 22.712 ( -13.863 0.000 1.484) 13.942 27.110 ( -0.704 0.000 -1.884) 2.012 27.129 ( -1.999 0.000 -1.213) 2.338 27.213 ( 0.508 0.000 -2.348) 2.402 27.292 ( -0.897 0.000 -2.541) 2.695 36.086 ( 0.565 0.000 -3.955) 3.995 36.125 ( 0.295 0.000 -4.380) 4.390 36.656 ( 26.426 0.000 -14.783) 30.280 38.046 ( 14.432 0.000 -9.437) 17.244 38.387 ( -12.323 0.000 -29.259) 31.748 38.569 ( 13.665 0.000 -9.254) 16.503 38.911 ( 0.870 0.000 -18.313) 18.334 40.099 ( -8.373 0.000 -25.200) 26.554 ======================= Grid point 107 (39/96) ======================= q-point: ( 0.33 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 23.315 0.000 20.845) 31.275 3.018 ( 24.185 0.000 18.073) 30.192 3.435 ( 11.313 0.000 5.641) 12.642 3.634 ( -12.803 0.000 8.155) 15.180 4.144 ( -14.068 0.000 4.710) 14.836 4.197 ( -22.722 0.000 17.031) 28.396 4.829 ( 8.129 0.000 26.030) 27.269 4.928 ( 26.362 0.000 35.655) 44.342 5.247 ( 3.656 0.000 12.001) 12.545 5.267 ( -3.032 0.000 20.023) 20.251 5.453 ( 1.368 0.000 7.882) 8.000 5.803 ( -12.709 0.000 7.633) 14.825 5.842 ( -7.560 0.000 12.252) 14.397 6.265 ( 4.948 0.000 8.124) 9.512 6.382 ( -12.933 0.000 14.278) 19.265 6.757 ( 24.481 0.000 10.117) 26.489 6.932 ( -22.832 0.000 15.132) 27.391 7.319 ( 10.863 0.000 9.444) 14.394 7.449 ( 24.278 0.000 -8.471) 25.714 7.800 ( 8.786 0.000 26.085) 27.525 7.859 ( 7.596 0.000 27.202) 28.243 7.874 ( -1.419 0.000 19.397) 19.449 8.135 ( -9.706 0.000 6.846) 11.878 8.283 ( -2.292 0.000 19.163) 19.300 8.303 ( 2.360 0.000 -2.984) 3.804 8.355 ( -11.727 0.000 7.386) 13.860 8.744 ( -3.886 0.000 0.175) 3.890 8.800 ( -6.617 0.000 -0.531) 6.638 9.186 ( -6.023 0.000 1.980) 6.340 9.236 ( -9.753 0.000 -7.282) 12.171 9.804 ( 8.469 0.000 -5.223) 9.951 9.839 ( 4.690 0.000 0.516) 4.719 10.514 ( -1.047 0.000 4.920) 5.030 10.628 ( -4.259 0.000 -7.332) 8.479 10.758 ( 2.987 0.000 -2.971) 4.213 11.047 ( -7.708 0.000 0.358) 7.716 11.410 ( 9.845 0.000 -1.151) 9.912 11.908 ( -14.363 0.000 -1.878) 14.485 12.289 ( 1.879 0.000 11.814) 11.963 12.407 ( -3.284 0.000 7.942) 8.594 13.077 ( 4.923 0.000 2.321) 5.443 13.207 ( -1.229 0.000 3.249) 3.473 13.349 ( -1.836 0.000 3.296) 3.773 13.461 ( -5.876 0.000 -7.428) 9.471 13.893 ( 2.976 0.000 8.181) 8.705 14.021 ( -3.853 0.000 8.968) 9.760 15.859 ( 5.513 0.000 -4.087) 6.863 15.969 ( 6.705 0.000 -5.195) 8.482 15.979 ( 5.914 0.000 -2.773) 6.532 16.044 ( -2.388 0.000 -3.864) 4.542 16.545 ( 8.228 0.000 -2.594) 8.628 16.574 ( 3.242 0.000 -2.135) 3.882 16.703 ( -2.306 0.000 4.987) 5.495 17.043 ( -11.215 0.000 -4.346) 12.027 17.423 ( 0.140 0.000 -0.008) 0.140 17.495 ( -0.869 0.000 -4.746) 4.824 17.731 ( 4.125 0.000 -5.184) 6.625 17.775 ( 4.665 0.000 -10.085) 11.112 18.199 ( -2.877 0.000 -4.965) 5.738 18.240 ( -4.814 0.000 -0.075) 4.814 18.509 ( 4.080 0.000 -4.712) 6.233 18.684 ( -3.242 0.000 -4.630) 5.652 21.939 ( 1.082 0.000 10.881) 10.934 21.991 ( -1.170 0.000 11.595) 11.654 22.059 ( 4.524 0.000 11.408) 12.272 22.412 ( -13.293 0.000 8.598) 15.831 27.092 ( -0.819 0.000 -2.131) 2.283 27.094 ( -1.213 0.000 -1.740) 2.121 27.225 ( 0.750 0.000 -1.978) 2.115 27.269 ( -1.234 0.000 -2.153) 2.481 36.103 ( 0.974 0.000 -4.361) 4.468 36.129 ( -0.017 0.000 -4.633) 4.633 37.202 ( 24.158 0.000 -21.360) 32.247 38.066 ( -17.858 0.000 -25.236) 30.916 38.406 ( 17.506 0.000 -16.977) 24.386 38.878 ( -4.570 0.000 -20.771) 21.268 38.969 ( 23.451 0.000 -15.982) 28.380 39.848 ( -15.616 0.000 -23.627) 28.321 ======================= Grid point 108 (40/96) ======================= q-point: (-0.50 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -17.679 0.000 9.236) 19.946 3.167 ( 17.679 0.000 9.236) 19.946 3.617 ( -10.637 0.000 16.557) 19.679 3.617 ( 10.637 0.000 16.557) 19.679 3.825 ( -6.108 0.000 8.104) 10.148 3.825 ( 6.108 0.000 8.104) 10.148 4.984 ( -5.800 0.000 21.215) 21.994 4.984 ( 5.800 0.000 21.215) 21.994 5.340 ( -4.676 0.000 6.794) 8.247 5.340 ( 4.676 0.000 6.794) 8.247 5.663 ( -1.147 0.000 18.249) 18.285 5.663 ( 1.147 0.000 18.249) 18.285 5.900 ( -30.996 0.000 25.628) 40.219 5.900 ( 30.996 0.000 25.628) 40.219 6.502 ( -15.562 0.000 9.598) 18.283 6.502 ( 15.562 0.000 9.598) 18.283 7.269 ( -18.902 0.000 4.288) 19.382 7.269 ( 18.902 0.000 4.288) 19.382 7.830 ( -8.407 0.000 11.938) 14.601 7.830 ( 8.407 0.000 11.938) 14.601 7.921 ( -1.485 0.000 17.235) 17.299 7.921 ( 1.485 0.000 17.235) 17.299 8.055 ( -11.452 0.000 13.140) 17.430 8.055 ( 11.452 0.000 13.140) 17.430 8.306 ( -1.325 0.000 11.359) 11.436 8.306 ( 1.325 0.000 11.359) 11.436 8.716 ( -1.402 0.000 -3.460) 3.733 8.716 ( 1.402 0.000 -3.460) 3.733 9.113 ( -0.641 0.000 -2.703) 2.778 9.113 ( 0.641 0.000 -2.703) 2.778 9.894 ( -0.212 0.000 -2.954) 2.961 9.894 ( 0.212 0.000 -2.954) 2.961 10.539 ( -3.396 0.000 -2.832) 4.422 10.539 ( 3.396 0.000 -2.832) 4.422 10.878 ( -7.751 0.000 0.031) 7.751 10.878 ( 7.751 0.000 0.031) 7.751 11.635 ( -11.880 0.000 -0.866) 11.912 11.635 ( 11.880 0.000 -0.866) 11.912 12.340 ( -2.964 0.000 10.061) 10.488 12.340 ( 2.964 0.000 10.061) 10.488 13.169 ( -3.100 0.000 2.339) 3.884 13.169 ( 3.100 0.000 2.339) 3.884 13.357 ( -3.078 0.000 0.053) 3.079 13.357 ( 3.078 0.000 0.053) 3.079 13.953 ( -2.930 0.000 7.070) 7.653 13.953 ( 2.930 0.000 7.070) 7.653 15.960 ( -4.233 0.000 -4.349) 6.069 15.960 ( 4.233 0.000 -4.349) 6.069 16.050 ( -0.695 0.000 -3.692) 3.757 16.050 ( 0.695 0.000 -3.692) 3.757 16.645 ( -3.292 0.000 1.163) 3.491 16.645 ( 3.292 0.000 1.163) 3.491 16.778 ( -13.226 0.000 -3.510) 13.684 16.778 ( 13.226 0.000 -3.510) 13.684 17.451 ( -2.374 0.000 -1.682) 2.909 17.451 ( 2.374 0.000 -1.682) 2.909 17.808 ( -1.838 0.000 -9.701) 9.873 17.808 ( 1.838 0.000 -9.701) 9.873 18.173 ( -0.893 0.000 -1.426) 1.682 18.173 ( 0.893 0.000 -1.426) 1.682 18.602 ( -4.502 0.000 -5.109) 6.810 18.602 ( 4.502 0.000 -5.109) 6.810 21.965 ( -1.306 0.000 11.269) 11.345 21.965 ( 1.306 0.000 11.269) 11.345 22.189 ( -8.274 0.000 11.150) 13.884 22.189 ( 8.274 0.000 11.150) 13.884 27.082 ( -0.048 0.000 -2.132) 2.132 27.082 ( 0.048 0.000 -2.132) 2.132 27.245 ( -1.090 0.000 -1.920) 2.207 27.245 ( 1.090 0.000 -1.920) 2.207 36.121 ( -0.696 0.000 -4.659) 4.711 36.121 ( 0.696 0.000 -4.659) 4.711 37.663 ( -20.722 0.000 -22.742) 30.767 37.663 ( 20.722 0.000 -22.742) 30.767 38.711 ( -11.491 0.000 -20.363) 23.381 38.711 ( 11.491 0.000 -20.363) 23.381 39.457 ( -21.893 0.000 -21.490) 30.677 39.457 ( 21.893 0.000 -21.490) 30.677 ======================= Grid point 112 (41/96) ======================= q-point: ( 0.00 0.20 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.000 13.024 29.461) 32.211 2.469 ( 0.000 14.647 32.954) 36.062 3.365 ( 0.000 9.232 8.183) 12.336 3.802 ( 0.000 -27.370 6.796) 28.201 4.002 ( 0.000 11.626 14.282) 18.416 4.373 ( 0.000 15.514 42.927) 45.644 4.728 ( 0.000 4.465 16.059) 16.668 5.067 ( 0.000 -2.501 14.672) 14.884 5.073 ( 0.000 8.583 13.810) 16.260 5.232 ( 0.000 10.695 17.227) 20.277 5.748 ( 0.000 -12.283 11.991) 17.166 5.801 ( 0.000 -7.014 1.613) 7.197 6.031 ( 0.000 -5.712 12.385) 13.639 6.142 ( 0.000 -9.678 8.994) 13.212 6.500 ( 0.000 0.270 10.280) 10.284 6.688 ( 0.000 -5.138 2.002) 5.515 6.822 ( 0.000 2.125 20.594) 20.703 7.123 ( 0.000 16.871 9.490) 19.357 7.151 ( 0.000 -5.500 9.284) 10.791 7.538 ( 0.000 -0.161 17.235) 17.235 7.664 ( 0.000 5.123 16.297) 17.083 7.777 ( 0.000 -0.548 15.124) 15.134 8.190 ( 0.000 -3.563 -3.851) 5.247 8.277 ( 0.000 -7.433 11.771) 13.921 8.343 ( 0.000 1.056 16.080) 16.115 8.567 ( 0.000 -4.663 6.073) 7.657 9.016 ( 0.000 5.746 -2.760) 6.374 9.058 ( 0.000 1.647 7.618) 7.794 9.352 ( 0.000 -3.086 5.066) 5.931 9.402 ( 0.000 -0.204 6.392) 6.395 9.527 ( 0.000 -1.590 -12.877) 12.975 9.650 ( 0.000 -0.765 2.555) 2.667 10.556 ( 0.000 -2.272 10.808) 11.044 10.726 ( 0.000 -6.775 -8.391) 10.785 10.760 ( 0.000 3.636 -2.914) 4.660 11.010 ( 0.000 -5.972 -3.448) 6.896 11.335 ( 0.000 5.505 1.781) 5.786 11.976 ( 0.000 -16.040 4.298) 16.606 12.486 ( 0.000 3.761 1.916) 4.221 12.496 ( 0.000 2.658 7.451) 7.911 13.024 ( 0.000 5.012 3.884) 6.341 13.234 ( 0.000 -0.994 2.847) 3.015 13.595 ( 0.000 8.615 -9.244) 12.636 13.600 ( 0.000 0.491 -6.649) 6.667 13.872 ( 0.000 6.495 6.225) 8.996 14.160 ( 0.000 -2.334 8.567) 8.879 15.585 ( 0.000 0.885 -2.040) 2.224 15.704 ( 0.000 -2.284 -0.508) 2.340 15.831 ( 0.000 3.188 -4.060) 5.162 16.069 ( 0.000 -3.137 -4.432) 5.430 16.423 ( 0.000 1.463 -4.025) 4.282 16.500 ( 0.000 -0.742 -5.056) 5.110 16.816 ( 0.000 5.112 8.209) 9.671 17.273 ( 0.000 -3.270 -1.991) 3.829 17.410 ( 0.000 2.210 -2.924) 3.666 17.511 ( 0.000 2.151 0.242) 2.165 17.522 ( 0.000 -2.612 -6.325) 6.843 17.678 ( 0.000 0.176 -1.747) 1.756 18.311 ( 0.000 -1.017 -8.205) 8.268 18.376 ( 0.000 -3.383 -4.701) 5.792 18.410 ( 0.000 2.770 -1.528) 3.164 18.704 ( 0.000 -4.014 -2.546) 4.753 21.919 ( 0.000 0.277 10.534) 10.538 21.962 ( 0.000 -0.675 10.903) 10.924 22.050 ( 0.000 3.019 11.795) 12.175 22.695 ( 0.000 -14.453 2.007) 14.591 27.131 ( 0.000 0.745 -2.178) 2.302 27.155 ( 0.000 0.631 -0.698) 0.941 27.194 ( 0.000 -0.951 -2.906) 3.058 27.289 ( 0.000 -1.235 -2.493) 2.782 36.104 ( 0.000 4.783 -4.842) 6.806 36.329 ( 0.000 0.345 -5.733) 5.743 36.565 ( 0.000 31.735 -14.413) 34.854 37.835 ( 0.000 -5.095 -6.533) 8.285 38.307 ( 0.000 -7.023 -7.379) 10.187 38.459 ( 0.000 -6.274 -31.467) 32.086 39.115 ( 0.000 17.182 -17.887) 24.802 40.113 ( 0.000 -6.905 -26.227) 27.120 ======================= Grid point 113 (42/96) ======================= q-point: ( 0.17 0.20 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 14.128 11.788 25.835) 31.717 2.724 ( 20.724 14.733 27.217) 37.247 3.357 ( 0.047 7.324 8.133) 10.945 3.774 ( -3.042 -18.561 4.522) 19.345 4.044 ( 2.232 1.858 8.969) 9.427 4.500 ( 13.999 13.984 46.978) 50.975 4.657 ( -9.650 5.072 16.598) 19.858 5.019 ( -10.509 7.936 20.759) 24.583 5.089 ( -1.959 -5.842 17.505) 18.557 5.296 ( 13.382 3.698 4.595) 14.624 5.545 ( -6.876 0.662 11.966) 13.816 5.873 ( 0.552 -2.988 6.790) 7.439 6.011 ( -11.160 -8.805 3.546) 14.650 6.139 ( 5.251 -6.851 14.356) 16.751 6.509 ( -3.496 -4.466 20.137) 20.921 6.641 ( 2.315 0.538 5.713) 6.187 6.919 ( 13.408 6.037 4.852) 15.484 7.051 ( -2.573 -1.068 13.406) 13.693 7.312 ( 6.269 5.132 5.548) 9.819 7.584 ( 5.564 -0.926 21.219) 21.956 7.730 ( 5.527 2.642 18.034) 19.046 7.890 ( 5.705 0.064 13.838) 14.968 8.114 ( -4.330 -5.979 10.433) 12.781 8.255 ( -2.569 -4.633 0.241) 5.303 8.341 ( -1.029 0.711 16.184) 16.232 8.502 ( -5.684 -5.164 5.897) 9.682 8.928 ( -6.563 5.907 1.713) 8.995 8.993 ( -6.178 2.991 4.176) 8.035 9.256 ( -5.763 -3.873 5.281) 8.724 9.439 ( -7.196 -1.165 -9.302) 11.818 9.560 ( 10.362 -0.881 -1.543) 10.513 9.721 ( 5.252 -1.120 0.355) 5.382 10.516 ( -3.151 -2.804 9.174) 10.097 10.659 ( -5.114 -6.368 -5.514) 9.854 10.769 ( 1.169 3.927 -3.346) 5.290 11.099 ( 6.557 -4.554 -4.298) 9.067 11.297 ( -3.149 4.320 2.349) 5.839 11.918 ( -5.734 -15.318 2.629) 16.566 12.418 ( -4.162 5.373 6.633) 9.497 12.487 ( -2.018 1.676 6.721) 7.214 13.051 ( 2.561 4.742 3.278) 6.308 13.231 ( -0.187 -0.089 3.131) 3.138 13.503 ( -4.913 5.592 -2.789) 7.949 13.620 ( -1.715 4.843 -12.691) 13.691 13.873 ( 0.322 3.735 8.879) 9.638 14.088 ( -5.267 -2.357 10.073) 11.609 15.700 ( 7.997 -0.620 -3.871) 8.906 15.756 ( 5.250 -2.824 -1.456) 6.137 15.899 ( 5.897 3.187 -3.987) 7.799 16.068 ( -0.073 -1.824 -4.472) 4.831 16.451 ( 2.886 1.359 -3.451) 4.699 16.517 ( 1.708 -0.508 -4.211) 4.573 16.788 ( -2.340 4.130 6.941) 8.409 17.200 ( -5.817 -2.822 -2.517) 6.938 17.433 ( -1.737 0.146 -1.266) 2.154 17.477 ( 2.347 1.122 -5.986) 6.527 17.634 ( 6.463 -0.327 -4.774) 8.042 17.702 ( 2.141 0.818 -3.001) 3.776 18.265 ( -3.406 -0.464 -6.552) 7.399 18.368 ( -2.113 1.525 -1.047) 2.808 18.405 ( 0.837 -2.052 -4.797) 5.284 18.685 ( -1.768 -4.178 -2.909) 5.389 21.926 ( 0.651 0.362 10.642) 10.668 21.980 ( 1.651 -0.887 11.056) 11.214 22.041 ( -0.772 2.724 11.785) 12.120 22.572 ( -10.316 -11.124 5.348) 16.086 27.119 ( -0.925 0.633 -2.328) 2.583 27.140 ( -1.242 1.242 -1.053) 2.048 27.202 ( 0.583 -0.905 -2.586) 2.801 27.280 ( -0.818 -1.154 -2.344) 2.738 36.116 ( 1.543 5.235 -4.562) 7.114 36.323 ( -0.850 8.830 -6.363) 10.917 36.793 ( 18.482 14.950 -18.278) 29.986 37.960 ( 8.989 -8.735 -12.222) 17.507 38.293 ( -1.781 -4.016 -17.439) 17.984 38.525 ( 8.568 -4.392 -20.391) 22.549 39.122 ( 0.653 16.007 -18.773) 24.679 40.032 ( -7.688 -6.256 -25.416) 27.281 ======================= Grid point 114 (43/96) ======================= q-point: ( 0.33 0.20 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 22.900 10.933 18.285) 31.277 3.205 ( 23.073 13.977 17.055) 31.915 3.401 ( 4.433 0.745 9.321) 10.349 3.692 ( -3.644 -1.128 4.843) 6.165 4.010 ( -8.250 -5.746 7.673) 12.647 4.283 ( -22.024 6.829 15.387) 27.721 4.709 ( -7.275 -12.870 19.949) 24.830 4.826 ( -1.471 -4.348 27.442) 27.823 5.258 ( 24.434 6.952 31.005) 40.083 5.420 ( -0.077 3.955 10.209) 10.948 5.571 ( 3.051 8.981 13.971) 16.886 5.741 ( -9.232 -5.155 8.512) 13.574 5.836 ( -3.817 1.697 10.251) 11.070 6.283 ( 7.896 -0.232 13.777) 15.881 6.526 ( -4.577 6.007 12.629) 14.715 6.715 ( 14.175 2.333 6.467) 15.755 6.916 ( -15.615 -1.582 12.629) 20.145 7.257 ( 13.578 -2.352 5.354) 14.784 7.448 ( 13.339 -1.509 0.734) 13.444 7.750 ( 8.904 -2.988 27.899) 29.438 7.846 ( 2.844 -2.787 24.336) 24.659 7.922 ( 1.214 2.556 12.667) 12.979 8.073 ( -6.629 -5.543 12.864) 15.497 8.155 ( -2.020 -6.903 2.344) 7.564 8.304 ( -3.034 -3.312 8.507) 9.620 8.343 ( -9.459 0.098 12.464) 15.647 8.800 ( -4.467 5.712 -2.309) 7.610 8.851 ( -5.978 3.702 1.566) 7.203 9.139 ( -4.698 -3.113 1.939) 5.960 9.250 ( -9.630 -0.590 -7.458) 12.195 9.772 ( 8.634 -1.799 -5.753) 10.530 9.832 ( 4.703 -0.988 -2.142) 5.261 10.458 ( -1.722 -3.621 6.207) 7.389 10.549 ( -5.050 -6.297 -3.209) 8.686 10.827 ( 4.713 5.831 -1.326) 7.614 11.123 ( -6.112 5.827 -2.184) 8.723 11.328 ( 7.990 -6.513 0.471) 10.320 11.745 ( -10.187 -11.655 0.602) 15.491 12.357 ( -1.182 4.046 10.209) 11.046 12.427 ( -3.335 1.201 8.875) 9.557 13.125 ( 4.217 3.882 1.869) 6.030 13.228 ( -0.261 1.585 2.944) 3.354 13.422 ( -2.278 5.803 0.005) 6.234 13.537 ( -5.549 5.923 -8.783) 11.959 13.891 ( 1.406 -0.298 9.039) 9.153 13.991 ( -3.716 -2.478 9.184) 10.212 15.820 ( 4.503 -2.527 -3.278) 6.116 15.887 ( 3.997 -4.457 -4.238) 7.335 16.032 ( 5.692 2.616 -3.678) 7.264 16.077 ( 1.281 1.626 -4.578) 5.024 16.556 ( 7.430 0.725 -2.609) 7.908 16.571 ( 3.377 -0.154 -2.020) 3.938 16.733 ( -2.548 2.888 3.723) 5.357 17.037 ( -10.068 -1.184 -4.380) 11.043 17.407 ( 0.025 -0.489 -1.581) 1.655 17.496 ( -1.272 0.169 -5.538) 5.685 17.753 ( 4.126 1.184 -5.602) 7.057 17.769 ( 4.077 -0.515 -7.893) 8.898 18.205 ( -1.673 1.080 -3.797) 4.287 18.292 ( -4.506 4.046 -1.163) 6.166 18.457 ( 3.847 -4.315 -4.090) 7.082 18.632 ( -3.352 -4.426 -3.778) 6.715 21.946 ( 1.236 0.589 10.935) 11.020 22.003 ( -0.783 0.791 11.452) 11.506 22.050 ( 3.234 -0.290 11.582) 12.029 22.341 ( -10.606 -5.853 9.741) 15.545 27.101 ( -0.644 0.938 -2.414) 2.668 27.113 ( -1.150 1.502 -1.785) 2.601 27.216 ( 0.813 -0.786 -2.209) 2.482 27.259 ( -1.140 -0.982 -2.105) 2.587 36.167 ( 3.157 7.025 -5.058) 9.214 36.292 ( -2.140 11.052 -6.404) 12.951 37.200 ( 19.420 0.630 -20.687) 28.381 37.917 ( -12.548 -12.124 -22.485) 28.461 38.445 ( 14.317 2.775 -17.743) 22.967 38.738 ( 7.043 -6.627 -19.461) 21.731 39.182 ( 7.826 12.582 -19.880) 24.794 39.805 ( -13.875 -4.056 -23.728) 27.785 ======================= Grid point 115 (44/96) ======================= q-point: (-0.50 0.20 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( -15.413 9.278 9.249) 20.228 3.273 ( 15.413 9.278 9.249) 20.228 3.693 ( -10.466 2.046 10.516) 14.977 3.693 ( 10.466 2.046 10.516) 14.977 3.825 ( -13.906 3.937 13.324) 19.657 3.825 ( 13.906 3.937 13.324) 19.657 4.707 ( -5.886 -16.436 20.981) 27.295 4.707 ( 5.886 -16.436 20.981) 27.295 5.448 ( -4.082 -1.021 7.570) 8.661 5.448 ( 4.082 -1.021 7.570) 8.661 5.700 ( -3.546 7.346 19.438) 21.080 5.700 ( 3.546 7.346 19.438) 21.080 6.047 ( -30.932 10.382 25.883) 41.647 6.047 ( 30.932 10.382 25.883) 41.647 6.554 ( -13.598 5.167 7.333) 16.290 6.554 ( 13.598 5.167 7.333) 16.290 7.199 ( -19.947 -5.245 3.596) 20.936 7.199 ( 19.947 -5.245 3.596) 20.936 7.762 ( -10.940 -5.260 12.326) 17.300 7.762 ( 10.940 -5.260 12.326) 17.300 7.897 ( -5.330 -3.844 23.734) 24.627 7.897 ( 5.330 -3.844 23.734) 24.627 8.062 ( -9.017 -1.064 3.298) 9.660 8.062 ( 9.017 -1.064 3.298) 9.660 8.233 ( -3.016 -3.054 16.174) 16.734 8.233 ( 3.016 -3.054 16.174) 16.734 8.772 ( -1.480 4.623 -3.055) 5.736 8.772 ( 1.480 4.623 -3.055) 5.736 9.108 ( -2.737 -1.246 -3.258) 4.434 9.108 ( 2.737 -1.246 -3.258) 4.434 9.878 ( -1.176 -1.208 -5.240) 5.505 9.878 ( 1.176 -1.208 -5.240) 5.505 10.465 ( -2.550 -5.008 1.390) 5.789 10.465 ( 2.550 -5.008 1.390) 5.789 10.963 ( -7.948 6.491 -0.675) 10.284 10.963 ( 7.948 6.491 -0.675) 10.284 11.527 ( -10.376 -8.557 -0.186) 13.451 11.527 ( 10.376 -8.557 -0.186) 13.451 12.368 ( -1.951 1.829 10.431) 10.768 12.368 ( 1.951 1.829 10.431) 10.768 13.202 ( -2.620 2.732 1.699) 4.149 13.202 ( 2.620 2.732 1.699) 4.149 13.432 ( -3.447 6.074 -2.141) 7.305 13.432 ( 3.447 6.074 -2.141) 7.305 13.930 ( -2.336 -2.068 8.187) 8.761 13.930 ( 2.336 -2.068 8.187) 8.761 15.894 ( -2.307 -4.042 -3.780) 5.995 15.894 ( 2.307 -4.042 -3.780) 5.995 16.098 ( -0.472 2.544 -4.112) 4.858 16.098 ( 0.472 2.544 -4.112) 4.858 16.641 ( -2.531 -0.347 0.816) 2.682 16.641 ( 2.531 -0.347 0.816) 2.682 16.800 ( -11.290 1.842 -4.078) 12.144 16.800 ( 11.290 1.842 -4.078) 12.144 17.442 ( -2.971 -0.573 -2.975) 4.243 17.442 ( 2.971 -0.573 -2.975) 4.243 17.810 ( -0.723 -0.154 -8.530) 8.562 17.810 ( 0.723 -0.154 -8.530) 8.562 18.212 ( -2.424 3.445 -1.538) 4.484 18.212 ( 2.424 3.445 -1.538) 4.484 18.548 ( -4.521 -4.536 -4.264) 7.694 18.548 ( 4.521 -4.536 -4.264) 7.694 21.975 ( -1.522 0.946 11.288) 11.429 21.975 ( 1.522 0.946 11.288) 11.429 22.157 ( -6.949 -2.581 11.395) 13.594 22.157 ( 6.949 -2.581 11.395) 13.594 27.097 ( -0.324 1.318 -2.278) 2.652 27.097 ( 0.324 1.318 -2.278) 2.652 27.235 ( -1.043 -0.829 -2.040) 2.436 27.235 ( 1.043 -0.829 -2.040) 2.436 36.236 ( -3.173 9.468 -5.878) 11.587 36.236 ( 3.173 9.468 -5.878) 11.587 37.588 ( -17.797 -6.364 -21.699) 28.777 37.588 ( 17.797 -6.364 -21.699) 28.777 38.702 ( -8.768 -0.696 -20.147) 21.983 38.702 ( 8.768 -0.696 -20.147) 21.983 39.474 ( -17.133 1.331 -21.950) 27.877 39.474 ( 17.133 1.331 -21.950) 27.877 ======================= Grid point 119 (45/96) ======================= q-point: ( 0.00 0.40 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 0.000 16.149 19.683) 25.460 2.796 ( 0.000 8.425 23.292) 24.769 3.307 ( 0.000 -12.641 11.146) 16.853 3.395 ( 0.000 -8.377 13.999) 16.314 4.385 ( 0.000 22.763 6.889) 23.783 4.737 ( 0.000 -4.672 13.374) 14.166 4.873 ( 0.000 26.530 35.695) 44.474 5.009 ( 0.000 -0.790 14.885) 14.906 5.090 ( 0.000 -11.630 18.272) 21.659 5.356 ( 0.000 4.117 13.676) 14.283 5.466 ( 0.000 -12.907 11.864) 17.531 5.646 ( 0.000 -10.698 12.061) 16.122 6.049 ( 0.000 6.911 6.678) 9.610 6.097 ( 0.000 12.737 25.252) 28.282 6.372 ( 0.000 -18.977 6.427) 20.036 6.387 ( 0.000 -10.859 21.725) 24.287 6.940 ( 0.000 7.367 11.546) 13.696 7.085 ( 0.000 -4.763 8.188) 9.473 7.501 ( 0.000 16.023 0.737) 16.040 7.569 ( 0.000 5.667 13.610) 14.742 7.720 ( 0.000 -5.157 7.545) 9.139 7.737 ( 0.000 -2.622 0.469) 2.664 8.125 ( 0.000 -1.855 2.435) 3.061 8.133 ( 0.000 -3.794 9.483) 10.214 8.360 ( 0.000 1.284 20.436) 20.476 8.439 ( 0.000 -5.930 14.462) 15.631 9.095 ( 0.000 1.793 10.072) 10.230 9.116 ( 0.000 1.521 5.117) 5.339 9.316 ( 0.000 1.674 0.279) 1.697 9.399 ( 0.000 -2.995 0.274) 3.007 9.507 ( 0.000 2.612 -8.212) 8.617 9.600 ( 0.000 -3.978 -1.166) 4.145 10.518 ( 0.000 -0.461 9.096) 9.108 10.569 ( 0.000 -5.564 2.848) 6.250 10.845 ( 0.000 3.870 -4.098) 5.637 10.921 ( 0.000 -3.214 -5.598) 6.455 11.465 ( 0.000 7.106 2.987) 7.709 11.666 ( 0.000 -11.805 4.011) 12.468 12.536 ( 0.000 1.232 5.796) 5.926 12.540 ( 0.000 0.989 6.770) 6.841 13.135 ( 0.000 4.510 3.254) 5.561 13.206 ( 0.000 -2.012 3.344) 3.903 13.641 ( 0.000 2.992 -1.020) 3.161 13.691 ( 0.000 -0.180 -5.383) 5.386 14.019 ( 0.000 6.011 -2.570) 6.537 14.109 ( 0.000 -2.551 0.039) 2.551 15.613 ( 0.000 1.691 -1.462) 2.235 15.656 ( 0.000 -2.171 -0.847) 2.330 15.905 ( 0.000 3.604 -4.727) 5.944 15.988 ( 0.000 -3.989 -4.712) 6.174 16.457 ( 0.000 1.455 -4.086) 4.337 16.482 ( 0.000 -0.917 -4.277) 4.374 16.962 ( 0.000 8.072 5.265) 9.637 17.146 ( 0.000 -8.099 1.197) 8.187 17.462 ( 0.000 1.833 -5.172) 5.487 17.484 ( 0.000 -0.771 -6.147) 6.195 17.574 ( 0.000 3.769 -0.015) 3.769 17.655 ( 0.000 -2.741 -1.250) 3.012 18.293 ( 0.000 -0.388 -7.444) 7.454 18.308 ( 0.000 -2.127 -5.923) 6.293 18.489 ( 0.000 4.481 -1.210) 4.642 18.598 ( 0.000 -5.295 -1.351) 5.464 21.929 ( 0.000 0.596 10.661) 10.678 21.945 ( 0.000 -0.835 10.797) 10.829 22.159 ( 0.000 7.275 11.441) 13.558 22.378 ( 0.000 -12.974 9.156) 15.879 27.143 ( 0.000 0.832 -2.546) 2.678 27.168 ( 0.000 -1.326 -2.940) 3.225 27.196 ( 0.000 2.532 -1.323) 2.856 27.250 ( 0.000 -2.262 -1.936) 2.977 36.230 ( 0.000 5.675 -6.512) 8.638 36.316 ( 0.000 -2.058 -6.760) 7.067 37.239 ( 0.000 26.455 -20.283) 33.336 37.654 ( 0.000 -12.446 -11.949) 17.254 38.213 ( 0.000 -0.560 -11.860) 11.873 38.295 ( 0.000 -7.292 -23.642) 24.741 39.524 ( 0.000 18.934 -23.607) 30.262 39.887 ( 0.000 -13.868 -26.249) 29.688 ======================= Grid point 120 (46/96) ======================= q-point: ( 0.17 0.40 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 13.026 16.476 18.013) 27.670 2.995 ( 16.416 3.251 19.911) 26.010 3.364 ( 5.536 -9.857 11.826) 16.361 3.434 ( 3.452 -4.002 13.365) 14.372 4.277 ( -8.702 17.506 3.589) 19.877 4.638 ( -12.238 -10.833 7.656) 18.048 4.833 ( -4.689 10.085 29.345) 31.381 4.997 ( -8.310 -6.277 22.218) 24.537 5.117 ( 10.173 16.235 30.944) 36.395 5.421 ( 4.495 9.074 7.104) 12.370 5.531 ( 9.980 -12.122 15.487) 22.054 5.702 ( -0.319 -14.404 5.750) 15.512 5.940 ( -6.381 6.435 9.249) 12.949 6.037 ( -7.447 0.446 22.054) 23.282 6.386 ( 10.220 -4.147 17.872) 21.001 6.492 ( 8.298 -11.518 13.554) 19.627 7.019 ( 6.296 6.888 8.618) 12.703 7.140 ( 2.779 -0.469 4.579) 5.377 7.460 ( 0.663 9.514 11.319) 14.801 7.663 ( 0.262 5.943 1.471) 6.128 7.672 ( 2.085 -4.979 14.287) 15.272 7.852 ( 5.351 -5.328 3.910) 8.504 8.063 ( -4.285 1.732 11.521) 12.413 8.145 ( -1.862 -4.932 4.302) 6.805 8.332 ( -3.403 -0.460 18.697) 19.010 8.377 ( -2.901 -4.763 15.413) 16.391 9.033 ( -4.633 3.569 9.613) 11.252 9.087 ( -3.224 1.605 5.870) 6.887 9.204 ( -8.250 2.844 -1.772) 8.904 9.350 ( -6.209 -6.689 -7.164) 11.603 9.588 ( 7.440 3.256 -4.490) 9.280 9.670 ( 5.623 -3.523 -2.973) 7.271 10.471 ( -3.685 -0.675 8.089) 8.915 10.514 ( -4.261 -4.986 3.219) 7.306 10.881 ( 3.293 5.525 -3.108) 7.143 10.996 ( 6.140 -5.022 -4.261) 9.004 11.419 ( -4.311 7.209 2.600) 8.792 11.620 ( -4.326 -11.552 3.154) 12.732 12.494 ( -3.387 1.961 7.360) 8.336 12.511 ( -2.814 0.293 7.616) 8.124 13.157 ( 2.032 4.286 2.630) 5.423 13.219 ( 1.239 -1.417 2.997) 3.539 13.610 ( -2.454 4.649 -2.187) 5.694 13.683 ( -1.136 -0.833 -7.620) 7.749 13.968 ( -4.277 4.384 2.706) 6.696 14.038 ( -5.523 -2.218 3.901) 7.116 15.691 ( 5.576 0.012 -2.799) 6.240 15.708 ( 4.688 -1.543 -1.686) 5.215 15.962 ( 5.037 2.728 -4.691) 7.404 16.019 ( 2.888 -2.498 -4.741) 6.088 16.482 ( 2.557 1.288 -3.570) 4.576 16.504 ( 2.115 -0.725 -3.680) 4.306 16.912 ( -4.019 7.132 4.013) 9.117 17.080 ( -5.163 -7.593 0.357) 9.189 17.468 ( -0.924 2.458 -5.417) 6.020 17.497 ( 1.600 0.195 -6.773) 6.962 17.644 ( 5.337 1.430 -2.264) 5.971 17.691 ( 3.119 -1.947 -2.257) 4.314 18.267 ( -1.657 0.949 -5.633) 5.948 18.313 ( 0.558 -3.164 -4.738) 5.725 18.465 ( -2.312 4.589 -1.666) 5.402 18.576 ( -2.052 -5.402 -1.697) 6.023 21.938 ( 0.894 0.750 10.776) 10.839 21.958 ( 1.259 -1.036 10.926) 11.047 22.136 ( -2.002 6.266 11.582) 13.319 22.320 ( -5.005 -10.643 10.012) 15.445 27.137 ( -0.489 1.092 -2.700) 2.953 27.161 ( -0.672 -0.610 -2.381) 2.548 27.197 ( 0.123 1.627 -1.910) 2.512 27.244 ( -0.591 -2.103 -1.933) 2.917 36.264 ( 3.337 7.109 -6.504) 10.197 36.377 ( 4.700 -2.466 -7.466) 9.161 37.244 ( 0.930 22.297 -19.588) 29.693 37.673 ( -0.111 -16.869 -16.046) 23.282 38.288 ( 7.952 3.143 -15.644) 17.828 38.400 ( 9.059 -6.340 -19.970) 22.827 39.499 ( -2.236 17.247 -23.314) 29.086 39.828 ( -5.567 -12.518 -25.435) 28.890 ======================= Grid point 121 (47/96) ======================= q-point: ( 0.33 0.40 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 21.124 13.611 14.512) 29.018 3.364 ( 16.762 -5.032 13.567) 22.143 3.499 ( 5.905 4.545 13.255) 15.206 3.580 ( 12.159 -1.216 10.130) 15.873 4.058 ( -13.027 7.827 5.324) 16.103 4.269 ( -20.399 -10.150 8.162) 24.203 4.614 ( -13.585 5.842 24.125) 28.297 4.725 ( -15.377 -4.436 24.086) 28.918 5.380 ( -0.943 1.359 6.524) 6.731 5.452 ( -6.024 -1.982 11.431) 13.072 5.651 ( 19.558 7.487 27.354) 34.450 5.800 ( 9.123 5.175 16.934) 19.920 5.900 ( 1.411 2.814 12.564) 12.952 6.082 ( 12.375 -14.883 28.412) 34.379 6.643 ( 13.646 6.475 8.507) 17.336 6.770 ( 9.981 -4.454 4.762) 11.922 6.988 ( -7.484 11.192 3.333) 13.870 7.244 ( 3.799 -7.419 -0.197) 8.337 7.439 ( -1.742 9.178 13.466) 16.389 7.688 ( 5.506 -5.278 24.471) 25.632 7.762 ( 4.808 -2.518 21.536) 22.209 7.834 ( -7.966 -9.285 15.134) 19.460 7.993 ( -2.502 0.232 4.465) 5.123 8.041 ( -4.622 -3.766 -2.420) 6.435 8.273 ( -1.907 1.839 16.064) 16.281 8.330 ( -3.526 -1.987 18.020) 18.469 8.937 ( -3.921 4.993 5.961) 8.708 8.977 ( -6.718 8.200 -2.750) 10.951 9.056 ( -4.267 -3.944 0.317) 5.819 9.171 ( -9.459 -6.771 -8.665) 14.505 9.761 ( 7.760 0.928 -7.274) 10.677 9.797 ( 5.695 -1.979 -6.114) 8.587 10.400 ( -2.581 -1.092 7.220) 7.745 10.428 ( -3.567 -3.799 4.672) 6.999 10.977 ( 5.983 7.625 -1.145) 9.760 11.147 ( 8.067 -7.496 -2.752) 11.351 11.293 ( -7.498 7.594 1.810) 10.824 11.494 ( -7.516 -10.655 1.212) 13.095 12.422 ( -2.861 1.829 9.965) 10.528 12.441 ( -3.328 -0.016 9.836) 10.384 13.212 ( 2.909 3.391 1.357) 4.669 13.251 ( 1.439 -0.067 1.962) 2.434 13.561 ( -1.654 6.170 -4.384) 7.748 13.635 ( -3.462 0.924 -11.167) 11.728 13.885 ( -2.613 0.668 12.238) 12.532 13.931 ( -4.177 -2.780 8.876) 10.196 15.782 ( 3.313 -0.559 -3.162) 4.614 15.805 ( 2.996 -2.679 -3.603) 5.397 16.078 ( 5.018 1.500 -4.313) 6.785 16.095 ( 3.653 0.002 -4.559) 5.842 16.567 ( 5.240 0.216 -2.217) 5.693 16.569 ( 3.884 -0.072 -2.058) 4.396 16.831 ( -3.019 5.880 0.638) 6.640 16.963 ( -5.911 -5.499 -2.534) 8.462 17.437 ( -1.674 2.992 -5.843) 6.774 17.491 ( -2.283 -1.212 -7.278) 7.724 17.752 ( 4.202 -0.228 -4.826) 6.403 17.762 ( 3.184 -0.715 -4.191) 5.312 18.255 ( 1.004 3.467 -3.012) 4.701 18.349 ( 3.076 -4.844 -3.112) 6.528 18.397 ( -4.097 5.124 -2.075) 6.881 18.516 ( -3.620 -5.718 -2.497) 7.213 21.965 ( 1.685 1.177 11.054) 11.243 21.994 ( 2.033 -1.349 11.159) 11.422 22.088 ( -2.113 3.790 11.805) 12.578 22.200 ( -5.861 -6.290 11.266) 14.171 27.128 ( -0.259 1.379 -2.747) 3.084 27.144 ( -0.882 0.581 -2.314) 2.544 27.202 ( 0.373 0.104 -2.212) 2.246 27.228 ( -0.808 -1.674 -1.991) 2.724 36.356 ( 5.044 8.698 -7.160) 12.344 36.458 ( 2.082 1.394 -8.041) 8.422 37.300 ( 4.786 9.991 -19.403) 22.343 37.601 ( -6.494 -15.788 -19.734) 26.093 38.515 ( 11.788 3.773 -18.510) 22.267 38.611 ( 9.245 -5.118 -19.435) 22.122 39.453 ( -1.195 11.724 -22.710) 25.586 39.672 ( -8.864 -8.199 -23.746) 26.639 ======================= Grid point 122 (48/96) ======================= q-point: (-0.50 0.40 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( -9.797 8.042 10.225) 16.285 3.503 ( 9.797 8.042 10.225) 16.285 3.690 ( -18.413 3.017 10.196) 21.262 3.690 ( 18.413 3.017 10.196) 21.262 3.901 ( -16.222 -3.835 9.003) 18.945 3.901 ( 16.222 -3.835 9.003) 18.945 4.476 ( -4.498 -2.382 25.427) 25.931 4.476 ( 4.498 -2.382 25.427) 25.931 5.334 ( -1.525 -5.406 6.914) 8.908 5.334 ( 1.525 -5.406 6.914) 8.908 5.891 ( -1.830 6.941 19.223) 20.520 5.891 ( 1.830 6.941 19.224) 20.520 6.190 ( -16.657 1.532 26.692) 31.500 6.190 ( 16.657 1.532 26.692) 31.500 6.705 ( -6.244 5.704 7.088) 11.035 6.705 ( 6.244 5.704 7.088) 11.035 7.144 ( -16.063 2.285 -2.894) 16.481 7.144 ( 16.063 2.285 -2.894) 16.481 7.569 ( -11.612 -10.865 17.644) 23.753 7.569 ( 11.612 -10.865 17.644) 23.753 7.831 ( -0.700 -1.090 29.860) 29.888 7.831 ( 0.700 -1.090 29.860) 29.888 7.971 ( -1.608 -3.927 -3.378) 5.424 7.971 ( 1.608 -3.927 -3.378) 5.424 8.254 ( -1.602 1.992 17.056) 17.246 8.254 ( 1.602 1.992 17.056) 17.246 8.896 ( -0.495 6.433 -1.967) 6.745 8.896 ( 0.495 6.433 -1.967) 6.745 9.034 ( -2.612 -5.506 -3.921) 7.247 9.034 ( 2.612 -5.506 -3.921) 7.247 9.858 ( -0.795 -0.416 -8.596) 8.643 9.858 ( 0.795 -0.416 -8.596) 8.643 10.379 ( -0.797 -2.261 6.427) 6.860 10.379 ( 0.797 -2.261 6.427) 6.860 11.126 ( -8.075 8.205 0.506) 11.523 11.126 ( 8.075 8.205 0.506) 11.523 11.323 ( -8.650 -9.386 -0.765) 12.786 11.323 ( 8.650 -9.386 -0.765) 12.786 12.396 ( -0.578 0.661 11.077) 11.112 12.396 ( 0.578 0.661 11.077) 11.112 13.259 ( -1.066 1.737 0.981) 2.262 13.259 ( 1.066 1.737 0.981) 2.262 13.565 ( -2.271 4.632 -8.008) 9.526 13.565 ( 2.271 4.632 -8.008) 9.526 13.874 ( -1.289 -2.411 12.585) 12.879 13.874 ( 1.289 -2.411 12.585) 12.879 15.825 ( -0.754 -1.852 -3.609) 4.125 15.825 ( 0.754 -1.852 -3.609) 4.125 16.136 ( -0.234 0.896 -4.108) 4.211 16.136 ( 0.234 0.896 -4.108) 4.211 16.633 ( -0.873 -0.278 0.320) 0.971 16.633 ( 0.873 -0.278 0.320) 0.971 16.841 ( -4.817 1.343 -5.015) 7.082 16.841 ( 4.817 1.343 -5.015) 7.082 17.435 ( -1.938 -0.106 -5.644) 5.968 17.435 ( 1.938 -0.106 -5.644) 5.968 17.799 ( -0.136 -0.560 -5.648) 5.678 17.799 ( 0.136 -0.560 -5.648) 5.678 18.309 ( -3.855 5.183 -2.113) 6.796 18.309 ( 3.855 5.183 -2.113) 6.796 18.431 ( -4.387 -5.776 -2.912) 7.816 18.431 ( 4.387 -5.776 -2.912) 7.816 22.003 ( -1.602 1.357 11.247) 11.442 22.003 ( 1.602 1.357 11.247) 11.442 22.097 ( -3.554 -2.306 11.793) 12.530 22.097 ( 3.554 -2.306 11.793) 12.530 27.130 ( -0.405 1.257 -2.589) 2.907 27.130 ( 0.405 1.257 -2.589) 2.907 27.213 ( -0.655 -0.980 -2.122) 2.427 27.213 ( 0.655 -0.980 -2.122) 2.427 36.447 ( -2.985 7.215 -7.916) 11.119 36.447 ( 2.985 7.215 -7.916) 11.119 37.439 ( -8.115 -5.336 -19.916) 22.158 37.439 ( 8.115 -5.336 -19.916) 22.158 38.688 ( -3.080 -0.419 -19.841) 20.084 38.688 ( 3.080 -0.419 -19.841) 20.084 39.500 ( -6.230 0.770 -22.592) 23.448 39.500 ( 6.230 0.770 -22.592) 23.448 ======================= Grid point 140 (49/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 0.000 0.000 35.607) 35.607 3.037 ( 0.000 0.000 34.095) 34.095 3.361 ( 0.000 0.000 4.228) 4.228 4.086 ( 0.000 0.000 -14.405) 14.405 4.111 ( 0.000 0.000 8.702) 8.702 4.892 ( 0.000 0.000 13.070) 13.070 5.224 ( 0.000 0.000 49.502) 49.502 5.225 ( 0.000 0.000 -0.036) 0.036 5.252 ( 0.000 0.000 13.007) 13.007 5.431 ( 0.000 0.000 16.168) 16.168 5.928 ( 0.000 0.000 -6.946) 6.946 5.957 ( 0.000 0.000 0.272) 0.272 6.085 ( 0.000 0.000 -6.465) 6.465 6.493 ( 0.000 0.000 21.186) 21.186 6.701 ( 0.000 0.000 0.970) 0.970 6.757 ( 0.000 0.000 11.500) 11.500 7.239 ( 0.000 0.000 16.318) 16.318 7.339 ( 0.000 0.000 20.100) 20.100 7.423 ( 0.000 0.000 -5.093) 5.093 7.660 ( 0.000 0.000 15.077) 15.077 7.955 ( 0.000 0.000 -3.978) 3.978 8.210 ( 0.000 0.000 27.914) 27.914 8.354 ( 0.000 0.000 22.507) 22.507 8.680 ( 0.000 0.000 19.094) 19.094 8.781 ( 0.000 0.000 -1.486) 1.486 8.798 ( 0.000 0.000 26.158) 26.158 8.887 ( 0.000 0.000 11.295) 11.295 9.042 ( 0.000 0.000 -8.897) 8.897 9.389 ( 0.000 0.000 2.883) 2.883 9.543 ( 0.000 0.000 9.818) 9.818 9.630 ( 0.000 0.000 -6.551) 6.551 9.641 ( 0.000 0.000 11.862) 11.862 10.523 ( 0.000 0.000 -11.226) 11.226 10.671 ( 0.000 0.000 -0.911) 0.911 10.823 ( 0.000 0.000 11.325) 11.325 11.171 ( 0.000 0.000 2.144) 2.144 11.186 ( 0.000 0.000 -3.418) 3.418 12.092 ( 0.000 0.000 -15.163) 15.163 12.494 ( 0.000 0.000 10.266) 10.266 12.631 ( 0.000 0.000 8.039) 8.039 13.051 ( 0.000 0.000 4.126) 4.126 13.255 ( 0.000 0.000 -0.402) 0.402 13.310 ( 0.000 0.000 -11.811) 11.811 13.369 ( 0.000 0.000 -5.206) 5.206 14.113 ( 0.000 0.000 13.583) 13.583 14.395 ( 0.000 0.000 8.650) 8.650 15.536 ( 0.000 0.000 -1.350) 1.350 15.704 ( 0.000 0.000 -2.914) 2.914 15.813 ( 0.000 0.000 6.289) 6.289 16.058 ( 0.000 0.000 0.123) 0.123 16.286 ( 0.000 0.000 -7.357) 7.357 16.369 ( 0.000 0.000 -7.307) 7.307 16.904 ( 0.000 0.000 4.324) 4.324 17.229 ( 0.000 0.000 -4.634) 4.634 17.341 ( 0.000 0.000 -2.276) 2.276 17.420 ( 0.000 0.000 -6.446) 6.446 17.490 ( 0.000 0.000 -0.174) 0.174 17.623 ( 0.000 0.000 -3.178) 3.178 18.161 ( 0.000 0.000 -5.960) 5.960 18.333 ( 0.000 0.000 -3.525) 3.525 18.364 ( 0.000 0.000 -0.596) 0.596 18.681 ( 0.000 0.000 -3.650) 3.650 22.129 ( 0.000 0.000 9.832) 9.832 22.188 ( 0.000 0.000 9.910) 9.910 22.247 ( 0.000 0.000 9.990) 9.990 22.791 ( 0.000 0.000 -4.218) 4.218 27.090 ( 0.000 0.000 -0.856) 0.856 27.139 ( 0.000 0.000 -0.787) 0.787 27.157 ( 0.000 0.000 -1.856) 1.856 27.246 ( 0.000 0.000 -2.608) 2.608 36.014 ( 0.000 0.000 -2.390) 2.390 36.037 ( 0.000 0.000 -3.760) 3.760 36.212 ( 0.000 0.000 -5.439) 5.439 37.780 ( 0.000 0.000 -4.536) 4.536 37.832 ( 0.000 0.000 -33.433) 33.433 38.296 ( 0.000 0.000 -5.021) 5.021 38.570 ( 0.000 0.000 -15.485) 15.485 39.650 ( 0.000 0.000 -25.575) 25.575 ======================= Grid point 141 (50/96) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 7.307 0.000 31.044) 31.893 3.129 ( 8.332 0.000 27.501) 28.736 3.399 ( 4.555 0.000 5.591) 7.212 3.916 ( -6.820 0.000 -0.860) 6.874 4.287 ( 5.091 0.000 0.399) 5.107 4.780 ( -11.157 0.000 5.941) 12.640 5.249 ( -2.092 0.000 16.746) 16.876 5.327 ( 9.447 0.000 29.272) 30.758 5.350 ( 0.088 0.000 3.383) 3.384 5.444 ( 15.045 0.000 24.400) 28.666 5.698 ( -10.706 0.000 5.057) 11.840 6.017 ( -0.625 0.000 -0.543) 0.828 6.067 ( -3.657 0.000 0.082) 3.658 6.506 ( 0.374 0.000 13.524) 13.529 6.745 ( 1.464 0.000 3.927) 4.191 6.914 ( 2.307 0.000 15.108) 15.284 6.992 ( 0.942 0.000 5.831) 5.907 7.282 ( 5.137 0.000 11.409) 12.512 7.558 ( -7.873 0.000 13.022) 15.217 7.849 ( 20.071 0.000 4.154) 20.497 8.062 ( 6.792 0.000 -0.376) 6.802 8.197 ( 0.300 0.000 24.342) 24.344 8.395 ( 2.367 0.000 24.149) 24.264 8.666 ( -0.744 0.000 17.963) 17.978 8.704 ( -7.312 0.000 24.660) 25.721 8.753 ( -3.715 0.000 8.432) 9.214 8.900 ( 0.734 0.000 8.152) 8.185 8.915 ( -10.926 0.000 -7.552) 13.282 9.340 ( -4.614 0.000 3.494) 5.788 9.470 ( -6.644 0.000 9.323) 11.448 9.655 ( 1.593 0.000 7.388) 7.557 9.684 ( 4.099 0.000 -7.003) 8.114 10.545 ( 0.823 0.000 -8.552) 8.592 10.641 ( -0.870 0.000 -1.181) 1.467 10.753 ( -6.130 0.000 8.760) 10.692 11.153 ( -3.299 0.000 -2.042) 3.879 11.239 ( 5.971 0.000 1.348) 6.121 12.007 ( -7.586 0.000 -12.322) 14.470 12.499 ( 0.420 0.000 10.065) 10.074 12.616 ( -1.448 0.000 7.743) 7.877 13.071 ( 1.878 0.000 3.664) 4.117 13.251 ( -0.275 0.000 -0.432) 0.512 13.311 ( -0.010 0.000 -9.887) 9.887 13.363 ( -0.541 0.000 -4.280) 4.314 14.101 ( -0.889 0.000 12.273) 12.306 14.334 ( -4.984 0.000 9.174) 10.440 15.641 ( 8.441 0.000 -2.137) 8.707 15.745 ( 4.010 0.000 -3.124) 5.084 15.874 ( 5.077 0.000 5.233) 7.291 16.031 ( -2.139 0.000 -0.997) 2.360 16.336 ( 4.485 0.000 -5.851) 7.372 16.404 ( 3.460 0.000 -6.326) 7.210 16.866 ( -3.508 0.000 3.498) 4.954 17.153 ( -6.839 0.000 -3.877) 7.862 17.365 ( 1.633 0.000 -4.183) 4.490 17.412 ( -0.611 0.000 -3.689) 3.739 17.525 ( 2.937 0.000 -3.899) 4.882 17.619 ( -0.223 0.000 -3.774) 3.781 18.147 ( -1.111 0.000 -4.410) 4.548 18.327 ( -3.326 0.000 -0.427) 3.353 18.357 ( 2.200 0.000 -3.596) 4.215 18.658 ( -2.168 0.000 -3.848) 4.417 22.136 ( 0.698 0.000 9.847) 9.872 22.211 ( 2.120 0.000 9.840) 10.066 22.240 ( -0.734 0.000 10.011) 10.038 22.710 ( -7.085 0.000 -1.217) 7.189 27.080 ( -0.912 0.000 -0.958) 1.322 27.107 ( -2.113 0.000 -0.951) 2.317 27.173 ( 0.833 0.000 -1.493) 1.710 27.241 ( -0.525 0.000 -2.397) 2.454 36.015 ( 0.188 0.000 -2.645) 2.651 36.039 ( 0.137 0.000 -3.786) 3.788 36.400 ( 16.186 0.000 -10.458) 19.270 37.743 ( -8.257 0.000 -31.587) 32.649 37.884 ( 9.422 0.000 -6.368) 11.372 38.396 ( 9.437 0.000 -7.092) 11.805 38.558 ( -1.408 0.000 -16.047) 16.108 39.577 ( -6.951 0.000 -24.789) 25.745 ======================= Grid point 142 (51/96) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( 10.099 0.000 17.728) 20.403 3.335 ( 8.723 0.000 12.008) 14.842 3.585 ( 13.354 0.000 9.927) 16.639 3.819 ( -0.919 0.000 9.257) 9.303 4.231 ( -10.624 0.000 5.370) 11.904 4.428 ( -20.796 0.000 6.423) 21.765 5.275 ( 5.823 0.000 16.337) 17.344 5.359 ( -5.443 0.000 7.650) 9.389 5.381 ( 0.273 0.000 3.306) 3.318 5.561 ( 0.987 0.000 9.988) 10.036 5.945 ( 20.205 0.000 26.762) 33.532 5.951 ( -5.543 0.000 6.515) 8.554 6.021 ( 3.667 0.000 12.878) 13.390 6.434 ( 1.670 0.000 7.676) 7.856 6.674 ( -8.139 0.000 9.617) 12.599 7.052 ( 17.301 0.000 15.902) 23.499 7.221 ( -16.652 0.000 9.530) 19.187 7.326 ( 19.199 0.000 -1.382) 19.249 7.529 ( 5.597 0.000 14.496) 15.539 8.034 ( -10.159 0.000 -3.353) 10.698 8.187 ( 12.115 0.000 -0.690) 12.134 8.302 ( 7.209 0.000 22.815) 23.927 8.428 ( 2.180 0.000 27.897) 27.982 8.574 ( -7.462 0.000 0.005) 7.462 8.621 ( -7.851 0.000 15.328) 17.221 8.669 ( -0.132 0.000 23.532) 23.533 8.703 ( -2.913 0.000 11.444) 11.809 8.864 ( -4.591 0.000 12.270) 13.101 9.219 ( -6.008 0.000 5.258) 7.984 9.293 ( -9.303 0.000 6.870) 11.565 9.712 ( 3.527 0.000 -2.013) 4.061 9.759 ( 2.507 0.000 -7.864) 8.254 10.509 ( -2.291 0.000 -3.850) 4.480 10.607 ( -6.840 0.000 3.646) 7.751 10.718 ( 6.989 0.000 -1.220) 7.095 11.048 ( -6.742 0.000 -0.068) 6.743 11.396 ( 8.767 0.000 -0.468) 8.779 11.811 ( -10.471 0.000 -7.148) 12.678 12.511 ( 0.799 0.000 9.414) 9.448 12.576 ( -2.172 0.000 7.787) 8.084 13.126 ( 3.232 0.000 2.255) 3.941 13.238 ( -1.256 0.000 -0.842) 1.512 13.311 ( 0.278 0.000 -5.191) 5.198 13.347 ( -0.968 0.000 -2.546) 2.724 14.093 ( 0.540 0.000 10.015) 10.029 14.222 ( -5.243 0.000 9.278) 10.657 15.794 ( 5.608 0.000 -1.874) 5.913 15.877 ( 7.632 0.000 -3.540) 8.413 15.955 ( -0.357 0.000 0.213) 0.415 15.998 ( 0.757 0.000 -0.128) 0.768 16.473 ( 9.040 0.000 -3.962) 9.870 16.507 ( 6.032 0.000 -4.036) 7.258 16.768 ( -5.650 0.000 1.191) 5.775 16.960 ( -11.388 0.000 -3.779) 11.999 17.392 ( 0.806 0.000 -4.922) 4.988 17.401 ( -0.366 0.000 -2.290) 2.319 17.590 ( 2.770 0.000 -7.340) 7.845 17.621 ( 0.387 0.000 -5.557) 5.570 18.132 ( 0.071 0.000 -1.726) 1.727 18.241 ( -4.514 0.000 -0.003) 4.514 18.420 ( 3.756 0.000 -3.859) 5.386 18.595 ( -3.824 0.000 -4.219) 5.694 22.157 ( 1.314 0.000 9.902) 9.988 22.218 ( -1.304 0.000 10.025) 10.110 22.275 ( 4.114 0.000 9.364) 10.228 22.539 ( -8.402 0.000 4.131) 9.363 27.059 ( -0.920 0.000 -1.084) 1.422 27.066 ( -1.517 0.000 -0.920) 1.774 27.190 ( 0.813 0.000 -1.459) 1.670 27.226 ( -0.846 0.000 -1.976) 2.149 36.023 ( 0.549 0.000 -3.096) 3.144 36.040 ( -0.075 0.000 -3.764) 3.764 36.789 ( 19.531 0.000 -18.116) 26.639 37.507 ( -14.003 0.000 -27.650) 30.994 38.125 ( 12.352 0.000 -10.758) 16.380 38.497 ( -4.747 0.000 -16.199) 16.880 38.673 ( 16.612 0.000 -12.552) 20.822 39.366 ( -13.216 0.000 -22.525) 26.116 ======================= Grid point 143 (52/96) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.331 ( -8.288 0.000 6.100) 10.291 3.331 ( 8.288 0.000 6.100) 10.291 3.916 ( -16.889 0.000 11.530) 20.449 3.916 ( 16.889 0.000 11.530) 20.449 4.006 ( -17.375 0.000 11.052) 20.592 4.006 ( 17.375 0.000 11.052) 20.592 5.321 ( -1.267 0.000 10.153) 10.232 5.321 ( 1.267 0.000 10.153) 10.232 5.474 ( -7.986 0.000 8.122) 11.390 5.474 ( 7.986 0.000 8.122) 11.390 5.912 ( -2.773 0.000 7.771) 8.251 5.912 ( 2.773 0.000 7.771) 8.251 6.421 ( -16.589 0.000 16.115) 23.128 6.421 ( 16.589 0.000 16.115) 23.128 6.763 ( -24.272 0.000 17.757) 30.074 6.763 ( 24.272 0.000 17.757) 30.074 7.439 ( -15.396 0.000 12.469) 19.812 7.439 ( 15.396 0.000 12.469) 19.812 7.723 ( -18.196 0.000 -5.274) 18.945 7.723 ( 18.196 0.000 -5.274) 18.945 8.365 ( -4.401 0.000 -1.084) 4.532 8.365 ( 4.401 0.000 -1.084) 4.532 8.454 ( -4.406 0.000 17.181) 17.737 8.454 ( 4.406 0.000 17.181) 17.737 8.584 ( -9.174 0.000 22.842) 24.616 8.584 ( 9.174 0.000 22.842) 24.616 8.770 ( -4.048 0.000 19.870) 20.278 8.770 ( 4.048 0.000 19.870) 20.278 9.156 ( -1.812 0.000 4.989) 5.308 9.156 ( 1.812 0.000 4.989) 5.308 9.771 ( -1.447 0.000 -7.449) 7.588 9.771 ( 1.447 0.000 -7.449) 7.588 10.506 ( -2.406 0.000 -1.030) 2.617 10.506 ( 2.406 0.000 -1.030) 2.617 10.885 ( -8.462 0.000 0.468) 8.475 10.885 ( 8.462 0.000 0.468) 8.475 11.594 ( -10.167 0.000 -3.096) 10.627 11.594 ( 10.167 0.000 -3.096) 10.627 12.535 ( -1.616 0.000 8.498) 8.650 12.535 ( 1.616 0.000 8.498) 8.650 13.193 ( -2.957 0.000 0.103) 2.959 13.193 ( 2.957 0.000 0.103) 2.959 13.325 ( -0.984 0.000 -2.131) 2.348 13.325 ( 0.984 0.000 -2.131) 2.348 14.132 ( -3.222 0.000 9.034) 9.592 14.132 ( 3.222 0.000 9.034) 9.592 15.894 ( -4.107 0.000 -1.721) 4.453 15.894 ( 4.107 0.000 -1.721) 4.453 15.993 ( -2.870 0.000 -1.752) 3.362 15.993 ( 2.870 0.000 -1.752) 3.362 16.640 ( -6.510 0.000 -1.586) 6.701 16.640 ( 6.510 0.000 -1.586) 6.701 16.704 ( -12.494 0.000 -3.402) 12.949 16.704 ( 12.494 0.000 -3.402) 12.949 17.398 ( -0.009 0.000 -3.307) 3.307 17.398 ( 0.009 0.000 -3.307) 3.307 17.624 ( -0.468 0.000 -7.734) 7.748 17.624 ( 0.468 0.000 -7.734) 7.748 18.160 ( -2.786 0.000 -0.082) 2.787 18.160 ( 2.786 0.000 -0.082) 2.787 18.507 ( -4.406 0.000 -4.256) 6.126 18.507 ( 4.406 0.000 -4.256) 6.126 22.188 ( -1.540 0.000 9.978) 10.096 22.188 ( 1.540 0.000 9.978) 10.096 22.384 ( -6.383 0.000 7.765) 10.052 22.384 ( 6.383 0.000 7.765) 10.052 27.049 ( -0.122 0.000 -1.044) 1.051 27.049 ( 0.122 0.000 -1.044) 1.051 27.208 ( -0.904 0.000 -1.629) 1.863 27.208 ( 0.904 0.000 -1.629) 1.863 36.034 ( -0.461 0.000 -3.530) 3.560 36.034 ( 0.461 0.000 -3.530) 3.560 37.177 ( -17.505 0.000 -23.277) 29.124 37.177 ( 17.505 0.000 -23.277) 29.124 38.353 ( -9.152 0.000 -14.467) 17.119 38.353 ( 9.152 0.000 -14.467) 17.119 39.041 ( -17.558 0.000 -18.534) 25.530 39.041 ( 17.558 0.000 -18.534) 25.530 ======================= Grid point 147 (53/96) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 0.000 3.789 31.282) 31.511 3.139 ( 0.000 8.433 31.062) 32.186 3.525 ( 0.000 14.723 6.444) 16.072 3.798 ( 0.000 -19.362 -4.654) 19.914 4.143 ( 0.000 3.226 5.865) 6.693 4.966 ( 0.000 1.495 7.373) 7.523 5.207 ( 0.000 -1.200 1.651) 2.041 5.356 ( 0.000 8.640 13.202) 15.777 5.384 ( 0.000 12.271 46.139) 47.743 5.577 ( 0.000 7.641 12.115) 14.323 5.758 ( 0.000 -10.728 -2.032) 10.919 5.831 ( 0.000 -2.895 1.620) 3.317 6.236 ( 0.000 4.827 -1.735) 5.129 6.449 ( 0.000 -1.045 16.967) 16.999 6.677 ( 0.000 -3.974 11.010) 11.705 6.757 ( 0.000 0.866 5.950) 6.013 7.206 ( 0.000 -2.625 12.076) 12.358 7.270 ( 0.000 -9.502 0.888) 9.543 7.423 ( 0.000 6.079 17.697) 18.712 7.719 ( 0.000 1.679 7.394) 7.582 7.947 ( 0.000 -0.656 0.077) 0.660 8.154 ( 0.000 -4.300 27.674) 28.006 8.339 ( 0.000 -1.285 20.350) 20.391 8.561 ( 0.000 -12.430 11.647) 17.034 8.718 ( 0.000 3.095 19.242) 19.490 8.824 ( 0.000 1.162 12.314) 12.369 9.019 ( 0.000 6.512 10.611) 12.449 9.088 ( 0.000 4.259 -8.634) 9.628 9.358 ( 0.000 -2.637 2.825) 3.864 9.508 ( 0.000 -3.361 6.780) 7.568 9.614 ( 0.000 -2.147 11.601) 11.798 9.617 ( 0.000 -1.265 -3.180) 3.422 10.542 ( 0.000 1.678 -8.367) 8.534 10.686 ( 0.000 0.633 0.089) 0.640 10.812 ( 0.000 -0.526 9.617) 9.631 10.995 ( 0.000 -7.613 0.984) 7.676 11.339 ( 0.000 6.501 -1.066) 6.588 11.926 ( 0.000 -11.744 -8.177) 14.310 12.586 ( 0.000 5.452 6.876) 8.775 12.662 ( 0.000 2.180 8.039) 8.329 13.103 ( 0.000 4.143 3.529) 5.442 13.259 ( 0.000 0.291 -0.401) 0.495 13.345 ( 0.000 3.147 -12.401) 12.794 13.412 ( 0.000 3.224 -7.995) 8.620 14.124 ( 0.000 1.074 12.429) 12.475 14.347 ( 0.000 -3.994 8.526) 9.416 15.550 ( 0.000 1.249 -1.236) 1.757 15.684 ( 0.000 -1.645 -1.952) 2.553 15.831 ( 0.000 1.549 4.803) 5.047 16.022 ( 0.000 -3.012 0.404) 3.039 16.301 ( 0.000 1.247 -7.488) 7.591 16.366 ( 0.000 -0.311 -7.345) 7.352 16.934 ( 0.000 2.664 2.924) 3.955 17.202 ( 0.000 -2.596 -4.778) 5.438 17.350 ( 0.000 0.662 -3.096) 3.166 17.391 ( 0.000 -1.955 -6.001) 6.311 17.518 ( 0.000 2.368 0.216) 2.378 17.640 ( 0.000 0.937 -2.467) 2.639 18.157 ( 0.000 -0.265 -5.709) 5.716 18.289 ( 0.000 -3.656 -3.498) 5.060 18.394 ( 0.000 2.735 -0.508) 2.782 18.651 ( 0.000 -2.668 -2.791) 3.861 22.133 ( 0.000 0.382 9.885) 9.893 22.180 ( 0.000 -0.682 9.942) 9.965 22.274 ( 0.000 2.496 9.559) 9.879 22.700 ( 0.000 -7.551 -0.980) 7.614 27.093 ( 0.000 0.112 -1.397) 1.401 27.143 ( 0.000 -1.121 -2.012) 2.304 27.144 ( 0.000 0.829 -0.370) 0.908 27.240 ( 0.000 -0.679 -2.209) 2.311 36.019 ( 0.000 3.088 -3.174) 4.428 36.209 ( 0.000 -0.437 -5.760) 5.776 36.317 ( 0.000 20.688 -9.891) 22.931 37.613 ( 0.000 -11.549 -19.994) 23.090 37.900 ( 0.000 2.713 -16.291) 16.516 38.172 ( 0.000 -7.475 -5.441) 9.246 38.757 ( 0.000 13.211 -16.574) 21.195 39.577 ( 0.000 -6.626 -25.189) 26.046 ======================= Grid point 148 (54/96) ======================= q-point: ( 0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.984 ( 7.279 3.954 27.504) 28.725 3.287 ( 11.494 11.137 26.117) 30.631 3.516 ( 0.377 11.274 6.489) 13.014 3.787 ( -0.435 -12.209 -0.933) 12.252 4.179 ( 1.889 -2.819 5.452) 6.422 4.847 ( -11.797 2.433 4.398) 12.823 5.249 ( -3.736 -4.160 9.865) 11.339 5.384 ( -7.812 3.806 12.570) 15.282 5.431 ( 10.821 4.615 10.969) 16.085 5.505 ( 3.591 6.323 22.869) 23.998 5.744 ( 7.000 6.865 18.186) 20.661 5.939 ( 4.284 -2.512 2.319) 5.481 6.059 ( -12.501 -3.296 1.774) 13.049 6.526 ( 3.765 1.597 15.719) 16.242 6.761 ( -2.117 0.890 2.308) 3.256 6.846 ( 10.748 -5.898 13.718) 18.398 6.997 ( 0.130 3.190 5.382) 6.258 7.384 ( 0.249 2.935 15.342) 15.622 7.419 ( -1.175 -6.207 6.258) 8.892 7.873 ( 13.509 -0.728 5.498) 14.603 8.033 ( 5.940 -2.125 1.716) 6.538 8.171 ( 2.600 -2.069 24.583) 24.806 8.373 ( 2.133 -2.040 21.761) 21.960 8.559 ( -1.454 -9.414 18.666) 20.956 8.693 ( -1.546 2.148 17.047) 17.251 8.773 ( -4.715 -0.207 15.422) 16.128 8.904 ( -10.300 5.142 -2.929) 11.879 9.037 ( -4.197 5.726 2.401) 7.494 9.315 ( -4.308 -2.178 3.595) 6.019 9.438 ( -6.276 -3.207 8.190) 10.805 9.616 ( 1.291 -2.659 4.976) 5.788 9.662 ( 2.917 -2.240 -3.895) 5.357 10.540 ( -1.041 -0.141 -4.855) 4.967 10.648 ( -2.657 -0.243 1.388) 3.007 10.777 ( -1.946 2.495 5.355) 6.220 11.051 ( 3.701 -5.671 -0.878) 6.828 11.323 ( -0.832 4.861 0.540) 4.961 11.863 ( -5.784 -10.645 -7.102) 14.044 12.574 ( -0.945 4.797 7.919) 9.307 12.649 ( -1.340 2.228 7.990) 8.402 13.119 ( 1.509 3.857 3.028) 5.131 13.260 ( 0.047 0.629 -0.278) 0.689 13.339 ( -0.505 2.645 -10.619) 10.955 13.403 ( -0.860 2.909 -7.253) 7.862 14.112 ( -0.906 1.061 11.519) 11.603 14.300 ( -4.010 -2.998 9.390) 10.641 15.640 ( 7.247 0.041 -1.901) 7.492 15.725 ( 3.819 -1.628 -1.966) 4.594 15.888 ( 4.829 1.170 3.563) 6.114 16.010 ( -0.874 -1.796 -0.733) 2.128 16.347 ( 4.257 0.942 -6.210) 7.588 16.401 ( 3.470 -0.278 -6.416) 7.300 16.885 ( -4.271 1.815 2.192) 5.132 17.131 ( -6.409 -2.307 -4.093) 7.947 17.359 ( -0.218 -0.832 -5.249) 5.319 17.386 ( 0.149 -0.958 -3.683) 3.809 17.553 ( 2.985 2.265 -2.598) 4.560 17.643 ( 0.384 1.370 -3.268) 3.564 18.148 ( -0.569 0.284 -4.181) 4.229 18.314 ( 2.285 -3.617 -3.408) 5.470 18.361 ( -3.063 2.954 -0.495) 4.284 18.627 ( -2.311 -2.800 -2.985) 4.700 22.141 ( 0.763 0.453 9.885) 9.924 22.199 ( 1.673 -0.909 9.869) 10.051 22.266 ( -0.671 2.334 9.671) 9.971 22.634 ( -5.756 -6.292 1.244) 8.618 27.079 ( -1.063 0.070 -1.538) 1.871 27.124 ( -1.701 1.276 -0.558) 2.198 27.156 ( 0.916 -1.216 -1.802) 2.359 27.235 ( -0.495 -0.647 -1.953) 2.116 36.032 ( 1.329 3.632 -3.286) 5.075 36.191 ( -1.115 7.119 -6.138) 9.466 36.474 ( 13.104 9.545 -12.870) 20.699 37.583 ( -4.607 -11.958 -25.545) 28.579 37.949 ( 6.257 3.519 -10.474) 12.698 38.258 ( 7.262 -7.449 -8.574) 13.481 38.756 ( 0.220 12.810 -16.433) 20.837 39.511 ( -6.254 -5.978 -24.426) 25.913 ======================= Grid point 149 (55/96) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 12.975 7.032 17.447) 22.852 3.466 ( 3.901 11.720 8.641) 15.075 3.642 ( 11.175 3.552 10.589) 15.799 3.811 ( 5.114 -1.129 9.323) 10.693 4.135 ( -8.037 -4.893 5.504) 10.901 4.506 ( -19.561 3.675 7.581) 21.298 5.057 ( -6.687 -9.763 12.399) 17.140 5.235 ( -8.313 -6.072 13.254) 16.782 5.560 ( 1.832 3.989 7.802) 8.952 5.682 ( 3.280 4.856 5.847) 8.278 5.837 ( -0.073 -2.940 5.238) 6.007 5.989 ( 2.484 -0.213 6.654) 7.106 6.136 ( 21.987 11.631 33.682) 41.871 6.497 ( 0.896 5.917 6.094) 8.541 6.773 ( -4.981 6.664 5.212) 9.818 6.997 ( 14.073 -4.732 20.493) 25.306 7.158 ( -5.392 -4.031 7.332) 9.954 7.349 ( 8.021 1.610 4.535) 9.354 7.481 ( 5.690 -3.854 8.771) 11.142 8.000 ( -6.999 -3.047 -2.985) 8.196 8.193 ( 10.141 -1.061 2.890) 10.598 8.288 ( 6.737 -1.331 23.652) 24.629 8.402 ( 2.337 -2.182 27.530) 27.715 8.511 ( -0.981 -8.668 25.913) 27.342 8.599 ( -8.103 -0.551 5.614) 9.873 8.663 ( -7.915 4.598 -0.138) 9.154 8.734 ( -0.311 2.025 21.151) 21.250 8.909 ( -8.411 2.822 7.674) 11.730 9.198 ( -5.731 -1.648 5.114) 7.856 9.274 ( -8.377 -2.114 6.697) 10.931 9.670 ( 3.488 -2.986 -2.746) 5.350 9.719 ( 2.027 -3.350 -7.790) 8.719 10.496 ( -2.008 -0.959 -1.232) 2.543 10.571 ( -4.741 -1.896 3.569) 6.229 10.809 ( 5.144 6.278 -0.744) 8.151 11.066 ( -3.288 1.379 -2.421) 4.310 11.361 ( 5.353 -2.319 1.835) 6.116 11.705 ( -8.850 -8.386 -4.183) 12.890 12.560 ( -0.170 3.474 8.914) 9.569 12.610 ( -2.143 2.294 8.361) 8.931 13.163 ( 2.626 3.064 1.578) 4.333 13.254 ( -0.894 1.385 -0.648) 1.771 13.332 ( 0.164 1.842 -6.630) 6.884 13.378 ( -1.400 2.272 -5.469) 6.085 14.102 ( 0.329 0.851 10.223) 10.264 14.208 ( -4.334 -1.269 10.085) 11.050 15.772 ( 4.795 -1.683 -1.261) 5.236 15.828 ( 4.391 -3.301 -1.731) 5.760 15.981 ( 2.675 1.471 -1.173) 3.271 16.008 ( 1.528 0.663 -1.360) 2.150 16.479 ( 8.564 0.423 -4.350) 9.615 16.503 ( 5.970 -0.299 -4.210) 7.311 16.776 ( -5.864 0.942 0.296) 5.947 16.949 ( -10.724 -1.224 -4.105) 11.548 17.350 ( -0.088 -2.657 -4.257) 5.019 17.384 ( -0.701 -1.215 -4.781) 4.983 17.619 ( 2.892 2.207 -5.613) 6.689 17.655 ( 0.601 2.100 -4.848) 5.317 18.149 ( 0.945 1.636 -1.681) 2.529 18.279 ( -4.449 3.257 -0.370) 5.526 18.379 ( 3.900 -3.472 -3.376) 6.218 18.560 ( -3.982 -3.060 -3.396) 6.063 22.164 ( 1.413 0.618 9.885) 10.005 22.224 ( -0.529 0.244 9.666) 9.683 22.272 ( 2.675 0.171 9.659) 10.024 22.493 ( -7.049 -3.872 5.346) 9.657 27.060 ( -0.572 0.443 -1.528) 1.691 27.085 ( -1.711 1.234 -0.966) 2.320 27.177 ( 1.024 -0.956 -1.586) 2.116 27.219 ( -0.933 -0.679 -1.628) 1.996 36.071 ( 2.290 5.230 -3.986) 6.963 36.163 ( -1.703 8.503 -5.821) 10.445 36.792 ( 16.347 0.956 -18.119) 24.422 37.406 ( -11.680 -8.773 -25.712) 29.572 38.148 ( 11.078 1.906 -11.316) 15.950 38.398 ( 3.367 -5.927 -13.815) 15.405 38.810 ( 6.873 9.171 -16.004) 19.685 39.323 ( -11.614 -3.876 -22.289) 25.430 ======================= Grid point 150 (56/96) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.441 ( -7.285 9.758 6.810) 13.952 3.441 ( 7.285 9.758 6.810) 13.952 3.873 ( -13.439 -2.490 6.605) 15.180 3.873 ( 13.439 -2.490 6.605) 15.180 4.095 ( -18.744 5.156 13.860) 23.875 4.095 ( 18.744 5.156 13.860) 23.875 5.066 ( -6.187 -12.044 13.631) 19.213 5.066 ( 6.187 -12.044 13.631) 19.213 5.611 ( -4.147 -0.968 8.120) 9.169 5.611 ( 4.147 -0.968 8.120) 9.169 5.941 ( -5.125 6.677 5.682) 10.155 5.941 ( 5.125 6.677 5.682) 10.155 6.560 ( -14.079 10.859 12.667) 21.831 6.560 ( 14.079 10.859 12.667) 21.831 6.770 ( -22.680 0.987 18.652) 29.381 6.770 ( 22.680 0.987 18.652) 29.381 7.362 ( -14.634 -6.677 13.123) 20.759 7.362 ( 14.634 -6.677 13.123) 20.759 7.719 ( -17.366 0.092 -4.542) 17.950 7.719 ( 17.366 0.092 -4.542) 17.950 8.309 ( -3.223 -6.377 8.639) 11.211 8.309 ( 3.223 -6.377 8.639) 11.211 8.496 ( -1.725 2.333 20.058) 20.267 8.496 ( 1.725 2.333 20.058) 20.267 8.574 ( -5.264 0.093 17.133) 17.924 8.574 ( 5.264 0.093 17.133) 17.924 8.738 ( -4.438 -1.017 13.734) 14.469 8.738 ( 4.438 -1.017 13.734) 14.469 9.149 ( -2.318 -1.030 4.981) 5.590 9.149 ( 2.318 -1.030 4.981) 5.590 9.728 ( -1.373 -3.242 -7.789) 8.548 9.728 ( 1.373 -3.242 -7.789) 8.548 10.493 ( -2.037 -0.972 0.717) 2.368 10.493 ( 2.037 -0.972 0.717) 2.368 10.946 ( -7.131 5.079 -0.961) 8.808 10.946 ( 7.131 5.079 -0.961) 8.808 11.517 ( -8.834 -6.227 -0.889) 10.844 11.517 ( 8.834 -6.227 -0.889) 10.844 12.572 ( -1.343 2.574 8.875) 9.338 12.572 ( 1.343 2.574 8.875) 9.338 13.218 ( -2.431 2.157 -0.259) 3.261 13.218 ( 2.431 2.157 -0.259) 3.261 13.349 ( -1.300 1.766 -4.404) 4.920 13.349 ( 1.300 1.766 -4.404) 4.920 14.133 ( -2.653 0.109 9.939) 10.287 14.133 ( 2.653 0.109 9.939) 10.287 15.846 ( -2.096 -3.289 -0.789) 3.979 15.846 ( 2.096 -3.289 -0.789) 3.979 16.023 ( -1.145 1.762 -2.805) 3.505 16.023 ( 1.145 1.762 -2.805) 3.505 16.627 ( -3.870 -1.017 -2.072) 4.506 16.627 ( 3.870 -1.017 -2.072) 4.506 16.717 ( -9.174 0.995 -3.782) 9.973 16.717 ( 9.174 0.995 -3.782) 9.973 17.362 ( -1.125 -2.541 -4.490) 5.280 17.362 ( 1.125 -2.541 -4.490) 5.280 17.657 ( -0.673 2.227 -6.208) 6.629 17.657 ( 0.673 2.227 -6.208) 6.629 18.194 ( -3.367 2.913 -0.424) 4.472 18.194 ( 3.367 2.913 -0.424) 4.472 18.469 ( -4.551 -3.286 -3.561) 6.648 18.469 ( 4.551 -3.286 -3.561) 6.648 22.197 ( -1.635 0.808 9.842) 10.010 22.197 ( 1.635 0.808 9.842) 10.010 22.361 ( -5.480 -1.898 8.273) 10.104 22.361 ( 5.480 -1.898 8.273) 10.104 27.060 ( -0.630 0.929 -1.329) 1.740 27.060 ( 0.630 0.929 -1.329) 1.740 27.198 ( -1.059 -0.793 -1.511) 2.009 27.198 ( 1.059 -0.793 -1.511) 2.009 36.120 ( -2.317 7.201 -4.995) 9.065 36.120 ( 2.317 7.201 -4.995) 9.065 37.123 ( -15.143 -4.598 -22.273) 27.322 37.123 ( 15.143 -4.598 -22.273) 27.322 38.348 ( -7.134 -0.476 -14.360) 16.042 38.348 ( 7.134 -0.476 -14.360) 16.042 39.048 ( -13.998 0.605 -18.900) 23.528 39.048 ( 13.998 0.605 -18.900) 23.528 ======================= Grid point 154 (57/96) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( 0.000 7.377 20.589) 21.870 3.231 ( 0.000 -7.400 16.115) 17.733 3.547 ( 0.000 4.015 15.256) 15.776 3.710 ( 0.000 -3.398 16.057) 16.412 4.418 ( 0.000 24.358 -0.488) 24.363 4.904 ( 0.000 -11.321 3.846) 11.956 5.170 ( 0.000 -1.636 2.439) 2.937 5.251 ( 0.000 -14.229 0.944) 14.260 5.589 ( 0.000 5.450 9.053) 10.567 5.592 ( 0.000 4.955 22.128) 22.676 5.859 ( 0.000 6.495 18.433) 19.544 5.923 ( 0.000 4.718 19.617) 20.176 6.259 ( 0.000 5.472 11.815) 13.021 6.502 ( 0.000 0.990 8.848) 8.903 6.618 ( 0.000 -8.801 20.416) 22.232 6.664 ( 0.000 -0.591 6.102) 6.131 7.132 ( 0.000 -2.876 7.355) 7.897 7.135 ( 0.000 -2.803 -0.592) 2.865 7.571 ( 0.000 6.835 7.274) 9.981 7.687 ( 0.000 -3.818 3.379) 5.099 7.948 ( 0.000 1.802 12.192) 12.325 8.046 ( 0.000 -5.871 24.317) 25.016 8.310 ( 0.000 -0.840 14.461) 14.485 8.345 ( 0.000 -5.580 9.417) 10.946 8.791 ( 0.000 3.097 20.393) 20.627 8.834 ( 0.000 -0.641 19.134) 19.145 9.152 ( 0.000 5.962 3.270) 6.800 9.217 ( 0.000 6.549 -9.562) 11.590 9.281 ( 0.000 -3.848 5.194) 6.464 9.392 ( 0.000 -7.097 -0.092) 7.097 9.573 ( 0.000 -0.942 10.437) 10.479 9.583 ( 0.000 -1.477 5.154) 5.361 10.593 ( 0.000 2.929 -1.410) 3.251 10.661 ( 0.000 -2.831 2.718) 3.925 10.826 ( 0.000 1.701 3.932) 4.284 10.877 ( 0.000 -3.380 1.763) 3.812 11.482 ( 0.000 7.280 -1.168) 7.373 11.674 ( 0.000 -10.577 -3.088) 11.018 12.674 ( 0.000 2.468 7.071) 7.489 12.695 ( 0.000 0.417 7.744) 7.755 13.196 ( 0.000 3.809 2.466) 4.538 13.253 ( 0.000 -1.289 1.042) 1.657 13.427 ( 0.000 3.596 -13.145) 13.628 13.464 ( 0.000 0.656 -12.226) 12.243 14.164 ( 0.000 2.759 10.032) 10.404 14.246 ( 0.000 -4.670 8.625) 9.808 15.588 ( 0.000 2.189 -1.029) 2.419 15.639 ( 0.000 -2.381 -1.117) 2.630 15.877 ( 0.000 2.694 2.725) 3.832 15.946 ( 0.000 -3.572 1.247) 3.783 16.331 ( 0.000 1.359 -7.611) 7.731 16.354 ( 0.000 -0.766 -7.497) 7.536 17.013 ( 0.000 4.492 -0.290) 4.501 17.118 ( 0.000 -4.783 -3.574) 5.971 17.360 ( 0.000 0.158 -4.717) 4.719 17.363 ( 0.000 -0.478 -5.347) 5.368 17.583 ( 0.000 3.298 0.419) 3.325 17.639 ( 0.000 -1.375 -0.947) 1.670 18.160 ( 0.000 0.839 -4.889) 4.960 18.205 ( 0.000 -3.363 -3.841) 5.105 18.474 ( 0.000 4.397 -0.559) 4.433 18.573 ( 0.000 -4.345 -1.328) 4.543 22.145 ( 0.000 0.692 9.965) 9.989 22.162 ( 0.000 -0.886 9.983) 10.022 22.360 ( 0.000 5.582 8.006) 9.760 22.515 ( 0.000 -8.436 4.506) 9.564 27.097 ( 0.000 0.460 -1.855) 1.911 27.116 ( 0.000 -1.204 -2.086) 2.409 27.176 ( 0.000 1.871 -0.627) 1.973 27.215 ( 0.000 -1.552 -1.412) 2.098 36.107 ( 0.000 4.307 -5.042) 6.632 36.182 ( 0.000 -2.289 -6.030) 6.450 36.827 ( 0.000 23.869 -18.845) 30.412 37.290 ( 0.000 -18.285 -22.237) 28.789 37.953 ( 0.000 2.629 -9.559) 9.914 38.033 ( 0.000 -5.048 -6.045) 7.876 39.070 ( 0.000 14.836 -20.412) 25.234 39.370 ( 0.000 -12.161 -23.642) 26.586 ======================= Grid point 155 (58/96) ======================= q-point: ( 0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 9.295 8.840 18.369) 22.404 3.352 ( 10.144 -9.886 12.499) 18.890 3.626 ( 7.078 4.915 16.109) 18.269 3.730 ( 1.420 0.853 14.869) 14.961 4.322 ( -7.325 17.795 1.070) 19.273 4.740 ( -13.407 -14.611 2.638) 20.005 5.203 ( -1.471 1.183 7.260) 7.501 5.292 ( -0.954 -6.448 6.407) 9.140 5.577 ( -0.979 8.120 7.219) 10.909 5.659 ( 3.983 3.941 12.888) 14.054 5.808 ( 2.984 0.019 12.233) 12.592 5.879 ( -6.650 -8.353 12.195) 16.208 6.209 ( 2.518 19.707 22.373) 29.921 6.555 ( 0.106 -3.480 23.680) 23.935 6.684 ( 11.994 -5.636 10.874) 17.143 6.745 ( 3.174 -4.045 6.321) 8.148 7.096 ( 5.406 5.329 1.344) 7.709 7.216 ( -1.688 -6.014 6.078) 8.715 7.563 ( -0.112 8.594 4.092) 9.519 7.760 ( 6.240 -8.637 3.589) 11.244 8.016 ( 5.948 1.373 13.522) 14.836 8.097 ( 4.973 -4.958 24.340) 25.333 8.337 ( 1.830 0.026 13.791) 13.912 8.392 ( 2.060 -5.061 13.990) 15.020 8.740 ( -4.160 1.853 19.529) 20.053 8.766 ( -5.489 -0.519 19.598) 20.359 9.061 ( -9.120 8.108 -2.929) 12.550 9.147 ( -6.336 3.417 -2.960) 7.783 9.254 ( -3.019 -2.573 6.180) 7.344 9.326 ( -5.080 -6.490 5.085) 9.684 9.577 ( 0.912 -0.413 4.108) 4.228 9.603 ( 1.564 -2.529 0.185) 2.980 10.555 ( -3.134 1.799 1.142) 3.790 10.611 ( -3.840 -2.785 3.756) 6.051 10.856 ( 3.136 4.275 1.246) 5.447 10.947 ( 5.411 -4.116 -0.329) 6.806 11.444 ( -3.401 6.726 -0.061) 7.537 11.627 ( -4.313 -10.112 -2.315) 11.235 12.656 ( -1.494 2.502 7.827) 8.352 12.680 ( -1.426 0.265 8.204) 8.331 13.207 ( 0.990 3.637 1.959) 4.248 13.260 ( 0.630 -1.096 0.829) 1.512 13.413 ( -1.280 3.356 -12.085) 12.607 13.448 ( -1.396 0.485 -11.346) 11.442 14.150 ( -1.138 2.520 10.262) 10.628 14.221 ( -2.178 -3.820 9.732) 10.680 15.650 ( 4.996 1.008 -1.311) 5.263 15.684 ( 3.800 -1.926 -1.047) 4.387 15.920 ( 3.804 1.769 1.311) 4.395 15.964 ( 1.711 -2.206 -0.052) 2.792 16.371 ( 3.830 1.139 -6.636) 7.746 16.391 ( 3.546 -0.677 -6.612) 7.533 16.947 ( -5.458 3.940 -0.601) 6.758 17.048 ( -5.953 -4.880 -3.232) 8.349 17.354 ( -0.994 0.758 -5.470) 5.611 17.375 ( 0.115 -0.739 -5.266) 5.319 17.609 ( 2.383 2.641 -1.319) 3.794 17.651 ( 1.250 -0.879 -2.020) 2.533 18.167 ( 0.878 1.681 -3.689) 4.148 18.227 ( 2.069 -3.747 -3.310) 5.411 18.445 ( -2.739 4.515 -0.687) 5.325 18.545 ( -2.552 -4.453 -1.500) 5.347 22.155 ( 0.971 0.835 9.936) 10.019 22.176 ( 1.294 -1.078 9.924) 10.066 22.344 ( -1.492 4.928 8.393) 9.846 22.478 ( -3.292 -7.228 5.541) 9.684 27.088 ( -0.624 0.871 -1.969) 2.241 27.116 ( -0.309 -1.504 -1.960) 2.490 27.170 ( -0.408 1.969 -0.821) 2.172 27.210 ( -0.495 -1.597 -1.275) 2.102 36.138 ( 2.805 5.235 -5.391) 8.021 36.227 ( 3.625 -2.312 -6.842) 8.081 36.837 ( 1.226 20.365 -18.791) 27.737 37.259 ( -3.183 -17.610 -22.722) 28.923 38.023 ( 6.730 3.611 -9.415) 12.124 38.118 ( 7.264 -5.369 -8.749) 12.575 39.050 ( -1.719 13.671 -20.054) 24.331 39.324 ( -4.305 -11.021 -23.006) 25.870 ======================= Grid point 156 (59/96) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( 15.928 9.347 12.634) 22.376 3.591 ( 11.799 -7.852 7.819) 16.186 3.753 ( 1.070 10.092 10.811) 14.828 3.823 ( 11.009 1.725 14.645) 18.403 4.147 ( -10.120 7.402 3.579) 13.039 4.410 ( -17.380 -12.460 5.527) 22.088 5.025 ( -10.695 5.388 14.995) 19.190 5.130 ( -12.220 -3.888 14.836) 19.610 5.526 ( -3.974 -2.167 7.512) 8.771 5.594 ( -8.626 -7.429 6.082) 12.907 5.942 ( 13.228 6.567 2.441) 14.969 6.013 ( 10.578 0.181 4.121) 11.353 6.429 ( 16.311 13.767 34.551) 40.612 6.620 ( 5.317 0.258 14.752) 15.683 6.859 ( 7.009 1.427 2.709) 7.649 6.894 ( 7.548 -2.440 15.131) 17.085 7.112 ( -5.489 1.081 8.395) 10.089 7.250 ( 3.934 -9.575 7.003) 12.498 7.572 ( 3.518 12.473 1.967) 13.108 7.863 ( 1.702 -11.086 -1.718) 11.347 8.142 ( 0.520 -0.671 14.020) 14.045 8.217 ( 1.307 -5.822 23.033) 23.793 8.345 ( 2.696 -1.455 23.296) 23.496 8.365 ( 0.048 -2.780 23.797) 23.959 8.644 ( -2.396 3.844 15.411) 16.063 8.715 ( 0.027 -1.701 12.072) 12.191 8.839 ( -10.520 7.850 2.312) 13.328 8.950 ( -11.541 -0.638 0.647) 11.577 9.160 ( -5.048 -0.896 6.886) 8.585 9.201 ( -6.518 -3.865 7.540) 10.690 9.624 ( 3.136 -0.683 -4.638) 5.640 9.646 ( 2.273 -2.587 -6.679) 7.514 10.491 ( -2.415 0.822 2.363) 3.477 10.527 ( -3.774 -2.155 3.789) 5.766 10.952 ( 5.811 6.484 -1.410) 8.820 11.063 ( 4.700 -2.854 -4.025) 6.815 11.361 ( -3.508 3.681 3.528) 6.189 11.508 ( -6.772 -8.812 0.027) 11.113 12.624 ( -1.229 2.064 9.105) 9.416 12.643 ( -1.864 0.377 9.186) 9.381 13.235 ( 1.672 3.021 0.730) 3.529 13.274 ( 0.522 -0.275 0.380) 0.702 13.384 ( -1.139 2.502 -10.095) 10.462 13.412 ( -1.845 0.275 -9.527) 9.708 14.130 ( -0.478 1.690 10.974) 11.114 14.171 ( -2.250 -1.952 11.239) 11.627 15.743 ( 3.375 -0.441 -0.641) 3.463 15.764 ( 2.891 -2.240 -0.633) 3.712 16.007 ( 3.619 0.846 -2.208) 4.323 16.016 ( 2.997 -0.005 -2.394) 3.836 16.488 ( 7.223 0.395 -4.750) 8.654 16.496 ( 6.158 -0.350 -4.572) 7.678 16.819 ( -6.434 3.047 -1.797) 7.342 16.896 ( -8.340 -3.508 -3.789) 9.809 17.323 ( -1.401 0.438 -5.315) 5.514 17.352 ( -1.974 -1.715 -5.993) 6.539 17.665 ( 2.443 1.684 -3.697) 4.741 17.683 ( 1.396 0.219 -3.706) 3.967 18.203 ( 2.663 3.314 -1.956) 4.679 18.288 ( 3.656 -4.313 -2.646) 6.243 18.369 ( -4.206 4.641 -0.854) 6.321 18.473 ( -4.216 -4.649 -1.897) 6.556 22.183 ( 1.700 1.153 9.792) 10.005 22.211 ( 1.763 -1.244 9.563) 9.804 22.308 ( -1.499 3.082 9.270) 9.883 22.395 ( -4.276 -4.666 7.617) 9.903 27.078 ( -0.226 1.155 -2.031) 2.347 27.100 ( -1.022 -0.372 -1.898) 2.187 27.168 ( 0.285 0.665 -1.065) 1.287 27.196 ( -0.824 -1.420 -1.141) 1.999 36.212 ( 3.969 6.565 -6.487) 10.047 36.291 ( 1.715 0.959 -7.830) 8.072 36.891 ( 4.290 9.371 -19.087) 21.692 37.158 ( -6.360 -13.234 -22.083) 26.519 38.201 ( 9.113 3.055 -11.983) 15.361 38.283 ( 6.978 -4.514 -12.648) 15.134 39.017 ( -0.708 9.385 -19.241) 21.420 39.201 ( -7.132 -7.278 -21.340) 23.648 ======================= Grid point 157 (60/96) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.685 ( -8.335 8.280 7.142) 13.749 3.685 ( 8.335 8.280 7.142) 13.749 3.866 ( -14.096 5.144 6.745) 16.452 3.866 ( 14.096 5.144 6.745) 16.452 4.085 ( -13.167 -7.886 9.788) 18.204 4.085 ( 13.167 -7.886 9.788) 18.204 4.933 ( -3.664 -0.335 18.362) 18.727 4.933 ( 3.664 -0.335 18.362) 18.727 5.484 ( -1.480 -6.023 8.077) 10.183 5.484 ( 1.480 -6.023 8.077) 10.183 6.118 ( -2.206 5.891 3.869) 7.385 6.118 ( 2.206 5.891 3.869) 7.385 6.711 ( -1.503 0.984 10.117) 10.275 6.711 ( 1.503 0.984 10.117) 10.275 6.909 ( -9.703 12.350 17.002) 23.146 6.909 ( 9.703 12.350 17.002) 23.146 7.171 ( -12.027 -10.504 12.644) 20.368 7.171 ( 12.027 -10.504 12.644) 20.368 7.767 ( -11.784 4.641 -3.121) 13.044 7.767 ( 11.784 4.641 -3.121) 13.044 8.089 ( -4.164 -11.148 17.784) 21.398 8.089 ( 4.164 -11.148 17.784) 21.398 8.484 ( -0.621 -0.923 31.033) 31.053 8.484 ( 0.621 -0.923 31.033) 31.053 8.656 ( -4.793 4.050 13.370) 14.769 8.656 ( 4.793 4.050 13.370) 14.769 8.742 ( -5.058 0.469 0.359) 5.093 8.742 ( 5.058 0.469 0.359) 5.093 9.109 ( -1.178 -1.989 5.508) 5.974 9.109 ( 1.178 -1.989 5.508) 5.974 9.669 ( -0.589 -1.549 -8.369) 8.532 9.669 ( 0.589 -1.549 -8.369) 8.532 10.474 ( -0.968 -0.562 2.645) 2.872 10.474 ( 0.968 -0.562 2.645) 2.872 11.070 ( -4.303 5.055 -4.359) 7.941 11.070 ( 4.303 5.055 -4.359) 7.941 11.373 ( -5.040 -5.566 3.939) 8.480 11.373 ( 5.040 -5.566 3.939) 8.480 12.616 ( -0.521 1.116 9.674) 9.752 12.616 ( 0.521 1.116 9.674) 9.752 13.268 ( -1.188 1.720 -0.065) 2.092 13.268 ( 1.188 1.720 -0.065) 2.092 13.381 ( -0.923 0.813 -8.723) 8.810 13.381 ( 0.923 0.813 -8.723) 8.810 14.136 ( -1.049 0.104 11.578) 11.626 14.136 ( 1.049 0.104 11.578) 11.626 15.786 ( -0.631 -1.704 -0.201) 1.828 15.786 ( 0.631 -1.704 -0.201) 1.828 16.051 ( -0.292 0.697 -3.632) 3.710 16.051 ( 0.292 0.697 -3.632) 3.710 16.607 ( -1.069 -0.584 -2.599) 2.870 16.607 ( 1.069 -0.584 -2.599) 2.870 16.738 ( -3.438 0.672 -4.719) 5.877 16.738 ( 3.438 0.672 -4.719) 5.877 17.317 ( -0.950 -1.263 -5.525) 5.747 17.317 ( 0.950 -1.263 -5.525) 5.747 17.695 ( -0.376 1.008 -4.503) 4.630 17.695 ( 0.376 1.008 -4.503) 4.630 18.275 ( -4.106 4.296 -1.313) 6.086 18.275 ( 4.106 4.296 -1.313) 6.086 18.379 ( -4.530 -4.548 -2.134) 6.764 18.379 ( 4.530 -4.548 -2.134) 6.764 22.219 ( -1.305 0.966 9.381) 9.520 22.219 ( 1.305 0.966 9.381) 9.520 22.317 ( -2.731 -1.618 9.302) 9.829 22.317 ( 2.731 -1.618 9.302) 9.829 27.082 ( -0.576 0.794 -1.987) 2.216 27.082 ( 0.576 0.794 -1.987) 2.216 27.179 ( -0.723 -0.717 -1.112) 1.508 27.179 ( 0.723 -0.717 -1.112) 1.508 36.283 ( -2.335 5.639 -7.637) 9.777 36.283 ( 2.335 5.639 -7.637) 9.777 37.013 ( -6.990 -4.052 -20.354) 21.899 37.013 ( 6.990 -4.052 -20.354) 21.899 38.338 ( -2.570 -0.293 -14.188) 14.422 38.338 ( 2.570 -0.293 -14.188) 14.422 39.060 ( -5.228 0.366 -19.469) 20.162 39.060 ( 5.228 0.366 -19.469) 20.162 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.369 ( 0.000 0.000 2.159) 2.159 3.615 ( 0.000 0.000 32.408) 32.408 3.642 ( 0.000 0.000 14.692) 14.692 3.833 ( 0.000 0.000 0.218) 0.218 4.302 ( 0.000 0.000 9.922) 9.922 5.015 ( 0.000 0.000 -0.211) 0.211 5.163 ( 0.000 0.000 -5.092) 5.092 5.506 ( 0.000 0.000 9.481) 9.481 5.703 ( 0.000 0.000 10.314) 10.314 5.794 ( 0.000 0.000 -5.966) 5.966 5.936 ( 0.000 0.000 -7.424) 7.424 5.960 ( 0.000 0.000 0.069) 0.069 6.140 ( 0.000 0.000 37.474) 37.474 6.713 ( 0.000 0.000 -0.015) 0.015 6.714 ( 0.000 0.000 0.716) 0.716 7.003 ( 0.000 0.000 12.212) 12.212 7.390 ( 0.000 0.000 -2.283) 2.283 7.413 ( 0.000 0.000 7.346) 7.346 7.681 ( 0.000 0.000 14.879) 14.879 7.908 ( 0.000 0.000 7.451) 7.451 7.989 ( 0.000 0.000 8.584) 8.584 8.527 ( 0.000 0.000 -13.648) 13.648 8.646 ( 0.000 0.000 -7.341) 7.341 8.795 ( 0.000 0.000 27.917) 27.917 9.088 ( 0.000 0.000 20.798) 20.798 9.124 ( 0.000 0.000 22.976) 22.976 9.213 ( 0.000 0.000 14.670) 14.670 9.276 ( 0.000 0.000 -1.844) 1.844 9.522 ( 0.000 0.000 17.452) 17.452 9.537 ( 0.000 0.000 8.957) 8.957 9.776 ( 0.000 0.000 11.819) 11.819 9.841 ( 0.000 0.000 6.404) 6.404 10.335 ( 0.000 0.000 -7.605) 7.605 10.676 ( 0.000 0.000 1.405) 1.405 11.045 ( 0.000 0.000 9.690) 9.690 11.090 ( 0.000 0.000 -5.682) 5.682 11.228 ( 0.000 0.000 3.002) 3.002 11.745 ( 0.000 0.000 -18.433) 18.433 12.674 ( 0.000 0.000 7.188) 7.188 12.767 ( 0.000 0.000 4.676) 4.676 13.124 ( 0.000 0.000 2.744) 2.744 13.125 ( 0.000 0.000 -6.036) 6.036 13.237 ( 0.000 0.000 -1.221) 1.221 13.243 ( 0.000 0.000 -6.643) 6.643 14.342 ( 0.000 0.000 8.623) 8.623 14.537 ( 0.000 0.000 4.930) 4.930 15.529 ( 0.000 0.000 0.948) 0.948 15.672 ( 0.000 0.000 0.100) 0.100 15.986 ( 0.000 0.000 8.142) 8.142 16.101 ( 0.000 0.000 0.976) 0.976 16.124 ( 0.000 0.000 -6.039) 6.039 16.244 ( 0.000 0.000 -1.523) 1.523 16.929 ( 0.000 0.000 -1.933) 1.933 17.114 ( 0.000 0.000 -6.728) 6.728 17.279 ( 0.000 0.000 -3.830) 3.830 17.301 ( 0.000 0.000 -4.963) 4.963 17.476 ( 0.000 0.000 -1.146) 1.146 17.540 ( 0.000 0.000 -4.600) 4.600 18.104 ( 0.000 0.000 0.637) 0.637 18.280 ( 0.000 0.000 -1.544) 1.544 18.346 ( 0.000 0.000 -1.150) 1.150 18.592 ( 0.000 0.000 -5.117) 5.117 22.314 ( 0.000 0.000 7.996) 7.996 22.370 ( 0.000 0.000 7.504) 7.504 22.422 ( 0.000 0.000 6.767) 6.767 22.709 ( 0.000 0.000 -3.699) 3.699 27.082 ( 0.000 0.000 -0.005) 0.005 27.126 ( 0.000 0.000 -0.384) 0.384 27.128 ( 0.000 0.000 -1.033) 1.033 27.197 ( 0.000 0.000 -2.147) 2.147 35.972 ( 0.000 0.000 -2.367) 2.367 35.997 ( 0.000 0.000 1.037) 1.037 36.103 ( 0.000 0.000 -4.914) 4.914 37.181 ( 0.000 0.000 -28.967) 28.967 37.714 ( 0.000 0.000 -1.673) 1.673 38.233 ( 0.000 0.000 -0.798) 0.798 38.261 ( 0.000 0.000 -14.099) 14.099 39.150 ( 0.000 0.000 -22.389) 22.389 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( -0.638 0.000 4.978) 5.018 3.573 ( -4.768 0.000 9.301) 10.452 3.683 ( 6.594 0.000 26.612) 27.417 3.882 ( 4.150 0.000 4.619) 6.210 4.395 ( 5.802 0.000 9.501) 11.132 4.806 ( -12.733 0.000 -1.570) 12.829 5.316 ( 5.237 0.000 -4.160) 6.688 5.539 ( -4.885 0.000 9.416) 10.608 5.542 ( -2.215 0.000 0.907) 2.393 5.708 ( -0.311 0.000 6.718) 6.725 5.974 ( 1.465 0.000 -0.315) 1.498 6.085 ( 5.140 0.000 1.204) 5.280 6.291 ( 10.848 0.000 29.394) 31.332 6.653 ( -3.741 0.000 4.225) 5.643 6.737 ( 1.645 0.000 -2.495) 2.988 7.109 ( 7.502 0.000 8.316) 11.200 7.256 ( -2.307 0.000 15.088) 15.264 7.380 ( -1.367 0.000 -3.016) 3.312 7.785 ( -3.413 0.000 9.680) 10.264 7.930 ( 13.584 0.000 6.654) 15.126 8.154 ( 7.077 0.000 7.529) 10.332 8.459 ( -6.662 0.000 -14.412) 15.877 8.695 ( 4.252 0.000 -5.850) 7.232 8.753 ( -3.014 0.000 24.127) 24.314 9.024 ( -4.859 0.000 22.820) 23.331 9.113 ( -0.067 0.000 19.683) 19.684 9.221 ( -4.557 0.000 6.268) 7.749 9.224 ( 0.438 0.000 17.935) 17.940 9.487 ( -1.901 0.000 6.247) 6.530 9.575 ( 1.994 0.000 13.533) 13.679 9.676 ( -9.077 0.000 9.919) 13.445 9.823 ( -1.929 0.000 7.254) 7.506 10.406 ( 5.393 0.000 -5.598) 7.773 10.642 ( -1.911 0.000 1.303) 2.313 10.892 ( -10.598 0.000 3.244) 11.083 11.122 ( -0.645 0.000 0.255) 0.694 11.272 ( 3.999 0.000 1.582) 4.301 11.710 ( -3.240 0.000 -16.273) 16.592 12.674 ( -0.014 0.000 6.951) 6.951 12.749 ( -1.558 0.000 4.790) 5.037 13.134 ( 0.920 0.000 2.108) 2.300 13.134 ( 0.802 0.000 -5.830) 5.885 13.254 ( 1.078 0.000 -5.350) 5.458 13.254 ( 1.442 0.000 -0.839) 1.669 14.314 ( -2.178 0.000 8.339) 8.619 14.485 ( -4.464 0.000 5.228) 6.874 15.625 ( 8.185 0.000 0.596) 8.207 15.710 ( 3.530 0.000 0.056) 3.530 16.012 ( 1.418 0.000 3.962) 4.208 16.037 ( -2.661 0.000 2.048) 3.358 16.223 ( 6.682 0.000 -3.414) 7.504 16.299 ( 4.922 0.000 -1.754) 5.225 16.880 ( -4.655 0.000 -2.255) 5.172 17.055 ( -5.822 0.000 -5.926) 8.307 17.281 ( 0.452 0.000 -3.938) 3.963 17.314 ( 1.025 0.000 -4.828) 4.936 17.474 ( -0.082 0.000 -1.836) 1.838 17.527 ( -0.965 0.000 -4.711) 4.809 18.107 ( 0.323 0.000 0.621) 0.700 18.300 ( 1.817 0.000 -1.845) 2.590 18.313 ( -2.996 0.000 -0.994) 3.156 18.568 ( -2.251 0.000 -5.003) 5.486 22.320 ( 0.597 0.000 7.845) 7.868 22.390 ( 1.818 0.000 7.358) 7.579 22.415 ( -0.667 0.000 6.807) 6.840 22.675 ( -3.043 0.000 -1.967) 3.624 27.069 ( -1.052 0.000 -0.097) 1.056 27.091 ( -1.913 0.000 -0.516) 1.982 27.150 ( 0.859 0.000 -0.775) 1.157 27.196 ( -0.161 0.000 -1.941) 1.947 35.975 ( 0.284 0.000 -2.188) 2.207 35.990 ( -0.295 0.000 0.510) 0.589 36.215 ( 9.677 0.000 -7.548) 12.272 37.124 ( -5.371 0.000 -27.618) 28.135 37.785 ( 6.467 0.000 -3.041) 7.147 38.249 ( -1.241 0.000 -13.695) 13.751 38.292 ( 5.625 0.000 -2.653) 6.219 39.095 ( -5.248 0.000 -21.441) 22.074 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( 0.969 0.000 5.662) 5.745 3.490 ( -3.363 0.000 3.106) 4.578 3.871 ( 10.583 0.000 15.759) 18.983 3.979 ( 4.872 0.000 5.683) 7.485 4.426 ( -3.729 0.000 13.898) 14.390 4.527 ( -13.309 0.000 5.224) 14.298 5.377 ( 4.014 0.000 -0.824) 4.098 5.422 ( -3.558 0.000 -0.786) 3.644 5.556 ( 2.750 0.000 8.583) 9.012 5.764 ( -0.567 0.000 9.108) 9.126 6.088 ( 7.301 0.000 5.289) 9.016 6.091 ( -2.698 0.000 7.342) 7.822 6.315 ( -3.896 0.000 0.035) 3.896 6.709 ( -5.862 0.000 -4.313) 7.278 6.802 ( 16.377 0.000 23.082) 28.302 7.302 ( -6.586 0.000 -1.382) 6.729 7.302 ( 15.457 0.000 11.338) 19.169 7.437 ( 14.463 0.000 8.000) 16.528 7.827 ( 4.925 0.000 12.021) 12.991 8.117 ( 4.091 0.000 0.273) 4.100 8.142 ( -9.169 0.000 6.662) 11.334 8.243 ( -13.876 0.000 -11.526) 18.039 8.743 ( 2.704 0.000 16.266) 16.490 8.783 ( 2.992 0.000 0.574) 3.046 8.950 ( -0.295 0.000 19.077) 19.079 9.155 ( 3.191 0.000 16.130) 16.443 9.155 ( -0.366 0.000 14.718) 14.723 9.217 ( -0.602 0.000 21.134) 21.142 9.428 ( -13.463 0.000 8.354) 15.845 9.433 ( -3.760 0.000 16.346) 16.773 9.618 ( 2.491 0.000 1.127) 2.734 9.765 ( -3.429 0.000 6.236) 7.116 10.455 ( -0.687 0.000 -1.856) 1.979 10.654 ( -11.105 0.000 0.820) 11.135 10.703 ( 8.192 0.000 -0.148) 8.194 11.053 ( -5.736 0.000 0.764) 5.786 11.378 ( 5.791 0.000 -1.575) 6.001 11.620 ( -5.221 0.000 -11.259) 12.411 12.674 ( 0.082 0.000 6.425) 6.425 12.712 ( -1.774 0.000 5.224) 5.517 13.152 ( 0.729 0.000 -5.042) 5.095 13.154 ( 0.770 0.000 -0.367) 0.853 13.282 ( 1.486 0.000 -2.533) 2.937 13.288 ( 1.467 0.000 0.481) 1.544 14.277 ( -0.815 0.000 7.504) 7.548 14.380 ( -5.052 0.000 5.765) 7.665 15.791 ( 5.727 0.000 1.623) 5.953 15.829 ( 8.471 0.000 -0.936) 8.523 15.971 ( -3.078 0.000 1.114) 3.274 16.034 ( -0.572 0.000 2.483) 2.548 16.396 ( 9.355 0.000 -3.068) 9.845 16.435 ( 8.267 0.000 -1.749) 8.450 16.748 ( -7.601 0.000 -3.118) 8.215 16.881 ( -10.370 0.000 -4.092) 11.148 17.300 ( 1.261 0.000 -3.852) 4.053 17.331 ( 0.327 0.000 -4.054) 4.067 17.478 ( 0.488 0.000 -3.778) 3.810 17.508 ( -0.842 0.000 -5.067) 5.137 18.121 ( 1.193 0.000 0.519) 1.301 18.236 ( -4.009 0.000 -0.507) 4.041 18.351 ( 3.040 0.000 -2.693) 4.061 18.504 ( -3.697 0.000 -4.588) 5.892 22.339 ( 1.190 0.000 7.541) 7.634 22.395 ( -1.210 0.000 6.944) 7.049 22.441 ( 3.026 0.000 6.622) 7.280 22.597 ( -4.150 0.000 1.670) 4.474 27.046 ( -0.961 0.000 -0.190) 0.979 27.054 ( -1.454 0.000 -0.293) 1.483 27.165 ( 0.661 0.000 -0.908) 1.123 27.189 ( -0.437 0.000 -1.550) 1.610 35.982 ( 0.285 0.000 -1.675) 1.699 35.987 ( -0.036 0.000 -0.139) 0.143 36.462 ( 13.159 0.000 -13.503) 18.854 36.965 ( -9.678 0.000 -24.091) 25.962 37.950 ( 8.426 0.000 -6.265) 10.500 38.203 ( -3.320 0.000 -12.252) 12.694 38.461 ( 10.454 0.000 -7.663) 12.962 38.937 ( -9.780 0.000 -18.581) 20.998 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( -3.851 0.000 2.202) 4.437 3.415 ( 3.851 0.000 2.202) 4.437 4.041 ( -2.296 0.000 2.905) 3.703 4.041 ( 2.296 0.000 2.905) 3.703 4.341 ( -1.170 0.000 18.840) 18.876 4.341 ( 1.170 0.000 18.840) 18.876 5.420 ( -1.122 0.000 0.790) 1.372 5.420 ( 1.122 0.000 0.790) 1.372 5.665 ( -7.665 0.000 8.459) 11.415 5.665 ( 7.665 0.000 8.459) 11.415 6.063 ( -1.806 0.000 8.343) 8.536 6.063 ( 1.806 0.000 8.343) 8.536 6.496 ( -13.501 0.000 -3.730) 14.007 6.496 ( 13.501 0.000 -3.730) 14.007 7.109 ( -12.047 0.000 8.757) 14.894 7.109 ( 12.047 0.000 8.757) 14.894 7.729 ( -18.164 0.000 10.348) 20.905 7.729 ( 18.164 0.000 10.348) 20.905 7.769 ( -19.806 0.000 11.269) 22.787 7.769 ( 19.806 0.000 11.269) 22.787 8.127 ( -1.618 0.000 -8.285) 8.441 8.127 ( 1.618 0.000 -8.285) 8.441 8.798 ( -1.387 0.000 10.239) 10.332 8.798 ( 1.387 0.000 10.239) 10.332 9.057 ( -9.314 0.000 17.620) 19.930 9.057 ( 9.314 0.000 17.620) 19.930 9.211 ( -5.203 0.000 6.994) 8.717 9.211 ( 5.203 0.000 6.994) 8.717 9.323 ( -6.413 0.000 23.027) 23.904 9.323 ( 6.413 0.000 23.027) 23.904 9.686 ( -3.928 0.000 2.018) 4.416 9.686 ( 3.928 0.000 2.018) 4.416 10.481 ( -4.665 0.000 -1.433) 4.880 10.481 ( 4.665 0.000 -1.433) 4.880 10.896 ( -9.062 0.000 0.583) 9.081 10.896 ( 9.062 0.000 0.583) 9.081 11.502 ( -5.990 0.000 -5.908) 8.413 11.502 ( 5.990 0.000 -5.908) 8.413 12.683 ( -0.890 0.000 5.834) 5.902 12.683 ( 0.890 0.000 5.834) 5.902 13.161 ( -0.092 0.000 -3.278) 3.279 13.161 ( 0.092 0.000 -3.278) 3.279 13.303 ( -0.189 0.000 0.158) 0.247 13.303 ( 0.189 0.000 0.158) 0.247 14.296 ( -2.678 0.000 6.495) 7.025 14.296 ( 2.678 0.000 6.495) 7.025 15.895 ( -4.388 0.000 1.664) 4.693 15.895 ( 4.388 0.000 1.664) 4.693 15.978 ( -5.060 0.000 0.266) 5.067 15.978 ( 5.060 0.000 0.266) 5.067 16.579 ( -8.429 0.000 -4.064) 9.358 16.579 ( 8.429 0.000 -4.064) 9.358 16.648 ( -11.466 0.000 -1.972) 11.635 16.648 ( 11.466 0.000 -1.972) 11.635 17.324 ( -0.867 0.000 -3.586) 3.690 17.324 ( 0.867 0.000 -3.586) 3.690 17.492 ( -0.732 0.000 -5.125) 5.177 17.492 ( 0.732 0.000 -5.125) 5.177 18.162 ( -2.849 0.000 0.123) 2.852 18.162 ( 2.849 0.000 0.123) 2.852 18.424 ( -3.826 0.000 -3.760) 5.364 18.424 ( 3.826 0.000 -3.760) 5.364 22.367 ( -1.423 0.000 7.205) 7.344 22.367 ( 1.423 0.000 7.205) 7.344 22.513 ( -3.828 0.000 4.816) 6.152 22.513 ( 3.828 0.000 4.816) 6.152 27.037 ( -0.166 0.000 -0.210) 0.268 27.037 ( 0.166 0.000 -0.210) 0.268 27.178 ( -0.598 0.000 -1.182) 1.325 27.178 ( 0.598 0.000 -1.182) 1.325 35.986 ( -0.097 0.000 -0.925) 0.930 35.986 ( 0.097 0.000 -0.925) 0.930 36.732 ( -12.458 0.000 -19.262) 22.940 36.732 ( 12.458 0.000 -19.262) 22.940 38.105 ( -6.201 0.000 -9.637) 11.459 38.105 ( 6.201 0.000 -9.637) 11.459 38.704 ( -12.154 0.000 -13.767) 18.364 38.704 ( 12.154 0.000 -13.767) 18.364 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( 0.000 -2.243 20.284) 20.407 3.596 ( 0.000 -6.139 0.959) 6.213 3.625 ( 0.000 18.135 11.646) 21.553 3.817 ( 0.000 2.673 19.484) 19.666 4.294 ( 0.000 -0.832 8.843) 8.882 5.033 ( 0.000 0.109 -0.821) 0.828 5.161 ( 0.000 -0.293 -4.781) 4.790 5.562 ( 0.000 -11.678 -7.720) 13.999 5.595 ( 0.000 2.747 8.513) 8.946 5.815 ( 0.000 -3.715 -0.206) 3.721 5.883 ( 0.000 10.625 8.577) 13.655 6.130 ( 0.000 6.748 -3.410) 7.560 6.283 ( 0.000 13.151 32.421) 34.986 6.603 ( 0.000 -2.143 2.565) 3.343 6.860 ( 0.000 5.357 -0.187) 5.360 6.944 ( 0.000 -5.092 14.312) 15.191 7.319 ( 0.000 -4.230 0.359) 4.246 7.356 ( 0.000 -4.472 11.178) 12.039 7.728 ( 0.000 2.377 10.494) 10.760 7.892 ( 0.000 -1.951 6.435) 6.724 8.019 ( 0.000 3.103 8.801) 9.333 8.565 ( 0.000 2.921 -10.594) 10.989 8.608 ( 0.000 -5.047 -3.509) 6.147 8.732 ( 0.000 -5.470 26.725) 27.279 8.983 ( 0.000 -5.815 17.152) 18.111 9.012 ( 0.000 -8.028 4.583) 9.244 9.222 ( 0.000 5.573 21.311) 22.028 9.374 ( 0.000 0.098 -6.272) 6.273 9.505 ( 0.000 -2.646 9.041) 9.421 9.508 ( 0.000 0.200 26.980) 26.981 9.790 ( 0.000 0.824 12.123) 12.151 9.823 ( 0.000 -1.314 7.720) 7.831 10.389 ( 0.000 4.853 -6.825) 8.375 10.690 ( 0.000 0.513 0.706) 0.873 11.015 ( 0.000 -4.269 0.282) 4.278 11.017 ( 0.000 -2.350 9.171) 9.468 11.311 ( 0.000 5.397 -1.154) 5.519 11.684 ( 0.000 -5.104 -14.515) 15.386 12.726 ( 0.000 4.032 6.094) 7.307 12.803 ( 0.000 2.548 5.072) 5.676 13.131 ( 0.000 1.496 -5.981) 6.165 13.171 ( 0.000 3.175 0.929) 3.308 13.199 ( 0.000 -0.873 -5.546) 5.614 13.293 ( 0.000 1.755 -3.102) 3.564 14.336 ( 0.000 -0.329 8.033) 8.040 14.491 ( 0.000 -3.847 5.126) 6.409 15.543 ( 0.000 1.218 0.841) 1.480 15.658 ( 0.000 -1.186 0.081) 1.189 15.988 ( 0.000 0.205 7.843) 7.845 16.079 ( 0.000 -1.915 2.453) 3.112 16.138 ( 0.000 1.232 -6.118) 6.241 16.231 ( 0.000 -1.055 -2.933) 3.117 16.935 ( 0.000 0.531 -2.880) 2.929 17.079 ( 0.000 -2.909 -7.163) 7.731 17.276 ( 0.000 -0.274 -3.999) 4.008 17.283 ( 0.000 -1.116 -4.400) 4.540 17.510 ( 0.000 2.737 -1.107) 2.953 17.570 ( 0.000 2.042 -4.079) 4.562 18.098 ( 0.000 -0.297 0.138) 0.328 18.238 ( 0.000 -3.479 -1.452) 3.770 18.381 ( 0.000 2.962 -0.803) 3.069 18.581 ( 0.000 -1.134 -4.049) 4.205 22.319 ( 0.000 0.407 7.966) 7.976 22.363 ( 0.000 -0.593 7.575) 7.598 22.438 ( 0.000 1.534 6.272) 6.457 22.668 ( 0.000 -3.517 -1.937) 4.015 27.073 ( 0.000 -0.535 -0.541) 0.761 27.110 ( 0.000 -1.330 -1.248) 1.824 27.140 ( 0.000 1.138 -0.008) 1.138 27.200 ( 0.000 0.038 -1.643) 1.643 35.981 ( 0.000 1.766 -0.307) 1.792 36.098 ( 0.000 -0.521 -4.756) 4.785 36.152 ( 0.000 12.384 -5.935) 13.733 37.080 ( 0.000 -8.762 -26.387) 27.803 37.754 ( 0.000 3.337 -2.314) 4.060 38.083 ( 0.000 -6.697 -3.495) 7.554 38.450 ( 0.000 10.270 -12.287) 16.014 39.089 ( 0.000 -5.544 -21.723) 22.419 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -2.439 -0.208 16.638) 16.817 3.593 ( 1.065 13.625 2.696) 13.930 3.685 ( 4.156 -0.986 10.534) 11.367 3.891 ( 5.767 3.173 16.292) 17.572 4.324 ( 2.058 -4.205 9.584) 10.667 4.873 ( -10.097 2.704 -0.890) 10.491 5.267 ( 2.789 -3.418 -3.829) 5.842 5.468 ( -6.591 -6.313 -3.145) 9.653 5.666 ( 1.494 -0.532 7.825) 7.984 5.687 ( 1.525 8.383 6.890) 10.958 5.976 ( 2.034 -0.128 2.462) 3.196 6.092 ( -3.457 -0.332 1.610) 3.828 6.403 ( 8.597 10.465 25.512) 28.884 6.675 ( 6.085 2.139 1.325) 6.585 6.765 ( -4.831 2.768 3.196) 6.420 7.056 ( 8.787 -3.313 10.063) 13.764 7.237 ( 0.522 -0.871 11.645) 11.690 7.433 ( 0.381 2.185 0.942) 2.410 7.727 ( -1.270 -4.539 13.731) 14.517 7.948 ( 9.161 0.941 2.269) 9.485 8.137 ( 5.719 -0.774 8.207) 10.034 8.494 ( -6.375 2.097 -10.624) 12.566 8.684 ( 5.241 -1.017 -3.545) 6.409 8.726 ( 0.285 -3.440 21.613) 21.887 8.937 ( -3.652 -6.179 19.590) 20.864 9.005 ( -0.219 -7.987 6.318) 10.186 9.186 ( -1.959 3.824 21.502) 21.927 9.334 ( -5.135 1.468 6.047) 8.068 9.465 ( -1.966 -1.658 8.085) 8.484 9.515 ( -0.581 -3.546 17.825) 18.184 9.704 ( -7.420 1.334 10.212) 12.693 9.796 ( -2.638 -2.181 7.748) 8.470 10.444 ( 3.915 3.469 -4.663) 7.007 10.661 ( -1.734 0.930 0.916) 2.171 10.893 ( -8.097 0.306 3.591) 8.863 11.058 ( 0.981 -4.261 2.151) 4.873 11.328 ( 1.552 3.955 -0.029) 4.248 11.655 ( -2.698 -4.637 -12.558) 13.656 12.721 ( -0.426 3.684 6.030) 7.079 12.789 ( -1.309 2.815 5.139) 6.004 13.140 ( 0.853 1.260 -5.278) 5.493 13.165 ( -0.038 1.891 -1.978) 2.737 13.228 ( 2.148 -0.024 -2.324) 3.165 13.295 ( 0.169 1.353 -2.866) 3.174 14.313 ( -1.797 0.049 7.794) 7.999 14.457 ( -3.074 -2.497 5.590) 6.851 15.626 ( 7.148 0.205 0.597) 7.176 15.698 ( 3.667 -0.991 0.046) 3.799 16.007 ( 1.155 -0.357 4.215) 4.385 16.029 ( -2.389 -0.698 2.458) 3.498 16.226 ( 6.508 0.336 -3.798) 7.543 16.288 ( 5.109 -0.885 -2.576) 5.789 16.877 ( -5.058 -0.001 -2.986) 5.874 17.026 ( -5.382 -2.637 -6.267) 8.671 17.260 ( -0.645 -1.233 -4.285) 4.505 17.298 ( 0.498 -1.059 -4.286) 4.443 17.510 ( 0.243 2.963 -2.023) 3.596 17.565 ( -0.323 2.391 -3.992) 4.665 18.106 ( 0.798 0.151 0.133) 0.823 18.260 ( 2.006 -3.294 -1.742) 4.232 18.349 ( -2.878 3.033 -0.706) 4.240 18.555 ( -2.438 -1.289 -3.984) 4.845 22.325 ( 0.630 0.453 7.804) 7.842 22.379 ( 1.318 -0.831 7.382) 7.544 22.433 ( -0.371 1.558 6.448) 6.644 22.639 ( -2.554 -3.053 -0.498) 4.011 27.056 ( -1.152 -0.503 -0.701) 1.439 27.115 ( -1.965 0.510 -0.364) 2.062 27.127 ( 1.114 -0.604 -0.912) 1.561 27.201 ( -0.088 0.069 -1.305) 1.310 35.990 ( 0.841 2.194 -0.580) 2.420 36.079 ( -0.888 4.616 -4.428) 6.458 36.255 ( 8.390 5.563 -8.323) 13.062 37.034 ( -4.429 -7.938 -25.436) 27.011 37.818 ( 5.753 2.739 -3.430) 7.237 38.116 ( 2.621 -6.270 -5.800) 8.934 38.461 ( 1.365 9.492 -11.367) 14.872 39.040 ( -4.615 -4.957 -20.801) 21.876 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 1.167 8.507 7.989) 11.728 3.599 ( -0.936 11.928 4.423) 12.756 3.809 ( 7.503 -3.582 8.831) 12.129 4.002 ( 3.612 0.265 5.040) 6.207 4.338 ( -0.544 -3.267 15.689) 16.035 4.639 ( -12.291 2.776 6.120) 14.009 5.220 ( -2.101 -5.831 3.767) 7.252 5.388 ( -3.626 -3.608 1.297) 5.277 5.690 ( 2.891 5.641 4.567) 7.812 5.790 ( 1.931 0.398 5.901) 6.222 5.963 ( 0.889 -4.972 7.927) 9.399 6.117 ( 3.129 -1.013 6.672) 7.439 6.407 ( -3.022 8.179 -3.631) 9.445 6.738 ( -3.870 1.570 -4.977) 6.497 6.894 ( 15.266 8.542 23.383) 29.202 7.254 ( 6.681 -1.244 6.270) 9.246 7.387 ( 13.537 -3.956 10.062) 17.324 7.412 ( 2.570 7.238 6.094) 9.805 7.763 ( 2.857 -6.630 13.907) 15.670 8.085 ( -1.480 -3.465 3.149) 4.910 8.155 ( -3.137 1.844 3.614) 5.129 8.297 ( -10.861 4.088 -13.506) 17.807 8.738 ( 3.165 0.345 15.341) 15.668 8.813 ( 4.025 1.472 2.696) 5.063 8.895 ( 1.840 -4.694 17.596) 18.304 9.036 ( 3.499 -7.807 12.565) 15.201 9.178 ( 1.498 0.554 20.851) 20.912 9.198 ( -6.484 -1.876 15.631) 17.026 9.395 ( -7.155 -2.779 13.302) 15.358 9.409 ( -9.596 -1.836 11.009) 14.719 9.601 ( 0.519 -0.819 3.139) 3.286 9.730 ( -3.353 -2.968 6.294) 7.725 10.472 ( -0.874 1.412 -1.111) 1.998 10.620 ( -6.041 -1.593 1.167) 6.355 10.792 ( 3.255 5.774 -0.796) 6.676 11.040 ( -3.192 -1.120 -0.071) 3.383 11.382 ( 3.736 0.566 -0.169) 3.783 11.578 ( -4.500 -3.537 -8.035) 9.865 12.714 ( -0.103 3.176 5.896) 6.698 12.754 ( -1.813 3.052 5.382) 6.447 13.161 ( 0.905 0.990 -4.654) 4.843 13.170 ( 0.336 1.309 -3.026) 3.314 13.272 ( 1.826 -0.345 -0.543) 1.936 13.299 ( 0.179 0.311 -1.833) 1.868 14.286 ( -0.314 0.917 7.294) 7.358 14.379 ( -3.955 -0.248 6.266) 7.414 15.775 ( 5.592 -1.257 1.680) 5.972 15.807 ( 6.498 -1.746 -0.203) 6.732 15.980 ( -1.700 0.620 0.836) 1.994 16.027 ( -0.289 -0.641 2.130) 2.243 16.393 ( 9.037 -0.205 -3.444) 9.673 16.425 ( 8.034 -0.803 -2.291) 8.392 16.744 ( -7.336 -0.099 -3.353) 8.066 16.862 ( -9.872 -1.777 -4.524) 11.004 17.255 ( 0.262 -2.728 -4.277) 5.080 17.293 ( -0.918 -2.526 -4.110) 4.911 17.526 ( 1.172 3.535 -3.718) 5.262 17.559 ( -0.283 3.149 -4.169) 5.232 18.133 ( 1.913 1.221 0.075) 2.271 18.269 ( -3.903 2.487 -0.725) 4.685 18.321 ( 3.140 -2.313 -2.157) 4.457 18.486 ( -3.988 -1.665 -3.725) 5.706 22.345 ( 1.205 0.511 7.449) 7.563 22.395 ( -0.460 -0.198 6.697) 6.716 22.443 ( 1.940 0.398 6.777) 7.061 22.573 ( -3.552 -2.047 2.574) 4.841 27.038 ( -0.470 -0.128 -0.692) 0.846 27.071 ( -1.985 0.638 -0.458) 2.134 27.151 ( 1.131 -0.653 -0.874) 1.571 27.192 ( -0.713 -0.092 -1.001) 1.233 36.013 ( 1.284 3.285 -1.393) 3.792 36.062 ( -0.900 5.316 -3.684) 6.530 36.467 ( 11.284 0.918 -13.205) 17.394 36.900 ( -8.266 -5.793 -22.491) 24.652 37.966 ( 7.607 1.420 -6.455) 10.077 38.154 ( 0.076 -3.593 -9.893) 10.526 38.532 ( 6.100 5.560 -10.509) 13.362 38.902 ( -8.444 -3.137 -18.082) 20.202 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -3.589 11.596 3.600) 12.661 3.549 ( 3.589 11.596 3.600) 12.661 3.968 ( -6.608 -4.351 2.906) 8.429 3.968 ( 6.608 -4.351 2.906) 8.429 4.407 ( -8.505 2.108 15.871) 18.129 4.407 ( 8.505 2.108 15.871) 18.129 5.273 ( -5.970 -6.748 6.167) 10.918 5.273 ( 5.970 -6.748 6.167) 10.918 5.765 ( -3.221 0.402 6.222) 7.017 5.765 ( 3.221 0.402 6.222) 7.017 6.046 ( -6.268 2.553 6.524) 9.401 6.046 ( 6.268 2.553 6.524) 9.401 6.550 ( -12.144 3.525 -6.555) 14.244 6.550 ( 12.145 3.525 -6.555) 14.244 7.168 ( -10.206 5.551 11.383) 16.265 7.168 ( 10.206 5.551 11.383) 16.265 7.664 ( -11.965 -5.363 9.710) 16.315 7.664 ( 11.965 -5.363 9.710) 16.316 7.771 ( -19.984 0.588 12.990) 23.842 7.771 ( 19.984 0.588 12.990) 23.842 8.162 ( -2.979 1.807 -8.643) 9.319 8.162 ( 2.979 1.807 -8.643) 9.319 8.820 ( -2.983 2.042 10.670) 11.266 8.820 ( 2.983 2.042 10.670) 11.266 9.034 ( -9.267 -2.204 16.347) 18.919 9.034 ( 9.267 -2.204 16.347) 18.919 9.157 ( -8.839 -4.706 11.142) 14.981 9.157 ( 8.839 -4.706 11.142) 14.981 9.274 ( -6.434 -3.390 17.615) 19.058 9.274 ( 6.434 -3.390 17.615) 19.058 9.657 ( -3.641 -2.117 3.366) 5.391 9.657 ( 3.641 -2.117 3.366) 5.391 10.491 ( -3.871 0.563 -0.781) 3.989 10.491 ( 3.871 0.563 -0.781) 3.989 10.928 ( -7.061 2.747 -0.609) 7.601 10.928 ( 7.061 2.747 -0.609) 7.601 11.476 ( -5.039 -2.062 -3.344) 6.390 11.476 ( 5.039 -2.062 -3.344) 6.390 12.723 ( -1.030 3.025 5.695) 6.530 12.723 ( 1.030 3.025 5.695) 6.530 13.173 ( -0.209 1.066 -3.950) 4.097 13.173 ( 0.209 1.066 -3.950) 4.097 13.297 ( -0.545 -0.514 -0.509) 0.906 13.297 ( 0.545 -0.514 -0.509) 0.906 14.309 ( -2.483 1.074 6.776) 7.296 14.309 ( 2.483 1.074 6.776) 7.296 15.862 ( -2.233 -2.481 2.150) 3.970 15.862 ( 2.233 -2.481 2.150) 3.970 15.991 ( -2.763 0.775 -0.234) 2.879 15.991 ( 2.763 0.775 -0.234) 2.879 16.562 ( -5.302 -1.336 -3.976) 6.760 16.562 ( 5.302 -1.336 -3.976) 6.760 16.649 ( -8.096 0.033 -2.733) 8.545 16.649 ( 8.096 0.033 -2.733) 8.545 17.270 ( -1.066 -3.417 -4.119) 5.457 17.270 ( 1.066 -3.417 -4.119) 5.457 17.549 ( -0.812 3.619 -4.384) 5.743 17.549 ( 0.812 3.619 -4.384) 5.743 18.188 ( -3.413 2.293 -0.185) 4.116 18.188 ( 3.413 2.293 -0.185) 4.116 18.399 ( -4.169 -2.132 -3.135) 5.635 18.399 ( 4.169 -2.132 -3.135) 5.635 22.372 ( -1.360 0.466 7.007) 7.153 22.372 ( 1.360 0.466 7.007) 7.153 22.501 ( -3.293 -1.013 5.295) 6.317 22.501 ( 3.293 -1.013 5.295) 6.317 27.041 ( -0.841 0.327 -0.585) 1.076 27.041 ( 0.841 0.327 -0.585) 1.076 27.174 ( -1.025 -0.378 -0.875) 1.399 27.174 ( 1.025 -0.378 -0.875) 1.399 36.040 ( -1.207 4.528 -2.559) 5.339 36.040 ( 1.207 4.528 -2.559) 5.339 36.700 ( -10.756 -2.807 -18.187) 21.315 36.700 ( 10.756 -2.807 -18.187) 21.315 38.102 ( -4.943 -0.293 -9.528) 10.738 38.102 ( 4.943 -0.293 -9.528) 10.738 38.707 ( -9.782 0.222 -13.883) 16.985 38.707 ( 9.782 0.222 -13.883) 16.985 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.453 ( 0.000 -2.996 20.530) 20.747 3.460 ( 0.000 -4.031 8.616) 9.512 3.945 ( 0.000 7.269 20.644) 21.886 4.030 ( 0.000 5.513 13.854) 14.910 4.392 ( 0.000 19.156 -1.436) 19.210 4.918 ( 0.000 -17.561 -2.492) 17.737 5.147 ( 0.000 -0.778 -4.047) 4.121 5.192 ( 0.000 -9.886 -6.272) 11.708 5.724 ( 0.000 4.539 3.965) 6.027 5.775 ( 0.000 -0.891 2.384) 2.545 6.120 ( 0.000 8.647 6.777) 10.986 6.213 ( 0.000 0.240 1.315) 1.337 6.591 ( 0.000 10.089 17.915) 20.561 6.622 ( 0.000 2.688 5.545) 6.162 6.849 ( 0.000 -0.518 15.193) 15.202 6.913 ( 0.000 -1.110 4.622) 4.754 7.251 ( 0.000 -1.941 6.314) 6.606 7.262 ( 0.000 -3.251 16.029) 16.356 7.754 ( 0.000 0.900 7.574) 7.627 7.814 ( 0.000 -4.450 6.216) 7.644 8.147 ( 0.000 8.996 8.124) 12.122 8.397 ( 0.000 -12.838 4.918) 13.748 8.604 ( 0.000 -0.195 3.684) 3.689 8.614 ( 0.000 -2.970 18.535) 18.771 8.906 ( 0.000 0.042 1.148) 1.149 8.939 ( 0.000 -1.346 -5.131) 5.304 9.329 ( 0.000 2.616 14.171) 14.410 9.335 ( 0.000 -0.938 -0.906) 1.304 9.450 ( 0.000 -0.604 14.200) 14.212 9.497 ( 0.000 -2.273 25.426) 25.527 9.800 ( 0.000 0.123 12.118) 12.118 9.802 ( 0.000 -0.401 10.695) 10.703 10.527 ( 0.000 7.098 -4.398) 8.350 10.658 ( 0.000 -4.026 -1.553) 4.315 10.954 ( 0.000 -1.027 4.571) 4.685 10.966 ( 0.000 -1.806 7.463) 7.678 11.430 ( 0.000 5.553 -3.445) 6.535 11.556 ( 0.000 -6.085 -7.779) 9.876 12.808 ( 0.000 2.862 5.589) 6.279 12.838 ( 0.000 0.201 5.648) 5.652 13.178 ( 0.000 2.155 -8.547) 8.814 13.198 ( 0.000 0.194 -7.616) 7.618 13.245 ( 0.000 3.244 0.284) 3.256 13.299 ( 0.000 -1.357 -1.992) 2.411 14.341 ( 0.000 1.223 6.798) 6.907 14.399 ( 0.000 -3.941 5.746) 6.967 15.579 ( 0.000 1.997 0.542) 2.069 15.623 ( 0.000 -1.961 0.207) 1.972 15.999 ( 0.000 0.937 6.731) 6.796 16.032 ( 0.000 -2.042 4.869) 5.280 16.171 ( 0.000 1.635 -5.932) 6.153 16.204 ( 0.000 -1.391 -4.945) 5.137 16.957 ( 0.000 1.658 -5.036) 5.302 17.009 ( 0.000 -3.077 -6.879) 7.536 17.267 ( 0.000 -0.278 -3.910) 3.919 17.269 ( 0.000 -0.307 -4.040) 4.051 17.572 ( 0.000 2.439 -1.650) 2.945 17.598 ( 0.000 0.176 -2.923) 2.928 18.104 ( 0.000 1.206 -0.463) 1.292 18.156 ( 0.000 -3.455 -0.950) 3.583 18.460 ( 0.000 3.920 -0.895) 4.021 18.537 ( 0.000 -2.953 -2.148) 3.652 22.331 ( 0.000 0.671 7.877) 7.906 22.347 ( 0.000 -0.801 7.731) 7.772 22.490 ( 0.000 3.273 4.630) 5.670 22.576 ( 0.000 -4.442 1.649) 4.738 27.068 ( 0.000 0.143 -1.012) 1.022 27.082 ( 0.000 -1.102 -1.272) 1.683 27.169 ( 0.000 1.319 -0.161) 1.329 27.192 ( 0.000 -0.758 -0.843) 1.133 36.031 ( 0.000 2.468 -2.097) 3.239 36.077 ( 0.000 -1.555 -3.931) 4.227 36.481 ( 0.000 16.562 -14.309) 21.887 36.824 ( 0.000 -14.342 -21.325) 25.699 37.842 ( 0.000 4.582 -2.172) 5.071 37.952 ( 0.000 -5.514 -2.066) 5.889 38.687 ( 0.000 11.253 -16.311) 19.816 38.920 ( 0.000 -9.699 -19.668) 21.929 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.17 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.490 ( 4.655 0.620 15.569) 16.262 3.551 ( 7.101 -4.922 10.350) 13.482 3.995 ( 2.739 5.682 17.082) 18.209 4.021 ( -0.308 9.321 12.093) 15.271 4.332 ( -4.158 12.047 1.090) 12.790 4.751 ( -11.443 -16.316 -1.612) 19.994 5.227 ( 4.719 0.527 -3.069) 5.654 5.294 ( 5.358 -6.197 -4.523) 9.358 5.720 ( -1.641 4.508 5.819) 7.542 5.794 ( 0.615 -0.262 3.559) 3.621 6.005 ( -4.957 2.601 6.691) 8.724 6.059 ( -9.661 -2.144 5.498) 11.321 6.655 ( 1.997 8.871 7.399) 11.723 6.720 ( 5.272 1.215 -1.414) 5.592 6.876 ( 4.138 7.241 17.886) 19.735 6.998 ( 11.134 -2.830 11.983) 16.600 7.238 ( 1.177 2.144 11.508) 11.765 7.372 ( 5.684 -7.965 12.121) 15.578 7.707 ( -2.693 4.815 7.661) 9.441 7.875 ( 4.324 -7.977 5.233) 10.475 8.213 ( 4.871 8.402 6.414) 11.639 8.440 ( 1.762 -9.693 0.774) 9.883 8.613 ( 2.226 -0.604 14.768) 14.947 8.669 ( 4.464 -3.049 7.530) 9.270 8.852 ( -4.177 1.050 2.821) 5.148 8.916 ( -1.653 -2.557 -4.036) 5.056 9.268 ( -4.192 2.926 15.835) 16.640 9.310 ( -4.602 -1.755 7.419) 8.905 9.434 ( -1.640 -0.639 12.995) 13.114 9.457 ( -2.687 -2.091 21.584) 21.851 9.724 ( -6.596 0.743 9.768) 11.810 9.749 ( -4.741 -1.734 9.103) 10.409 10.544 ( 0.544 5.236 -2.146) 5.685 10.642 ( -1.622 -3.083 -0.080) 3.484 10.917 ( -2.459 2.010 3.367) 4.629 10.975 ( 1.055 -3.232 2.910) 4.475 11.423 ( -0.609 4.775 -1.834) 5.151 11.537 ( -1.756 -5.638 -6.046) 8.452 12.799 ( -0.822 2.823 5.643) 6.363 12.828 ( -0.954 0.280 5.723) 5.809 13.181 ( 0.314 1.882 -7.759) 7.990 13.196 ( 0.013 0.596 -7.135) 7.160 13.256 ( 0.820 2.128 0.080) 2.282 13.298 ( -0.153 -1.199 -1.949) 2.293 14.330 ( -0.846 1.765 6.888) 7.160 14.389 ( -0.990 -3.357 6.230) 7.146 15.639 ( 5.220 1.091 0.488) 5.355 15.670 ( 4.087 -1.536 0.212) 4.371 16.002 ( 0.242 0.002 4.087) 4.094 16.011 ( -1.168 -0.796 3.439) 3.718 16.241 ( 5.909 1.005 -4.293) 7.373 16.265 ( 5.398 -1.139 -3.857) 6.731 16.893 ( -5.399 1.732 -4.555) 7.273 16.953 ( -5.198 -3.546 -5.980) 8.680 17.252 ( -1.182 0.516 -4.306) 4.495 17.273 ( -0.541 -1.210 -4.477) 4.669 17.575 ( 0.479 2.402 -2.169) 3.271 17.599 ( 0.200 0.357 -2.975) 3.003 18.124 ( 1.774 1.660 -0.558) 2.493 18.181 ( 2.249 -3.484 -1.182) 4.312 18.429 ( -2.818 3.966 -0.894) 4.946 18.508 ( -2.708 -3.058 -2.147) 4.615 22.339 ( 0.763 0.786 7.694) 7.771 22.358 ( 0.994 -0.969 7.531) 7.658 22.482 ( -0.698 2.981 5.072) 5.924 22.559 ( -1.539 -3.922 2.527) 4.913 27.057 ( -0.739 0.608 -1.121) 1.473 27.082 ( -0.303 -1.646 -1.289) 2.112 27.160 ( -0.525 1.737 -0.190) 1.824 27.191 ( -0.260 -1.007 -0.640) 1.221 36.052 ( 1.856 3.024 -2.677) 4.445 36.104 ( 2.240 -1.380 -4.829) 5.499 36.493 ( 1.318 14.240 -14.100) 20.083 36.800 ( -2.313 -13.090 -20.576) 24.496 37.893 ( 4.602 4.070 -3.545) 7.093 37.993 ( 3.614 -5.096 -3.874) 7.351 38.679 ( -0.704 10.240 -15.594) 18.669 38.889 ( -2.909 -8.718 -18.836) 20.958 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.33 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.632 ( 8.474 4.913 10.157) 14.110 3.724 ( 8.567 -3.852 6.432) 11.384 3.968 ( -2.386 15.251 9.312) 18.028 4.059 ( 0.330 6.839 4.629) 8.265 4.262 ( -2.089 -2.477 9.889) 10.406 4.500 ( -12.243 -14.653 3.405) 19.396 5.234 ( -2.675 5.186 5.548) 8.052 5.325 ( -3.271 -2.656 3.793) 5.669 5.685 ( -1.674 -1.939 7.615) 8.034 5.719 ( -4.632 -5.015 5.882) 9.011 6.004 ( 7.222 5.321 5.107) 10.322 6.086 ( 7.490 -2.100 4.146) 8.815 6.606 ( -4.416 8.479 -6.713) 11.682 6.732 ( -3.526 -2.822 -6.342) 7.786 7.137 ( 15.329 11.380 23.192) 30.039 7.261 ( 9.281 1.381 6.220) 11.257 7.297 ( 8.822 -1.688 15.564) 17.970 7.500 ( 5.998 -10.119 15.654) 19.581 7.671 ( 0.127 9.652 7.340) 12.126 7.929 ( -0.199 -10.717 6.262) 12.414 8.246 ( -4.836 5.762 -0.765) 7.562 8.346 ( -10.460 -1.356 -8.500) 13.546 8.726 ( 7.805 -1.260 18.816) 20.409 8.773 ( 6.291 -5.005 13.471) 15.687 8.849 ( 5.781 2.649 1.912) 6.640 8.917 ( 2.271 -3.012 2.921) 4.771 9.158 ( -8.043 -0.407 16.430) 18.297 9.177 ( -4.212 -1.013 18.969) 19.457 9.349 ( -8.434 -0.924 13.576) 16.009 9.362 ( -8.112 -1.893 14.610) 16.817 9.606 ( -1.954 1.372 4.926) 5.474 9.657 ( -2.810 -3.213 5.895) 7.279 10.515 ( -2.506 2.572 0.230) 3.598 10.576 ( -4.722 -2.652 1.089) 5.524 10.918 ( 2.974 5.324 -1.593) 6.303 11.004 ( 1.081 -2.506 -1.515) 3.122 11.412 ( -0.147 2.430 0.966) 2.619 11.488 ( -2.836 -4.273 -2.209) 5.584 12.781 ( -0.649 2.413 5.785) 6.301 12.802 ( -1.415 0.728 5.827) 6.040 13.192 ( 0.626 1.470 -6.448) 6.643 13.200 ( 0.292 0.935 -6.586) 6.658 13.271 ( 0.594 0.389 0.033) 0.710 13.292 ( -0.428 -1.021 -1.593) 1.940 14.319 ( 0.016 2.024 7.141) 7.422 14.361 ( -1.522 -1.520 6.930) 7.256 15.753 ( 4.706 -0.344 1.559) 4.969 15.768 ( 4.515 -1.551 0.974) 4.873 15.994 ( -0.163 0.695 0.765) 1.046 16.010 ( 0.168 -0.797 1.309) 1.542 16.393 ( 8.244 0.291 -3.788) 9.077 16.406 ( 7.789 -0.840 -3.301) 8.501 16.758 ( -7.225 1.547 -4.065) 8.433 16.809 ( -8.293 -2.821 -4.771) 9.974 17.221 ( -1.291 -0.138 -4.348) 4.538 17.243 ( -1.919 -1.877 -4.561) 5.293 17.593 ( 1.063 2.128 -3.274) 4.047 17.607 ( 0.435 0.916 -3.485) 3.630 18.175 ( 3.154 2.623 -0.770) 4.174 18.242 ( 3.448 -3.365 -1.724) 5.117 18.353 ( -4.077 3.787 -0.786) 5.620 18.432 ( -4.332 -3.239 -2.073) 5.793 22.360 ( 1.230 0.906 7.184) 7.344 22.382 ( 0.951 -0.932 6.799) 6.928 22.468 ( -0.447 1.883 6.151) 6.449 22.519 ( -2.166 -2.666 4.491) 5.654 27.045 ( -0.278 0.776 -1.227) 1.479 27.066 ( -1.029 -0.964 -1.333) 1.941 27.156 ( 0.192 1.015 -0.189) 1.050 27.180 ( -0.688 -0.970 -0.414) 1.259 36.100 ( 2.464 3.932 -4.175) 6.242 36.145 ( 1.146 0.785 -6.118) 6.274 36.542 ( 3.479 6.790 -14.203) 16.123 36.731 ( -4.249 -9.217 -18.481) 21.085 38.009 ( 5.745 2.547 -6.851) 9.297 38.075 ( 3.391 -3.470 -7.733) 9.128 38.670 ( 0.337 6.651 -14.020) 15.521 38.806 ( -4.778 -5.593 -16.565) 18.125 ======================= Grid point 192 (72/96) ======================= q-point: (-0.50 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.797 ( -4.998 4.552 4.125) 7.920 3.797 ( 4.998 4.552 4.125) 7.920 3.980 ( -5.848 11.103 4.311) 13.268 3.980 ( 5.848 11.103 4.311) 13.268 4.298 ( -6.043 -12.291 10.140) 17.041 4.298 ( 6.043 -12.291 10.140) 17.041 5.230 ( -3.273 1.509 10.205) 10.823 5.230 ( 3.273 1.509 10.205) 10.823 5.668 ( -0.983 -4.871 9.472) 10.696 5.668 ( 0.983 -4.871 9.472) 10.696 6.162 ( -3.943 4.405 2.559) 6.442 6.162 ( 3.943 4.405 2.559) 6.442 6.602 ( -5.835 0.977 -10.511) 12.061 6.602 ( 5.835 0.977 -10.511) 12.061 7.333 ( -3.003 8.757 14.690) 17.364 7.333 ( 3.003 8.757 14.690) 17.364 7.518 ( -6.684 -7.778 12.893) 16.474 7.518 ( 6.684 -7.778 12.893) 16.474 7.812 ( -11.695 2.717 12.248) 17.151 7.812 ( 11.695 2.717 12.248) 17.151 8.149 ( -3.588 -2.588 -7.909) 9.062 8.149 ( 3.588 -2.588 -7.909) 9.062 8.880 ( -4.286 3.104 13.558) 14.554 8.880 ( 4.286 3.104 13.558) 14.554 8.958 ( -5.832 -3.965 12.942) 14.738 8.958 ( 5.832 -3.965 12.942) 14.738 9.098 ( -10.422 0.710 5.957) 12.025 9.098 ( 10.422 0.710 5.957) 12.025 9.187 ( -6.310 -4.418 18.784) 20.302 9.187 ( 6.311 -4.418 18.784) 20.302 9.621 ( -1.580 -0.901 5.216) 5.524 9.621 ( 1.580 -0.901 5.216) 5.524 10.497 ( -1.642 0.051 -0.072) 1.644 10.497 ( 1.642 0.051 -0.072) 1.644 10.990 ( -2.655 2.105 -2.944) 4.489 10.990 ( 2.655 2.105 -2.944) 4.489 11.432 ( -2.116 -1.488 1.107) 2.814 11.432 ( 2.116 -1.488 1.107) 2.814 12.779 ( -0.548 1.569 5.882) 6.112 12.779 ( 0.548 1.569 5.882) 6.112 13.202 ( -0.233 1.239 -6.103) 6.232 13.202 ( 0.233 1.239 -6.103) 6.232 13.282 ( -0.485 -0.753 -0.679) 1.124 13.282 ( 0.485 -0.753 -0.679) 1.124 14.332 ( -1.134 0.744 7.236) 7.362 14.332 ( 1.134 0.744 7.236) 7.362 15.813 ( -0.624 -1.465 2.615) 3.061 15.813 ( 0.624 -1.465 2.615) 3.061 16.003 ( -0.769 0.305 -0.772) 1.132 16.003 ( 0.769 0.305 -0.772) 1.132 16.536 ( -1.486 -0.753 -4.005) 4.338 16.536 ( 1.486 -0.753 -4.005) 4.338 16.650 ( -2.759 0.023 -3.773) 4.674 16.650 ( 2.759 0.023 -3.773) 4.674 17.213 ( -0.638 -1.464 -4.356) 4.639 17.213 ( 0.638 -1.464 -4.356) 4.639 17.609 ( -0.337 1.570 -3.799) 4.125 17.609 ( 0.337 1.570 -3.799) 4.125 18.250 ( -3.744 2.990 -1.167) 4.931 18.250 ( 3.744 2.990 -1.167) 4.931 18.340 ( -4.036 -2.907 -1.640) 5.238 18.340 ( 4.036 -2.907 -1.640) 5.238 22.384 ( -0.771 0.432 6.493) 6.553 22.384 ( 0.771 0.432 6.493) 6.553 22.478 ( -1.502 -0.764 6.252) 6.475 22.478 ( 1.502 -0.764 6.252) 6.475 27.048 ( -0.586 0.230 -1.298) 1.443 27.048 ( 0.586 0.230 -1.298) 1.443 27.166 ( -0.655 -0.262 -0.269) 0.755 27.166 ( 0.655 -0.262 -0.269) 0.755 36.142 ( -1.328 3.526 -5.764) 6.887 36.142 ( 1.328 3.526 -5.764) 6.887 36.633 ( -4.892 -2.470 -15.874) 16.794 36.633 ( 4.892 -2.470 -15.874) 16.794 38.096 ( -1.844 -0.179 -9.349) 9.531 38.096 ( 1.844 -0.179 -9.349) 9.531 38.711 ( -3.706 0.135 -14.071) 14.552 38.711 ( 3.706 0.135 -14.071) 14.552 ======================= Grid point 210 (73/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( 0.000 0.000 -0.888) 0.888 3.505 ( 0.000 0.000 -9.209) 9.209 4.248 ( 0.000 0.000 21.413) 21.413 4.281 ( 0.000 0.000 29.284) 29.284 4.518 ( 0.000 0.000 10.836) 10.836 4.928 ( 0.000 0.000 -7.330) 7.330 5.035 ( 0.000 0.000 -6.344) 6.344 5.503 ( 0.000 0.000 -12.789) 12.789 5.705 ( 0.000 0.000 -0.980) 0.980 5.800 ( 0.000 0.000 -5.363) 5.363 5.861 ( 0.000 0.000 5.177) 5.177 5.954 ( 0.000 0.000 -0.600) 0.600 6.683 ( 0.000 0.000 13.370) 13.370 6.743 ( 0.000 0.000 7.605) 7.605 6.744 ( 0.000 0.000 2.142) 2.142 7.249 ( 0.000 0.000 -9.894) 9.894 7.310 ( 0.000 0.000 18.826) 18.826 7.623 ( 0.000 0.000 10.500) 10.500 7.934 ( 0.000 0.000 -5.103) 5.103 8.024 ( 0.000 0.000 19.024) 19.024 8.143 ( 0.000 0.000 -12.515) 12.515 8.217 ( 0.000 0.000 4.319) 4.319 8.504 ( 0.000 0.000 -6.310) 6.310 8.920 ( 0.000 0.000 -21.539) 21.539 9.330 ( 0.000 0.000 22.512) 22.512 9.451 ( 0.000 0.000 8.346) 8.346 9.471 ( 0.000 0.000 11.132) 11.132 9.577 ( 0.000 0.000 19.574) 19.574 9.755 ( 0.000 0.000 12.668) 12.668 9.883 ( 0.000 0.000 -2.372) 2.372 9.973 ( 0.000 0.000 5.819) 5.819 10.131 ( 0.000 0.000 25.095) 25.095 10.182 ( 0.000 0.000 -2.183) 2.183 10.729 ( 0.000 0.000 3.790) 3.790 10.961 ( 0.000 0.000 -6.547) 6.547 11.170 ( 0.000 0.000 -2.775) 2.775 11.284 ( 0.000 0.000 2.167) 2.167 11.356 ( 0.000 0.000 -14.671) 14.671 12.791 ( 0.000 0.000 4.060) 4.060 12.825 ( 0.000 0.000 1.439) 1.439 13.050 ( 0.000 0.000 -1.721) 1.721 13.113 ( 0.000 0.000 -5.342) 5.342 13.164 ( 0.000 0.000 1.318) 1.318 13.209 ( 0.000 0.000 -1.336) 1.336 14.481 ( 0.000 0.000 5.249) 5.249 14.593 ( 0.000 0.000 0.508) 0.508 15.584 ( 0.000 0.000 4.463) 4.463 15.716 ( 0.000 0.000 4.172) 4.172 15.893 ( 0.000 0.000 -9.265) 9.265 15.995 ( 0.000 0.000 -7.784) 7.784 16.288 ( 0.000 0.000 13.828) 13.828 16.399 ( 0.000 0.000 12.492) 12.492 16.817 ( 0.000 0.000 -8.952) 8.952 16.937 ( 0.000 0.000 -10.626) 10.626 17.205 ( 0.000 0.000 -2.563) 2.563 17.219 ( 0.000 0.000 -2.886) 2.886 17.448 ( 0.000 0.000 -1.385) 1.385 17.457 ( 0.000 0.000 -2.844) 2.844 18.176 ( 0.000 0.000 5.798) 5.798 18.268 ( 0.000 0.000 0.233) 0.233 18.317 ( 0.000 0.000 -1.597) 1.597 18.468 ( 0.000 0.000 -6.792) 6.792 22.457 ( 0.000 0.000 5.838) 5.838 22.493 ( 0.000 0.000 4.331) 4.331 22.523 ( 0.000 0.000 3.009) 3.009 22.636 ( 0.000 0.000 -3.483) 3.483 27.087 ( 0.000 0.000 0.467) 0.467 27.111 ( 0.000 0.000 -0.651) 0.651 27.124 ( 0.000 0.000 0.183) 0.183 27.159 ( 0.000 0.000 -1.524) 1.524 35.943 ( 0.000 0.000 -0.384) 0.384 36.014 ( 0.000 0.000 -3.633) 3.633 36.072 ( 0.000 0.000 6.635) 6.635 36.653 ( 0.000 0.000 -21.873) 21.873 37.719 ( 0.000 0.000 2.353) 2.353 37.999 ( 0.000 0.000 -10.998) 10.998 38.273 ( 0.000 0.000 4.928) 4.928 38.737 ( 0.000 0.000 -17.352) 17.352 ======================= Grid point 211 (74/96) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.389 ( 2.271 0.000 0.134) 2.275 3.519 ( 0.500 0.000 -6.543) 6.562 4.142 ( -6.242 0.000 13.266) 14.661 4.210 ( -6.112 0.000 19.254) 20.201 4.643 ( 8.224 0.000 13.644) 15.931 4.795 ( -5.295 0.000 3.470) 6.331 5.183 ( 6.948 0.000 -8.292) 10.818 5.426 ( -6.323 0.000 -10.879) 12.583 5.670 ( -2.693 0.000 4.051) 4.865 5.821 ( 10.468 0.000 0.169) 10.469 5.946 ( -0.854 0.000 -0.096) 0.859 6.085 ( 10.589 0.000 -1.842) 10.748 6.608 ( -6.428 0.000 10.155) 12.019 6.712 ( -3.091 0.000 0.875) 3.212 6.848 ( 7.878 0.000 7.032) 10.560 7.240 ( -0.998 0.000 -9.503) 9.555 7.385 ( 7.457 0.000 18.137) 19.610 7.535 ( -3.562 0.000 12.846) 13.330 7.874 ( -1.595 0.000 -3.785) 4.108 8.098 ( -6.854 0.000 -12.587) 14.332 8.163 ( 8.622 0.000 15.207) 17.482 8.331 ( 9.989 0.000 5.341) 11.328 8.567 ( 5.818 0.000 -6.038) 8.385 8.940 ( -0.195 0.000 -19.092) 19.093 9.240 ( -7.506 0.000 20.016) 21.377 9.377 ( -4.463 0.000 7.309) 8.564 9.407 ( -3.541 0.000 10.557) 11.135 9.631 ( 2.221 0.000 18.844) 18.974 9.701 ( -2.904 0.000 12.800) 13.126 9.781 ( -7.972 0.000 -1.558) 8.123 9.960 ( -1.718 0.000 6.057) 6.296 10.118 ( -4.091 0.000 23.103) 23.462 10.304 ( 10.433 0.000 0.171) 10.434 10.695 ( -2.533 0.000 3.770) 4.542 10.867 ( -8.586 0.000 -4.188) 9.553 11.146 ( -2.480 0.000 -2.994) 3.888 11.296 ( 1.179 0.000 0.542) 1.298 11.360 ( 0.403 0.000 -14.177) 14.182 12.787 ( -0.307 0.000 4.010) 4.021 12.817 ( -0.778 0.000 2.078) 2.219 13.051 ( 0.208 0.000 -2.470) 2.479 13.106 ( -0.513 0.000 -4.584) 4.612 13.200 ( 3.078 0.000 0.791) 3.178 13.240 ( 2.600 0.000 -0.766) 2.711 14.451 ( -2.523 0.000 5.113) 5.702 14.548 ( -3.866 0.000 0.936) 3.977 15.668 ( 7.323 0.000 3.605) 8.162 15.755 ( 3.653 0.000 4.292) 5.636 15.924 ( 2.650 0.000 -7.287) 7.754 16.016 ( 1.743 0.000 -6.206) 6.446 16.319 ( 2.672 0.000 10.645) 10.975 16.408 ( 1.224 0.000 10.790) 10.859 16.770 ( -4.400 0.000 -8.201) 9.306 16.896 ( -3.989 0.000 -9.616) 10.411 17.213 ( 0.858 0.000 -2.203) 2.364 17.232 ( 1.113 0.000 -2.927) 3.132 17.439 ( -0.832 0.000 -1.543) 1.753 17.446 ( -0.948 0.000 -2.760) 2.919 18.162 ( -1.015 0.000 4.256) 4.376 18.283 ( 1.271 0.000 0.337) 1.315 18.286 ( -2.729 0.000 -1.575) 3.151 18.452 ( -1.552 0.000 -6.104) 6.298 22.456 ( 0.110 0.000 5.277) 5.278 22.512 ( 1.523 0.000 4.418) 4.673 22.516 ( -0.627 0.000 2.932) 2.999 22.631 ( -0.513 0.000 -2.321) 2.377 27.073 ( -1.206 0.000 0.313) 1.246 27.084 ( -1.676 0.000 -0.234) 1.692 27.140 ( 0.746 0.000 -0.188) 0.770 27.162 ( 0.183 0.000 -1.292) 1.304 35.953 ( 0.891 0.000 0.077) 0.894 36.027 ( 0.376 0.000 0.645) 0.746 36.110 ( 4.241 0.000 0.201) 4.246 36.621 ( -3.022 0.000 -20.780) 20.998 37.764 ( 4.060 0.000 1.131) 4.215 38.001 ( 0.038 0.000 -10.164) 10.164 38.297 ( 2.243 0.000 3.325) 4.011 38.704 ( -3.166 0.000 -16.203) 16.509 ======================= Grid point 212 (75/96) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( 0.470 0.000 1.505) 1.577 3.493 ( -2.909 0.000 -1.807) 3.425 4.069 ( -0.784 0.000 3.447) 3.535 4.101 ( -3.060 0.000 5.003) 5.864 4.728 ( -1.499 0.000 14.596) 14.673 4.761 ( 1.730 0.000 17.091) 17.178 5.312 ( 5.316 0.000 -6.279) 8.227 5.323 ( -1.593 0.000 -8.821) 8.963 5.684 ( 3.394 0.000 5.358) 6.342 5.912 ( -2.581 0.000 3.801) 4.594 6.096 ( 14.305 0.000 -3.929) 14.834 6.222 ( 2.575 0.000 2.983) 3.940 6.428 ( -9.441 0.000 13.134) 16.175 6.608 ( -7.139 0.000 -2.387) 7.528 7.005 ( 6.393 0.000 -1.579) 6.585 7.199 ( -2.994 0.000 -8.303) 8.827 7.510 ( 5.079 0.000 5.217) 7.281 7.698 ( 18.218 0.000 19.407) 26.618 7.844 ( -6.633 0.000 -14.532) 15.975 8.022 ( 5.041 0.000 5.203) 7.244 8.268 ( 0.785 0.000 12.001) 12.027 8.440 ( -4.307 0.000 9.326) 10.272 8.722 ( 7.995 0.000 -4.667) 9.257 8.876 ( -2.647 0.000 -8.538) 8.939 9.101 ( -4.096 0.000 6.998) 8.109 9.291 ( -5.297 0.000 0.581) 5.329 9.411 ( 2.917 0.000 10.981) 11.362 9.532 ( -8.091 0.000 8.039) 11.406 9.673 ( 0.908 0.000 10.881) 10.919 9.724 ( 1.421 0.000 14.054) 14.126 9.912 ( -2.284 0.000 8.542) 8.843 10.004 ( -6.169 0.000 21.020) 21.907 10.428 ( -0.010 0.000 0.220) 0.221 10.640 ( -11.996 0.000 -2.227) 12.201 10.724 ( 7.261 0.000 2.847) 7.799 11.062 ( -5.735 0.000 -1.817) 6.016 11.329 ( 1.778 0.000 -2.951) 3.445 11.367 ( 0.115 0.000 -11.363) 11.363 12.781 ( -0.205 0.000 4.031) 4.036 12.798 ( -0.946 0.000 3.226) 3.362 13.061 ( 0.679 0.000 -3.606) 3.669 13.093 ( -0.717 0.000 -4.396) 4.454 13.273 ( 3.339 0.000 0.900) 3.458 13.297 ( 2.310 0.000 0.203) 2.318 14.400 ( -1.764 0.000 4.464) 4.800 14.459 ( -4.158 0.000 1.893) 4.569 15.840 ( 7.462 0.000 2.196) 7.779 15.859 ( 6.571 0.000 4.393) 7.904 15.973 ( 1.148 0.000 -1.729) 2.076 16.044 ( 0.158 0.000 -2.182) 2.188 16.382 ( 3.588 0.000 2.578) 4.418 16.475 ( 5.432 0.000 5.597) 7.800 16.645 ( -7.272 0.000 -6.601) 9.821 16.777 ( -7.146 0.000 -6.199) 9.460 17.239 ( 1.428 0.000 -1.938) 2.407 17.256 ( 0.965 0.000 -2.761) 2.925 17.419 ( -0.828 0.000 -2.032) 2.195 17.424 ( -0.956 0.000 -2.772) 2.932 18.148 ( -0.141 0.000 1.924) 1.929 18.219 ( -3.294 0.000 -1.105) 3.474 18.315 ( 1.744 0.000 -0.664) 1.866 18.408 ( -2.469 0.000 -4.489) 5.123 22.464 ( 0.631 0.000 4.501) 4.545 22.500 ( -0.910 0.000 3.108) 3.238 22.548 ( 1.887 0.000 3.788) 4.231 22.614 ( -1.096 0.000 0.086) 1.099 27.047 ( -1.020 0.000 0.185) 1.037 27.052 ( -1.272 0.000 -0.027) 1.272 27.152 ( 0.436 0.000 -0.376) 0.576 27.163 ( -0.078 0.000 -0.959) 0.963 35.976 ( 1.290 0.000 1.242) 1.791 36.022 ( -0.679 0.000 3.212) 3.283 36.237 ( 7.351 0.000 -7.626) 10.592 36.530 ( -5.620 0.000 -17.741) 18.610 37.866 ( 5.133 0.000 -1.737) 5.419 37.994 ( -0.876 0.000 -7.904) 7.953 38.368 ( 4.598 0.000 -1.209) 4.754 38.611 ( -5.623 0.000 -12.788) 13.969 ======================= Grid point 213 (76/96) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.435 ( -1.757 0.000 0.171) 1.766 3.435 ( 1.757 0.000 0.171) 1.766 4.073 ( -0.511 0.000 0.595) 0.784 4.073 ( 0.511 0.000 0.595) 0.784 4.736 ( -2.071 0.000 18.876) 18.989 4.736 ( 2.071 0.000 18.876) 18.989 5.349 ( -1.722 0.000 -8.066) 8.248 5.349 ( 1.722 0.000 -8.066) 8.248 5.809 ( -7.263 0.000 5.980) 9.408 5.809 ( 7.263 0.000 5.980) 9.408 6.249 ( -1.634 0.000 4.910) 5.175 6.249 ( 1.634 0.000 4.910) 5.175 6.415 ( -10.634 0.000 1.394) 10.725 6.415 ( 10.634 0.000 1.394) 10.725 7.117 ( -4.726 0.000 -6.354) 7.919 7.117 ( 4.726 0.000 -6.354) 7.919 7.662 ( -8.916 0.000 -6.393) 10.971 7.662 ( 8.916 0.000 -6.393) 10.971 8.110 ( -15.081 0.000 14.387) 20.843 8.110 ( 15.081 0.000 14.387) 20.843 8.214 ( -1.540 0.000 10.120) 10.236 8.214 ( 1.540 0.000 10.120) 10.236 8.849 ( -3.224 0.000 -3.652) 4.872 8.849 ( 3.224 0.000 -3.652) 4.872 9.129 ( -7.117 0.000 -2.019) 7.397 9.129 ( 7.117 0.000 -2.019) 7.397 9.454 ( -1.239 0.000 12.363) 12.425 9.454 ( 1.239 0.000 12.363) 12.425 9.728 ( -2.253 0.000 9.151) 9.424 9.728 ( 2.253 0.000 9.151) 9.424 9.902 ( -2.470 0.000 17.962) 18.131 9.902 ( 2.470 0.000 17.962) 18.131 10.446 ( -4.867 0.000 -1.956) 5.246 10.446 ( 4.867 0.000 -1.956) 5.246 10.909 ( -8.756 0.000 0.596) 8.776 10.909 ( 8.756 0.000 0.596) 8.777 11.359 ( -0.979 0.000 -7.121) 7.188 11.359 ( 0.979 0.000 -7.121) 7.188 12.783 ( -0.407 0.000 3.913) 3.934 12.783 ( 0.407 0.000 3.913) 3.934 13.077 ( -0.830 0.000 -4.235) 4.315 13.077 ( 0.830 0.000 -4.235) 4.315 13.317 ( -0.602 0.000 0.832) 1.027 13.317 ( 0.602 0.000 0.832) 1.027 14.396 ( -1.510 0.000 3.211) 3.549 14.396 ( 1.510 0.000 3.211) 3.549 15.948 ( -3.517 0.000 2.894) 4.555 15.948 ( 3.517 0.000 2.894) 4.555 15.997 ( -4.895 0.000 1.186) 5.037 15.997 ( 4.895 0.000 1.186) 5.037 16.491 ( -6.876 0.000 -3.893) 7.901 16.491 ( 6.876 0.000 -3.893) 7.902 16.617 ( -7.759 0.000 -1.086) 7.834 16.617 ( 7.759 0.000 -1.086) 7.834 17.262 ( -0.532 0.000 -2.196) 2.260 17.262 ( 0.532 0.000 -2.196) 2.260 17.412 ( -0.159 0.000 -2.645) 2.649 17.412 ( 0.159 0.000 -2.645) 2.649 18.164 ( -1.783 0.000 0.072) 1.784 18.164 ( 1.783 0.000 0.072) 1.784 18.357 ( -2.314 0.000 -2.500) 3.406 18.357 ( 2.314 0.000 -2.500) 3.406 22.481 ( -0.896 0.000 3.725) 3.831 22.481 ( 0.896 0.000 3.725) 3.831 22.586 ( -1.639 0.000 2.299) 2.823 22.586 ( 1.639 0.000 2.299) 2.823 27.037 ( -0.100 0.000 0.108) 0.148 27.037 ( 0.100 0.000 0.108) 0.148 27.159 ( -0.279 0.000 -0.646) 0.704 27.159 ( 0.279 0.000 -0.646) 0.704 36.003 ( -1.151 0.000 2.567) 2.814 36.003 ( 1.151 0.000 2.567) 2.814 36.394 ( -7.318 0.000 -13.253) 15.139 36.394 ( 7.318 0.000 -13.253) 15.139 37.955 ( -3.089 0.000 -4.901) 5.793 37.955 ( 3.089 0.000 -4.901) 5.793 38.483 ( -6.244 0.000 -7.361) 9.653 38.483 ( 6.244 0.000 -7.361) 9.653 ======================= Grid point 217 (77/96) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( 0.000 2.563 -2.940) 3.901 3.560 ( 0.000 16.808 -2.827) 17.044 4.200 ( 0.000 -6.574 27.948) 28.710 4.270 ( 0.000 2.059 19.554) 19.662 4.497 ( 0.000 -2.004 10.466) 10.656 4.950 ( 0.000 1.007 -6.616) 6.692 5.031 ( 0.000 -0.164 -7.254) 7.256 5.318 ( 0.000 -16.390 -15.900) 22.835 5.700 ( 0.000 1.967 1.779) 2.653 5.777 ( 0.000 -0.634 -2.866) 2.936 5.999 ( 0.000 9.336 2.825) 9.754 6.056 ( 0.000 6.894 -2.080) 7.201 6.706 ( 0.000 1.142 7.882) 7.965 6.751 ( 0.000 5.107 10.477) 11.655 6.865 ( 0.000 6.112 3.525) 7.056 7.222 ( 0.000 -2.934 -0.764) 3.032 7.339 ( 0.000 3.748 15.128) 15.585 7.612 ( 0.000 -0.656 11.347) 11.366 7.919 ( 0.000 -1.437 -4.047) 4.294 7.925 ( 0.000 -5.017 8.375) 9.763 8.240 ( 0.000 2.320 3.844) 4.490 8.255 ( 0.000 6.311 -5.190) 8.171 8.505 ( 0.000 -0.763 -6.010) 6.058 8.825 ( 0.000 -8.475 -17.181) 19.157 9.230 ( 0.000 -6.893 18.454) 19.699 9.337 ( 0.000 -10.144 11.217) 15.123 9.405 ( 0.000 -4.039 7.744) 8.734 9.594 ( 0.000 -1.872 13.408) 13.538 9.709 ( 0.000 0.528 8.884) 8.900 9.952 ( 0.000 4.116 6.702) 7.865 9.992 ( 0.000 1.768 6.352) 6.594 10.105 ( 0.000 -3.524 26.817) 27.048 10.242 ( 0.000 6.281 -7.184) 9.543 10.706 ( 0.000 -2.701 0.004) 2.701 10.999 ( 0.000 2.385 -1.403) 2.767 11.148 ( 0.000 -2.032 1.183) 2.351 11.299 ( 0.000 1.761 -0.152) 1.768 11.368 ( 0.000 1.028 -13.212) 13.252 12.825 ( 0.000 2.887 3.326) 4.404 12.862 ( 0.000 2.846 0.876) 2.978 13.042 ( 0.000 -0.420 -1.951) 1.996 13.085 ( 0.000 -1.582 -4.487) 4.758 13.200 ( 0.000 2.722 1.063) 2.922 13.248 ( 0.000 2.295 -1.722) 2.869 14.465 ( 0.000 -1.236 4.749) 4.907 14.554 ( 0.000 -3.214 1.000) 3.366 15.594 ( 0.000 0.948 4.274) 4.378 15.699 ( 0.000 -1.407 3.752) 4.007 15.907 ( 0.000 1.178 -8.739) 8.818 15.987 ( 0.000 -0.751 -7.736) 7.772 16.286 ( 0.000 -0.108 13.370) 13.371 16.369 ( 0.000 -2.365 12.101) 12.330 16.812 ( 0.000 -0.432 -8.961) 8.972 16.899 ( 0.000 -3.028 -10.447) 10.877 17.203 ( 0.000 -0.115 -2.469) 2.472 17.211 ( 0.000 -0.490 -2.494) 2.542 17.479 ( 0.000 2.398 -1.565) 2.864 17.492 ( 0.000 2.496 -2.947) 3.862 18.146 ( 0.000 -1.833 3.669) 4.101 18.223 ( 0.000 -3.353 -0.267) 3.364 18.367 ( 0.000 3.563 -0.258) 3.573 18.486 ( 0.000 0.940 -5.015) 5.103 22.459 ( 0.000 0.209 5.610) 5.614 22.488 ( 0.000 -0.440 4.423) 4.445 22.531 ( 0.000 0.696 2.690) 2.778 22.622 ( 0.000 -1.234 -2.530) 2.815 27.069 ( 0.000 -1.043 0.093) 1.047 27.089 ( 0.000 -1.453 -0.814) 1.666 27.144 ( 0.000 1.266 0.340) 1.311 27.172 ( 0.000 0.702 -1.069) 1.279 35.989 ( 0.000 3.026 -0.116) 3.028 36.018 ( 0.000 0.368 -2.865) 2.888 36.102 ( 0.000 3.569 2.568) 4.397 36.595 ( 0.000 -5.117 -20.043) 20.686 37.756 ( 0.000 3.173 2.292) 3.914 37.988 ( 0.000 -1.332 -6.557) 6.691 38.308 ( 0.000 3.384 -0.270) 3.395 38.691 ( 0.000 -4.110 -16.508) 17.012 ======================= Grid point 218 (78/96) ======================= q-point: ( 0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.547 ( 1.521 7.450 -1.466) 7.744 3.602 ( 3.327 13.307 -1.992) 13.861 4.078 ( -6.909 -4.905 18.674) 20.507 4.210 ( -7.249 0.801 11.226) 13.387 4.593 ( 6.854 -4.462 15.966) 17.939 4.852 ( -3.647 1.601 0.046) 3.983 5.141 ( 5.370 -2.330 -7.907) 9.838 5.312 ( -1.247 -9.000 -11.333) 14.526 5.740 ( -1.097 3.797 2.146) 4.498 5.813 ( 9.845 0.726 1.863) 10.046 5.995 ( -1.726 3.935 0.296) 4.307 6.102 ( 4.001 0.946 -1.267) 4.302 6.650 ( -8.438 3.270 6.795) 11.316 6.695 ( -1.436 0.730 3.252) 3.629 6.951 ( 6.884 7.106 6.104) 11.625 7.239 ( 1.662 -0.251 -2.406) 2.935 7.419 ( 8.183 3.504 17.630) 19.750 7.576 ( -2.443 3.656 10.266) 11.168 7.885 ( -0.171 0.192 -2.519) 2.532 7.998 ( 1.637 -6.789 0.884) 7.039 8.210 ( -0.219 3.579 -0.636) 3.641 8.355 ( 6.801 1.581 5.477) 8.875 8.571 ( 6.056 -0.544 -5.772) 8.384 8.848 ( 1.103 -8.068 -15.898) 17.862 9.170 ( -5.819 -5.467 17.557) 19.287 9.283 ( -4.717 -9.311 11.036) 15.190 9.355 ( -0.707 -1.780 4.333) 4.737 9.600 ( -0.687 -3.040 12.469) 12.852 9.707 ( 0.064 1.829 12.153) 12.290 9.837 ( -9.346 3.546 5.007) 11.180 9.958 ( -3.686 -0.034 7.859) 8.681 10.064 ( -4.380 -4.503 22.627) 23.482 10.347 ( 8.299 4.123 -2.709) 9.654 10.682 ( -2.070 -1.589 0.373) 2.636 10.907 ( -7.952 2.862 -1.020) 8.513 11.124 ( -2.281 -2.496 2.080) 3.969 11.302 ( 0.845 1.867 -4.941) 5.349 11.389 ( 1.291 1.664 -9.055) 9.296 12.813 ( -0.851 2.417 2.603) 3.652 12.859 ( -0.565 2.940 2.055) 3.631 13.045 ( 0.473 -0.178 -3.000) 3.042 13.097 ( 0.826 -0.726 -3.389) 3.563 13.225 ( 2.100 1.885 0.504) 2.867 13.258 ( 1.044 1.245 -1.071) 1.946 14.438 ( -2.113 -0.829 4.483) 5.025 14.529 ( -2.366 -1.784 1.524) 3.332 15.669 ( 6.577 0.169 3.578) 7.489 15.739 ( 3.693 -1.310 3.766) 5.435 15.937 ( 2.476 0.998 -6.712) 7.224 16.008 ( 1.779 -0.718 -6.078) 6.373 16.311 ( 2.229 -0.541 10.110) 10.367 16.383 ( 1.572 -2.042 10.329) 10.646 16.762 ( -4.429 -0.556 -8.021) 9.179 16.864 ( -3.555 -2.687 -9.482) 10.477 17.188 ( -0.657 -1.111 -2.532) 2.842 17.227 ( 0.554 -1.020 -2.384) 2.651 17.464 ( -0.723 2.823 -2.163) 3.629 17.497 ( 0.062 2.887 -2.281) 3.680 18.140 ( -0.262 -1.182 2.548) 2.821 18.240 ( 1.397 -3.178 -0.336) 3.488 18.336 ( -2.703 3.501 -0.308) 4.434 18.465 ( -1.955 0.621 -4.527) 4.970 22.459 ( 0.138 0.267 5.090) 5.099 22.499 ( 0.588 -0.736 4.086) 4.193 22.531 ( 0.241 0.900 3.063) 3.201 22.618 ( -0.371 -1.103 -1.494) 1.894 27.048 ( -1.236 -0.921 -0.179) 1.552 27.103 ( -0.547 -1.924 -0.589) 2.086 27.121 ( -0.345 1.734 0.058) 1.769 27.181 ( 0.262 0.662 -0.645) 0.961 35.989 ( 0.308 2.550 -0.930) 2.732 36.031 ( 0.522 0.338 0.261) 0.674 36.143 ( 4.016 3.442 -1.286) 5.443 36.571 ( -2.352 -4.483 -18.968) 19.632 37.793 ( 3.359 2.525 0.977) 4.314 37.990 ( 0.113 -1.206 -6.638) 6.748 38.329 ( 1.956 3.063 -0.857) 3.734 38.664 ( -2.564 -3.546 -15.342) 15.954 ======================= Grid point 219 (79/96) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.565 ( 0.408 11.476 1.105) 11.536 3.647 ( -0.295 14.093 0.583) 14.108 3.994 ( -0.959 -5.258 6.955) 8.772 4.057 ( -5.251 -2.500 1.619) 6.037 4.688 ( 1.948 -4.967 15.369) 16.269 4.799 ( -2.896 -1.796 10.408) 10.952 5.221 ( 3.130 -1.701 -3.533) 5.017 5.315 ( 1.822 -1.235 -7.381) 7.702 5.770 ( 4.037 5.085 4.478) 7.888 5.929 ( -0.816 -0.866 7.147) 7.245 6.101 ( 12.161 0.118 -2.209) 12.361 6.159 ( 2.840 -2.874 0.235) 4.047 6.426 ( -11.938 0.835 7.503) 14.125 6.622 ( -6.664 0.912 -2.854) 7.306 7.108 ( 7.433 8.715 0.128) 11.454 7.278 ( 1.124 5.790 -3.101) 6.663 7.535 ( 0.728 2.789 3.622) 4.629 7.699 ( 16.982 0.582 18.696) 25.263 7.864 ( -7.993 0.881 -12.351) 14.738 8.004 ( 7.461 -1.944 6.488) 10.076 8.261 ( 1.358 -0.293 8.207) 8.323 8.400 ( -5.196 -3.177 9.654) 11.414 8.730 ( 8.069 0.389 -5.119) 9.564 8.854 ( 0.679 -2.398 -10.591) 10.880 9.053 ( -3.246 -3.530 7.917) 9.255 9.198 ( -3.268 -8.114 3.701) 9.498 9.399 ( 2.443 -0.322 8.811) 9.149 9.519 ( -8.160 -1.768 10.088) 13.095 9.676 ( -1.457 0.520 9.022) 9.154 9.712 ( 0.081 -0.068 14.205) 14.206 9.868 ( -3.815 -3.381 9.168) 10.489 9.942 ( -6.564 -5.031 18.880) 20.612 10.454 ( 0.207 2.051 0.142) 2.066 10.621 ( -6.940 -1.725 -1.021) 7.223 10.782 ( 2.183 4.939 -0.029) 5.400 11.054 ( -4.696 -1.312 0.773) 4.937 11.336 ( 2.222 1.750 -5.450) 6.140 11.403 ( -0.140 1.911 -6.316) 6.600 12.801 ( -0.104 2.057 2.597) 3.314 12.837 ( -1.401 2.586 2.847) 4.093 13.064 ( 1.197 0.539 -3.606) 3.838 13.105 ( -0.253 0.635 -3.186) 3.258 13.272 ( 2.109 -0.088 0.048) 2.112 13.288 ( 1.461 -0.668 0.246) 1.625 14.402 ( -0.896 0.453 3.964) 4.089 14.467 ( -3.240 0.349 2.336) 4.010 15.828 ( 7.434 -1.054 2.285) 7.849 15.838 ( 5.532 -1.502 4.036) 7.011 15.983 ( 1.286 0.757 -1.320) 1.992 16.037 ( 0.311 -0.586 -1.912) 2.023 16.372 ( 3.828 -0.666 2.203) 4.466 16.448 ( 4.713 -2.189 4.578) 6.925 16.644 ( -6.462 0.019 -6.013) 8.827 16.752 ( -6.894 -2.162 -6.263) 9.562 17.184 ( 0.367 -2.793 -2.466) 3.743 17.224 ( -0.796 -2.853 -2.340) 3.775 17.461 ( 0.485 3.831 -2.411) 4.552 17.492 ( -0.513 3.571 -2.269) 4.262 18.146 ( 0.979 0.286 0.927) 1.379 18.250 ( -2.533 1.210 -0.913) 2.952 18.294 ( 1.084 -0.590 -0.480) 1.324 18.410 ( -3.129 -0.179 -3.421) 4.640 22.467 ( 0.601 0.270 4.325) 4.375 22.497 ( -0.583 -0.264 3.141) 3.206 22.551 ( 1.471 0.278 3.698) 3.989 22.605 ( -0.882 -0.773 0.647) 1.339 27.029 ( -0.432 -0.606 -0.202) 0.771 27.064 ( -1.989 -0.152 -0.230) 2.008 27.140 ( 1.110 0.016 -0.294) 1.148 27.177 ( -0.540 0.445 -0.457) 0.836 36.003 ( 0.888 2.043 -0.483) 2.279 36.033 ( -0.314 0.858 1.519) 1.773 36.255 ( 6.302 1.763 -6.779) 9.422 36.499 ( -4.517 -2.798 -15.988) 16.848 37.878 ( 4.305 1.082 -2.048) 4.889 37.986 ( -0.689 -0.835 -6.338) 6.430 38.389 ( 3.874 2.010 -3.119) 5.364 38.589 ( -4.563 -1.978 -12.033) 13.020 ======================= Grid point 220 (80/96) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.597 ( -2.946 13.990 1.288) 14.355 3.597 ( 2.946 13.990 1.288) 14.355 4.004 ( -1.130 -4.822 0.803) 5.018 4.004 ( 1.130 -4.822 0.803) 5.018 4.727 ( -2.913 -4.230 14.424) 15.311 4.727 ( 2.913 -4.230 14.424) 15.311 5.302 ( -3.478 -0.760 -3.276) 4.838 5.302 ( 3.478 -0.760 -3.276) 4.838 5.882 ( -4.696 2.925 5.966) 8.137 5.882 ( 4.696 2.925 5.966) 8.137 6.204 ( -6.002 -1.281 4.921) 7.867 6.204 ( 6.002 -1.281 4.921) 7.867 6.414 ( -12.553 -0.679 -2.961) 12.916 6.414 ( 12.553 -0.679 -2.961) 12.916 7.237 ( -4.717 10.131 -2.846) 11.532 7.237 ( 4.717 10.131 -2.846) 11.532 7.650 ( -9.325 -1.083 -5.245) 10.753 7.650 ( 9.325 -1.083 -5.245) 10.753 8.083 ( -12.898 -2.137 12.029) 17.765 8.083 ( 12.898 -2.137 12.029) 17.765 8.224 ( -1.678 0.005 10.693) 10.823 8.224 ( 1.678 0.005 10.693) 10.824 8.855 ( -2.943 0.635 -4.896) 5.748 8.855 ( 2.943 0.635 -4.896) 5.748 9.091 ( -6.385 -3.202 -1.937) 7.401 9.091 ( 6.385 -3.202 -1.937) 7.401 9.411 ( -1.499 -3.842 12.662) 13.316 9.411 ( 1.499 -3.842 12.662) 13.316 9.712 ( -1.225 -1.101 12.246) 12.356 9.712 ( 1.225 -1.101 12.246) 12.356 9.839 ( -1.949 -4.365 14.210) 14.992 9.839 ( 1.949 -4.365 14.210) 14.992 10.469 ( -4.167 1.374 -1.085) 4.519 10.469 ( 4.167 1.374 -1.085) 4.519 10.924 ( -7.685 1.295 0.076) 7.794 10.924 ( 7.685 1.295 0.076) 7.794 11.382 ( -1.821 1.719 -5.182) 5.755 11.382 ( 1.821 1.719 -5.182) 5.755 12.810 ( -0.959 2.164 2.915) 3.755 12.810 ( 0.959 2.164 2.915) 3.755 13.089 ( -1.122 1.007 -3.536) 3.844 13.089 ( 1.122 1.007 -3.536) 3.844 13.301 ( -0.456 -1.328 0.417) 1.464 13.301 ( 0.456 -1.328 0.417) 1.464 14.411 ( -1.761 1.226 3.184) 3.840 14.411 ( 1.761 1.226 3.184) 3.840 15.920 ( -1.334 -2.069 2.963) 3.852 15.920 ( 1.334 -2.069 2.963) 3.852 16.006 ( -2.574 0.502 1.274) 2.916 16.006 ( 2.574 0.502 1.274) 2.916 16.477 ( -5.457 -1.136 -3.735) 6.710 16.477 ( 5.457 -1.136 -3.735) 6.710 16.603 ( -6.214 -1.050 -1.645) 6.513 16.603 ( 6.214 -1.050 -1.645) 6.513 17.201 ( -1.165 -3.686 -2.367) 4.533 17.201 ( 1.165 -3.686 -2.367) 4.533 17.477 ( -0.846 4.050 -2.455) 4.811 17.477 ( 0.846 4.050 -2.455) 4.811 18.185 ( -2.763 1.770 -0.143) 3.285 18.185 ( 2.763 1.770 -0.143) 3.285 18.344 ( -3.022 -1.145 -2.059) 3.832 18.344 ( 3.022 -1.145 -2.059) 3.832 22.482 ( -0.783 0.126 3.571) 3.658 22.482 ( 0.783 0.126 3.571) 3.658 22.582 ( -1.386 -0.328 2.592) 2.957 22.582 ( 1.386 -0.328 2.592) 2.957 27.033 ( -0.891 -0.270 -0.195) 0.951 27.033 ( 0.891 -0.270 -0.195) 0.951 27.161 ( -0.954 0.159 -0.357) 1.031 27.161 ( 0.954 0.159 -0.357) 1.031 36.021 ( -0.783 1.485 0.678) 1.811 36.021 ( 0.783 1.485 0.678) 1.811 36.387 ( -6.079 -0.544 -11.716) 13.211 36.387 ( 6.079 -0.544 -11.716) 13.211 37.953 ( -2.640 -0.146 -4.839) 5.514 37.953 ( 2.640 -0.146 -4.839) 5.514 38.485 ( -5.104 0.148 -7.360) 8.958 38.485 ( 5.104 0.148 -7.360) 8.958 ======================= Grid point 224 (81/96) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 0.000 8.175 9.260) 12.352 3.821 ( 0.000 -3.403 11.722) 12.206 4.216 ( 0.000 16.815 5.690) 17.752 4.331 ( 0.000 3.041 15.662) 15.954 4.445 ( 0.000 -1.389 7.626) 7.752 4.783 ( 0.000 -22.699 -11.062) 25.250 5.029 ( 0.000 -0.187 -6.658) 6.660 5.032 ( 0.000 -1.937 -7.794) 8.031 5.752 ( 0.000 1.978 -0.572) 2.059 5.774 ( 0.000 -0.166 -1.673) 1.681 6.176 ( 0.000 5.134 0.284) 5.142 6.185 ( 0.000 3.830 -1.382) 4.071 6.776 ( 0.000 4.250 7.795) 8.879 6.828 ( 0.000 0.624 6.171) 6.202 6.994 ( 0.000 5.858 5.872) 8.294 7.122 ( 0.000 -5.757 6.986) 9.052 7.485 ( 0.000 8.309 15.067) 17.207 7.598 ( 0.000 -1.501 13.530) 13.613 7.851 ( 0.000 -1.654 3.004) 3.429 7.869 ( 0.000 -2.817 -0.887) 2.953 8.322 ( 0.000 4.954 8.188) 9.570 8.387 ( 0.000 6.815 -13.580) 15.195 8.436 ( 0.000 -5.278 -1.321) 5.441 8.593 ( 0.000 -11.466 -12.386) 16.878 9.117 ( 0.000 -2.664 15.519) 15.746 9.142 ( 0.000 -5.706 11.571) 12.901 9.352 ( 0.000 1.168 1.520) 1.917 9.462 ( 0.000 -7.462 2.097) 7.751 9.822 ( 0.000 7.280 15.468) 17.095 9.973 ( 0.000 -5.717 14.487) 15.574 10.026 ( 0.000 2.459 11.395) 11.658 10.049 ( 0.000 0.034 15.114) 15.114 10.415 ( 0.000 8.943 -6.312) 10.946 10.597 ( 0.000 -7.165 -4.974) 8.722 11.040 ( 0.000 1.788 3.619) 4.037 11.091 ( 0.000 -2.819 4.058) 4.941 11.354 ( 0.000 2.554 -3.593) 4.408 11.384 ( 0.000 -0.059 -7.714) 7.714 12.892 ( 0.000 2.551 2.258) 3.407 12.913 ( 0.000 0.951 1.222) 1.548 13.043 ( 0.000 0.614 -3.517) 3.570 13.060 ( 0.000 -0.800 -4.424) 4.496 13.256 ( 0.000 2.029 0.373) 2.063 13.278 ( 0.000 0.189 -0.814) 0.836 14.447 ( 0.000 0.060 3.568) 3.568 14.480 ( 0.000 -2.925 2.184) 3.651 15.623 ( 0.000 1.641 3.835) 4.171 15.662 ( 0.000 -1.853 3.521) 3.979 15.936 ( 0.000 1.389 -8.058) 8.177 15.965 ( 0.000 -1.206 -7.721) 7.815 16.290 ( 0.000 0.611 12.379) 12.394 16.318 ( 0.000 -1.992 11.794) 11.961 16.807 ( 0.000 0.298 -9.351) 9.356 16.835 ( 0.000 -2.323 -9.960) 10.227 17.202 ( 0.000 -0.015 -2.237) 2.237 17.204 ( 0.000 -0.210 -2.175) 2.185 17.528 ( 0.000 1.612 -2.088) 2.638 17.535 ( 0.000 1.027 -2.677) 2.867 18.124 ( 0.000 0.091 1.704) 1.706 18.153 ( 0.000 -2.558 0.291) 2.574 18.442 ( 0.000 3.021 -0.572) 3.075 18.487 ( 0.000 -0.999 -2.471) 2.665 22.466 ( 0.000 0.403 5.133) 5.148 22.477 ( 0.000 -0.555 4.699) 4.731 22.554 ( 0.000 1.390 1.563) 2.091 22.588 ( 0.000 -1.707 -0.411) 1.756 27.054 ( 0.000 -0.213 -0.315) 0.380 27.062 ( 0.000 -0.897 -0.662) 1.115 27.168 ( 0.000 0.875 0.096) 0.881 27.179 ( 0.000 -0.088 -0.462) 0.470 36.025 ( 0.000 0.529 1.348) 1.448 36.026 ( 0.000 0.282 -0.816) 0.864 36.247 ( 0.000 8.854 -7.817) 11.811 36.443 ( 0.000 -8.513 -15.147) 17.375 37.843 ( 0.000 4.460 1.919) 4.855 37.934 ( 0.000 -3.594 -0.341) 3.611 38.420 ( 0.000 6.536 -8.668) 10.857 38.570 ( 0.000 -6.738 -13.841) 15.394 ======================= Grid point 225 (82/96) ======================= q-point: ( 0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.693 ( 4.445 7.664 8.446) 12.241 3.846 ( 2.071 -3.459 11.401) 12.093 4.134 ( -6.282 17.619 1.040) 18.734 4.271 ( -6.185 4.685 9.115) 11.970 4.459 ( 1.247 -5.703 8.984) 10.714 4.682 ( -5.070 -17.697 -3.850) 18.808 5.131 ( 7.975 1.021 -5.113) 9.528 5.165 ( 8.552 -2.867 -6.883) 11.346 5.792 ( 1.438 2.288 1.520) 3.100 5.835 ( 4.687 -0.720 0.608) 4.781 6.082 ( -4.881 3.413 1.375) 6.112 6.120 ( -3.726 0.155 0.469) 3.759 6.717 ( -7.778 2.881 1.981) 8.528 6.741 ( -4.520 1.345 4.056) 6.221 7.106 ( 8.787 6.557 6.497) 12.744 7.211 ( 6.983 -2.830 5.689) 9.442 7.545 ( 5.610 7.603 17.255) 19.673 7.665 ( 5.239 1.220 11.106) 12.340 7.818 ( -1.948 -2.268 3.778) 4.818 7.897 ( 1.432 -4.007 -2.502) 4.936 8.322 ( -1.810 6.169 -1.435) 6.588 8.381 ( 0.421 0.545 0.241) 0.730 8.527 ( 7.801 -1.907 -5.647) 9.817 8.630 ( 4.266 -10.364 -11.005) 15.707 9.064 ( -4.148 -2.942 11.845) 12.891 9.091 ( -4.417 -5.931 11.127) 13.361 9.371 ( 2.751 3.785 3.024) 5.571 9.494 ( 1.935 -6.323 5.931) 8.883 9.787 ( -3.142 5.232 13.390) 14.715 9.890 ( -8.395 -1.067 7.241) 11.138 9.948 ( -6.221 -1.109 15.149) 16.415 9.967 ( -7.173 -2.044 17.075) 18.633 10.473 ( 4.221 6.826 -4.281) 9.096 10.610 ( 0.335 -5.162 -3.454) 6.220 10.972 ( -5.361 3.188 2.235) 6.625 11.049 ( -3.131 -3.839 3.381) 5.998 11.366 ( 1.098 3.011 -4.243) 5.318 11.406 ( 1.374 -0.453 -5.071) 5.273 12.875 ( -1.239 2.648 1.442) 3.260 12.903 ( -1.034 0.422 1.400) 1.791 13.056 ( 1.192 1.077 -3.405) 3.765 13.079 ( 1.483 -0.944 -3.204) 3.655 13.263 ( 0.519 1.329 0.118) 1.432 13.276 ( -0.143 0.173 -0.705) 0.740 14.436 ( -0.763 0.918 3.465) 3.665 14.477 ( -0.459 -2.592 2.494) 3.626 15.679 ( 5.055 0.904 3.413) 6.166 15.707 ( 4.047 -1.510 3.325) 5.451 15.961 ( 2.105 1.208 -5.994) 6.467 15.987 ( 1.874 -1.137 -5.837) 6.234 16.308 ( 1.805 0.496 9.337) 9.523 16.336 ( 1.817 -1.957 9.480) 9.849 16.761 ( -4.068 0.733 -8.159) 9.146 16.799 ( -3.487 -2.748 -8.844) 9.895 17.180 ( -1.514 0.391 -2.478) 2.930 17.199 ( -0.938 -1.231 -2.469) 2.914 17.526 ( 0.103 2.159 -2.190) 3.077 17.541 ( 0.365 0.821 -2.238) 2.411 18.133 ( 0.982 0.683 1.027) 1.576 18.171 ( 1.621 -2.716 0.013) 3.163 18.412 ( -2.790 3.093 -0.611) 4.210 18.460 ( -2.528 -1.234 -2.284) 3.624 22.468 ( 0.243 0.536 4.697) 4.734 22.482 ( 0.403 -0.744 4.333) 4.415 22.555 ( 0.185 1.363 2.065) 2.481 22.588 ( -0.066 -1.566 0.346) 1.605 27.041 ( -0.854 0.338 -0.456) 1.025 27.062 ( -0.397 -1.567 -0.634) 1.736 27.159 ( -0.455 1.503 0.043) 1.571 27.182 ( -0.024 -0.549 -0.244) 0.601 36.029 ( 0.505 0.982 -0.853) 1.395 36.037 ( 0.708 0.075 -0.350) 0.793 36.268 ( 1.878 7.542 -7.350) 10.697 36.437 ( -0.598 -7.455 -14.109) 15.969 37.864 ( 1.925 3.740 0.479) 4.233 37.942 ( 0.711 -3.136 -1.536) 3.564 38.428 ( 0.767 5.759 -7.960) 9.854 38.559 ( -1.021 -5.860 -12.720) 14.042 ======================= Grid point 226 (83/96) ======================= q-point: ( 0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( 4.660 6.425 6.422) 10.210 3.880 ( 0.885 -3.310 7.451) 8.201 4.040 ( -1.846 16.513 -3.058) 16.895 4.126 ( -6.650 12.311 4.098) 14.580 4.457 ( -0.874 -13.529 5.492) 14.627 4.586 ( -5.299 -16.364 6.086) 18.246 5.277 ( 5.021 4.128 -0.382) 6.511 5.319 ( 5.247 0.475 -2.805) 5.969 5.823 ( 2.877 0.571 6.579) 7.203 5.863 ( -0.192 -3.524 7.822) 8.582 6.112 ( 5.592 1.680 2.108) 6.207 6.140 ( 6.508 -0.597 -1.042) 6.618 6.504 ( -11.664 5.490 -1.043) 12.933 6.606 ( -9.145 -2.945 -3.283) 10.153 7.315 ( 10.401 7.758 1.966) 13.124 7.372 ( 8.434 1.777 3.968) 9.489 7.631 ( -2.335 5.719 8.242) 10.300 7.771 ( 4.282 3.112 6.552) 8.423 7.812 ( 1.639 -2.700 6.232) 6.987 7.942 ( 6.556 -4.298 0.227) 7.843 8.271 ( -3.142 1.359 1.917) 3.924 8.324 ( -6.520 -3.288 6.427) 9.728 8.726 ( 10.205 -0.016 -6.761) 12.242 8.777 ( 8.503 -3.896 -8.405) 12.574 8.993 ( -1.456 -1.472 6.517) 6.838 9.023 ( -0.824 -5.420 5.530) 7.786 9.413 ( -2.142 1.757 9.835) 10.217 9.465 ( -7.202 -2.669 11.319) 13.679 9.711 ( -4.353 2.577 6.167) 7.976 9.733 ( -0.876 1.742 11.190) 11.358 9.791 ( -6.542 -3.223 12.249) 14.256 9.822 ( -5.824 -5.072 17.697) 19.309 10.508 ( -1.602 2.920 -0.583) 3.381 10.573 ( -4.342 -2.738 -1.461) 5.337 10.901 ( 0.372 5.355 0.017) 5.368 10.999 ( -1.663 -3.587 0.778) 4.029 11.391 ( 1.192 2.489 -3.091) 4.143 11.423 ( 0.159 -0.280 -3.091) 3.107 12.853 ( -0.633 2.167 1.236) 2.574 12.875 ( -1.414 0.447 1.377) 2.024 13.086 ( 1.561 1.324 -2.787) 3.458 13.108 ( 0.978 -0.463 -2.290) 2.533 13.270 ( 0.070 0.005 -0.715) 0.718 13.275 ( 0.061 -0.446 0.006) 0.450 14.426 ( 0.017 1.662 3.361) 3.749 14.460 ( -1.119 -1.072 2.836) 3.232 15.804 ( 6.013 -0.635 3.013) 6.756 15.809 ( 5.165 -0.975 3.171) 6.138 16.001 ( 1.162 0.876 -1.049) 1.794 16.021 ( 0.736 -0.894 -1.331) 1.765 16.368 ( 4.021 0.526 1.977) 4.511 16.397 ( 4.083 -2.102 2.889) 5.426 16.655 ( -5.710 1.155 -5.683) 8.138 16.696 ( -6.075 -2.560 -6.031) 8.935 17.149 ( -1.202 -0.316 -2.544) 2.831 17.168 ( -1.760 -1.953 -2.573) 3.679 17.534 ( 0.571 2.244 -2.242) 3.224 17.546 ( 0.102 1.125 -2.201) 2.474 18.168 ( 2.440 1.749 -0.029) 3.002 18.217 ( 2.554 -2.523 -0.792) 3.676 18.338 ( -3.784 2.897 -0.536) 4.795 18.390 ( -3.913 -1.701 -1.810) 4.635 22.476 ( 0.469 0.512 3.904) 3.966 22.488 ( 0.083 -0.553 3.433) 3.479 22.563 ( 0.522 0.826 3.091) 3.242 22.584 ( -0.312 -1.084 1.907) 2.216 27.027 ( -0.379 0.428 -0.553) 0.795 27.045 ( -1.020 -1.162 -0.680) 1.689 27.156 ( 0.180 1.117 0.106) 1.137 27.176 ( -0.503 -0.566 -0.068) 0.760 36.042 ( 0.661 1.217 -2.408) 2.778 36.050 ( 0.411 0.449 -1.915) 2.009 36.319 ( 2.800 4.015 -7.198) 8.705 36.416 ( -1.487 -4.534 -11.528) 12.477 37.912 ( 2.370 1.958 -2.669) 4.071 37.956 ( 0.401 -1.877 -3.908) 4.354 38.451 ( 1.486 3.481 -6.829) 7.808 38.529 ( -1.816 -3.390 -9.962) 10.679 ======================= Grid point 227 (84/96) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.874 ( -2.436 1.102 3.367) 4.299 3.874 ( 2.436 1.102 3.367) 4.299 4.033 ( -1.402 16.814 0.750) 16.889 4.033 ( 1.402 16.814 0.750) 16.889 4.480 ( -3.704 -17.000 6.890) 18.714 4.480 ( 3.704 -17.000 6.890) 18.714 5.349 ( -1.825 2.695 1.835) 3.736 5.349 ( 1.825 2.695 1.835) 3.736 5.873 ( -0.628 -1.612 10.547) 10.688 5.873 ( 0.628 -1.612 10.547) 10.688 6.251 ( -8.473 3.620 3.792) 9.964 6.251 ( 8.473 3.620 3.792) 9.964 6.379 ( -10.875 -2.211 -9.135) 14.373 6.379 ( 10.875 -2.211 -9.135) 14.373 7.486 ( -4.960 10.338 2.375) 11.710 7.486 ( 4.960 10.338 2.375) 11.710 7.617 ( -8.931 -2.199 -1.899) 9.392 7.617 ( 8.931 -2.199 -1.899) 9.392 8.029 ( -6.552 -2.427 3.200) 7.685 8.029 ( 6.552 -2.427 3.200) 7.685 8.193 ( -0.935 -1.971 14.079) 14.247 8.193 ( 0.935 -1.971 14.079) 14.247 8.873 ( -1.713 0.668 -7.540) 7.761 8.873 ( 1.713 0.668 -7.540) 7.761 9.026 ( -2.311 -1.740 -1.366) 3.199 9.026 ( 2.311 -1.740 -1.366) 3.199 9.319 ( -0.491 -3.233 14.084) 14.459 9.319 ( 0.491 -3.233 14.084) 14.459 9.689 ( -1.259 -0.881 18.822) 18.885 9.689 ( 1.259 -0.881 18.822) 18.885 9.771 ( -1.263 -1.369 7.106) 7.346 9.771 ( 1.263 -1.369 7.106) 7.346 10.486 ( -1.701 0.244 -0.596) 1.819 10.486 ( 1.701 0.244 -0.596) 1.819 10.955 ( -3.001 1.078 -0.640) 3.252 10.955 ( 3.001 1.078 -0.640) 3.252 11.414 ( -0.927 0.886 -2.368) 2.693 11.414 ( 0.927 0.886 -2.368) 2.693 12.853 ( -0.583 1.236 1.397) 1.954 12.853 ( 0.583 1.236 1.397) 1.954 13.112 ( -0.652 0.753 -2.335) 2.538 13.112 ( 0.652 0.753 -2.335) 2.538 13.273 ( -0.206 -0.892 -0.335) 0.975 13.273 ( 0.206 -0.892 -0.335) 0.975 14.437 ( -0.929 0.831 3.123) 3.362 14.437 ( 0.929 0.831 3.123) 3.362 15.879 ( -0.227 -1.274 3.200) 3.452 15.879 ( 0.227 -1.274 3.200) 3.452 16.013 ( -0.741 0.174 1.278) 1.488 16.013 ( 0.741 0.174 1.278) 1.488 16.454 ( -1.991 -0.679 -3.480) 4.067 16.454 ( 1.991 -0.679 -3.480) 4.067 16.584 ( -2.313 -0.563 -2.493) 3.447 16.584 ( 2.313 -0.563 -2.493) 3.447 17.141 ( -0.566 -1.529 -2.499) 2.984 17.141 ( 0.566 -1.529 -2.499) 2.984 17.544 ( -0.331 1.724 -2.324) 2.913 17.544 ( 0.331 1.724 -2.324) 2.913 18.228 ( -2.710 1.747 -0.886) 3.344 18.228 ( 2.710 1.747 -0.886) 3.344 18.313 ( -2.771 -1.378 -0.957) 3.240 18.313 ( 2.771 -1.378 -0.957) 3.240 22.485 ( -0.345 0.093 3.273) 3.293 22.485 ( 0.345 0.093 3.273) 3.293 22.575 ( -0.575 -0.216 3.114) 3.174 22.575 ( 0.575 -0.216 3.114) 3.174 27.028 ( -0.515 -0.158 -0.636) 0.834 27.028 ( 0.515 -0.158 -0.636) 0.834 27.164 ( -0.545 0.089 0.061) 0.556 27.164 ( 0.545 0.089 0.061) 0.556 36.052 ( -0.204 0.994 -2.856) 3.031 36.052 ( 0.204 0.994 -2.856) 3.031 36.375 ( -2.452 -0.415 -8.749) 9.096 36.375 ( 2.452 -0.415 -8.749) 9.096 37.950 ( -1.088 -0.087 -4.738) 4.862 37.950 ( 1.088 -0.087 -4.738) 4.862 38.488 ( -1.981 0.089 -7.359) 7.621 38.488 ( 1.981 0.089 -7.359) 7.621 ======================= Grid point 245 (85/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.376 ( 0.000 0.000 -3.199) 3.199 3.376 ( 0.000 0.000 3.199) 3.199 4.577 ( 0.000 0.000 -6.806) 6.806 4.577 ( 0.000 0.000 6.806) 6.806 4.740 ( 0.000 0.000 -10.315) 10.315 4.740 ( 0.000 0.000 10.315) 10.315 5.111 ( 0.000 0.000 -18.863) 18.863 5.111 ( 0.000 0.000 18.863) 18.863 5.721 ( 0.000 0.000 -2.247) 2.247 5.721 ( 0.000 0.000 2.247) 2.247 5.930 ( 0.000 0.000 -1.944) 1.944 5.930 ( 0.000 0.000 1.944) 1.944 6.782 ( 0.000 0.000 -0.479) 0.479 6.782 ( 0.000 0.000 0.479) 0.479 6.996 ( 0.000 0.000 -14.034) 14.034 6.996 ( 0.000 0.000 14.034) 14.034 7.704 ( 0.000 0.000 -16.564) 16.564 7.704 ( 0.000 0.000 16.564) 16.564 7.843 ( 0.000 0.000 -11.992) 11.992 7.843 ( 0.000 0.000 11.992) 11.992 8.374 ( 0.000 0.000 -6.784) 6.784 8.374 ( 0.000 0.000 6.784) 6.784 8.458 ( 0.000 0.000 -22.392) 22.392 8.458 ( 0.000 0.000 22.392) 22.392 9.554 ( 0.000 0.000 -1.301) 1.301 9.554 ( 0.000 0.000 1.301) 1.301 9.698 ( 0.000 0.000 -12.142) 12.142 9.698 ( 0.000 0.000 12.143) 12.143 9.949 ( 0.000 0.000 -12.867) 12.867 9.949 ( 0.000 0.000 12.867) 12.867 9.974 ( 0.000 0.000 -6.079) 6.079 9.974 ( 0.000 0.000 6.079) 6.079 10.756 ( 0.000 0.000 -27.393) 27.393 10.756 ( 0.000 0.000 27.393) 27.393 10.830 ( 0.000 0.000 -5.836) 5.836 10.830 ( 0.000 0.000 5.836) 5.836 11.306 ( 0.000 0.000 -0.199) 0.199 11.306 ( 0.000 0.000 0.199) 0.199 12.838 ( 0.000 0.000 -0.492) 0.492 12.838 ( 0.000 0.000 0.492) 0.492 13.043 ( 0.000 0.000 -1.258) 1.258 13.043 ( 0.000 0.000 1.258) 1.258 13.186 ( 0.000 0.000 -0.961) 0.961 13.186 ( 0.000 0.000 0.961) 0.961 14.566 ( 0.000 0.000 -2.894) 2.894 14.566 ( 0.000 0.000 2.894) 2.894 15.712 ( 0.000 0.000 -7.775) 7.775 15.712 ( 0.000 0.000 7.775) 7.775 15.836 ( 0.000 0.000 -7.151) 7.151 15.836 ( 0.000 0.000 7.151) 7.151 16.578 ( 0.000 0.000 -13.509) 13.509 16.578 ( 0.000 0.000 13.509) 13.509 16.680 ( 0.000 0.000 -13.763) 13.763 16.680 ( 0.000 0.000 13.763) 13.763 17.184 ( 0.000 0.000 -0.448) 0.448 17.184 ( 0.000 0.000 0.448) 0.448 17.430 ( 0.000 0.000 -0.073) 0.073 17.430 ( 0.000 0.000 0.073) 0.073 18.285 ( 0.000 0.000 -1.325) 1.325 18.285 ( 0.000 0.000 1.325) 1.325 18.318 ( 0.000 0.000 -7.440) 7.440 18.318 ( 0.000 0.000 7.440) 7.440 22.546 ( 0.000 0.000 -0.766) 0.766 22.546 ( 0.000 0.000 0.766) 0.766 22.559 ( 0.000 0.000 -4.171) 4.171 22.559 ( 0.000 0.000 4.171) 4.171 27.099 ( 0.000 0.000 -0.583) 0.583 27.099 ( 0.000 0.000 0.583) 0.583 27.134 ( 0.000 0.000 -0.843) 0.843 27.134 ( 0.000 0.000 0.843) 0.843 35.957 ( 0.000 0.000 -1.760) 1.760 35.957 ( 0.000 0.000 1.760) 1.760 36.283 ( 0.000 0.000 -13.933) 13.933 36.283 ( 0.000 0.000 13.933) 13.933 37.814 ( 0.000 0.000 -6.834) 6.834 37.814 ( 0.000 0.000 6.834) 6.834 38.440 ( 0.000 0.000 -11.266) 11.266 38.440 ( 0.000 0.000 11.266) 11.266 ======================= Grid point 247 (86/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 2.997 0.000 -2.848) 4.134 3.415 ( 2.997 0.000 2.848) 4.134 4.336 ( -13.958 0.000 -4.454) 14.651 4.336 ( -13.958 0.000 4.454) 14.651 4.902 ( 8.150 0.000 -7.736) 11.237 4.902 ( 8.150 0.000 7.736) 11.237 5.124 ( 0.608 0.000 -13.545) 13.559 5.124 ( 0.608 0.000 13.545) 13.559 5.745 ( 2.560 0.000 -4.033) 4.777 5.745 ( 2.560 0.000 4.033) 4.777 6.014 ( 6.797 0.000 -4.288) 8.037 6.014 ( 6.797 0.000 4.288) 8.037 6.747 ( -3.632 0.000 -0.009) 3.632 6.747 ( -3.632 0.000 0.009) 3.632 7.001 ( 0.264 0.000 -11.818) 11.821 7.001 ( 0.264 0.000 11.818) 11.821 7.686 ( -1.791 0.000 -11.053) 11.197 7.686 ( -1.791 0.000 11.053) 11.197 7.840 ( 1.879 0.000 -14.819) 14.937 7.840 ( 1.879 0.000 14.819) 14.937 8.449 ( 7.052 0.000 -5.472) 8.926 8.449 ( 7.052 0.000 5.472) 8.926 8.528 ( 4.420 0.000 -19.545) 20.038 8.528 ( 4.420 0.000 19.545) 20.038 9.452 ( -8.284 0.000 -0.359) 8.292 9.452 ( -8.284 0.000 0.359) 8.292 9.630 ( -5.592 0.000 -11.298) 12.606 9.630 ( -5.592 0.000 11.298) 12.606 9.874 ( -2.534 0.000 -0.022) 2.534 9.874 ( -2.534 0.000 0.022) 2.534 10.074 ( 3.938 0.000 -7.849) 8.781 10.074 ( 3.938 0.000 7.849) 8.781 10.726 ( -5.079 0.000 -15.784) 16.581 10.726 ( -5.079 0.000 15.784) 16.581 10.823 ( 1.276 0.000 -12.821) 12.885 10.823 ( 1.276 0.000 12.821) 12.885 11.292 ( -1.023 0.000 -0.307) 1.068 11.292 ( -1.023 0.000 0.307) 1.068 12.836 ( -0.124 0.000 -0.278) 0.304 12.836 ( -0.124 0.000 0.278) 0.304 13.036 ( -0.526 0.000 -1.116) 1.234 13.036 ( -0.526 0.000 1.116) 1.234 13.222 ( 3.096 0.000 -0.917) 3.229 13.222 ( 3.096 0.000 0.917) 3.229 14.530 ( -3.062 0.000 -2.344) 3.856 14.530 ( -3.062 0.000 2.344) 3.856 15.774 ( 5.494 0.000 -6.565) 8.561 15.774 ( 5.494 0.000 6.565) 8.561 15.874 ( 3.464 0.000 -6.790) 7.623 15.874 ( 3.464 0.000 6.790) 7.623 16.559 ( -2.019 0.000 -11.551) 11.726 16.559 ( -2.019 0.000 11.551) 11.726 16.662 ( -1.521 0.000 -12.518) 12.610 16.662 ( -1.521 0.000 12.518) 12.610 17.196 ( 1.087 0.000 -0.218) 1.109 17.196 ( 1.087 0.000 0.218) 1.109 17.419 ( -0.943 0.000 -0.006) 0.943 17.419 ( -0.943 0.000 0.006) 0.943 18.245 ( -2.810 0.000 -2.104) 3.510 18.245 ( -2.810 0.000 2.104) 3.510 18.331 ( 0.429 0.000 -4.276) 4.298 18.331 ( 0.429 0.000 4.276) 4.298 22.531 ( -0.696 0.000 -1.608) 1.752 22.531 ( -0.696 0.000 1.608) 1.752 22.580 ( 1.206 0.000 -2.609) 2.874 22.580 ( 1.206 0.000 2.609) 2.874 27.079 ( -1.432 0.000 -0.062) 1.434 27.079 ( -1.432 0.000 0.062) 1.434 27.143 ( 0.510 0.000 -0.197) 0.547 27.143 ( 0.510 0.000 0.197) 0.547 35.979 ( 1.997 0.000 -2.290) 3.038 35.979 ( 1.997 0.000 2.290) 3.038 36.272 ( -1.000 0.000 -12.882) 12.921 36.272 ( -1.000 0.000 12.882) 12.921 37.835 ( 1.889 0.000 -5.718) 6.022 37.835 ( 1.889 0.000 5.718) 6.022 38.433 ( -0.678 0.000 -9.884) 9.907 38.433 ( -0.678 0.000 9.884) 9.907 ======================= Grid point 249 (87/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( -0.263 0.000 -1.402) 1.427 3.451 ( -0.263 0.000 1.402) 1.427 4.122 ( -5.583 0.000 -1.297) 5.732 4.122 ( -5.583 0.000 1.297) 5.732 5.035 ( 4.549 0.000 -6.085) 7.598 5.035 ( 4.549 0.000 6.085) 7.598 5.123 ( -0.630 0.000 -4.592) 4.635 5.123 ( -0.630 0.000 4.592) 4.635 5.824 ( 4.596 0.000 -8.049) 9.269 5.824 ( 4.596 0.000 8.049) 9.269 6.159 ( 6.044 0.000 -6.774) 9.079 6.159 ( 6.044 0.000 6.774) 9.079 6.632 ( -6.612 0.000 -0.349) 6.622 6.632 ( -6.612 0.000 0.349) 6.622 6.994 ( -0.955 0.000 -6.768) 6.835 6.994 ( -0.955 0.000 6.768) 6.835 7.631 ( -2.435 0.000 -6.693) 7.122 7.631 ( -2.435 0.000 6.693) 7.122 8.002 ( 12.927 0.000 -7.983) 15.193 8.002 ( 12.927 0.000 7.983) 15.193 8.509 ( -4.274 0.000 -6.487) 7.768 8.509 ( -4.274 0.000 6.487) 7.768 8.664 ( 8.853 0.000 -3.270) 9.438 8.664 ( 8.853 0.000 3.270) 9.438 9.245 ( -10.532 0.000 -4.879) 11.608 9.245 ( -10.532 0.000 4.880) 11.608 9.565 ( 0.306 0.000 -3.487) 3.500 9.565 ( 0.306 0.000 3.487) 3.500 9.830 ( -1.749 0.000 -2.520) 3.067 9.830 ( -1.749 0.000 2.520) 3.067 10.122 ( 1.176 0.000 -7.628) 7.718 10.122 ( 1.176 0.000 7.628) 7.718 10.550 ( -10.128 0.000 -6.944) 12.279 10.550 ( -10.128 0.000 6.944) 12.279 10.879 ( 3.002 0.000 -11.211) 11.606 10.879 ( 3.002 0.000 11.211) 11.606 11.275 ( -0.555 0.000 -0.664) 0.866 11.275 ( -0.555 0.000 0.664) 0.866 12.833 ( -0.132 0.000 -0.203) 0.242 12.833 ( -0.132 0.000 0.203) 0.242 13.026 ( -0.385 0.000 -0.782) 0.872 13.026 ( -0.385 0.000 0.782) 0.872 13.292 ( 3.051 0.000 -0.587) 3.107 13.292 ( 3.051 0.000 0.587) 3.107 14.462 ( -2.902 0.000 -1.277) 3.170 14.462 ( -2.902 0.000 1.277) 3.170 15.907 ( 6.252 0.000 -3.884) 7.360 15.907 ( 6.252 0.000 3.884) 7.360 15.962 ( 4.217 0.000 -5.049) 6.578 15.962 ( 4.217 0.000 5.049) 6.578 16.494 ( -3.693 0.000 -7.191) 8.084 16.494 ( -3.694 0.000 7.191) 8.084 16.627 ( -1.695 0.000 -7.970) 8.148 16.627 ( -1.695 0.000 7.970) 8.148 17.223 ( 1.297 0.000 -0.134) 1.303 17.223 ( 1.297 0.000 0.134) 1.303 17.397 ( -1.054 0.000 -0.000) 1.054 17.397 ( -1.054 0.000 0.000) 1.054 18.189 ( -2.202 0.000 -1.389) 2.604 18.189 ( -2.202 0.000 1.389) 2.604 18.332 ( -0.187 0.000 -2.139) 2.147 18.332 ( -0.187 0.000 2.139) 2.147 22.522 ( -0.262 0.000 -0.946) 0.981 22.522 ( -0.262 0.000 0.946) 0.981 22.601 ( 0.769 0.000 -1.447) 1.639 22.601 ( 0.769 0.000 1.447) 1.639 27.051 ( -1.121 0.000 -0.015) 1.122 27.051 ( -1.121 0.000 0.015) 1.122 27.150 ( 0.203 0.000 -0.081) 0.218 27.150 ( 0.203 0.000 0.081) 0.218 36.029 ( 2.412 0.000 -3.006) 3.854 36.029 ( 2.412 0.000 3.006) 3.854 36.245 ( -1.450 0.000 -9.093) 9.208 36.245 ( -1.450 0.000 9.093) 9.208 37.880 ( 2.044 0.000 -3.009) 3.637 37.880 ( 2.044 0.000 3.009) 3.637 38.416 ( -0.816 0.000 -5.888) 5.945 38.416 ( -0.816 0.000 5.888) 5.945 ======================= Grid point 251 (88/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.435 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 5.089 ( -0.000 0.000 -0.001) 0.001 5.089 ( 0.000 0.000 -0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.001) 0.001 5.888 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 -0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 8.272 ( -0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.339 ( -0.000 0.000 0.000) 0.000 8.339 ( 0.000 0.000 0.000) 0.000 8.779 ( 0.000 0.000 -0.000) 0.000 8.779 ( -0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.588 ( -0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.811 ( -0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 10.139 ( 0.000 0.000 -0.000) 0.000 10.139 ( 0.000 0.000 0.000) 0.000 10.413 ( 0.000 0.000 0.000) 0.000 10.413 ( -0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 11.269 ( -0.000 0.000 -0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 12.832 ( 0.000 0.000 0.000) 0.000 12.832 ( 0.000 0.000 0.000) 0.000 13.021 ( 0.000 0.000 -0.000) 0.000 13.021 ( 0.000 0.000 0.000) 0.000 13.327 ( 0.000 0.000 0.000) 0.000 13.327 ( 0.000 0.000 0.000) 0.000 14.429 ( 0.000 0.000 0.000) 0.000 14.429 ( 0.000 0.000 0.000) 0.000 15.985 ( -0.000 0.000 -0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 16.011 ( -0.000 0.000 0.000) 0.000 16.011 ( 0.000 0.000 0.000) 0.000 16.445 ( 0.000 0.000 0.000) 0.000 16.445 ( 0.000 0.000 0.000) 0.000 16.605 ( 0.000 0.000 0.000) 0.000 16.605 ( 0.000 0.000 0.000) 0.000 17.239 ( 0.000 0.000 0.000) 0.000 17.239 ( 0.000 0.000 0.000) 0.000 17.384 ( 0.000 0.000 0.000) 0.000 17.384 ( 0.000 0.000 0.000) 0.000 18.165 ( 0.000 0.000 0.000) 0.000 18.165 ( 0.000 0.000 0.000) 0.000 18.329 ( -0.000 0.000 0.000) 0.000 18.329 ( 0.000 0.000 0.000) 0.000 22.519 ( 0.000 0.000 0.000) 0.000 22.519 ( 0.000 0.000 0.000) 0.000 22.609 ( 0.000 0.000 0.000) 0.000 22.609 ( 0.000 0.000 0.000) 0.000 27.038 ( 0.000 0.000 0.000) 0.000 27.038 ( 0.000 0.000 0.000) 0.000 27.152 ( 0.000 0.000 0.000) 0.000 27.152 ( 0.000 0.000 0.000) 0.000 36.059 ( 0.000 0.000 0.000) 0.000 36.059 ( -0.000 0.000 0.000) 0.000 36.225 ( 0.000 0.000 0.000) 0.000 36.225 ( 0.000 0.000 0.000) 0.000 37.904 ( -0.000 0.000 0.000) 0.000 37.904 ( 0.000 0.000 0.000) 0.000 38.406 ( 0.000 0.000 0.000) 0.000 38.406 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 259 (89/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.509 ( 0.000 11.775 -1.242) 11.841 3.509 ( 0.000 11.775 1.242) 11.841 4.537 ( 0.000 -2.511 -1.966) 3.190 4.537 ( 0.000 -2.511 1.967) 3.190 4.765 ( 0.000 -1.804 -13.492) 13.612 4.765 ( 0.000 -1.804 13.492) 13.612 4.977 ( 0.000 -8.393 -9.338) 12.555 4.977 ( 0.000 -8.393 9.338) 12.555 5.725 ( 0.000 0.758 -1.677) 1.841 5.725 ( 0.000 0.758 1.677) 1.841 6.031 ( 0.000 7.405 -0.780) 7.445 6.031 ( 0.000 7.405 0.780) 7.446 6.816 ( 0.000 2.689 -1.567) 3.112 6.816 ( 0.000 2.689 1.567) 3.112 7.048 ( 0.000 4.261 -11.583) 12.342 7.048 ( 0.000 4.261 11.583) 12.342 7.703 ( 0.000 0.327 -13.154) 13.158 7.703 ( 0.000 0.327 13.154) 13.158 7.850 ( 0.000 0.430 -8.894) 8.904 7.850 ( 0.000 0.430 8.894) 8.904 8.330 ( 0.000 -2.930 -11.895) 12.250 8.330 ( 0.000 -2.930 11.895) 12.250 8.478 ( 0.000 0.626 -13.508) 13.523 8.478 ( 0.000 0.626 13.508) 13.523 9.420 ( 0.000 -9.434 -1.811) 9.607 9.420 ( 0.000 -9.434 1.811) 9.607 9.616 ( 0.000 -7.905 -8.611) 11.689 9.616 ( 0.000 -7.905 8.611) 11.689 9.944 ( 0.000 3.823 -11.052) 11.695 9.944 ( 0.000 3.823 11.052) 11.695 10.099 ( 0.000 6.234 -5.348) 8.213 10.099 ( 0.000 6.234 5.348) 8.213 10.586 ( 0.000 -8.225 -15.378) 17.440 10.586 ( 0.000 -8.225 15.379) 17.440 11.011 ( 0.000 8.035 -5.088) 9.510 11.011 ( 0.000 8.035 5.088) 9.510 11.292 ( 0.000 -0.729 -0.341) 0.805 11.292 ( 0.000 -0.729 0.342) 0.805 12.863 ( 0.000 2.112 -0.441) 2.158 12.863 ( 0.000 2.112 0.441) 2.158 13.032 ( 0.000 -0.712 -0.645) 0.960 13.032 ( 0.000 -0.712 0.645) 0.960 13.220 ( 0.000 2.455 -1.031) 2.663 13.220 ( 0.000 2.455 1.031) 2.663 14.538 ( 0.000 -2.208 -2.272) 3.168 14.538 ( 0.000 -2.208 2.272) 3.168 15.713 ( 0.000 0.103 -6.425) 6.426 15.713 ( 0.000 0.103 6.425) 6.426 15.834 ( 0.000 -0.164 -5.899) 5.901 15.834 ( 0.000 -0.164 5.899) 5.902 16.557 ( 0.000 -1.674 -9.436) 9.584 16.557 ( 0.000 -1.674 9.436) 9.584 16.661 ( 0.000 -1.490 -9.537) 9.653 16.661 ( 0.000 -1.490 9.537) 9.653 17.182 ( 0.000 -0.148 -0.180) 0.233 17.182 ( 0.000 -0.148 0.180) 0.233 17.460 ( 0.000 2.312 -0.032) 2.313 17.460 ( 0.000 2.312 0.032) 2.313 18.209 ( 0.000 -3.617 -1.622) 3.964 18.209 ( 0.000 -3.617 1.622) 3.964 18.393 ( 0.000 3.472 -3.202) 4.723 18.393 ( 0.000 3.472 3.202) 4.723 22.539 ( 0.000 -0.437 -0.188) 0.476 22.539 ( 0.000 -0.437 0.188) 0.476 22.563 ( 0.000 0.247 -2.492) 2.504 22.563 ( 0.000 0.247 2.492) 2.504 27.076 ( 0.000 -1.356 -0.362) 1.404 27.076 ( 0.000 -1.356 0.362) 1.404 27.154 ( 0.000 1.122 -0.528) 1.240 27.154 ( 0.000 1.122 0.528) 1.240 35.984 ( 0.000 2.261 -0.310) 2.282 35.984 ( 0.000 2.261 0.310) 2.282 36.262 ( 0.000 -1.832 -12.151) 12.288 36.262 ( 0.000 -1.832 12.151) 12.288 37.845 ( 0.000 2.583 -6.148) 6.669 37.845 ( 0.000 2.583 6.148) 6.669 38.417 ( 0.000 -1.991 -9.786) 9.987 38.417 ( 0.000 -1.991 9.786) 9.987 ======================= Grid point 261 (90/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.532 ( 2.457 11.680 0.000) 11.936 3.573 ( 4.546 12.117 0.000) 12.941 4.306 ( -13.986 -0.180 -0.000) 13.987 4.309 ( -14.704 -3.818 0.000) 15.192 4.877 ( 0.649 -14.011 0.000) 14.026 4.896 ( 8.878 -1.904 -0.000) 9.080 4.994 ( 7.273 2.310 0.000) 7.631 5.088 ( 4.226 -4.167 0.000) 5.935 5.777 ( 4.352 1.282 0.000) 4.537 5.793 ( 5.787 3.746 0.000) 6.894 6.029 ( 2.412 3.450 0.000) 4.210 6.056 ( 0.963 1.757 0.000) 2.004 6.705 ( -7.492 0.097 0.000) 7.493 6.793 ( -4.724 1.009 0.000) 4.831 7.043 ( 1.657 6.224 0.000) 6.441 7.127 ( 4.470 7.216 0.000) 8.489 7.704 ( 3.095 2.420 0.000) 3.929 7.725 ( -4.821 2.671 -0.000) 5.511 7.837 ( 4.608 -0.001 0.000) 4.608 7.844 ( -0.780 0.105 -0.000) 0.787 8.376 ( 3.589 -4.022 0.000) 5.391 8.413 ( 8.539 -3.977 -0.000) 9.420 8.537 ( 5.742 -0.160 0.001) 5.744 8.539 ( 2.619 -0.115 -0.001) 2.622 9.343 ( -6.121 -9.316 0.000) 11.146 9.389 ( -7.927 -4.273 0.000) 9.006 9.453 ( -2.403 -8.830 0.000) 9.151 9.674 ( 0.174 -2.413 0.000) 2.420 9.870 ( -3.145 0.896 0.000) 3.270 9.918 ( -8.696 2.723 0.000) 9.112 10.094 ( 3.738 4.028 -0.000) 5.495 10.126 ( -1.529 2.192 0.000) 2.673 10.557 ( 1.385 -9.892 -0.000) 9.989 10.612 ( -1.528 -4.248 0.000) 4.514 10.892 ( -7.564 6.340 0.000) 9.870 11.068 ( 1.691 8.845 0.000) 9.005 11.227 ( -2.341 -2.254 0.000) 3.249 11.340 ( 1.477 1.743 0.000) 2.284 12.835 ( -0.973 1.315 0.000) 1.636 12.883 ( 0.176 2.271 0.000) 2.278 13.014 ( -0.160 -0.234 0.000) 0.283 13.061 ( 1.030 0.441 0.000) 1.121 13.229 ( 1.438 1.309 0.000) 1.945 13.248 ( 2.077 1.405 0.000) 2.507 14.492 ( -2.709 -1.755 0.000) 3.228 14.536 ( -1.552 -0.878 0.000) 1.783 15.758 ( 4.736 -0.698 0.000) 4.787 15.777 ( 4.979 -0.335 -0.000) 4.990 15.868 ( 3.586 -0.007 0.000) 3.586 15.882 ( 3.922 0.231 -0.000) 3.928 16.506 ( -2.748 -2.196 0.000) 3.518 16.586 ( 0.505 -0.728 -0.000) 0.886 16.604 ( -3.648 -2.196 0.000) 4.258 16.667 ( -0.948 -1.081 -0.000) 1.438 17.161 ( -0.675 -1.122 0.000) 1.310 17.202 ( 0.597 -0.966 0.000) 1.135 17.439 ( -0.794 2.774 0.000) 2.886 17.473 ( 0.168 2.833 0.000) 2.838 18.175 ( -1.452 -2.438 0.000) 2.838 18.238 ( 1.162 -3.502 0.000) 3.690 18.342 ( -3.177 3.630 0.000) 4.824 18.399 ( -0.802 2.449 0.000) 2.577 22.525 ( -0.568 -0.242 0.000) 0.618 22.535 ( -0.610 -0.079 0.000) 0.615 22.574 ( 1.141 -0.090 -0.000) 1.145 22.585 ( 1.114 0.083 0.000) 1.117 27.046 ( -1.287 -1.078 0.000) 1.679 27.097 ( -0.284 -2.114 0.000) 2.133 27.123 ( -0.622 1.898 0.000) 1.997 27.174 ( 0.412 0.882 0.000) 0.974 35.974 ( 0.527 0.956 0.000) 1.092 36.027 ( 2.407 2.526 0.000) 3.489 36.232 ( -1.289 -2.004 0.000) 2.383 36.281 ( 0.470 -0.513 -0.000) 0.696 37.842 ( 0.700 1.542 -0.000) 1.694 37.877 ( 1.818 2.424 0.000) 3.030 38.399 ( -0.699 -1.930 0.000) 2.053 38.430 ( 0.306 -1.121 -0.000) 1.162 ======================= Grid point 263 (91/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.574 ( 1.176 12.868 0.000) 12.921 3.648 ( 1.102 14.599 0.000) 14.641 4.060 ( -7.715 -2.624 0.000) 8.149 4.080 ( -6.447 -4.439 0.000) 7.827 4.876 ( 0.489 -14.599 0.000) 14.607 5.005 ( -1.141 -10.106 0.000) 10.170 5.141 ( 3.876 6.016 0.000) 7.156 5.158 ( 6.821 5.851 0.000) 8.986 5.904 ( 4.208 6.552 -0.001) 7.787 5.910 ( 7.482 4.640 0.001) 8.804 6.101 ( 3.864 -5.524 -0.000) 6.741 6.118 ( 4.869 -1.992 0.000) 5.261 6.527 ( -8.571 -3.758 0.000) 9.359 6.642 ( -9.360 -1.175 0.000) 9.434 7.090 ( 2.789 10.136 -0.000) 10.513 7.202 ( 1.385 12.951 0.000) 13.025 7.590 ( -4.413 -0.619 0.000) 4.456 7.705 ( -4.262 3.531 -0.000) 5.535 7.961 ( 12.651 -1.422 0.000) 12.731 8.034 ( 12.495 0.424 0.000) 12.502 8.436 ( 0.157 -5.062 0.000) 5.064 8.483 ( -5.263 -3.612 0.000) 6.383 8.655 ( 9.632 -0.903 0.000) 9.674 8.673 ( 6.911 0.716 -0.000) 6.948 9.172 ( -9.485 -4.800 -0.000) 10.631 9.196 ( -7.577 -5.852 0.000) 9.574 9.518 ( 4.840 -1.183 0.000) 4.983 9.601 ( -6.100 0.811 0.000) 6.154 9.798 ( -2.775 -2.317 0.000) 3.615 9.813 ( 0.054 -1.251 0.000) 1.253 10.069 ( -2.884 -3.572 -0.000) 4.591 10.089 ( -3.309 -2.762 0.000) 4.310 10.516 ( -6.277 0.390 -0.000) 6.289 10.583 ( -4.648 -3.511 0.000) 5.825 10.786 ( 2.602 3.530 0.000) 4.386 11.047 ( -3.985 3.034 0.000) 5.009 11.241 ( 3.368 2.167 0.000) 4.005 11.351 ( -0.538 3.053 0.000) 3.100 12.827 ( 0.240 0.830 0.000) 0.864 12.870 ( -1.222 1.464 0.000) 1.907 13.024 ( 0.985 1.197 0.000) 1.550 13.066 ( -0.464 1.960 0.000) 2.014 13.272 ( 2.316 -0.989 0.000) 2.518 13.292 ( 1.746 -0.519 0.000) 1.822 14.445 ( -1.378 -0.057 0.000) 1.379 14.487 ( -2.664 0.772 0.000) 2.773 15.880 ( 5.964 -1.611 0.000) 6.178 15.893 ( 5.361 -1.460 -0.000) 5.556 15.962 ( 4.619 0.469 0.000) 4.643 15.976 ( 4.347 0.553 0.000) 4.382 16.448 ( -2.501 -1.972 0.000) 3.185 16.510 ( -4.786 -0.734 -0.000) 4.842 16.585 ( -0.570 -1.931 -0.000) 2.013 16.628 ( -2.501 -0.983 0.000) 2.687 17.158 ( 0.423 -2.855 0.000) 2.887 17.200 ( -0.802 -2.954 0.000) 3.061 17.435 ( 0.430 3.910 0.000) 3.933 17.468 ( -0.602 3.594 0.000) 3.644 18.158 ( 0.094 -0.444 0.000) 0.454 18.239 ( -2.150 0.921 0.000) 2.339 18.293 ( -0.039 -0.299 0.000) 0.302 18.366 ( -2.107 0.928 0.000) 2.302 22.518 ( -0.099 -0.109 0.000) 0.148 22.525 ( -0.367 0.021 0.000) 0.367 22.596 ( 0.910 -0.138 0.000) 0.921 22.604 ( 0.626 0.002 0.000) 0.626 27.027 ( -0.433 -0.797 0.000) 0.907 27.062 ( -1.931 -0.515 0.000) 1.999 27.137 ( 1.060 0.357 0.000) 1.118 27.173 ( -0.470 0.658 0.000) 0.809 36.001 ( 1.882 -0.479 0.000) 1.942 36.062 ( 0.424 0.500 0.000) 0.656 36.221 ( 0.534 0.129 0.000) 0.550 36.278 ( -0.800 1.028 -0.000) 1.303 37.870 ( 1.769 0.254 0.000) 1.787 37.907 ( 0.760 1.039 0.000) 1.287 38.393 ( 0.267 -0.809 0.000) 0.852 38.427 ( -0.628 -0.098 -0.000) 0.635 ======================= Grid point 265 (92/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( -2.899 15.209 0.000) 15.483 3.609 ( 2.899 15.209 0.000) 15.483 4.010 ( -1.237 -4.996 0.000) 5.147 4.010 ( 1.237 -4.996 0.000) 5.147 4.922 ( -4.043 -13.043 0.000) 13.655 4.922 ( 4.043 -13.043 0.000) 13.655 5.219 ( -1.349 7.514 0.000) 7.634 5.219 ( 1.349 7.514 0.000) 7.634 5.979 ( -1.940 6.448 0.000) 6.734 5.979 ( 1.940 6.448 0.000) 6.734 6.177 ( -1.323 -3.907 0.000) 4.125 6.177 ( 1.324 -3.907 0.000) 4.125 6.459 ( -5.047 -5.145 0.000) 7.207 6.459 ( 5.047 -5.145 0.000) 7.207 7.162 ( -3.856 13.994 0.000) 14.516 7.162 ( 3.856 13.994 0.000) 14.516 7.602 ( -4.389 -0.329 0.000) 4.402 7.602 ( 4.389 -0.329 0.000) 4.402 8.219 ( -5.314 -4.529 0.000) 6.982 8.219 ( 5.314 -4.529 0.000) 6.982 8.358 ( -2.683 0.809 0.000) 2.803 8.358 ( 2.683 0.809 0.000) 2.803 8.774 ( -0.366 -0.212 0.000) 0.423 8.774 ( 0.366 -0.212 -0.000) 0.423 9.072 ( -1.691 -3.097 0.000) 3.529 9.072 ( 1.691 -3.097 0.000) 3.529 9.548 ( -0.746 -3.347 0.000) 3.429 9.548 ( 0.746 -3.347 0.000) 3.429 9.811 ( -2.139 0.168 0.000) 2.146 9.811 ( 2.139 0.168 0.000) 2.146 10.037 ( -0.272 -6.805 0.000) 6.811 10.037 ( 0.272 -6.805 0.000) 6.811 10.456 ( -2.663 2.218 0.000) 3.466 10.456 ( 2.663 2.218 0.000) 3.466 10.925 ( -7.368 1.003 0.000) 7.436 10.925 ( 7.368 1.003 0.000) 7.436 11.314 ( -2.913 3.397 0.000) 4.475 11.314 ( 2.913 3.397 0.000) 4.475 12.843 ( -1.165 0.892 0.000) 1.467 12.843 ( 1.165 0.892 0.000) 1.467 13.048 ( -1.159 2.102 0.000) 2.401 13.048 ( 1.159 2.102 -0.000) 2.401 13.306 ( -0.598 -1.713 0.000) 1.815 13.306 ( 0.598 -1.713 0.000) 1.815 14.443 ( -1.186 1.170 0.000) 1.666 14.443 ( 1.186 1.170 0.000) 1.666 15.957 ( -0.307 -1.977 0.000) 2.000 15.957 ( 0.307 -1.977 0.000) 2.000 16.023 ( -0.532 0.576 0.000) 0.785 16.023 ( 0.532 0.576 0.000) 0.785 16.433 ( -1.780 -0.972 0.000) 2.028 16.433 ( 1.780 -0.972 0.000) 2.028 16.585 ( -1.062 -1.542 0.000) 1.873 16.585 ( 1.062 -1.542 0.000) 1.873 17.176 ( -1.218 -3.776 0.000) 3.967 17.176 ( 1.218 -3.776 0.000) 3.967 17.451 ( -0.917 4.126 0.000) 4.227 17.451 ( 0.917 4.126 0.000) 4.227 18.183 ( -2.264 1.529 0.000) 2.732 18.183 ( 2.264 1.529 0.000) 2.732 18.321 ( -2.025 -0.707 0.000) 2.145 18.321 ( 2.025 -0.707 0.000) 2.145 22.519 ( -0.175 -0.017 0.000) 0.175 22.519 ( 0.175 -0.017 0.000) 0.175 22.608 ( -0.190 -0.070 0.000) 0.203 22.608 ( 0.190 -0.070 0.000) 0.203 27.031 ( -0.880 -0.525 0.000) 1.025 27.031 ( 0.880 -0.525 0.000) 1.025 27.158 ( -0.911 0.405 0.000) 0.997 27.158 ( 0.911 0.405 0.000) 0.997 36.043 ( -1.854 -1.135 0.000) 2.174 36.043 ( 1.854 -1.135 0.000) 2.174 36.250 ( -1.733 1.777 0.000) 2.482 36.250 ( 1.733 1.777 0.000) 2.482 37.903 ( -1.124 -0.096 0.000) 1.128 37.903 ( 1.124 -0.096 0.000) 1.128 38.408 ( -1.012 0.158 0.000) 1.025 38.408 ( 1.012 0.158 0.000) 1.025 ======================= Grid point 273 (93/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.827 ( 0.000 14.392 -7.454) 16.207 3.827 ( 0.000 14.392 7.454) 16.207 4.457 ( 0.000 -8.273 -13.183) 15.564 4.457 ( 0.000 -8.273 13.183) 15.564 4.559 ( 0.000 -7.210 -0.473) 7.225 4.559 ( 0.000 -7.210 0.473) 7.225 4.932 ( 0.000 0.800 -0.102) 0.806 4.932 ( 0.000 0.800 0.102) 0.806 5.744 ( 0.000 0.625 -0.517) 0.811 5.744 ( 0.000 0.625 0.517) 0.812 6.174 ( 0.000 4.247 -0.029) 4.247 6.174 ( 0.000 4.247 0.029) 4.247 6.873 ( 0.000 1.911 -1.292) 2.307 6.873 ( 0.000 1.911 1.292) 2.307 7.136 ( 0.000 2.670 -5.046) 5.708 7.136 ( 0.000 2.670 5.046) 5.708 7.727 ( 0.000 1.408 -5.490) 5.668 7.727 ( 0.000 1.408 5.490) 5.668 7.856 ( 0.000 0.121 -3.296) 3.299 7.856 ( 0.000 0.121 3.296) 3.299 8.280 ( 0.000 -1.193 -6.280) 6.392 8.280 ( 0.000 -1.193 6.280) 6.392 8.457 ( 0.000 -2.023 -4.470) 4.907 8.457 ( 0.000 -2.023 4.470) 4.907 9.277 ( 0.000 -1.879 -0.790) 2.038 9.277 ( 0.000 -1.879 0.790) 2.038 9.424 ( 0.000 -7.666 -4.865) 9.079 9.424 ( 0.000 -7.666 4.865) 9.080 10.046 ( 0.000 3.701 -5.033) 6.247 10.046 ( 0.000 3.701 5.033) 6.247 10.221 ( 0.000 4.775 -6.062) 7.717 10.221 ( 0.000 4.775 6.062) 7.717 10.426 ( 0.000 -6.062 -11.050) 12.603 10.426 ( 0.000 -6.062 11.050) 12.603 11.107 ( 0.000 1.142 -2.262) 2.534 11.107 ( 0.000 1.142 2.262) 2.534 11.302 ( 0.000 1.197 -0.216) 1.217 11.302 ( 0.000 1.197 0.216) 1.217 12.910 ( 0.000 1.596 -0.260) 1.617 12.910 ( 0.000 1.596 0.260) 1.617 13.020 ( 0.000 -0.327 -0.169) 0.369 13.020 ( 0.000 -0.327 0.169) 0.369 13.264 ( 0.000 1.191 -0.467) 1.279 13.264 ( 0.000 1.191 0.467) 1.279 14.493 ( 0.000 -1.418 -0.830) 1.643 14.493 ( 0.000 -1.418 0.830) 1.643 15.715 ( 0.000 0.066 -2.544) 2.544 15.715 ( 0.000 0.066 2.544) 2.544 15.831 ( 0.000 -0.098 -2.329) 2.331 15.831 ( 0.000 -0.098 2.329) 2.331 16.523 ( 0.000 -1.014 -2.775) 2.954 16.523 ( 0.000 -1.014 2.775) 2.954 16.632 ( 0.000 -0.845 -2.767) 2.893 16.632 ( 0.000 -0.845 2.767) 2.893 17.180 ( 0.000 -0.039 -0.039) 0.055 17.180 ( 0.000 -0.039 0.039) 0.055 17.504 ( 0.000 1.271 -0.054) 1.272 17.504 ( 0.000 1.271 0.054) 1.272 18.152 ( 0.000 -1.408 -0.680) 1.564 18.152 ( 0.000 -1.408 0.680) 1.564 18.447 ( 0.000 1.315 -1.161) 1.754 18.447 ( 0.000 1.315 1.161) 1.754 22.532 ( 0.000 -0.199 -0.179) 0.267 22.532 ( 0.000 -0.199 0.179) 0.267 22.567 ( 0.000 0.082 -0.842) 0.846 22.567 ( 0.000 0.082 0.842) 0.846 27.053 ( 0.000 -0.579 -0.134) 0.594 27.053 ( 0.000 -0.579 0.134) 0.594 27.172 ( 0.000 0.434 -0.201) 0.479 27.172 ( 0.000 0.434 0.201) 0.479 36.038 ( 0.000 2.066 -1.122) 2.351 36.038 ( 0.000 2.066 1.122) 2.351 36.216 ( 0.000 -1.798 -5.948) 6.214 36.216 ( 0.000 -1.798 5.948) 6.214 37.902 ( 0.000 1.883 -2.949) 3.499 37.902 ( 0.000 1.883 2.949) 3.499 38.372 ( 0.000 -1.521 -4.370) 4.627 38.372 ( 0.000 -1.521 4.370) 4.627 ======================= Grid point 275 (94/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.859 ( 3.281 14.710 0.000) 15.071 3.862 ( 2.395 11.669 -0.000) 11.913 4.215 ( -13.410 -2.260 0.000) 13.599 4.350 ( -10.466 0.244 0.000) 10.469 4.514 ( -0.012 -11.616 0.000) 11.616 4.684 ( 3.543 -14.433 0.000) 14.862 5.062 ( 10.195 2.285 0.000) 10.448 5.076 ( 10.274 0.855 0.000) 10.310 5.805 ( 5.018 1.627 0.000) 5.275 5.836 ( 7.135 -0.359 0.000) 7.144 6.101 ( -5.636 2.094 0.000) 6.013 6.106 ( -3.203 2.157 -0.000) 3.861 6.748 ( -9.201 3.077 0.000) 9.702 6.798 ( -7.315 -0.952 0.000) 7.377 7.200 ( 5.843 6.382 0.000) 8.652 7.250 ( 7.410 2.453 0.000) 7.806 7.772 ( 5.515 2.894 0.000) 6.228 7.793 ( 0.156 2.460 -0.000) 2.464 7.834 ( 1.860 0.032 0.000) 1.861 7.850 ( -1.555 0.228 -0.000) 1.571 8.299 ( 0.939 -1.987 0.001) 2.197 8.327 ( 4.531 -3.517 -0.000) 5.736 8.498 ( 3.538 -1.956 0.000) 4.043 8.513 ( 6.215 -2.064 -0.000) 6.549 9.171 ( -5.835 -3.518 0.000) 6.813 9.229 ( -8.405 -7.477 0.000) 11.249 9.409 ( 6.015 3.806 0.000) 7.118 9.549 ( 5.464 -7.611 0.000) 9.369 9.920 ( -7.911 3.239 0.000) 8.549 9.963 ( -10.006 0.320 0.000) 10.011 10.160 ( -6.154 1.006 -0.000) 6.235 10.170 ( -5.568 0.956 0.000) 5.650 10.440 ( 5.305 0.533 -0.000) 5.331 10.520 ( 3.462 -4.627 0.000) 5.779 11.002 ( -6.337 4.111 0.000) 7.553 11.087 ( -3.726 -3.727 0.000) 5.270 11.296 ( 1.640 5.168 0.000) 5.422 11.358 ( 2.317 -0.589 0.000) 2.390 12.879 ( -1.471 2.225 0.000) 2.667 12.909 ( -1.003 -0.166 0.000) 1.016 13.029 ( 1.457 1.315 0.000) 1.962 13.054 ( 2.040 -0.871 0.000) 2.218 13.261 ( -0.093 1.184 0.000) 1.188 13.270 ( 0.367 0.393 0.000) 0.537 14.473 ( -0.913 0.255 0.000) 0.948 14.500 ( -0.172 -1.931 0.000) 1.939 15.751 ( 3.780 0.137 0.000) 3.783 15.763 ( 3.899 -0.798 -0.000) 3.980 15.874 ( 4.119 0.432 0.000) 4.141 15.882 ( 4.245 -0.249 -0.000) 4.252 16.482 ( -2.579 0.248 0.000) 2.591 16.519 ( -1.662 -2.988 0.000) 3.419 16.607 ( -1.506 0.677 -0.000) 1.651 16.632 ( -0.888 -1.676 -0.000) 1.897 17.154 ( -1.668 0.411 0.000) 1.718 17.174 ( -1.111 -1.295 0.000) 1.707 17.501 ( 0.188 2.169 0.000) 2.177 17.517 ( 0.526 0.804 0.000) 0.961 18.147 ( 0.279 -0.042 -0.000) 0.282 18.172 ( 1.347 -2.278 0.000) 2.646 18.408 ( -3.016 2.152 0.000) 3.705 18.429 ( -2.096 0.237 0.000) 2.110 22.523 ( -0.403 0.111 0.000) 0.418 22.529 ( -0.370 -0.371 0.000) 0.524 22.577 ( 0.951 0.284 -0.000) 0.992 22.583 ( 0.993 -0.225 0.000) 1.018 27.036 ( -0.911 0.217 0.000) 0.937 27.056 ( -0.437 -1.502 0.000) 1.564 27.160 ( -0.413 1.402 0.000) 1.462 27.180 ( 0.081 -0.370 0.000) 0.379 36.014 ( -0.741 2.421 0.000) 2.532 36.056 ( 0.086 -0.603 0.000) 0.609 36.212 ( 1.101 0.797 0.000) 1.359 36.252 ( 1.852 -2.019 -0.000) 2.740 37.889 ( -0.375 2.272 -0.000) 2.303 37.914 ( 0.311 0.375 0.000) 0.487 38.370 ( 0.553 -0.189 0.000) 0.584 38.393 ( 1.169 -1.894 -0.000) 2.226 ======================= Grid point 277 (95/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.903 ( 1.242 4.199 0.000) 4.379 3.942 ( 3.754 12.662 0.000) 13.206 3.992 ( -6.630 3.700 0.000) 7.593 4.161 ( -7.707 12.853 0.000) 14.986 4.503 ( 0.108 -16.140 0.000) 16.140 4.674 ( -4.486 -18.828 0.000) 19.355 5.267 ( 7.169 3.869 0.000) 8.146 5.274 ( 8.545 3.322 -0.000) 9.168 5.949 ( 9.788 -0.157 -0.000) 9.789 5.978 ( 6.099 -3.618 0.000) 7.091 6.045 ( 1.513 4.743 0.000) 4.978 6.102 ( 1.358 -0.527 0.000) 1.457 6.520 ( -12.043 2.750 0.000) 12.353 6.597 ( -11.772 -3.239 0.000) 12.210 7.330 ( 6.490 9.493 0.000) 11.499 7.416 ( 8.504 2.869 0.000) 8.975 7.656 ( -8.790 7.981 0.000) 11.873 7.761 ( -6.425 0.728 0.000) 6.466 7.946 ( 9.374 -0.328 0.000) 9.380 7.993 ( 8.587 -4.049 0.000) 9.494 8.327 ( 1.838 -2.867 0.000) 3.406 8.372 ( -0.412 -5.500 0.000) 5.515 8.646 ( 9.433 0.920 0.000) 9.478 8.680 ( 8.200 -0.818 0.000) 8.241 9.060 ( -4.126 -4.117 0.000) 5.829 9.067 ( -6.049 -3.861 0.000) 7.176 9.533 ( 1.805 2.441 0.000) 3.036 9.592 ( -6.249 -1.968 0.000) 6.552 9.767 ( -3.138 -0.110 0.000) 3.140 9.784 ( -0.547 -1.286 0.000) 1.398 10.009 ( -6.975 -1.468 -0.000) 7.128 10.021 ( -7.527 -2.590 0.000) 7.960 10.523 ( 0.019 -0.789 -0.002) 0.790 10.524 ( -2.797 -0.090 0.002) 2.799 10.906 ( -1.000 5.737 0.000) 5.823 11.013 ( -2.909 -3.997 0.000) 4.943 11.339 ( 2.186 4.306 0.000) 4.829 11.387 ( 0.462 -0.056 0.000) 0.466 12.859 ( -0.440 1.650 0.000) 1.708 12.883 ( -1.296 -0.330 0.000) 1.337 13.064 ( 1.714 1.954 0.000) 2.599 13.090 ( 1.055 -0.103 0.000) 1.060 13.261 ( 0.170 0.143 0.000) 0.222 13.275 ( -0.002 -0.916 0.000) 0.916 14.461 ( -0.124 1.302 0.000) 1.308 14.487 ( -0.947 -0.773 0.000) 1.222 15.852 ( 5.101 -0.622 0.000) 5.138 15.860 ( 4.732 -1.198 -0.000) 4.881 15.974 ( 4.651 0.512 0.000) 4.679 15.981 ( 4.477 -0.088 -0.000) 4.478 16.428 ( -2.184 0.404 0.000) 2.221 16.464 ( -3.108 -2.620 0.000) 4.065 16.571 ( -1.733 0.472 -0.000) 1.796 16.596 ( -2.396 -1.609 0.000) 2.886 17.122 ( -1.164 -0.364 0.000) 1.220 17.141 ( -1.741 -2.035 0.000) 2.678 17.509 ( 0.533 2.301 0.000) 2.362 17.523 ( 0.049 1.119 0.000) 1.120 18.169 ( 1.875 1.304 0.000) 2.284 18.209 ( 2.010 -2.173 0.000) 2.960 18.333 ( -3.712 2.313 0.000) 4.374 18.368 ( -3.468 -0.789 0.000) 3.557 22.518 ( -0.076 0.127 0.000) 0.148 22.522 ( -0.237 -0.204 0.000) 0.312 22.597 ( 0.821 0.148 0.000) 0.834 22.601 ( 0.650 -0.210 0.000) 0.683 27.021 ( -0.430 0.287 0.000) 0.517 27.038 ( -1.016 -1.196 0.000) 1.569 27.158 ( 0.188 1.131 0.000) 1.146 27.176 ( -0.417 -0.405 0.000) 0.581 36.010 ( 0.288 1.187 0.000) 1.222 36.044 ( -0.974 -1.666 0.000) 1.930 36.250 ( 2.050 1.925 0.000) 2.812 36.282 ( 0.864 -0.722 -0.000) 1.126 37.889 ( 0.370 1.310 0.000) 1.361 37.913 ( -0.378 -0.591 0.000) 0.702 38.391 ( 1.196 0.616 0.000) 1.345 38.412 ( 0.517 -1.093 -0.000) 1.209 ======================= Grid point 279 (96/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.98e-04 2.98e-04 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.918 ( -0.791 -2.545 0.000) 2.665 3.918 ( 0.791 -2.545 0.000) 2.665 4.031 ( -4.640 21.348 0.000) 21.847 4.031 ( 4.640 21.348 0.000) 21.847 4.556 ( -5.076 -19.439 0.000) 20.091 4.556 ( 5.076 -19.439 0.000) 20.091 5.356 ( -0.820 3.715 0.000) 3.804 5.356 ( 0.820 3.715 0.000) 3.804 6.094 ( -1.527 3.174 -0.000) 3.522 6.094 ( 1.527 3.174 -0.000) 3.522 6.113 ( -2.564 -1.217 0.000) 2.838 6.113 ( 2.564 -1.217 0.000) 2.838 6.369 ( -4.805 -2.719 0.000) 5.521 6.369 ( 4.805 -2.719 0.000) 5.521 7.476 ( -7.814 11.427 -0.000) 13.843 7.476 ( 7.814 11.427 0.000) 13.843 7.599 ( -8.606 0.465 0.000) 8.619 7.599 ( 8.606 0.465 0.000) 8.619 8.082 ( -1.770 -6.868 0.000) 7.092 8.082 ( 1.770 -6.868 0.000) 7.092 8.358 ( -0.763 -0.435 0.000) 0.878 8.358 ( 0.763 -0.435 0.000) 0.878 8.777 ( -0.775 0.317 0.000) 0.837 8.777 ( 0.775 0.317 0.000) 0.837 9.008 ( -0.629 -1.833 0.000) 1.937 9.008 ( 0.629 -1.833 0.000) 1.937 9.471 ( -0.539 -2.657 0.000) 2.712 9.471 ( 0.539 -2.657 0.000) 2.712 9.823 ( -2.089 0.715 0.000) 2.208 9.823 ( 2.089 0.715 0.000) 2.208 9.919 ( -0.270 -3.241 0.000) 3.253 9.919 ( 0.270 -3.241 0.000) 3.253 10.481 ( -0.712 0.331 0.000) 0.785 10.481 ( 0.712 0.331 0.000) 0.785 10.951 ( -3.402 0.941 0.000) 3.530 10.951 ( 3.402 0.941 0.000) 3.530 11.378 ( -1.320 1.764 0.000) 2.204 11.378 ( 1.320 1.764 0.000) 2.204 12.861 ( -0.650 0.575 0.000) 0.868 12.861 ( 0.650 0.575 0.000) 0.868 13.092 ( -0.781 1.430 0.000) 1.629 13.092 ( 0.781 1.430 0.000) 1.629 13.269 ( -0.478 -1.227 0.000) 1.317 13.269 ( 0.478 -1.227 0.000) 1.317 14.468 ( -0.746 0.787 0.000) 1.085 14.468 ( 0.746 0.787 0.000) 1.085 15.918 ( -0.177 -1.194 0.000) 1.207 15.918 ( 0.177 -1.194 0.000) 1.207 16.031 ( -0.253 0.193 0.000) 0.318 16.031 ( 0.253 0.193 0.000) 0.318 16.413 ( -1.148 -0.566 0.000) 1.280 16.413 ( 1.148 -0.566 0.000) 1.280 16.556 ( -0.770 -0.854 0.000) 1.150 16.556 ( 0.770 -0.854 0.000) 1.150 17.115 ( -0.564 -1.578 0.000) 1.676 17.115 ( 0.564 -1.578 0.000) 1.676 17.519 ( -0.353 1.751 0.000) 1.786 17.519 ( 0.353 1.751 0.000) 1.786 18.218 ( -2.159 1.263 0.000) 2.501 18.218 ( 2.159 1.264 0.000) 2.501 18.303 ( -2.014 -0.777 0.000) 2.159 18.303 ( 2.014 -0.777 0.000) 2.159 22.519 ( -0.110 -0.009 0.000) 0.111 22.519 ( 0.110 -0.009 0.000) 0.111 22.607 ( -0.120 -0.045 0.000) 0.128 22.607 ( 0.120 -0.045 0.000) 0.128 27.021 ( -0.476 -0.288 0.000) 0.557 27.021 ( 0.476 -0.288 0.000) 0.557 27.165 ( -0.495 0.214 0.000) 0.540 27.165 ( 0.496 0.214 0.000) 0.540 36.023 ( -0.919 -0.514 0.000) 1.053 36.023 ( 0.919 -0.514 0.000) 1.053 36.282 ( -0.843 0.909 0.000) 1.240 36.282 ( 0.843 0.909 0.000) 1.240 37.901 ( -0.690 -0.055 0.000) 0.692 37.901 ( 0.690 -0.055 0.000) 0.692 38.411 ( -0.620 0.095 0.000) 0.627 38.411 ( 0.620 0.095 0.000) 0.627 =================== 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 3/32760 10.0 1386.589 1556.691 6241.369 0.000 0.000 -0.000 3/32760 20.0 788.298 585.273 1032.057 0.000 0.000 -0.000 3/32760 30.0 296.938 218.363 335.333 0.000 0.000 -0.000 3/32760 40.0 137.265 98.728 157.231 0.000 0.000 -0.000 3/32760 50.0 76.260 55.061 90.209 0.000 0.000 -0.000 3/32760 60.0 48.637 35.466 59.183 0.000 0.000 -0.000 3/32760 70.0 34.190 25.142 42.536 0.000 0.000 -0.000 3/32760 80.0 25.748 19.044 32.591 0.000 0.000 -0.000 3/32760 90.0 20.382 15.130 26.149 0.000 0.000 -0.000 3/32760 100.0 16.742 12.454 21.709 0.000 0.000 -0.000 3/32760 110.0 14.144 10.535 18.496 0.000 0.000 -0.000 3/32760 120.0 12.215 9.103 16.081 0.000 0.000 -0.000 3/32760 130.0 10.734 8.001 14.207 0.000 0.000 -0.000 3/32760 140.0 9.567 7.132 12.717 0.000 0.000 -0.000 3/32760 150.0 8.627 6.429 11.506 0.000 0.000 -0.000 3/32760 160.0 7.854 5.852 10.505 0.000 0.000 -0.000 3/32760 170.0 7.209 5.371 9.665 0.000 0.000 -0.000 3/32760 180.0 6.664 4.963 8.951 0.000 0.000 -0.000 3/32760 190.0 6.197 4.613 8.337 0.000 0.000 -0.000 3/32760 200.0 5.792 4.311 7.803 0.000 0.000 -0.000 3/32760 210.0 5.439 4.047 7.336 0.000 0.000 -0.000 3/32760 220.0 5.128 3.814 6.924 0.000 0.000 -0.000 3/32760 230.0 4.852 3.608 6.558 0.000 0.000 -0.000 3/32760 240.0 4.605 3.424 6.231 0.000 0.000 -0.000 3/32760 250.0 4.383 3.259 5.937 0.000 0.000 -0.000 3/32760 260.0 4.183 3.109 5.671 0.000 0.000 -0.000 3/32760 270.0 4.001 2.974 5.429 0.000 0.000 -0.000 3/32760 280.0 3.835 2.850 5.209 0.000 0.000 -0.000 3/32760 290.0 3.684 2.737 5.008 0.000 0.000 -0.000 3/32760 300.0 3.544 2.633 4.823 0.000 0.000 -0.000 3/32760 310.0 3.415 2.537 4.653 0.000 0.000 -0.000 3/32760 320.0 3.296 2.449 4.496 0.000 0.000 -0.000 3/32760 330.0 3.186 2.367 4.350 0.000 0.000 -0.000 3/32760 340.0 3.083 2.291 4.214 0.000 0.000 -0.000 3/32760 350.0 2.987 2.219 4.088 0.000 0.000 -0.000 3/32760 360.0 2.898 2.153 3.970 0.000 0.000 -0.000 3/32760 370.0 2.814 2.091 3.860 0.000 0.000 -0.000 3/32760 380.0 2.735 2.032 3.756 0.000 0.000 -0.000 3/32760 390.0 2.660 1.977 3.659 0.000 0.000 -0.000 3/32760 400.0 2.590 1.925 3.567 0.000 0.000 -0.000 3/32760 410.0 2.524 1.876 3.481 0.000 0.000 -0.000 3/32760 420.0 2.462 1.830 3.399 0.000 0.000 -0.000 3/32760 430.0 2.402 1.786 3.322 0.000 0.000 -0.000 3/32760 440.0 2.346 1.745 3.249 0.000 0.000 -0.000 3/32760 450.0 2.293 1.705 3.179 0.000 0.000 -0.000 3/32760 460.0 2.242 1.668 3.113 0.000 0.000 -0.000 3/32760 470.0 2.193 1.632 3.050 0.000 0.000 -0.000 3/32760 480.0 2.147 1.598 2.990 0.000 0.000 -0.000 3/32760 490.0 2.103 1.565 2.933 0.000 0.000 -0.000 3/32760 500.0 2.061 1.534 2.878 0.000 0.000 -0.000 3/32760 510.0 2.020 1.504 2.826 0.000 0.000 -0.000 3/32760 520.0 1.981 1.476 2.775 0.000 0.000 -0.000 3/32760 530.0 1.944 1.448 2.727 0.000 0.000 -0.000 3/32760 540.0 1.908 1.422 2.681 0.000 0.000 -0.000 3/32760 550.0 1.874 1.397 2.637 0.000 0.000 -0.000 3/32760 560.0 1.841 1.372 2.594 0.000 0.000 -0.000 3/32760 570.0 1.809 1.349 2.553 0.000 0.000 -0.000 3/32760 580.0 1.779 1.326 2.513 0.000 0.000 -0.000 3/32760 590.0 1.749 1.305 2.475 0.000 0.000 -0.000 3/32760 600.0 1.721 1.284 2.438 0.000 0.000 -0.000 3/32760 610.0 1.693 1.263 2.403 0.000 0.000 -0.000 3/32760 620.0 1.667 1.244 2.368 0.000 0.000 -0.000 3/32760 630.0 1.641 1.225 2.335 0.000 0.000 -0.000 3/32760 640.0 1.616 1.207 2.303 0.000 0.000 -0.000 3/32760 650.0 1.592 1.189 2.272 0.000 0.000 -0.000 3/32760 660.0 1.569 1.172 2.241 0.000 0.000 -0.000 3/32760 670.0 1.546 1.155 2.212 0.000 0.000 -0.000 3/32760 680.0 1.524 1.139 2.184 0.000 0.000 -0.000 3/32760 690.0 1.503 1.124 2.156 0.000 0.000 -0.000 3/32760 700.0 1.483 1.108 2.129 0.000 0.000 -0.000 3/32760 710.0 1.463 1.094 2.103 0.000 0.000 -0.000 3/32760 720.0 1.443 1.079 2.078 0.000 0.000 -0.000 3/32760 730.0 1.424 1.065 2.053 0.000 0.000 -0.000 3/32760 740.0 1.406 1.052 2.029 0.000 0.000 -0.000 3/32760 750.0 1.388 1.039 2.006 0.000 0.000 -0.000 3/32760 760.0 1.371 1.026 1.983 0.000 0.000 -0.000 3/32760 770.0 1.354 1.014 1.961 0.000 0.000 -0.000 3/32760 780.0 1.337 1.001 1.939 0.000 0.000 -0.000 3/32760 790.0 1.321 0.990 1.918 0.000 0.000 -0.000 3/32760 800.0 1.306 0.978 1.898 0.000 0.000 -0.000 3/32760 810.0 1.290 0.967 1.878 0.000 0.000 -0.000 3/32760 820.0 1.275 0.956 1.858 0.000 0.000 -0.000 3/32760 830.0 1.261 0.945 1.839 0.000 0.000 -0.000 3/32760 840.0 1.247 0.935 1.820 0.000 0.000 -0.000 3/32760 850.0 1.233 0.924 1.802 0.000 0.000 -0.000 3/32760 860.0 1.219 0.914 1.784 0.000 0.000 -0.000 3/32760 870.0 1.206 0.905 1.767 0.000 0.000 -0.000 3/32760 880.0 1.193 0.895 1.750 0.000 0.000 -0.000 3/32760 890.0 1.181 0.886 1.733 0.000 0.000 -0.000 3/32760 900.0 1.168 0.877 1.716 0.000 0.000 -0.000 3/32760 910.0 1.156 0.868 1.700 0.000 0.000 -0.000 3/32760 920.0 1.144 0.859 1.685 0.000 0.000 -0.000 3/32760 930.0 1.133 0.851 1.669 0.000 0.000 -0.000 3/32760 940.0 1.121 0.842 1.654 0.000 0.000 -0.000 3/32760 950.0 1.110 0.834 1.639 0.000 0.000 -0.000 3/32760 960.0 1.099 0.826 1.625 0.000 0.000 -0.000 3/32760 970.0 1.089 0.818 1.611 0.000 0.000 -0.000 3/32760 980.0 1.078 0.811 1.597 0.000 0.000 -0.000 3/32760 990.0 1.068 0.803 1.583 0.000 0.000 -0.000 3/32760 1000.0 1.058 0.796 1.570 0.000 0.000 -0.000 3/32760 Thermal conductivity related properties were written into "kappa-m6514.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:39:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|