----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130189428236794 -4.688601629999999 0.000000000000000 b 4.130189428236794 4.688601629999999 0.000000000000000 c -1.633217723177360 0.000000000000000 7.781015136691697 Atomic positions (fractional): *1 As 0.17670863498652 0.08237324037083 0.97576413824608 74.922 2 As 0.91762675962917 0.82329136501348 0.52423586175392 74.922 3 As 0.82329136501348 0.91762675962917 0.02423586175392 74.922 *4 As 0.78942645030121 0.21057354969879 0.25000000000000 74.922 5 As 0.21057354969879 0.78942645030121 0.75000000000000 74.922 6 As 0.08237324037083 0.17670863498652 0.47576413824608 74.922 *7 Br 0.36729916104557 0.63270083895443 0.25000000000000 79.904 8 Br 0.63270083895443 0.36729916104557 0.75000000000000 79.904 *9 Cd 0.39158967924009 0.08584010909870 0.29813126594872 112.411 10 Cd 0.91415989090130 0.60841032075991 0.20186873405128 112.411 11 Cd 0.08584010909870 0.39158967924009 0.79813126594872 112.411 12 Cd 0.60841032075991 0.91415989090130 0.70186873405128 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.260378856473588 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377203259999998 0.000000000000000 c -1.633217723177360 0.000000000000000 7.781015136691697 Atomic positions (fractional): *1 As 0.12954093767867 0.95283230269216 0.97576413824608 74.922 > 1 2 As 0.87045906232132 0.95283230269216 0.52423586175392 74.922 > 2 3 As 0.87045906232132 0.04716769730784 0.02423586175392 74.922 > 3 *4 As 0.50000000000000 0.71057354969879 0.25000000000000 74.922 > 4 5 As 0.50000000000000 0.28942645030121 0.75000000000000 74.922 > 5 6 As 0.12954093767867 0.04716769730784 0.47576413824608 74.922 > 6 7 As 0.62954093767868 0.45283230269216 0.97576413824608 74.922 > 1 8 As 0.37045906232132 0.45283230269216 0.52423586175392 74.922 > 2 9 As 0.37045906232132 0.54716769730784 0.02423586175392 74.922 > 3 10 As 0.00000000000000 0.21057354969879 0.25000000000000 74.922 > 4 11 As 0.00000000000000 0.78942645030121 0.75000000000000 74.922 > 5 12 As 0.62954093767868 0.54716769730784 0.47576413824608 74.922 > 6 *13 Br 0.50000000000000 0.13270083895443 0.25000000000000 79.904 > 7 14 Br 0.50000000000000 0.86729916104557 0.75000000000000 79.904 > 8 15 Br 0.00000000000000 0.63270083895443 0.25000000000000 79.904 > 7 16 Br 0.00000000000000 0.36729916104557 0.75000000000000 79.904 > 8 *17 Cd 0.23871489416939 0.84712521492930 0.29813126594872 112.411 > 9 18 Cd 0.76128510583061 0.84712521492930 0.20186873405128 112.411 > 10 19 Cd 0.23871489416939 0.15287478507070 0.79813126594872 112.411 > 11 20 Cd 0.76128510583061 0.15287478507070 0.70186873405128 112.411 > 12 21 Cd 0.73871489416939 0.34712521492930 0.29813126594872 112.411 > 9 22 Cd 0.26128510583061 0.34712521492930 0.20186873405128 112.411 > 10 23 Cd 0.73871489416939 0.65287478507070 0.79813126594872 112.411 > 11 24 Cd 0.26128510583061 0.65287478507070 0.70186873405128 112.411 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.520757712947177 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377203259999998 0.000000000000000 c -3.266435446354720 0.000000000000000 15.562030273383394 Atomic positions (fractional): *1 As 0.06477046883934 0.95283230269216 0.48788206912304 74.922 > 1 2 As 0.56477046883934 0.95283230269216 0.48788206912304 74.922 > 1 3 As 0.06477046883934 0.95283230269216 0.98788206912304 74.922 > 1 4 As 0.56477046883934 0.95283230269216 0.98788206912304 74.922 > 1 5 As 0.43522953116066 0.95283230269216 0.26211793087696 74.922 > 2 6 As 0.93522953116066 0.95283230269216 0.26211793087696 74.922 > 2 7 As 0.43522953116066 0.95283230269216 0.76211793087696 74.922 > 2 8 As 0.93522953116066 0.95283230269216 0.76211793087696 74.922 > 2 9 As 0.43522953116066 0.04716769730784 0.01211793087696 74.922 > 3 10 As 0.93522953116066 0.04716769730784 0.01211793087696 74.922 > 3 11 As 0.43522953116066 0.04716769730784 0.51211793087696 74.922 > 3 12 As 0.93522953116066 0.04716769730784 0.51211793087696 74.922 > 3 *13 As 0.25000000000000 0.71057354969879 0.12500000000000 74.922 > 4 14 As 0.75000000000000 0.71057354969879 0.12500000000000 74.922 > 4 15 As 0.25000000000000 0.71057354969879 0.62500000000000 74.922 > 4 16 As 0.75000000000000 0.71057354969879 0.62500000000000 74.922 > 4 17 As 0.25000000000000 0.28942645030121 0.37500000000000 74.922 > 5 18 As 0.75000000000000 0.28942645030121 0.37500000000000 74.922 > 5 19 As 0.25000000000000 0.28942645030121 0.87500000000000 74.922 > 5 20 As 0.75000000000000 0.28942645030121 0.87500000000000 74.922 > 5 21 As 0.06477046883934 0.04716769730784 0.23788206912304 74.922 > 6 22 As 0.56477046883934 0.04716769730784 0.23788206912304 74.922 > 6 23 As 0.06477046883934 0.04716769730784 0.73788206912304 74.922 > 6 24 As 0.56477046883934 0.04716769730784 0.73788206912304 74.922 > 6 25 As 0.31477046883934 0.45283230269216 0.48788206912304 74.922 > 1 26 As 0.81477046883934 0.45283230269216 0.48788206912304 74.922 > 1 27 As 0.31477046883934 0.45283230269216 0.98788206912304 74.922 > 1 28 As 0.81477046883934 0.45283230269216 0.98788206912304 74.922 > 1 29 As 0.18522953116066 0.45283230269216 0.26211793087696 74.922 > 2 30 As 0.68522953116066 0.45283230269216 0.26211793087696 74.922 > 2 31 As 0.18522953116066 0.45283230269216 0.76211793087696 74.922 > 2 32 As 0.68522953116066 0.45283230269216 0.76211793087696 74.922 > 2 33 As 0.18522953116066 0.54716769730784 0.01211793087696 74.922 > 3 34 As 0.68522953116066 0.54716769730784 0.01211793087696 74.922 > 3 35 As 0.18522953116066 0.54716769730784 0.51211793087696 74.922 > 3 36 As 0.68522953116066 0.54716769730784 0.51211793087696 74.922 > 3 37 As 0.00000000000000 0.21057354969879 0.12500000000000 74.922 > 4 38 As 0.50000000000000 0.21057354969879 0.12500000000000 74.922 > 4 39 As 0.00000000000000 0.21057354969879 0.62500000000000 74.922 > 4 40 As 0.50000000000000 0.21057354969879 0.62500000000000 74.922 > 4 41 As 0.00000000000000 0.78942645030121 0.37500000000000 74.922 > 5 42 As 0.50000000000000 0.78942645030121 0.37500000000000 74.922 > 5 43 As 0.00000000000000 0.78942645030121 0.87500000000000 74.922 > 5 44 As 0.50000000000000 0.78942645030121 0.87500000000000 74.922 > 5 45 As 0.31477046883934 0.54716769730784 0.23788206912304 74.922 > 6 46 As 0.81477046883934 0.54716769730784 0.23788206912304 74.922 > 6 47 As 0.31477046883934 0.54716769730784 0.73788206912304 74.922 > 6 48 As 0.81477046883934 0.54716769730784 0.73788206912304 74.922 > 6 *49 Br 0.25000000000000 0.13270083895443 0.12500000000000 79.904 > 7 50 Br 0.75000000000000 0.13270083895443 0.12500000000000 79.904 > 7 51 Br 0.25000000000000 0.13270083895443 0.62500000000000 79.904 > 7 52 Br 0.75000000000000 0.13270083895443 0.62500000000000 79.904 > 7 53 Br 0.25000000000000 0.86729916104557 0.37500000000000 79.904 > 8 54 Br 0.75000000000000 0.86729916104557 0.37500000000000 79.904 > 8 55 Br 0.25000000000000 0.86729916104557 0.87500000000000 79.904 > 8 56 Br 0.75000000000000 0.86729916104557 0.87500000000000 79.904 > 8 57 Br 0.00000000000000 0.63270083895443 0.12500000000000 79.904 > 7 58 Br 0.50000000000000 0.63270083895443 0.12500000000000 79.904 > 7 59 Br 0.00000000000000 0.63270083895443 0.62500000000000 79.904 > 7 60 Br 0.50000000000000 0.63270083895443 0.62500000000000 79.904 > 7 61 Br 0.00000000000000 0.36729916104557 0.37500000000000 79.904 > 8 62 Br 0.50000000000000 0.36729916104557 0.37500000000000 79.904 > 8 63 Br 0.00000000000000 0.36729916104557 0.87500000000000 79.904 > 8 64 Br 0.50000000000000 0.36729916104557 0.87500000000000 79.904 > 8 *65 Cd 0.11935744708470 0.84712521492930 0.14906563297436 112.411 > 9 66 Cd 0.61935744708470 0.84712521492930 0.14906563297436 112.411 > 9 67 Cd 0.11935744708470 0.84712521492930 0.64906563297436 112.411 > 9 68 Cd 0.61935744708470 0.84712521492930 0.64906563297436 112.411 > 9 69 Cd 0.38064255291530 0.84712521492930 0.10093436702564 112.411 > 10 70 Cd 0.88064255291530 0.84712521492930 0.10093436702564 112.411 > 10 71 Cd 0.38064255291530 0.84712521492930 0.60093436702564 112.411 > 10 72 Cd 0.88064255291530 0.84712521492930 0.60093436702564 112.411 > 10 73 Cd 0.11935744708470 0.15287478507070 0.39906563297436 112.411 > 11 74 Cd 0.61935744708470 0.15287478507070 0.39906563297436 112.411 > 11 75 Cd 0.11935744708470 0.15287478507070 0.89906563297436 112.411 > 11 76 Cd 0.61935744708470 0.15287478507070 0.89906563297436 112.411 > 11 77 Cd 0.38064255291530 0.15287478507070 0.35093436702564 112.411 > 12 78 Cd 0.88064255291530 0.15287478507070 0.35093436702564 112.411 > 12 79 Cd 0.38064255291530 0.15287478507070 0.85093436702564 112.411 > 12 80 Cd 0.88064255291530 0.15287478507070 0.85093436702564 112.411 > 12 81 Cd 0.36935744708470 0.34712521492930 0.14906563297436 112.411 > 9 82 Cd 0.86935744708470 0.34712521492930 0.14906563297436 112.411 > 9 83 Cd 0.36935744708470 0.34712521492930 0.64906563297436 112.411 > 9 84 Cd 0.86935744708470 0.34712521492930 0.64906563297436 112.411 > 9 85 Cd 0.13064255291530 0.34712521492930 0.10093436702564 112.411 > 10 86 Cd 0.63064255291530 0.34712521492930 0.10093436702564 112.411 > 10 87 Cd 0.13064255291530 0.34712521492930 0.60093436702564 112.411 > 10 88 Cd 0.63064255291530 0.34712521492930 0.60093436702564 112.411 > 10 89 Cd 0.36935744708470 0.65287478507070 0.39906563297436 112.411 > 11 90 Cd 0.86935744708470 0.65287478507070 0.39906563297436 112.411 > 11 91 Cd 0.36935744708470 0.65287478507070 0.89906563297436 112.411 > 11 92 Cd 0.86935744708470 0.65287478507070 0.89906563297436 112.411 > 11 93 Cd 0.13064255291530 0.65287478507070 0.35093436702564 112.411 > 12 94 Cd 0.63064255291530 0.65287478507070 0.35093436702564 112.411 > 12 95 Cd 0.13064255291530 0.65287478507070 0.85093436702564 112.411 > 12 96 Cd 0.63064255291530 0.65287478507070 0.85093436702564 112.411 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8101675 0.0000000 0.0745136 0.0000000 10.3316201 0.0000000 0.0745271 0.0000000 12.2207634 -------------------------- Born effective charges -------------------------- 1 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 2 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 3 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 4 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 5 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 6 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 7 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 8 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 9 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 10 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 11 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 12 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 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: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.580 Solver_block: 200 / 400 - Time: 1.588 Solver_block: 300 / 400 - Time: 1.579 Solver_block: 400 / 400 - Time: 1.589 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.370 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 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: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:40:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130189428236794 -4.688601629999999 0.000000000000000 b 4.130189428236794 4.688601629999999 0.000000000000000 c -1.633217723177360 0.000000000000000 7.781015136691697 Atomic positions (fractional): 1 As 0.17670863498652 0.08237324037083 0.97576413824608 74.922 2 As 0.91762675962917 0.82329136501348 0.52423586175392 74.922 3 As 0.82329136501348 0.91762675962917 0.02423586175392 74.922 4 As 0.78942645030121 0.21057354969879 0.25000000000000 74.922 5 As 0.21057354969879 0.78942645030121 0.75000000000000 74.922 6 As 0.08237324037083 0.17670863498652 0.47576413824608 74.922 7 Br 0.36729916104557 0.63270083895443 0.25000000000000 79.904 8 Br 0.63270083895443 0.36729916104557 0.75000000000000 79.904 9 Cd 0.39158967924009 0.08584010909870 0.29813126594872 112.411 10 Cd 0.91415989090130 0.60841032075991 0.20186873405128 112.411 11 Cd 0.08584010909870 0.39158967924009 0.79813126594872 112.411 12 Cd 0.60841032075991 0.91415989090130 0.70186873405128 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.520757712947177 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377203259999998 0.000000000000000 c -3.266435446354720 0.000000000000000 15.562030273383394 Atomic positions (fractional): 1 As 0.06477046883934 0.95283230269216 0.48788206912304 74.922 > 1 2 As 0.56477046883934 0.95283230269216 0.48788206912304 74.922 > 1 3 As 0.06477046883934 0.95283230269216 0.98788206912304 74.922 > 1 4 As 0.56477046883934 0.95283230269216 0.98788206912304 74.922 > 1 5 As 0.43522953116066 0.95283230269216 0.26211793087696 74.922 > 5 6 As 0.93522953116066 0.95283230269216 0.26211793087696 74.922 > 5 7 As 0.43522953116066 0.95283230269216 0.76211793087696 74.922 > 5 8 As 0.93522953116066 0.95283230269216 0.76211793087696 74.922 > 5 9 As 0.43522953116066 0.04716769730784 0.01211793087696 74.922 > 9 10 As 0.93522953116066 0.04716769730784 0.01211793087696 74.922 > 9 11 As 0.43522953116066 0.04716769730784 0.51211793087696 74.922 > 9 12 As 0.93522953116066 0.04716769730784 0.51211793087696 74.922 > 9 13 As 0.25000000000000 0.71057354969879 0.12500000000000 74.922 > 13 14 As 0.75000000000000 0.71057354969879 0.12500000000000 74.922 > 13 15 As 0.25000000000000 0.71057354969879 0.62500000000000 74.922 > 13 16 As 0.75000000000000 0.71057354969879 0.62500000000000 74.922 > 13 17 As 0.25000000000000 0.28942645030121 0.37500000000000 74.922 > 17 18 As 0.75000000000000 0.28942645030121 0.37500000000000 74.922 > 17 19 As 0.25000000000000 0.28942645030121 0.87500000000000 74.922 > 17 20 As 0.75000000000000 0.28942645030121 0.87500000000000 74.922 > 17 21 As 0.06477046883934 0.04716769730784 0.23788206912304 74.922 > 21 22 As 0.56477046883934 0.04716769730784 0.23788206912304 74.922 > 21 23 As 0.06477046883934 0.04716769730784 0.73788206912304 74.922 > 21 24 As 0.56477046883934 0.04716769730784 0.73788206912304 74.922 > 21 25 As 0.31477046883934 0.45283230269216 0.48788206912304 74.922 > 1 26 As 0.81477046883934 0.45283230269216 0.48788206912304 74.922 > 1 27 As 0.31477046883934 0.45283230269216 0.98788206912304 74.922 > 1 28 As 0.81477046883934 0.45283230269216 0.98788206912304 74.922 > 1 29 As 0.18522953116066 0.45283230269216 0.26211793087696 74.922 > 5 30 As 0.68522953116066 0.45283230269216 0.26211793087696 74.922 > 5 31 As 0.18522953116066 0.45283230269216 0.76211793087696 74.922 > 5 32 As 0.68522953116066 0.45283230269216 0.76211793087696 74.922 > 5 33 As 0.18522953116066 0.54716769730784 0.01211793087696 74.922 > 9 34 As 0.68522953116066 0.54716769730784 0.01211793087696 74.922 > 9 35 As 0.18522953116066 0.54716769730784 0.51211793087696 74.922 > 9 36 As 0.68522953116066 0.54716769730784 0.51211793087696 74.922 > 9 37 As 0.00000000000000 0.21057354969879 0.12500000000000 74.922 > 13 38 As 0.50000000000000 0.21057354969879 0.12500000000000 74.922 > 13 39 As 0.00000000000000 0.21057354969879 0.62500000000000 74.922 > 13 40 As 0.50000000000000 0.21057354969879 0.62500000000000 74.922 > 13 41 As 0.00000000000000 0.78942645030121 0.37500000000000 74.922 > 17 42 As 0.50000000000000 0.78942645030121 0.37500000000000 74.922 > 17 43 As 0.00000000000000 0.78942645030121 0.87500000000000 74.922 > 17 44 As 0.50000000000000 0.78942645030121 0.87500000000000 74.922 > 17 45 As 0.31477046883934 0.54716769730784 0.23788206912304 74.922 > 21 46 As 0.81477046883934 0.54716769730784 0.23788206912304 74.922 > 21 47 As 0.31477046883934 0.54716769730784 0.73788206912304 74.922 > 21 48 As 0.81477046883934 0.54716769730784 0.73788206912304 74.922 > 21 49 Br 0.25000000000000 0.13270083895443 0.12500000000000 79.904 > 49 50 Br 0.75000000000000 0.13270083895443 0.12500000000000 79.904 > 49 51 Br 0.25000000000000 0.13270083895443 0.62500000000000 79.904 > 49 52 Br 0.75000000000000 0.13270083895443 0.62500000000000 79.904 > 49 53 Br 0.25000000000000 0.86729916104557 0.37500000000000 79.904 > 53 54 Br 0.75000000000000 0.86729916104557 0.37500000000000 79.904 > 53 55 Br 0.25000000000000 0.86729916104557 0.87500000000000 79.904 > 53 56 Br 0.75000000000000 0.86729916104557 0.87500000000000 79.904 > 53 57 Br 0.00000000000000 0.63270083895443 0.12500000000000 79.904 > 49 58 Br 0.50000000000000 0.63270083895443 0.12500000000000 79.904 > 49 59 Br 0.00000000000000 0.63270083895443 0.62500000000000 79.904 > 49 60 Br 0.50000000000000 0.63270083895443 0.62500000000000 79.904 > 49 61 Br 0.00000000000000 0.36729916104557 0.37500000000000 79.904 > 53 62 Br 0.50000000000000 0.36729916104557 0.37500000000000 79.904 > 53 63 Br 0.00000000000000 0.36729916104557 0.87500000000000 79.904 > 53 64 Br 0.50000000000000 0.36729916104557 0.87500000000000 79.904 > 53 65 Cd 0.11935744708470 0.84712521492930 0.14906563297436 112.411 > 65 66 Cd 0.61935744708470 0.84712521492930 0.14906563297436 112.411 > 65 67 Cd 0.11935744708470 0.84712521492930 0.64906563297436 112.411 > 65 68 Cd 0.61935744708470 0.84712521492930 0.64906563297436 112.411 > 65 69 Cd 0.38064255291530 0.84712521492930 0.10093436702564 112.411 > 69 70 Cd 0.88064255291530 0.84712521492930 0.10093436702564 112.411 > 69 71 Cd 0.38064255291530 0.84712521492930 0.60093436702564 112.411 > 69 72 Cd 0.88064255291530 0.84712521492930 0.60093436702564 112.411 > 69 73 Cd 0.11935744708470 0.15287478507070 0.39906563297436 112.411 > 73 74 Cd 0.61935744708470 0.15287478507070 0.39906563297436 112.411 > 73 75 Cd 0.11935744708470 0.15287478507070 0.89906563297436 112.411 > 73 76 Cd 0.61935744708470 0.15287478507070 0.89906563297436 112.411 > 73 77 Cd 0.38064255291530 0.15287478507070 0.35093436702564 112.411 > 77 78 Cd 0.88064255291530 0.15287478507070 0.35093436702564 112.411 > 77 79 Cd 0.38064255291530 0.15287478507070 0.85093436702564 112.411 > 77 80 Cd 0.88064255291530 0.15287478507070 0.85093436702564 112.411 > 77 81 Cd 0.36935744708470 0.34712521492930 0.14906563297436 112.411 > 65 82 Cd 0.86935744708470 0.34712521492930 0.14906563297436 112.411 > 65 83 Cd 0.36935744708470 0.34712521492930 0.64906563297436 112.411 > 65 84 Cd 0.86935744708470 0.34712521492930 0.64906563297436 112.411 > 65 85 Cd 0.13064255291530 0.34712521492930 0.10093436702564 112.411 > 69 86 Cd 0.63064255291530 0.34712521492930 0.10093436702564 112.411 > 69 87 Cd 0.13064255291530 0.34712521492930 0.60093436702564 112.411 > 69 88 Cd 0.63064255291530 0.34712521492930 0.60093436702564 112.411 > 69 89 Cd 0.36935744708470 0.65287478507070 0.39906563297436 112.411 > 73 90 Cd 0.86935744708470 0.65287478507070 0.39906563297436 112.411 > 73 91 Cd 0.36935744708470 0.65287478507070 0.89906563297436 112.411 > 73 92 Cd 0.86935744708470 0.65287478507070 0.89906563297436 112.411 > 73 93 Cd 0.13064255291530 0.65287478507070 0.35093436702564 112.411 > 77 94 Cd 0.63064255291530 0.65287478507070 0.35093436702564 112.411 > 77 95 Cd 0.13064255291530 0.65287478507070 0.85093436702564 112.411 > 77 96 Cd 0.63064255291530 0.65287478507070 0.85093436702564 112.411 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8101675 0.0000000 0.0745136 0.0000000 10.3316201 0.0000000 0.0745271 0.0000000 12.2207634 -------------------------- Born effective charges -------------------------- 1 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 2 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 3 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 4 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 5 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 6 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 7 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 8 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 9 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 10 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 11 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 12 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 ---------------------------------------------------------------------------- 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 13, 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:40:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.130189428236794 -4.688601629999999 0.000000000000000 b 4.130189428236794 4.688601629999999 0.000000000000000 c -1.633217723177360 0.000000000000000 7.781015136691697 Atomic positions (fractional): 1 As 0.17670863498652 0.08237324037083 0.97576413824608 74.922 2 As 0.91762675962917 0.82329136501348 0.52423586175392 74.922 3 As 0.82329136501348 0.91762675962917 0.02423586175392 74.922 4 As 0.78942645030121 0.21057354969879 0.25000000000000 74.922 5 As 0.21057354969879 0.78942645030121 0.75000000000000 74.922 6 As 0.08237324037083 0.17670863498652 0.47576413824608 74.922 7 Br 0.36729916104557 0.63270083895443 0.25000000000000 79.904 8 Br 0.63270083895443 0.36729916104557 0.75000000000000 79.904 9 Cd 0.39158967924009 0.08584010909870 0.29813126594872 112.411 10 Cd 0.91415989090130 0.60841032075991 0.20186873405128 112.411 11 Cd 0.08584010909870 0.39158967924009 0.79813126594872 112.411 12 Cd 0.60841032075991 0.91415989090130 0.70186873405128 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.520757712947177 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377203259999998 0.000000000000000 c -3.266435446354720 0.000000000000000 15.562030273383394 Atomic positions (fractional): 1 As 0.06477046883934 0.95283230269216 0.48788206912304 74.922 > 1 2 As 0.56477046883934 0.95283230269216 0.48788206912304 74.922 > 1 3 As 0.06477046883934 0.95283230269216 0.98788206912304 74.922 > 1 4 As 0.56477046883934 0.95283230269216 0.98788206912304 74.922 > 1 5 As 0.43522953116066 0.95283230269216 0.26211793087696 74.922 > 5 6 As 0.93522953116066 0.95283230269216 0.26211793087696 74.922 > 5 7 As 0.43522953116066 0.95283230269216 0.76211793087696 74.922 > 5 8 As 0.93522953116066 0.95283230269216 0.76211793087696 74.922 > 5 9 As 0.43522953116066 0.04716769730784 0.01211793087696 74.922 > 9 10 As 0.93522953116066 0.04716769730784 0.01211793087696 74.922 > 9 11 As 0.43522953116066 0.04716769730784 0.51211793087696 74.922 > 9 12 As 0.93522953116066 0.04716769730784 0.51211793087696 74.922 > 9 13 As 0.25000000000000 0.71057354969879 0.12500000000000 74.922 > 13 14 As 0.75000000000000 0.71057354969879 0.12500000000000 74.922 > 13 15 As 0.25000000000000 0.71057354969879 0.62500000000000 74.922 > 13 16 As 0.75000000000000 0.71057354969879 0.62500000000000 74.922 > 13 17 As 0.25000000000000 0.28942645030121 0.37500000000000 74.922 > 17 18 As 0.75000000000000 0.28942645030121 0.37500000000000 74.922 > 17 19 As 0.25000000000000 0.28942645030121 0.87500000000000 74.922 > 17 20 As 0.75000000000000 0.28942645030121 0.87500000000000 74.922 > 17 21 As 0.06477046883934 0.04716769730784 0.23788206912304 74.922 > 21 22 As 0.56477046883934 0.04716769730784 0.23788206912304 74.922 > 21 23 As 0.06477046883934 0.04716769730784 0.73788206912304 74.922 > 21 24 As 0.56477046883934 0.04716769730784 0.73788206912304 74.922 > 21 25 As 0.31477046883934 0.45283230269216 0.48788206912304 74.922 > 1 26 As 0.81477046883934 0.45283230269216 0.48788206912304 74.922 > 1 27 As 0.31477046883934 0.45283230269216 0.98788206912304 74.922 > 1 28 As 0.81477046883934 0.45283230269216 0.98788206912304 74.922 > 1 29 As 0.18522953116066 0.45283230269216 0.26211793087696 74.922 > 5 30 As 0.68522953116066 0.45283230269216 0.26211793087696 74.922 > 5 31 As 0.18522953116066 0.45283230269216 0.76211793087696 74.922 > 5 32 As 0.68522953116066 0.45283230269216 0.76211793087696 74.922 > 5 33 As 0.18522953116066 0.54716769730784 0.01211793087696 74.922 > 9 34 As 0.68522953116066 0.54716769730784 0.01211793087696 74.922 > 9 35 As 0.18522953116066 0.54716769730784 0.51211793087696 74.922 > 9 36 As 0.68522953116066 0.54716769730784 0.51211793087696 74.922 > 9 37 As 0.00000000000000 0.21057354969879 0.12500000000000 74.922 > 13 38 As 0.50000000000000 0.21057354969879 0.12500000000000 74.922 > 13 39 As 0.00000000000000 0.21057354969879 0.62500000000000 74.922 > 13 40 As 0.50000000000000 0.21057354969879 0.62500000000000 74.922 > 13 41 As 0.00000000000000 0.78942645030121 0.37500000000000 74.922 > 17 42 As 0.50000000000000 0.78942645030121 0.37500000000000 74.922 > 17 43 As 0.00000000000000 0.78942645030121 0.87500000000000 74.922 > 17 44 As 0.50000000000000 0.78942645030121 0.87500000000000 74.922 > 17 45 As 0.31477046883934 0.54716769730784 0.23788206912304 74.922 > 21 46 As 0.81477046883934 0.54716769730784 0.23788206912304 74.922 > 21 47 As 0.31477046883934 0.54716769730784 0.73788206912304 74.922 > 21 48 As 0.81477046883934 0.54716769730784 0.73788206912304 74.922 > 21 49 Br 0.25000000000000 0.13270083895443 0.12500000000000 79.904 > 49 50 Br 0.75000000000000 0.13270083895443 0.12500000000000 79.904 > 49 51 Br 0.25000000000000 0.13270083895443 0.62500000000000 79.904 > 49 52 Br 0.75000000000000 0.13270083895443 0.62500000000000 79.904 > 49 53 Br 0.25000000000000 0.86729916104557 0.37500000000000 79.904 > 53 54 Br 0.75000000000000 0.86729916104557 0.37500000000000 79.904 > 53 55 Br 0.25000000000000 0.86729916104557 0.87500000000000 79.904 > 53 56 Br 0.75000000000000 0.86729916104557 0.87500000000000 79.904 > 53 57 Br 0.00000000000000 0.63270083895443 0.12500000000000 79.904 > 49 58 Br 0.50000000000000 0.63270083895443 0.12500000000000 79.904 > 49 59 Br 0.00000000000000 0.63270083895443 0.62500000000000 79.904 > 49 60 Br 0.50000000000000 0.63270083895443 0.62500000000000 79.904 > 49 61 Br 0.00000000000000 0.36729916104557 0.37500000000000 79.904 > 53 62 Br 0.50000000000000 0.36729916104557 0.37500000000000 79.904 > 53 63 Br 0.00000000000000 0.36729916104557 0.87500000000000 79.904 > 53 64 Br 0.50000000000000 0.36729916104557 0.87500000000000 79.904 > 53 65 Cd 0.11935744708470 0.84712521492930 0.14906563297436 112.411 > 65 66 Cd 0.61935744708470 0.84712521492930 0.14906563297436 112.411 > 65 67 Cd 0.11935744708470 0.84712521492930 0.64906563297436 112.411 > 65 68 Cd 0.61935744708470 0.84712521492930 0.64906563297436 112.411 > 65 69 Cd 0.38064255291530 0.84712521492930 0.10093436702564 112.411 > 69 70 Cd 0.88064255291530 0.84712521492930 0.10093436702564 112.411 > 69 71 Cd 0.38064255291530 0.84712521492930 0.60093436702564 112.411 > 69 72 Cd 0.88064255291530 0.84712521492930 0.60093436702564 112.411 > 69 73 Cd 0.11935744708470 0.15287478507070 0.39906563297436 112.411 > 73 74 Cd 0.61935744708470 0.15287478507070 0.39906563297436 112.411 > 73 75 Cd 0.11935744708470 0.15287478507070 0.89906563297436 112.411 > 73 76 Cd 0.61935744708470 0.15287478507070 0.89906563297436 112.411 > 73 77 Cd 0.38064255291530 0.15287478507070 0.35093436702564 112.411 > 77 78 Cd 0.88064255291530 0.15287478507070 0.35093436702564 112.411 > 77 79 Cd 0.38064255291530 0.15287478507070 0.85093436702564 112.411 > 77 80 Cd 0.88064255291530 0.15287478507070 0.85093436702564 112.411 > 77 81 Cd 0.36935744708470 0.34712521492930 0.14906563297436 112.411 > 65 82 Cd 0.86935744708470 0.34712521492930 0.14906563297436 112.411 > 65 83 Cd 0.36935744708470 0.34712521492930 0.64906563297436 112.411 > 65 84 Cd 0.86935744708470 0.34712521492930 0.64906563297436 112.411 > 65 85 Cd 0.13064255291530 0.34712521492930 0.10093436702564 112.411 > 69 86 Cd 0.63064255291530 0.34712521492930 0.10093436702564 112.411 > 69 87 Cd 0.13064255291530 0.34712521492930 0.60093436702564 112.411 > 69 88 Cd 0.63064255291530 0.34712521492930 0.60093436702564 112.411 > 69 89 Cd 0.36935744708470 0.65287478507070 0.39906563297436 112.411 > 73 90 Cd 0.86935744708470 0.65287478507070 0.39906563297436 112.411 > 73 91 Cd 0.36935744708470 0.65287478507070 0.89906563297436 112.411 > 73 92 Cd 0.86935744708470 0.65287478507070 0.89906563297436 112.411 > 73 93 Cd 0.13064255291530 0.65287478507070 0.35093436702564 112.411 > 77 94 Cd 0.63064255291530 0.65287478507070 0.35093436702564 112.411 > 77 95 Cd 0.13064255291530 0.65287478507070 0.85093436702564 112.411 > 77 96 Cd 0.63064255291530 0.65287478507070 0.85093436702564 112.411 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8101675 0.0000000 0.0745136 0.0000000 10.3316201 0.0000000 0.0745271 0.0000000 12.2207634 -------------------------- Born effective charges -------------------------- 1 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 2 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 3 As -0.5366579 -0.2359276 -0.1280842 -0.1242790 -0.7177589 0.3450660 -0.2682040 0.3086921 -1.3320840 4 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 5 As -0.9837074 0.0000000 0.3167586 0.0000000 -0.4576424 0.0000000 0.6007951 0.0000000 -0.5014188 6 As -0.5366579 0.2359276 -0.1280842 0.1242790 -0.7177589 -0.3450660 -0.2682040 -0.3086921 -1.3320840 7 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 8 Br -2.5144130 0.0000000 -0.2141376 0.0000000 -2.2725469 0.0000000 -0.1499021 0.0000000 -1.3989438 9 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 10 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 11 Cd 2.2857181 0.4232995 0.0767737 0.5151011 2.0828535 0.1380862 0.0427575 0.1339897 2.2822653 12 Cd 2.2857181 -0.4232995 0.0767737 -0.5151011 2.0828535 -0.1380862 0.0427575 -0.1339897 2.2822653 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 6 ] 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: 0.62, Number of G-points: 295, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/114) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.637 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.819 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/114) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 8.590 -5.760 -0.046) 10.342 0.333 ( 11.339 -9.069 7.084) 16.156 0.667 ( 23.576 -14.797 -2.947) 27.991 0.977 ( 9.957 -5.538 1.219) 11.458 1.254 ( 0.272 3.622 0.816) 3.723 1.323 ( -0.983 -1.524 1.493) 2.349 1.408 ( 1.867 -0.025 0.202) 1.878 1.486 ( 1.416 0.802 0.464) 1.692 1.677 ( -2.398 -3.023 0.107) 3.860 1.752 ( 0.339 -0.979 2.092) 2.335 1.860 ( -1.216 -1.663 -1.604) 2.611 1.917 ( -0.669 2.889 1.701) 3.419 2.061 ( 0.449 -1.145 -4.697) 4.855 2.127 ( 2.351 -4.647 2.602) 5.822 2.419 ( -3.815 3.760 1.325) 5.517 2.880 ( 1.499 -7.494 -0.680) 7.673 3.074 ( 2.415 -1.231 -0.785) 2.822 3.261 ( 12.101 13.584 9.921) 20.722 3.416 ( 4.092 0.689 -2.314) 4.751 3.540 ( 2.290 -1.633 0.746) 2.910 3.744 ( -3.155 -1.826 -1.134) 3.817 3.827 ( -2.095 -5.445 -1.262) 5.969 4.832 ( -4.350 0.968 -0.213) 4.462 5.307 ( -7.640 5.004 -0.112) 9.134 5.841 ( 7.144 2.466 0.381) 7.567 6.111 ( -8.990 -0.177 2.856) 9.434 6.380 ( 2.090 -0.255 -3.157) 3.795 6.556 ( -5.388 0.502 -1.488) 5.612 6.667 ( 0.781 -2.379 1.706) 3.030 6.799 ( 7.592 0.523 -3.535) 8.391 7.379 ( 0.344 -0.755 0.289) 0.878 7.430 ( 0.456 0.567 -0.015) 0.728 7.579 ( -0.164 -0.931 0.359) 1.011 7.654 ( -0.058 -0.232 -0.005) 0.240 7.837 ( 1.106 -1.454 -0.434) 1.878 7.879 ( -0.343 0.062 0.181) 0.392 ======================= Grid point 2 (3/114) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 2.994 -2.009 -0.580) 3.652 0.603 ( 7.992 -4.958 5.413) 10.851 1.017 ( 13.305 -1.408 0.971) 13.414 1.177 ( 2.501 1.543 -0.849) 3.059 1.275 ( 5.810 -2.335 -3.796) 7.323 1.334 ( 0.622 -1.916 4.767) 5.175 1.434 ( 0.879 -1.267 0.394) 1.591 1.514 ( 1.691 0.713 2.106) 2.793 1.731 ( 0.374 -3.186 -1.242) 3.440 1.772 ( -1.340 -2.234 2.485) 3.600 1.864 ( 0.326 2.789 0.138) 2.811 1.921 ( 2.390 -8.504 0.489) 8.847 2.061 ( 1.503 0.498 -5.158) 5.396 2.290 ( 4.607 -5.023 0.091) 6.816 2.322 ( -1.269 -2.830 1.304) 3.364 3.022 ( 3.713 -7.172 -0.725) 8.108 3.141 ( 3.362 -2.179 -0.880) 4.102 3.299 ( 5.656 4.599 3.688) 8.169 3.470 ( 3.343 -0.607 -0.027) 3.397 3.608 ( 2.727 -1.233 0.824) 3.104 3.730 ( 0.429 -0.222 -1.482) 1.559 3.851 ( -1.195 -2.224 -1.060) 2.738 4.711 ( -8.121 3.198 0.804) 8.765 5.091 ( -8.170 7.412 -0.748) 11.056 5.913 ( 7.706 4.247 -2.506) 9.149 5.998 ( -5.521 0.521 2.629) 6.138 6.335 ( -5.517 0.991 0.705) 5.649 6.513 ( -1.674 -1.735 -1.650) 2.921 6.740 ( 3.008 -2.886 1.485) 4.425 6.872 ( 4.062 0.426 -2.019) 4.556 7.401 ( 0.643 -1.262 0.359) 1.461 7.431 ( 0.822 0.612 -0.190) 1.042 7.593 ( -0.127 -1.130 0.551) 1.263 7.651 ( -0.379 0.116 0.043) 0.399 7.868 ( -0.263 -0.135 0.170) 0.341 7.885 ( 1.333 -1.808 -0.426) 2.286 ======================= Grid point 3 (4/114) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -0.965 1.171 -0.830) 1.729 0.704 ( 1.541 2.125 2.650) 3.730 1.190 ( 7.168 -0.149 0.753) 7.209 1.203 ( 3.353 -1.562 3.462) 5.067 1.300 ( -0.130 -0.427 -0.955) 1.055 1.435 ( 5.637 -1.344 -3.503) 6.772 1.454 ( 0.795 1.285 0.910) 1.764 1.516 ( -0.753 -0.033 2.466) 2.578 1.711 ( -4.167 -0.405 -0.751) 4.253 1.777 ( -2.070 -1.748 0.919) 2.861 1.861 ( 1.266 -0.047 -0.314) 1.305 2.042 ( -0.784 -1.880 1.504) 2.532 2.100 ( 4.118 -2.924 -0.391) 5.066 2.233 ( -0.865 3.168 -1.249) 3.513 2.652 ( 11.480 -16.216 -1.548) 19.929 3.154 ( 3.574 -3.835 -1.176) 5.373 3.215 ( 2.530 -1.991 -0.244) 3.229 3.323 ( 1.469 1.324 1.603) 2.546 3.521 ( 1.618 -0.650 0.384) 1.785 3.629 ( 0.538 1.677 0.059) 1.763 3.765 ( 3.983 0.129 -0.913) 4.088 3.843 ( -2.028 -0.950 -0.298) 2.259 4.516 ( -10.138 4.435 2.249) 11.292 4.903 ( -4.079 5.058 -1.575) 6.686 5.892 ( -1.857 1.457 -0.756) 2.479 6.005 ( 6.534 3.308 -0.614) 7.349 6.240 ( -7.184 -1.417 2.048) 7.604 6.510 ( -0.604 -0.715 -0.931) 1.320 6.825 ( 2.715 -2.223 0.951) 3.635 6.899 ( 1.322 0.730 -1.324) 2.009 7.428 ( 0.402 -1.170 0.272) 1.267 7.436 ( 0.835 0.508 -0.253) 1.010 7.606 ( -0.101 -0.852 0.388) 0.941 7.642 ( -0.404 0.356 0.056) 0.541 7.861 ( -0.382 0.096 0.225) 0.454 7.928 ( 1.067 -1.384 -0.328) 1.778 ======================= Grid point 4 (5/114) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 -0.000 0.000) 0.000 0.687 ( 0.000 -0.000 0.000) 0.000 1.255 ( 0.000 -0.000 0.000) 0.000 1.267 ( 0.000 -0.000 -0.000) 0.000 1.295 ( 0.000 -0.000 0.000) 0.000 1.434 ( 0.000 -0.000 -0.000) 0.000 1.486 ( 0.000 -0.000 0.000) 0.000 1.531 ( 0.000 -0.000 0.000) 0.000 1.662 ( 0.000 -0.000 -0.000) 0.000 1.772 ( 0.000 -0.000 -0.000) 0.000 1.875 ( 0.000 -0.000 0.000) 0.000 2.046 ( 0.000 -0.000 0.000) 0.000 2.178 ( -0.000 0.000 -0.000) 0.000 2.179 ( 0.000 -0.000 0.000) 0.000 2.890 ( 0.000 -0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 -0.000 -0.000) 0.000 3.319 ( 0.000 -0.000 -0.000) 0.000 3.535 ( 0.000 -0.000 -0.000) 0.000 3.615 ( 0.000 -0.000 -0.000) 0.000 3.802 ( -0.000 -0.000 0.000) 0.000 3.829 ( 0.000 -0.000 -0.000) 0.000 4.390 ( 0.000 -0.000 0.000) 0.000 4.836 ( 0.000 -0.000 0.000) 0.000 5.866 ( 0.000 -0.000 -0.000) 0.000 6.039 ( 0.000 -0.000 0.000) 0.000 6.191 ( 0.000 -0.000 -0.000) 0.000 6.508 ( 0.000 -0.000 0.000) 0.000 6.873 ( 0.000 0.000 -0.000) 0.000 6.892 ( 0.000 -0.000 0.000) 0.000 7.439 ( 0.000 0.000 -0.000) 0.000 7.441 ( -0.000 -0.000 0.000) 0.000 7.612 ( 0.000 -0.000 0.000) 0.000 7.635 ( 0.000 -0.000 0.000) 0.000 7.858 ( 0.000 -0.000 0.000) 0.000 7.945 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/114) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 13.968 -0.000 7.765) 15.981 0.554 ( 19.181 -0.000 -0.059) 19.181 0.980 ( 27.104 -0.000 -4.729) 27.513 1.071 ( 8.407 -0.000 1.944) 8.629 1.282 ( -1.118 0.000 -0.265) 1.149 1.303 ( 0.141 -0.000 1.669) 1.675 1.455 ( 3.398 -0.000 1.636) 3.772 1.534 ( 5.140 -0.000 0.788) 5.200 1.607 ( -2.066 0.000 -0.447) 2.114 1.748 ( -0.831 0.000 3.126) 3.235 1.802 ( -2.932 0.000 -2.698) 3.984 1.954 ( -0.142 0.000 2.926) 2.930 2.062 ( 2.520 -0.000 -6.774) 7.228 2.114 ( 1.030 -0.000 2.533) 2.734 2.381 ( -4.600 0.000 2.946) 5.463 2.895 ( 5.754 -0.000 0.136) 5.756 3.109 ( 3.573 -0.000 -0.882) 3.681 3.455 ( 3.631 -0.000 1.974) 4.133 3.532 ( -1.387 0.000 -1.034) 1.730 3.593 ( 0.007 -0.000 0.113) 0.113 3.602 ( 5.568 -0.000 4.026) 6.871 3.824 ( 3.265 -0.000 -3.852) 5.049 4.750 ( -7.549 0.000 0.579) 7.571 5.205 ( -9.976 0.000 -0.517) 9.989 5.970 ( -7.850 0.000 1.442) 7.981 5.978 ( 8.304 -0.000 -1.014) 8.366 6.407 ( -10.646 0.000 0.226) 10.649 6.453 ( 3.627 -0.000 -2.661) 4.498 6.693 ( 3.550 -0.000 2.371) 4.269 6.885 ( 4.507 -0.000 -3.289) 5.579 7.385 ( 0.886 -0.000 0.716) 1.139 7.445 ( 1.142 -0.000 -0.577) 1.279 7.574 ( 0.028 -0.000 0.668) 0.669 7.650 ( -0.227 0.000 0.264) 0.348 7.851 ( 2.224 -0.000 -0.591) 2.301 7.873 ( -0.585 0.000 0.435) 0.729 ======================= Grid point 11 (7/114) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 12.307 4.483 6.510) 14.627 0.747 ( 16.391 8.741 -0.177) 18.576 1.171 ( 4.187 -1.040 1.943) 4.731 1.219 ( 2.648 2.764 -2.309) 4.470 1.306 ( -0.240 0.370 1.134) 1.217 1.325 ( 4.778 -5.048 -2.370) 7.344 1.480 ( 3.669 2.953 0.923) 4.799 1.592 ( 4.634 2.779 2.184) 5.828 1.679 ( -0.358 -2.298 -2.710) 3.571 1.731 ( -2.118 -0.920 1.380) 2.690 1.842 ( 2.298 -7.701 0.461) 8.050 1.927 ( 1.742 2.925 4.157) 5.373 2.099 ( 4.953 -0.002 -7.283) 8.807 2.216 ( 1.769 -10.658 2.187) 11.023 2.342 ( 3.077 1.475 2.042) 3.977 3.016 ( 5.583 -4.324 -0.685) 7.095 3.170 ( 3.713 -0.849 -0.284) 3.819 3.439 ( 0.059 6.167 -0.122) 6.169 3.513 ( 3.532 -0.009 1.068) 3.690 3.639 ( 1.261 -1.886 -0.488) 2.321 3.729 ( 5.620 -2.138 2.429) 6.485 3.853 ( 2.352 0.922 -3.360) 4.203 4.599 ( -11.460 1.599 1.933) 11.731 5.025 ( -9.503 3.091 -1.482) 10.102 5.885 ( -4.704 -1.279 -1.346) 5.058 6.058 ( 1.708 1.022 -1.389) 2.427 6.260 ( -4.645 1.658 1.367) 5.118 6.485 ( 0.198 -0.857 0.469) 0.997 6.772 ( 4.352 -1.291 0.913) 4.630 6.919 ( 1.684 0.548 -2.067) 2.722 7.407 ( 1.161 -0.369 0.893) 1.511 7.460 ( 1.808 0.825 -0.681) 2.101 7.582 ( 0.034 -0.721 0.646) 0.969 7.646 ( -0.464 0.025 0.450) 0.647 7.864 ( -0.487 0.129 0.588) 0.774 7.895 ( 2.657 -0.874 -0.594) 2.860 ======================= Grid point 12 (8/114) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 14.788 17.518 3.491) 23.189 0.812 ( 5.868 8.825 -0.917) 10.637 1.198 ( -0.539 -2.719 1.500) 3.152 1.242 ( 0.324 -0.341 0.550) 0.724 1.296 ( -0.611 0.167 0.378) 0.737 1.405 ( 1.240 -2.685 -3.096) 4.282 1.507 ( -0.793 0.414 1.283) 1.564 1.590 ( 2.026 4.213 1.500) 4.910 1.647 ( -0.946 0.170 -2.439) 2.621 1.759 ( 2.763 -1.294 0.468) 3.087 1.870 ( -0.609 -0.484 1.247) 1.470 2.004 ( 0.558 -3.088 4.237) 5.273 2.143 ( 3.331 0.562 -3.419) 4.806 2.261 ( -0.203 1.859 0.815) 2.040 2.641 ( 15.385 -13.496 -1.872) 20.551 3.143 ( 2.680 -4.242 -1.008) 5.118 3.243 ( 4.190 -1.311 0.462) 4.414 3.368 ( -1.042 3.735 0.090) 3.878 3.552 ( 1.511 1.676 0.858) 2.414 3.668 ( 1.745 0.927 -0.206) 1.986 3.825 ( 2.381 0.278 1.442) 2.797 3.847 ( 2.827 2.421 -2.195) 4.321 4.405 ( -10.389 0.892 2.793) 10.794 4.861 ( -6.550 1.506 -2.021) 7.018 5.847 ( -1.826 -1.355 -3.482) 4.159 5.979 ( -10.311 -2.441 1.567) 10.711 6.261 ( 6.560 3.397 -0.408) 7.398 6.498 ( -0.082 -0.708 1.847) 1.980 6.848 ( 2.961 -1.052 0.204) 3.149 6.912 ( -0.644 0.756 -1.276) 1.617 7.428 ( 0.662 -0.103 0.649) 0.933 7.473 ( 2.031 1.429 -0.366) 2.510 7.596 ( 0.109 -0.917 0.399) 1.006 7.640 ( -0.344 0.150 0.439) 0.578 7.859 ( -0.233 0.082 0.585) 0.635 7.940 ( 2.169 -0.333 -0.383) 2.227 ======================= Grid point 13 (9/114) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.845 5.952 1.377) 6.168 0.791 ( 18.781 20.927 -1.272) 28.148 1.171 ( -7.504 -1.462 -0.585) 7.667 1.237 ( -2.675 0.232 -1.547) 3.099 1.310 ( 1.877 -0.395 0.719) 2.049 1.421 ( -0.179 0.209 -2.289) 2.306 1.433 ( -6.708 -0.747 1.961) 7.028 1.567 ( 0.208 2.608 2.017) 3.303 1.688 ( 4.259 -1.944 -3.044) 5.585 1.819 ( 4.113 1.186 0.959) 4.387 1.870 ( -0.839 -0.144 0.791) 1.162 2.040 ( -0.142 -0.705 2.284) 2.394 2.171 ( 1.344 -0.703 0.667) 1.657 2.219 ( 0.327 4.507 -1.515) 4.766 2.916 ( 4.216 -0.068 -1.718) 4.553 3.193 ( 0.284 -0.838 0.083) 0.888 3.282 ( -1.184 2.997 1.027) 3.382 3.311 ( -1.318 1.335 0.300) 1.900 3.527 ( -0.246 0.112 0.950) 0.988 3.653 ( 0.231 4.095 -0.149) 4.104 3.790 ( -1.701 2.172 -0.273) 2.772 3.876 ( 2.887 1.537 0.348) 3.290 4.377 ( 3.136 -5.621 -0.052) 6.437 4.792 ( -2.872 -2.976 -0.614) 4.181 5.824 ( -5.661 -3.073 -0.233) 6.446 5.892 ( -5.334 -4.378 -1.294) 7.021 6.319 ( 7.158 3.670 -0.450) 8.056 6.517 ( 1.014 -0.242 1.697) 1.992 6.873 ( -2.176 1.195 -0.762) 2.597 6.885 ( 0.592 -0.233 0.258) 0.687 7.432 ( -0.018 0.367 0.411) 0.551 7.476 ( 1.301 2.041 -0.058) 2.421 7.611 ( 0.316 -0.656 0.134) 0.740 7.637 ( 0.064 0.126 0.200) 0.245 7.860 ( 0.170 -0.018 0.348) 0.388 7.961 ( 1.066 0.967 -0.083) 1.442 ======================= Grid point 14 (10/114) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 1.125 3.519 0.185) 3.699 0.785 ( 15.043 19.318 -1.905) 24.558 1.044 ( -7.824 1.282 -2.057) 8.191 1.158 ( -4.388 0.684 -1.443) 4.669 1.302 ( -3.808 0.247 3.946) 5.489 1.364 ( -1.119 1.447 -2.387) 3.007 1.427 ( -0.066 -1.437 -0.060) 1.439 1.550 ( 0.419 1.458 -1.272) 1.980 1.754 ( 1.943 -0.936 -2.601) 3.379 1.839 ( -2.219 -0.200 3.509) 4.157 1.852 ( 2.431 3.407 -1.595) 4.479 2.043 ( -1.536 0.563 3.528) 3.889 2.141 ( 1.246 6.646 -3.877) 7.794 2.215 ( 1.239 -2.396 2.023) 3.371 2.713 ( -10.245 16.799 1.266) 19.717 3.165 ( -1.906 3.509 0.645) 4.045 3.195 ( -4.053 1.877 1.287) 4.649 3.302 ( 0.447 0.982 -2.065) 2.330 3.518 ( -2.262 3.619 0.586) 4.308 3.619 ( 0.986 -0.852 0.275) 1.332 3.730 ( -2.119 2.036 -0.246) 2.949 3.906 ( 3.167 1.615 0.437) 3.582 4.577 ( 8.634 -7.037 -1.645) 11.260 4.861 ( 2.129 -8.815 0.630) 9.090 5.766 ( -9.772 -6.324 2.986) 12.017 5.922 ( 1.826 -4.094 -4.227) 6.161 6.374 ( 5.647 2.856 0.690) 6.366 6.545 ( 2.486 0.682 0.395) 2.608 6.808 ( -3.446 1.717 -0.015) 3.850 6.877 ( -1.330 0.856 0.308) 1.612 7.424 ( -0.372 0.451 0.383) 0.699 7.456 ( 0.288 2.473 -0.146) 2.494 7.619 ( 0.481 0.503 -0.167) 0.716 7.642 ( 0.271 -0.435 0.101) 0.522 7.866 ( 0.429 -0.110 0.064) 0.447 7.946 ( -0.060 2.327 0.171) 2.334 ======================= Grid point 15 (11/114) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -3.100 9.780 0.294) 10.264 0.678 ( 2.752 15.024 -4.332) 15.876 0.926 ( 0.679 6.942 -0.998) 7.046 1.115 ( -2.149 1.020 2.227) 3.258 1.225 ( -5.177 3.117 2.005) 6.367 1.352 ( 2.203 0.973 -3.730) 4.440 1.430 ( -1.288 -0.120 0.695) 1.468 1.491 ( -3.601 3.491 -2.326) 5.528 1.748 ( 0.050 0.654 -3.765) 3.821 1.797 ( -2.845 1.576 2.768) 4.270 1.857 ( 2.050 0.714 -0.192) 2.180 1.956 ( -4.191 3.716 2.289) 6.051 2.118 ( 4.946 4.377 0.319) 6.612 2.275 ( -0.352 -1.055 -0.098) 1.116 2.368 ( -5.834 9.454 1.015) 11.156 3.061 ( -4.500 4.069 0.671) 6.104 3.125 ( -1.563 2.871 1.376) 3.546 3.245 ( 0.392 7.233 -4.339) 8.444 3.425 ( -4.209 1.226 1.037) 4.505 3.619 ( -0.263 3.640 -0.149) 3.653 3.707 ( -0.445 -2.318 0.656) 2.449 3.920 ( 2.132 2.490 0.311) 3.292 4.746 ( 3.747 -4.882 -0.083) 6.154 5.080 ( 6.426 -11.603 -0.227) 13.265 5.725 ( -7.294 -5.960 1.623) 9.558 6.015 ( 2.742 -5.725 -2.615) 6.865 6.415 ( 3.523 2.046 1.772) 4.443 6.573 ( 3.086 1.465 -1.286) 3.651 6.734 ( -2.886 1.688 0.808) 3.440 6.825 ( -2.901 2.231 0.381) 3.679 7.414 ( -0.206 0.626 0.548) 0.857 7.424 ( -0.271 1.753 -0.572) 1.864 7.611 ( 0.299 1.291 -0.253) 1.349 7.653 ( 0.194 -0.433 0.080) 0.481 7.874 ( 0.393 -0.100 -0.076) 0.413 7.903 ( -0.633 3.036 0.277) 3.114 ======================= Grid point 16 (12/114) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -0.000 13.803 -0.000) 13.803 0.486 ( -0.000 15.397 -0.000) 15.397 0.802 ( -0.000 27.501 -0.000) 27.501 0.913 ( -0.000 3.361 -0.000) 3.361 1.200 ( 0.000 -3.341 0.000) 3.341 1.348 ( -0.000 1.282 -0.000) 1.282 1.401 ( -0.000 1.385 -0.000) 1.385 1.455 ( 0.000 -1.797 0.000) 1.797 1.739 ( -0.000 2.853 -0.000) 2.853 1.746 ( -0.000 0.556 -0.000) 0.556 1.875 ( -0.000 0.098 -0.000) 0.098 1.909 ( 0.000 -0.350 0.000) 0.350 2.128 ( -0.000 6.130 -0.000) 6.130 2.135 ( -0.000 3.482 -0.000) 3.482 2.388 ( 0.000 -4.857 0.000) 4.857 2.968 ( -0.000 3.195 -0.000) 3.195 3.082 ( -0.000 2.378 -0.000) 2.378 3.104 ( -0.000 10.242 -0.000) 10.242 3.385 ( -0.000 0.213 -0.000) 0.213 3.560 ( -0.000 3.618 -0.000) 3.618 3.741 ( 0.000 -2.243 0.000) 2.243 3.908 ( -0.000 2.092 -0.000) 2.092 4.833 ( 0.000 -3.797 0.000) 3.797 5.284 ( 0.000 -9.119 0.000) 9.119 5.731 ( 0.000 -4.069 0.000) 4.069 6.116 ( 0.000 -5.731 0.000) 5.731 6.432 ( -0.000 1.156 -0.000) 1.156 6.575 ( -0.000 1.034 -0.000) 1.034 6.706 ( -0.000 0.220 -0.000) 0.220 6.743 ( -0.000 4.613 -0.000) 4.613 7.392 ( -0.000 1.683 -0.000) 1.683 7.418 ( 0.000 -0.546 0.000) 0.546 7.595 ( -0.000 1.273 -0.000) 1.273 7.657 ( -0.000 0.055 -0.000) 0.055 7.857 ( -0.000 2.722 -0.000) 2.722 7.880 ( 0.000 -0.149 0.000) 0.149 ======================= Grid point 19 (13/114) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 7.702 -0.000 5.579) 9.511 1.093 ( 14.303 -0.000 0.903) 14.331 1.164 ( -1.849 0.000 2.682) 3.257 1.273 ( 0.087 -0.000 -0.062) 0.107 1.291 ( -0.850 0.000 1.798) 1.989 1.339 ( 2.744 -0.000 -5.301) 5.970 1.540 ( -4.515 0.000 0.929) 4.610 1.644 ( 2.912 -0.000 0.324) 2.930 1.693 ( 3.723 -0.000 -1.764) 4.120 1.733 ( -1.220 0.000 3.086) 3.318 1.804 ( 1.391 -0.000 -0.970) 1.695 2.051 ( 6.467 -0.000 4.409) 7.827 2.142 ( 4.679 -0.000 -3.576) 5.889 2.155 ( 3.124 -0.000 -3.934) 5.024 2.473 ( 13.056 -0.000 3.226) 13.448 3.060 ( 4.318 -0.000 -1.320) 4.515 3.229 ( 4.662 -0.000 0.452) 4.684 3.442 ( -3.364 0.000 -0.745) 3.445 3.580 ( 3.786 -0.000 0.649) 3.841 3.654 ( 3.788 -0.000 -0.548) 3.828 3.835 ( 7.118 -0.000 2.591) 7.575 3.887 ( 2.154 -0.000 -3.066) 3.747 4.420 ( -14.339 0.000 3.133) 14.677 4.887 ( -9.870 0.000 -2.063) 10.083 5.819 ( -1.724 0.000 -3.700) 4.082 5.949 ( -12.625 0.000 0.491) 12.635 6.316 ( 7.044 -0.000 -0.922) 7.104 6.483 ( -0.627 0.000 3.488) 3.544 6.832 ( 4.085 -0.000 -0.197) 4.090 6.923 ( -0.736 0.000 -1.572) 1.736 7.428 ( 1.354 -0.000 0.869) 1.609 7.498 ( 2.506 -0.000 -0.648) 2.588 7.579 ( 0.069 -0.000 0.562) 0.566 7.641 ( -0.496 0.000 0.785) 0.929 7.861 ( -0.369 0.000 0.851) 0.928 7.934 ( 3.192 -0.000 -0.529) 3.236 ======================= Grid point 20 (14/114) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.360 6.718 2.517) 7.183 1.122 ( -4.346 -1.767 0.735) 4.748 1.232 ( 6.882 6.781 2.963) 10.106 1.258 ( 3.947 3.812 -2.157) 5.895 1.305 ( 2.130 -0.234 1.907) 2.868 1.381 ( 1.512 -2.929 -2.901) 4.391 1.422 ( -9.118 -0.140 1.130) 9.189 1.652 ( -1.710 1.475 -0.313) 2.280 1.669 ( 2.493 3.546 -0.209) 4.339 1.793 ( -1.534 -4.014 3.585) 5.596 1.849 ( 4.762 -0.866 -0.231) 4.846 2.073 ( 5.275 5.352 1.837) 7.736 2.181 ( 1.839 0.172 -2.023) 2.740 2.281 ( 5.149 -1.939 -4.177) 6.908 2.768 ( 17.470 -5.434 0.760) 18.311 3.130 ( 2.418 -2.625 -0.589) 3.618 3.307 ( 4.980 0.018 0.304) 4.989 3.374 ( -2.934 1.867 -0.347) 3.495 3.616 ( 1.875 3.294 0.685) 3.852 3.711 ( 3.282 0.296 -0.331) 3.312 3.879 ( 0.547 3.461 0.001) 3.504 3.928 ( 3.878 1.910 0.257) 4.330 4.236 ( -10.569 -4.246 3.269) 11.850 4.745 ( -7.613 -0.725 -2.430) 8.024 5.754 ( -13.277 -1.657 1.123) 13.427 5.805 ( -0.709 -1.787 -4.494) 4.888 6.407 ( 6.808 2.471 -0.473) 7.258 6.497 ( 0.371 -1.124 3.423) 3.622 6.883 ( 2.009 0.067 -0.525) 2.077 6.892 ( -1.861 0.237 -1.031) 2.141 7.446 ( 1.040 0.469 0.523) 1.255 7.525 ( 2.265 1.316 -0.212) 2.628 7.588 ( 0.202 -0.742 0.359) 0.848 7.638 ( -0.292 -0.078 0.714) 0.776 7.860 ( -0.041 0.018 0.822) 0.823 7.977 ( 2.640 0.294 -0.311) 2.675 ======================= Grid point 21 (15/114) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.060 6.849 0.441) 6.864 1.041 ( -7.300 0.806 -0.224) 7.348 1.175 ( -6.223 1.008 -2.035) 6.624 1.253 ( 2.784 7.136 0.194) 7.663 1.313 ( 2.939 2.796 1.643) 4.376 1.388 ( 3.604 1.035 3.235) 4.953 1.426 ( 1.929 -0.173 -2.247) 2.966 1.578 ( -2.600 1.650 0.724) 3.163 1.705 ( 1.883 -1.612 -3.272) 4.105 1.799 ( -3.955 -2.739 4.260) 6.426 1.923 ( 4.259 1.443 -0.658) 4.544 2.097 ( 4.457 3.807 2.157) 6.246 2.194 ( 1.265 0.492 -0.555) 1.466 2.307 ( 4.291 5.405 -4.017) 7.985 3.010 ( 6.791 2.225 -1.710) 7.348 3.196 ( 2.522 -2.243 1.084) 3.544 3.288 ( -3.435 4.533 0.043) 5.688 3.334 ( -1.920 4.500 1.616) 5.152 3.542 ( -0.599 2.147 1.452) 2.660 3.716 ( 0.277 4.719 0.076) 4.728 3.814 ( -0.756 3.984 -0.101) 4.057 3.933 ( 1.851 0.493 0.263) 1.933 4.324 ( 4.451 -11.619 0.073) 12.443 4.681 ( -4.132 -4.243 -1.381) 6.081 5.608 ( -11.940 -4.852 2.219) 13.078 5.822 ( 0.495 -2.948 -4.657) 5.534 6.450 ( 3.510 2.593 2.385) 4.974 6.548 ( 3.758 -0.478 -0.162) 3.792 6.836 ( -3.750 0.648 -0.046) 3.806 6.904 ( 0.917 0.802 -0.621) 1.367 7.448 ( 0.432 1.152 0.286) 1.263 7.526 ( 1.192 2.458 0.126) 2.734 7.605 ( 0.402 -1.032 0.206) 1.126 7.640 ( 0.147 -0.091 0.293) 0.340 7.864 ( 0.236 -0.045 0.526) 0.578 7.998 ( 1.507 1.415 -0.101) 2.069 ======================= Grid point 22 (16/114) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 1.707 4.525 -0.224) 4.841 0.895 ( -6.567 3.900 -0.850) 7.685 1.051 ( -5.614 1.410 -1.768) 6.053 1.198 ( -0.987 2.718 0.730) 2.982 1.350 ( 7.135 5.429 2.244) 9.242 1.418 ( 0.170 1.048 2.288) 2.523 1.426 ( 4.231 4.668 -2.524) 6.787 1.552 ( -0.329 0.117 -1.173) 1.224 1.724 ( -1.761 -2.487 -2.338) 3.841 1.784 ( -3.222 -1.428 2.433) 4.282 1.930 ( 1.929 3.509 -0.929) 4.111 2.083 ( 0.198 5.837 1.844) 6.124 2.212 ( 0.471 -1.216 1.778) 2.205 2.284 ( 6.463 7.088 -4.465) 10.581 2.811 ( -8.513 19.850 1.456) 21.648 3.146 ( -3.900 2.922 0.968) 4.969 3.212 ( -0.536 3.142 0.617) 3.247 3.333 ( 3.097 -1.103 -0.953) 3.423 3.563 ( -0.084 5.112 1.551) 5.342 3.622 ( -0.725 1.077 -0.475) 1.383 3.755 ( -0.372 4.283 -0.530) 4.332 3.966 ( 2.112 0.534 0.313) 2.200 4.572 ( 5.688 -9.754 -1.088) 11.344 4.740 ( 0.028 -11.297 -0.109) 11.298 5.544 ( -7.601 -6.936 1.927) 10.469 5.870 ( 0.735 -4.607 -2.986) 5.539 6.469 ( 1.831 1.793 2.499) 3.580 6.610 ( 5.114 0.919 -2.115) 5.610 6.761 ( -4.874 0.814 1.152) 5.074 6.888 ( -0.137 2.033 -0.373) 2.071 7.434 ( 0.021 1.280 0.164) 1.291 7.499 ( 0.261 3.115 0.070) 3.126 7.627 ( 0.515 -0.870 0.139) 1.020 7.642 ( 0.078 0.260 -0.023) 0.273 7.870 ( 0.260 -0.130 0.175) 0.339 7.984 ( 0.408 2.678 0.025) 2.709 ======================= Grid point 23 (17/114) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.000 8.338 -0.000) 8.338 0.776 ( -0.000 6.410 -0.000) 6.410 0.986 ( -0.000 1.337 -0.000) 1.337 1.167 ( -0.000 0.968 -0.000) 0.968 1.356 ( -0.000 10.634 -0.000) 10.634 1.383 ( -0.000 1.828 -0.000) 1.828 1.427 ( -0.000 1.671 -0.000) 1.671 1.486 ( -0.000 4.716 -0.000) 4.716 1.731 ( 0.000 -2.026 0.000) 2.026 1.772 ( 0.000 -0.913 0.000) 0.913 1.902 ( -0.000 2.554 -0.000) 2.554 1.986 ( -0.000 6.568 -0.000) 6.568 2.247 ( 0.000 -2.189 0.000) 2.189 2.258 ( -0.000 5.805 -0.000) 5.805 2.466 ( -0.000 16.708 -0.000) 16.708 3.070 ( -0.000 3.849 -0.000) 3.849 3.162 ( -0.000 3.404 -0.000) 3.404 3.380 ( 0.000 -0.855 0.000) 0.855 3.406 ( -0.000 11.586 -0.000) 11.586 3.663 ( 0.000 -3.274 0.000) 3.274 3.683 ( -0.000 5.187 -0.000) 5.187 3.967 ( -0.000 1.838 -0.000) 1.838 4.701 ( 0.000 -5.792 0.000) 5.792 4.950 ( 0.000 -15.195 0.000) 15.195 5.580 ( 0.000 -6.920 0.000) 6.920 5.945 ( 0.000 -6.168 0.000) 6.168 6.468 ( -0.000 1.434 -0.000) 1.434 6.638 ( -0.000 3.013 -0.000) 3.013 6.703 ( 0.000 -0.498 0.000) 0.498 6.849 ( -0.000 3.230 -0.000) 3.230 7.420 ( -0.000 0.794 -0.000) 0.794 7.458 ( -0.000 3.094 -0.000) 3.094 7.630 ( -0.000 1.110 -0.000) 1.110 7.645 ( 0.000 -0.875 0.000) 0.875 7.875 ( 0.000 -0.184 0.000) 0.184 7.944 ( -0.000 3.408 -0.000) 3.408 ======================= Grid point 28 (18/114) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -3.981 0.000 0.820) 4.065 1.042 ( -4.451 0.000 0.774) 4.518 1.213 ( -9.756 0.000 -1.162) 9.825 1.289 ( 1.574 -0.000 0.538) 1.663 1.313 ( -2.630 0.000 -0.158) 2.635 1.403 ( 4.433 -0.000 0.088) 4.434 1.455 ( 7.218 -0.000 2.643) 7.687 1.615 ( -4.426 0.000 -0.020) 4.426 1.694 ( -2.947 0.000 -0.134) 2.950 1.753 ( 0.648 -0.000 3.367) 3.429 1.936 ( 5.948 -0.000 0.389) 5.961 2.180 ( 0.761 -0.000 -0.292) 0.815 2.214 ( 3.582 -0.000 2.239) 4.224 2.382 ( 10.866 -0.000 -9.525) 14.450 2.989 ( 14.429 -0.000 1.997) 14.567 3.153 ( 3.130 -0.000 -0.470) 3.165 3.339 ( -2.532 0.000 -0.412) 2.565 3.389 ( 5.210 -0.000 0.174) 5.213 3.686 ( 2.430 -0.000 0.138) 2.434 3.752 ( 0.845 -0.000 0.533) 0.999 3.909 ( 0.131 -0.000 -0.570) 0.585 3.992 ( -13.144 0.000 3.385) 13.573 4.036 ( 5.183 -0.000 1.155) 5.310 4.627 ( -5.402 0.000 -2.605) 5.998 5.539 ( -12.902 0.000 1.514) 12.991 5.781 ( 0.304 -0.000 -4.499) 4.510 6.496 ( -0.043 0.000 4.134) 4.134 6.530 ( 6.692 -0.000 -1.312) 6.820 6.845 ( -3.556 0.000 -0.513) 3.593 6.914 ( 1.595 -0.000 -0.782) 1.777 7.468 ( 0.944 -0.000 0.270) 0.982 7.567 ( 1.847 -0.000 -0.124) 1.852 7.586 ( 0.225 -0.000 0.327) 0.397 7.634 ( -0.275 0.000 0.656) 0.712 7.863 ( 0.144 -0.000 0.749) 0.763 8.017 ( 2.146 -0.000 -0.164) 2.152 ======================= Grid point 29 (19/114) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -2.371 2.559 0.063) 3.489 0.971 ( -3.866 2.037 -0.173) 4.373 1.064 ( -7.236 -0.126 -0.497) 7.254 1.254 ( -0.730 2.710 0.129) 2.809 1.364 ( 1.901 -3.296 -0.372) 3.823 1.458 ( 2.559 1.979 0.655) 3.301 1.520 ( -0.151 0.429 2.117) 2.165 1.565 ( 1.700 0.322 -0.001) 1.730 1.655 ( -3.317 -1.390 -0.420) 3.621 1.767 ( 0.139 0.243 1.370) 1.398 2.000 ( 3.141 1.413 0.088) 3.445 2.186 ( 0.860 0.279 0.187) 0.923 2.240 ( 1.915 3.362 1.002) 3.997 2.463 ( 6.957 4.827 -5.462) 10.076 3.144 ( 5.782 2.638 -0.684) 6.392 3.224 ( 4.104 -2.141 0.627) 4.671 3.301 ( -0.662 1.781 -0.249) 1.916 3.402 ( -2.391 11.568 1.852) 11.957 3.566 ( -2.721 4.290 1.064) 5.190 3.775 ( 0.288 1.670 0.563) 1.786 3.861 ( -0.519 3.909 0.203) 3.949 3.920 ( -0.689 -3.987 -0.111) 4.048 4.205 ( 3.053 -13.110 0.315) 13.465 4.580 ( -2.056 -2.370 -1.498) 3.477 5.399 ( -8.182 -3.161 1.252) 8.860 5.784 ( 0.204 -1.674 -2.695) 3.179 6.504 ( 0.415 0.724 2.453) 2.591 6.619 ( 5.530 -0.006 -1.165) 5.652 6.782 ( -4.263 0.547 0.163) 4.301 6.924 ( 0.567 0.649 -0.489) 0.991 7.471 ( 0.415 1.102 0.109) 1.182 7.573 ( 0.746 2.039 0.085) 2.173 7.597 ( 0.216 -0.906 0.150) 0.943 7.638 ( 0.067 -0.574 0.243) 0.627 7.868 ( 0.174 -0.034 0.394) 0.432 8.035 ( 1.056 1.013 -0.052) 1.464 ======================= Grid point 30 (20/114) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -0.000 2.355 -0.000) 2.355 0.892 ( -0.000 3.759 -0.000) 3.759 1.009 ( -0.000 0.282 -0.000) 0.282 1.213 ( -0.000 2.378 -0.000) 2.378 1.416 ( 0.000 -0.884 0.000) 0.884 1.429 ( -0.000 2.097 -0.000) 2.097 1.522 ( -0.000 0.702 -0.000) 0.702 1.583 ( -0.000 2.244 -0.000) 2.244 1.653 ( 0.000 -3.466 0.000) 3.466 1.760 ( -0.000 0.616 -0.000) 0.616 1.991 ( -0.000 3.175 -0.000) 3.175 2.184 ( -0.000 6.765 -0.000) 6.765 2.201 ( 0.000 -0.947 0.000) 0.947 2.435 ( -0.000 6.721 -0.000) 6.721 3.043 ( -0.000 24.038 -0.000) 24.038 3.156 ( -0.000 2.653 -0.000) 2.653 3.246 ( -0.000 2.326 -0.000) 2.326 3.332 ( 0.000 -2.489 0.000) 2.489 3.582 ( 0.000 -2.573 0.000) 2.573 3.689 ( -0.000 8.955 -0.000) 8.955 3.811 ( -0.000 4.002 -0.000) 4.002 3.971 ( 0.000 -2.410 0.000) 2.410 4.443 ( 0.000 -16.364 0.000) 16.364 4.614 ( 0.000 -5.671 0.000) 5.671 5.398 ( 0.000 -5.831 0.000) 5.831 5.815 ( 0.000 -3.363 0.000) 3.363 6.501 ( -0.000 0.940 -0.000) 0.940 6.685 ( 0.000 -0.678 0.000) 0.678 6.710 ( -0.000 2.079 -0.000) 2.079 6.912 ( -0.000 1.527 -0.000) 1.527 7.455 ( -0.000 1.601 -0.000) 1.601 7.543 ( -0.000 2.975 -0.000) 2.975 7.615 ( 0.000 -1.274 0.000) 1.274 7.645 ( 0.000 -0.111 0.000) 0.111 7.871 ( 0.000 -0.091 0.000) 0.091 8.021 ( -0.000 2.125 -0.000) 2.125 ======================= Grid point 38 (21/114) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 -0.000 0.000) 0.000 0.965 ( 0.000 -0.000 0.000) 0.000 0.995 ( 0.000 -0.000 0.000) 0.000 1.278 ( 0.000 -0.000 0.000) 0.000 1.357 ( 0.000 -0.000 0.000) 0.000 1.483 ( -0.000 0.000 -0.000) 0.000 1.517 ( 0.000 -0.000 0.000) 0.000 1.585 ( 0.000 -0.000 0.000) 0.000 1.618 ( 0.000 -0.000 0.000) 0.000 1.775 ( 0.000 -0.000 0.000) 0.000 2.037 ( 0.000 -0.000 0.000) 0.000 2.190 ( 0.000 -0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.543 ( 0.000 -0.000 0.000) 0.000 3.219 ( 0.000 -0.000 0.000) 0.000 3.233 ( 0.000 -0.000 0.000) 0.000 3.308 ( 0.000 -0.000 0.000) 0.000 3.543 ( 0.000 -0.000 0.000) 0.000 3.582 ( -0.000 0.000 -0.000) 0.000 3.715 ( 0.000 -0.000 0.000) 0.000 3.867 ( 0.000 -0.000 0.000) 0.000 3.906 ( 0.000 -0.000 0.000) 0.000 4.131 ( 0.000 -0.000 0.000) 0.000 4.547 ( 0.000 -0.000 0.000) 0.000 5.314 ( 0.000 -0.000 0.000) 0.000 5.770 ( 0.000 -0.000 0.000) 0.000 6.515 ( 0.000 -0.000 0.000) 0.000 6.675 ( 0.000 -0.000 0.000) 0.000 6.739 ( 0.000 -0.000 0.000) 0.000 6.932 ( 0.000 -0.000 0.000) 0.000 7.483 ( 0.000 -0.000 0.000) 0.000 7.592 ( 0.000 -0.000 0.000) 0.000 7.596 ( 0.000 -0.000 0.000) 0.000 7.632 ( -0.000 0.000 -0.000) 0.000 7.870 ( 0.000 -0.000 0.000) 0.000 8.050 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/114) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -1.078 0.000 15.853) 15.889 0.368 ( -6.717 0.000 16.863) 18.151 0.656 ( -5.919 0.000 29.135) 29.730 0.891 ( 2.484 -0.000 2.303) 3.387 1.315 ( -0.622 0.000 1.026) 1.200 1.344 ( 1.764 -0.000 -3.130) 3.593 1.426 ( -3.045 0.000 -0.771) 3.141 1.605 ( -1.626 0.000 2.288) 2.806 1.644 ( 0.678 -0.000 -3.973) 4.030 1.712 ( 3.456 -0.000 -1.752) 3.874 1.873 ( 0.851 -0.000 1.319) 1.569 1.990 ( -2.604 0.000 -1.880) 3.211 2.085 ( -3.355 0.000 -1.365) 3.622 2.159 ( -1.662 0.000 3.793) 4.141 2.455 ( 2.969 -0.000 -2.295) 3.752 2.776 ( 0.709 -0.000 -2.342) 2.447 2.998 ( 17.480 -0.000 -0.104) 17.480 3.056 ( -0.990 0.000 0.552) 1.133 3.479 ( -2.338 0.000 -0.692) 2.438 3.524 ( 2.105 -0.000 1.156) 2.402 3.570 ( 1.905 -0.000 -4.154) 4.570 3.724 ( -3.424 0.000 -3.238) 4.713 4.899 ( -0.697 0.000 3.337) 3.409 5.367 ( -0.115 0.000 -3.795) 3.797 5.882 ( -0.170 0.000 1.524) 1.533 6.140 ( 8.251 -0.000 -3.864) 9.111 6.352 ( -10.281 0.000 3.771) 10.951 6.614 ( 1.312 -0.000 -1.222) 1.793 6.645 ( 3.323 -0.000 0.701) 3.396 6.698 ( -4.910 0.000 -0.215) 4.914 7.386 ( 0.019 -0.000 1.390) 1.390 7.475 ( -1.243 0.000 1.308) 1.805 7.561 ( 0.698 -0.000 -0.911) 1.148 7.638 ( 0.373 -0.000 -1.224) 1.279 7.821 ( -0.525 0.000 0.213) 0.567 7.875 ( 0.393 -0.000 -0.608) 0.724 ======================= Grid point 68 (23/114) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 2.238 -3.011 12.838) 13.375 0.596 ( 14.513 -7.628 8.227) 18.344 0.808 ( 4.547 -6.995 17.592) 19.470 1.004 ( 8.338 -1.474 2.098) 8.723 1.293 ( -0.805 1.684 2.043) 2.767 1.367 ( 0.622 0.762 -0.588) 1.146 1.398 ( 2.242 -1.828 0.887) 3.026 1.564 ( -0.265 1.990 1.674) 2.614 1.667 ( -2.002 -4.986 -1.280) 5.523 1.757 ( 3.325 0.263 -1.685) 3.736 1.854 ( -1.793 0.549 2.174) 2.871 1.950 ( -1.451 2.707 0.989) 3.227 1.996 ( -3.851 -2.508 -0.663) 4.643 2.182 ( 0.942 -3.529 2.268) 4.300 2.429 ( -1.049 4.545 -0.395) 4.681 2.845 ( 3.301 -5.732 -3.301) 7.392 3.070 ( 2.237 -0.825 0.306) 2.404 3.235 ( 12.987 3.946 -5.271) 14.561 3.447 ( 1.264 1.029 1.563) 2.258 3.565 ( 3.164 -0.872 1.401) 3.568 3.670 ( -2.363 -1.229 -3.980) 4.789 3.688 ( 2.723 -7.290 -7.857) 11.058 4.862 ( -4.276 1.619 2.968) 5.451 5.265 ( -7.064 4.242 -3.601) 8.992 5.877 ( 3.658 4.290 1.410) 5.811 6.168 ( -5.893 1.657 2.485) 6.607 6.291 ( 2.413 -1.896 -4.149) 5.161 6.550 ( -6.881 -1.598 1.117) 7.152 6.696 ( 3.686 0.250 0.544) 3.734 6.755 ( 5.099 -2.235 -0.500) 5.590 7.397 ( 0.395 -0.509 1.471) 1.606 7.455 ( -0.727 0.731 1.613) 1.914 7.574 ( 0.541 -0.785 -0.858) 1.282 7.642 ( 0.424 -0.060 -1.082) 1.163 7.831 ( 0.544 -1.371 -0.151) 1.483 7.877 ( 0.129 0.039 -0.299) 0.328 ======================= Grid point 69 (24/114) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.934 -1.599 11.151) 11.304 0.841 ( 2.141 -2.235 13.294) 13.650 1.013 ( 11.432 -1.741 -2.330) 11.796 1.140 ( 8.160 -0.803 0.323) 8.206 1.280 ( 0.678 1.186 2.528) 2.873 1.362 ( -0.494 -0.001 0.591) 0.770 1.458 ( 0.197 -0.535 1.196) 1.324 1.582 ( 1.951 -0.156 -0.467) 2.012 1.710 ( -1.825 -4.685 0.135) 5.029 1.794 ( 0.590 -1.134 -1.137) 1.710 1.854 ( -0.090 0.172 -1.587) 1.599 1.921 ( 3.775 1.279 -0.130) 3.988 2.042 ( 0.748 -8.487 5.051) 9.905 2.289 ( 2.922 -1.591 -0.016) 3.327 2.349 ( 0.361 -1.296 1.239) 1.829 2.980 ( 4.375 -6.673 -3.201) 8.597 3.138 ( 3.792 -1.788 0.403) 4.212 3.306 ( 4.759 2.053 -2.081) 5.585 3.487 ( 2.972 -0.413 0.914) 3.136 3.624 ( 0.949 -0.322 -0.281) 1.041 3.662 ( 3.028 -1.095 -3.368) 4.659 3.779 ( 1.139 -4.771 -4.542) 6.685 4.751 ( -6.835 3.383 2.657) 8.076 5.049 ( -9.134 6.897 -3.049) 11.844 5.885 ( 5.205 5.501 -0.402) 7.584 6.058 ( -6.631 -0.235 2.956) 7.264 6.321 ( 0.970 1.413 -2.298) 2.867 6.488 ( -5.195 -3.324 -0.204) 6.171 6.766 ( 4.410 -0.927 0.542) 4.539 6.841 ( 3.095 -1.233 -0.424) 3.358 7.418 ( 0.770 -0.562 1.265) 1.584 7.446 ( -0.130 0.314 1.338) 1.380 7.590 ( 0.243 -0.985 -0.890) 1.350 7.642 ( 0.242 0.410 -0.912) 1.028 7.865 ( 0.749 -1.299 -0.401) 1.552 7.879 ( 0.493 -0.623 -0.073) 0.797 ======================= Grid point 70 (25/114) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -2.716 -0.208 12.578) 12.869 0.829 ( -2.695 4.625 6.875) 8.713 1.189 ( 8.657 -1.402 -1.630) 8.920 1.266 ( 3.499 -2.676 -0.467) 4.429 1.281 ( 0.280 1.391 1.113) 1.803 1.355 ( -0.522 0.081 1.599) 1.684 1.479 ( 2.326 -0.607 0.435) 2.443 1.576 ( 0.024 2.230 0.522) 2.290 1.710 ( -4.446 -2.841 0.831) 5.341 1.789 ( -2.192 -1.733 -0.915) 2.940 1.869 ( 2.662 0.768 0.657) 2.847 1.948 ( 1.991 -0.154 -5.066) 5.445 2.186 ( 3.054 0.991 2.512) 4.077 2.224 ( -1.998 0.278 2.224) 3.003 2.624 ( 10.394 -15.198 -0.751) 18.428 3.117 ( 4.075 -4.728 -1.970) 6.545 3.218 ( 3.256 -1.387 0.186) 3.544 3.324 ( 0.991 1.164 -1.062) 1.861 3.534 ( 1.709 -1.030 0.220) 2.008 3.615 ( 0.326 1.969 -1.219) 2.339 3.738 ( 4.095 -1.799 -1.191) 4.629 3.819 ( -0.143 -1.353 -1.622) 2.117 4.583 ( -9.436 4.835 3.783) 11.258 4.840 ( -4.420 4.546 -4.193) 7.601 5.877 ( 0.507 1.619 -0.427) 1.749 6.015 ( 1.281 1.714 1.246) 2.476 6.273 ( -5.129 -0.360 0.832) 5.208 6.478 ( 0.082 -0.834 -1.684) 1.881 6.845 ( 3.417 -1.360 0.308) 3.690 6.879 ( 0.630 -0.406 -0.017) 0.750 7.438 ( 1.025 0.291 0.897) 1.392 7.449 ( -0.280 -0.556 1.136) 1.296 7.600 ( 0.047 -0.607 -0.974) 1.149 7.633 ( 0.093 0.689 -0.798) 1.059 7.867 ( -0.170 0.343 0.310) 0.492 7.916 ( 1.159 -1.575 -0.701) 2.077 ======================= Grid point 71 (26/114) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -2.888 -1.146 13.821) 14.166 0.756 ( -2.549 1.396 5.401) 6.134 1.234 ( -2.611 2.384 -1.125) 3.710 1.252 ( -0.901 0.970 -0.728) 1.511 1.299 ( -0.135 0.384 -5.442) 5.457 1.381 ( -0.540 -4.135 5.141) 6.620 1.532 ( 2.520 0.978 0.004) 2.703 1.551 ( 0.827 2.316 1.753) 3.020 1.680 ( -3.051 -2.149 0.454) 3.760 1.775 ( -0.836 0.095 -1.231) 1.491 1.899 ( 1.432 0.539 2.934) 3.309 1.964 ( 1.672 -0.312 -4.779) 5.072 2.128 ( 1.228 5.185 -2.903) 6.068 2.267 ( -0.998 -2.400 4.136) 4.886 2.872 ( 0.886 -3.726 -1.437) 4.090 3.195 ( 0.736 -1.285 -1.071) 1.827 3.254 ( 0.851 1.485 0.065) 1.713 3.300 ( -0.551 1.404 -1.217) 1.938 3.557 ( -0.649 1.491 1.652) 2.318 3.597 ( 0.990 -1.236 -1.484) 2.170 3.801 ( -0.133 -1.467 -0.097) 1.477 3.812 ( 1.125 0.686 -1.314) 1.860 4.420 ( -2.929 2.853 2.661) 4.879 4.799 ( 1.907 -2.219 -3.312) 4.419 5.872 ( -2.079 -2.983 0.472) 3.667 6.039 ( 4.502 2.443 0.008) 5.122 6.203 ( -5.038 -1.010 1.030) 5.240 6.491 ( 2.452 1.139 -1.448) 3.067 6.869 ( -1.374 0.718 -0.321) 1.583 6.903 ( 1.203 -1.345 0.842) 1.991 7.444 ( 0.637 1.082 0.757) 1.467 7.456 ( -0.742 -0.853 1.092) 1.572 7.599 ( 0.054 0.387 -1.174) 1.238 7.626 ( 0.262 0.213 -0.801) 0.869 7.861 ( 0.001 0.472 0.273) 0.545 7.939 ( 0.270 -0.332 -0.599) 0.736 ======================= Grid point 72 (27/114) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -3.309 -1.234 12.824) 13.301 0.746 ( -2.777 -0.700 5.547) 6.242 1.146 ( -6.223 0.323 -1.411) 6.389 1.181 ( -3.958 0.346 -0.302) 3.985 1.249 ( -1.724 1.626 -4.465) 5.055 1.439 ( -1.765 -3.508 3.495) 5.257 1.503 ( -0.352 3.895 1.032) 4.045 1.529 ( -2.859 -0.194 1.510) 3.239 1.698 ( 0.444 -1.375 -2.923) 3.261 1.750 ( 1.417 2.401 -1.237) 3.050 1.912 ( -0.056 1.133 3.167) 3.364 1.965 ( 2.141 3.237 -1.961) 4.349 2.102 ( 1.122 -0.515 -2.711) 2.979 2.279 ( -0.812 -0.474 2.619) 2.783 2.692 ( -11.979 13.920 2.588) 18.546 3.147 ( -2.795 4.812 -2.357) 6.043 3.230 ( -1.503 1.243 0.101) 1.953 3.260 ( -3.307 -0.088 -2.509) 4.152 3.528 ( -1.314 1.277 0.728) 1.972 3.619 ( -0.297 -1.057 -0.648) 1.275 3.763 ( -3.152 1.480 -1.305) 3.719 3.837 ( 1.135 -0.650 -0.380) 1.362 4.494 ( 9.568 -3.868 0.319) 10.325 4.904 ( 4.960 -5.887 -1.478) 7.838 5.898 ( -0.632 -3.869 -0.141) 3.923 6.048 ( -5.849 -3.188 3.003) 7.307 6.194 ( 6.236 1.946 -1.988) 6.829 6.512 ( 3.438 1.951 -0.668) 4.009 6.813 ( -3.549 1.940 -0.228) 4.051 6.923 ( -0.992 -1.022 0.754) 1.612 7.432 ( -0.180 1.658 0.717) 1.815 7.457 ( -1.144 -0.923 1.498) 2.098 7.586 ( 0.200 1.110 -1.380) 1.782 7.630 ( 0.606 -0.160 -0.968) 1.153 7.858 ( 0.359 0.372 -0.064) 0.521 7.929 ( -0.779 0.989 -0.266) 1.287 ======================= Grid point 73 (28/114) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -7.975 -0.211 11.662) 14.130 0.655 ( -7.040 6.386 8.209) 12.559 1.011 ( -10.701 -0.739 1.005) 10.773 1.186 ( -3.947 0.616 -4.438) 5.971 1.203 ( 2.180 -4.189 -0.310) 4.733 1.381 ( -6.570 3.695 4.988) 9.039 1.465 ( -1.123 0.546 3.016) 3.264 1.523 ( -0.482 -1.181 0.948) 1.589 1.671 ( -1.204 0.022 -4.315) 4.480 1.759 ( 1.735 3.522 -1.401) 4.168 1.861 ( -1.894 3.393 0.291) 3.897 1.953 ( 1.253 1.985 3.005) 3.814 2.138 ( 0.510 -1.567 0.293) 1.674 2.284 ( -1.575 1.626 -0.481) 2.314 2.323 ( -5.931 11.383 3.346) 13.264 3.003 ( -2.450 8.137 -3.122) 9.053 3.169 ( -4.049 1.370 0.264) 4.282 3.176 ( -7.907 -1.322 -4.285) 9.090 3.487 ( -2.137 0.534 0.928) 2.391 3.596 ( -2.572 1.581 -0.330) 3.037 3.701 ( 0.796 3.042 -3.857) 4.977 3.840 ( -1.134 0.221 -1.091) 1.589 4.716 ( 9.706 -4.027 1.073) 10.563 5.081 ( 7.396 -6.976 -1.651) 10.300 5.944 ( -0.158 -2.389 -1.597) 2.878 5.992 ( -6.376 -3.642 3.800) 8.267 6.306 ( 9.009 -1.122 -1.789) 9.253 6.536 ( 3.074 1.996 0.383) 3.685 6.715 ( -4.280 3.104 -0.704) 5.334 6.901 ( -3.700 -0.622 0.409) 3.774 7.405 ( -0.509 1.551 0.895) 1.862 7.458 ( -1.232 -1.159 2.035) 2.646 7.570 ( 0.462 1.227 -1.423) 1.935 7.638 ( 0.629 -0.002 -1.181) 1.338 7.861 ( 0.568 0.187 -0.416) 0.728 7.892 ( -1.418 1.738 0.094) 2.245 ======================= Grid point 74 (29/114) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -10.864 -1.008 14.934) 18.495 0.464 ( -9.120 6.502 12.357) 16.678 0.861 ( -11.227 4.618 11.245) 16.548 0.969 ( -12.850 7.457 3.723) 15.316 1.291 ( 1.055 -3.220 0.929) 3.513 1.317 ( 0.819 -1.318 -1.139) 1.925 1.459 ( -2.289 -0.897 1.820) 3.059 1.544 ( 1.195 -2.281 4.120) 4.858 1.655 ( 2.066 1.624 -2.658) 3.738 1.699 ( 1.453 3.321 -1.632) 3.975 1.843 ( 1.151 -0.133 -0.715) 1.361 1.978 ( 1.716 -1.882 3.922) 4.676 2.078 ( -1.895 4.907 -0.968) 5.349 2.177 ( -1.977 0.240 4.932) 5.319 2.370 ( 5.265 -2.181 -2.779) 6.340 2.861 ( -0.291 8.092 -3.690) 8.898 3.015 ( -11.839 -0.392 -5.091) 12.893 3.097 ( -3.075 1.443 1.041) 3.553 3.469 ( -1.881 -2.195 1.427) 3.224 3.530 ( -1.721 1.779 -0.325) 2.497 3.652 ( 2.660 7.183 -6.727) 10.194 3.791 ( -3.492 0.692 -1.901) 4.036 4.861 ( 4.014 -1.184 2.470) 4.859 5.279 ( 7.715 -4.841 -2.750) 9.514 5.897 ( -7.112 -3.123 3.686) 8.597 6.042 ( 6.428 0.256 -3.018) 7.106 6.441 ( 0.433 -3.399 2.109) 4.023 6.543 ( 2.048 0.930 -1.378) 2.637 6.633 ( 1.515 3.357 -1.353) 3.924 6.824 ( -7.307 0.039 -0.690) 7.339 7.387 ( -0.237 0.712 1.200) 1.415 7.467 ( -0.743 -1.571 2.328) 2.905 7.560 ( 0.676 0.857 -1.242) 1.653 7.640 ( 0.369 0.317 -1.314) 1.401 7.845 ( -1.358 1.360 0.298) 1.945 7.870 ( 0.585 0.104 -0.643) 0.875 ======================= Grid point 76 (30/114) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 15.035 -0.000 4.738) 15.764 0.774 ( 10.201 -0.000 11.854) 15.639 0.969 ( 14.059 -0.000 4.900) 14.888 1.135 ( 7.756 -0.000 3.706) 8.596 1.294 ( -0.764 0.000 1.526) 1.707 1.362 ( -0.966 0.000 2.304) 2.498 1.464 ( 6.703 -0.000 0.419) 6.716 1.579 ( -1.727 0.000 -1.736) 2.449 1.597 ( 1.090 -0.000 1.072) 1.529 1.777 ( 0.195 -0.000 -1.003) 1.021 1.806 ( -4.356 0.000 4.177) 6.035 1.940 ( 0.772 -0.000 -3.977) 4.051 2.007 ( 3.242 -0.000 2.872) 4.331 2.170 ( 0.858 -0.000 2.536) 2.677 2.430 ( -2.825 0.000 1.596) 3.244 2.864 ( 5.620 -0.000 -3.714) 6.737 3.110 ( 3.774 -0.000 0.768) 3.851 3.401 ( 5.604 -0.000 -6.997) 8.965 3.490 ( 2.314 -0.000 -0.075) 2.315 3.580 ( -0.116 0.000 -1.114) 1.120 3.663 ( 6.144 -0.000 2.104) 6.494 3.677 ( 3.610 -0.000 -8.968) 9.667 4.796 ( -7.211 0.000 3.611) 8.065 5.148 ( -9.887 0.000 -4.376) 10.813 5.983 ( 5.744 -0.000 0.572) 5.772 6.023 ( -10.805 0.000 3.456) 11.344 6.378 ( 7.112 -0.000 -4.082) 8.200 6.408 ( -9.438 0.000 0.167) 9.439 6.754 ( 2.886 -0.000 3.001) 4.164 6.823 ( 5.291 -0.000 -2.262) 5.754 7.410 ( 1.019 -0.000 1.571) 1.872 7.457 ( -0.063 0.000 1.302) 1.304 7.573 ( 0.368 -0.000 -0.853) 0.929 7.646 ( 0.467 -0.000 -0.618) 0.775 7.838 ( 1.804 -0.000 -0.510) 1.875 7.878 ( -0.002 0.000 0.070) 0.070 ======================= Grid point 77 (31/114) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 14.409 10.482 3.400) 18.140 0.940 ( 5.726 0.987 10.414) 11.926 1.141 ( 7.155 0.279 -3.573) 8.003 1.230 ( 3.157 -0.635 3.225) 4.558 1.303 ( 0.923 -0.623 1.601) 1.950 1.355 ( -1.014 0.196 2.038) 2.285 1.495 ( 2.898 3.420 0.596) 4.522 1.603 ( -0.125 -1.229 -4.025) 4.211 1.646 ( 2.068 -1.690 1.175) 2.918 1.751 ( -2.433 -0.332 0.101) 2.458 1.846 ( 2.186 -5.096 -0.983) 5.631 1.957 ( 1.288 -1.037 -3.873) 4.211 2.070 ( 5.922 1.503 8.251) 10.267 2.272 ( 3.399 -9.572 3.003) 10.592 2.382 ( 1.971 4.586 1.621) 5.248 2.974 ( 5.775 -4.453 -3.303) 8.005 3.182 ( 4.250 -0.748 1.140) 4.463 3.395 ( 1.451 3.651 -3.584) 5.318 3.530 ( 3.093 0.086 0.359) 3.115 3.610 ( 1.369 -2.102 -2.267) 3.381 3.716 ( 5.061 -0.106 -6.338) 8.112 3.778 ( 5.635 -1.187 0.571) 5.787 4.666 ( -10.051 1.582 4.191) 11.004 4.956 ( -10.045 2.913 -4.701) 11.467 5.884 ( -8.065 -0.270 1.362) 8.184 6.053 ( 2.508 0.635 0.642) 2.665 6.274 ( -6.189 0.320 0.032) 6.197 6.463 ( 4.455 -0.298 -2.303) 5.023 6.811 ( 2.725 -0.844 2.362) 3.704 6.876 ( 2.430 0.035 -1.677) 2.952 7.432 ( 0.978 -0.159 1.355) 1.678 7.464 ( 1.122 0.675 0.956) 1.621 7.579 ( 0.235 -0.645 -0.926) 1.153 7.648 ( 0.137 0.301 -0.331) 0.468 7.873 ( 1.209 -0.003 -0.203) 1.226 7.882 ( 1.341 -0.685 -0.167) 1.515 ======================= Grid point 78 (32/114) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 9.730 13.646 3.154) 17.054 0.942 ( 3.349 10.604 6.721) 12.994 1.216 ( -0.176 -3.117 -0.457) 3.155 1.256 ( -0.616 -0.364 0.775) 1.055 1.304 ( -0.416 1.989 0.885) 2.216 1.359 ( 0.810 -0.317 0.252) 0.906 1.522 ( 1.499 -0.201 0.504) 1.594 1.590 ( -1.916 -2.347 -1.536) 3.397 1.654 ( 0.520 3.314 2.056) 3.934 1.759 ( 2.329 -1.352 -1.592) 3.128 1.902 ( 1.137 -0.789 0.825) 1.611 1.968 ( 1.817 0.376 -5.335) 5.649 2.167 ( 0.390 -3.434 5.456) 6.458 2.297 ( -0.448 4.129 1.744) 4.505 2.623 ( 14.546 -10.367 0.255) 17.864 3.111 ( 4.081 -4.758 -1.781) 6.517 3.258 ( 3.908 -0.855 0.791) 4.078 3.353 ( -0.288 2.598 -1.454) 2.992 3.562 ( 1.871 1.298 -0.078) 2.279 3.643 ( 1.999 0.649 -1.962) 2.875 3.778 ( 3.917 -0.704 -3.826) 5.520 3.849 ( 3.668 1.868 0.990) 4.233 4.491 ( -10.648 1.959 5.006) 11.928 4.780 ( -6.135 0.810 -5.270) 8.128 5.800 ( -5.092 -1.958 -0.847) 5.520 6.022 ( -8.360 -2.727 2.458) 9.130 6.244 ( 4.689 2.891 -1.333) 5.668 6.513 ( 3.167 0.515 -0.516) 3.250 6.867 ( 1.643 -1.179 1.474) 2.502 6.886 ( 0.076 0.443 -1.019) 1.113 7.446 ( 0.243 0.023 1.002) 1.032 7.478 ( 1.906 1.278 0.776) 2.422 7.589 ( 0.253 -0.762 -0.963) 1.254 7.641 ( -0.070 0.593 -0.398) 0.717 7.873 ( 0.030 0.422 0.683) 0.804 7.926 ( 2.276 -0.576 -0.942) 2.529 ======================= Grid point 79 (33/114) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 2.706 8.469 2.912) 9.356 0.893 ( 9.913 14.539 6.667) 18.817 1.151 ( -8.180 -0.046 -1.186) 8.266 1.221 ( -2.952 1.899 0.940) 3.634 1.307 ( 0.759 1.031 -4.350) 4.535 1.373 ( 0.764 -0.324 3.262) 3.366 1.498 ( -5.262 -1.929 1.945) 5.932 1.592 ( -0.994 1.658 -0.429) 1.980 1.655 ( 2.194 -0.917 -0.019) 2.378 1.806 ( 3.816 1.574 -2.455) 4.803 1.924 ( -0.247 -0.224 3.569) 3.585 1.986 ( 3.861 0.001 -4.866) 6.211 2.178 ( -1.867 2.191 0.847) 3.001 2.263 ( 0.444 1.026 2.861) 3.072 2.876 ( 5.128 -0.886 -1.664) 5.463 3.186 ( 1.325 -0.962 -0.572) 1.734 3.283 ( -1.477 1.937 -1.120) 2.681 3.322 ( 0.636 2.870 0.940) 3.086 3.561 ( 0.223 0.126 1.760) 1.779 3.628 ( 0.473 3.627 -1.968) 4.153 3.786 ( -1.131 2.014 -0.169) 2.316 3.869 ( 3.134 1.816 -0.922) 3.737 4.405 ( -0.361 -2.761 2.641) 3.838 4.743 ( -1.040 -5.337 -3.781) 6.623 5.780 ( -1.997 -3.996 -2.307) 5.028 5.930 ( -11.253 -5.159 3.294) 12.810 6.293 ( 8.137 4.234 -1.816) 9.351 6.546 ( 2.392 0.743 0.726) 2.608 6.858 ( -1.692 1.237 -0.477) 2.150 6.898 ( -0.092 -0.814 0.803) 1.147 7.448 ( -0.229 0.188 1.038) 1.080 7.484 ( 1.249 2.054 0.720) 2.510 7.600 ( 0.464 -0.360 -1.128) 1.271 7.631 ( 0.086 0.453 -0.725) 0.859 7.870 ( 0.147 0.494 0.599) 0.790 7.950 ( 1.273 0.598 -0.842) 1.639 ======================= Grid point 80 (34/114) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 2.207 6.003 3.197) 7.150 0.858 ( 4.475 12.253 4.805) 13.901 1.012 ( -6.929 0.873 -0.271) 6.989 1.165 ( -0.633 2.028 2.113) 2.996 1.245 ( -0.886 3.660 -5.811) 6.925 1.392 ( -2.421 -1.022 4.592) 5.291 1.473 ( -1.150 -1.536 1.874) 2.682 1.546 ( -1.220 2.260 0.821) 2.696 1.667 ( -1.317 -0.186 -4.972) 5.147 1.818 ( 3.144 2.651 -1.757) 4.472 1.924 ( -1.436 0.113 3.406) 3.698 2.044 ( 4.682 2.204 -2.777) 5.873 2.102 ( -1.963 2.031 0.847) 2.948 2.274 ( -0.501 -0.756 2.160) 2.342 2.739 ( -8.023 14.972 1.662) 17.067 3.174 ( -1.723 2.897 0.279) 3.382 3.205 ( -1.415 3.876 -2.321) 4.734 3.260 ( -2.168 4.151 0.125) 4.685 3.533 ( -2.449 3.682 0.237) 4.429 3.616 ( 1.541 -1.479 -0.234) 2.149 3.726 ( -2.665 1.984 0.021) 3.323 3.887 ( 3.040 2.209 -2.055) 4.283 4.559 ( 8.484 -7.244 0.120) 11.156 4.847 ( 2.155 -9.706 -1.749) 10.095 5.832 ( 1.086 -5.994 -2.722) 6.672 5.847 ( -10.492 -5.657 3.082) 12.312 6.360 ( 8.460 3.818 -1.520) 9.405 6.568 ( 1.051 0.643 1.332) 1.815 6.800 ( -2.223 2.578 -0.634) 3.463 6.890 ( -2.156 -0.156 0.749) 2.287 7.443 ( -0.648 0.086 1.361) 1.510 7.464 ( 0.195 2.662 0.847) 2.801 7.602 ( 0.747 0.843 -1.331) 1.743 7.631 ( 0.321 -0.378 -1.105) 1.211 7.869 ( 0.342 0.396 0.216) 0.566 7.942 ( 0.091 1.858 -0.549) 1.940 ======================= Grid point 81 (35/114) ======================= q-point: (-0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.559 10.521 4.844) 11.596 0.699 ( -5.593 9.597 3.555) 11.663 0.944 ( -1.192 2.638 1.647) 3.331 1.171 ( 2.335 4.262 2.926) 5.673 1.188 ( 0.420 -0.301 -4.079) 4.111 1.356 ( -3.113 2.251 4.676) 6.052 1.468 ( -2.141 2.448 1.882) 3.758 1.510 ( -0.912 -0.394 2.534) 2.721 1.636 ( 0.515 -1.428 -5.418) 5.626 1.820 ( 1.756 2.538 -2.156) 3.764 1.879 ( -2.696 3.294 2.842) 5.118 1.985 ( -2.034 2.473 0.715) 3.281 2.148 ( 3.676 -0.512 1.662) 4.066 2.267 ( -2.842 0.906 -0.457) 3.018 2.409 ( -5.623 12.413 3.361) 14.036 3.062 ( -5.485 3.764 -1.289) 6.777 3.134 ( 3.967 10.493 -4.199) 11.978 3.158 ( -3.211 2.899 1.330) 4.526 3.458 ( -3.187 0.803 1.359) 3.557 3.619 ( 0.100 4.182 0.176) 4.187 3.688 ( -0.924 -1.941 -2.281) 3.134 3.874 ( 1.592 3.853 -3.751) 5.608 4.762 ( 4.437 -6.022 1.406) 7.611 5.048 ( 5.638 -11.658 -2.629) 13.214 5.784 ( -8.577 -5.456 3.495) 10.749 5.950 ( 4.247 -6.368 -3.364) 8.361 6.431 ( 5.944 2.479 -0.010) 6.441 6.560 ( -1.142 0.647 0.010) 1.313 6.736 ( 0.037 3.295 -0.399) 3.319 6.839 ( -4.221 1.088 0.630) 4.405 7.428 ( -0.588 1.822 0.973) 2.148 7.441 ( -0.379 0.268 1.823) 1.881 7.594 ( 0.770 1.413 -1.330) 2.088 7.639 ( 0.332 -0.463 -1.374) 1.487 7.871 ( 0.433 0.241 -0.195) 0.533 7.905 ( -0.697 2.594 -0.198) 2.693 ======================= Grid point 82 (36/114) ======================= q-point: (-0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -1.866 9.943 9.742) 14.045 0.543 ( 5.115 11.629 5.253) 13.748 0.920 ( 1.265 2.146 0.467) 2.535 0.980 ( -6.391 15.695 12.976) 21.344 1.249 ( 0.580 -3.738 2.906) 4.771 1.334 ( 2.307 0.225 -0.921) 2.494 1.415 ( -1.499 1.241 1.259) 2.317 1.532 ( -0.026 -1.992 2.786) 3.425 1.686 ( 4.317 -1.395 -3.619) 5.803 1.761 ( -0.759 4.687 -0.833) 4.820 1.850 ( 0.336 0.162 0.651) 0.751 1.950 ( -2.845 -1.470 2.504) 4.065 2.111 ( -3.439 6.755 0.419) 7.591 2.195 ( 1.258 1.722 3.177) 3.827 2.369 ( 0.741 -3.610 -1.315) 3.913 2.928 ( -0.992 7.039 -3.579) 7.959 3.049 ( 2.851 4.811 -0.852) 5.657 3.118 ( 3.847 4.673 0.214) 6.056 3.428 ( -1.242 -0.509 2.298) 2.661 3.565 ( 0.675 3.613 0.513) 3.712 3.692 ( -0.420 -1.039 -4.484) 4.622 3.805 ( 0.199 6.284 -6.257) 8.870 4.858 ( -0.885 -3.879 2.297) 4.594 5.244 ( 0.828 -8.905 -3.546) 9.621 5.779 ( -2.039 -5.405 3.207) 6.607 6.090 ( 4.783 -5.098 -2.771) 7.519 6.405 ( -5.189 2.775 -0.061) 5.885 6.573 ( 3.937 0.115 -0.653) 3.993 6.711 ( -1.744 1.048 0.440) 2.081 6.747 ( -0.903 4.135 0.226) 4.238 7.403 ( -0.148 1.353 1.212) 1.823 7.446 ( -0.472 -0.885 1.975) 2.215 7.582 ( 0.672 1.295 -1.137) 1.850 7.642 ( 0.221 -0.066 -1.386) 1.405 7.857 ( -0.435 2.481 -0.019) 2.519 7.875 ( 0.219 0.038 -0.386) 0.445 ======================= Grid point 85 (37/114) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 2.983 -0.000 5.882) 6.596 1.078 ( 11.063 -0.000 -1.518) 11.167 1.227 ( 3.617 -0.000 -3.897) 5.317 1.228 ( -2.034 0.000 2.539) 3.253 1.324 ( 2.720 -0.000 4.204) 5.008 1.348 ( -1.163 0.000 3.493) 3.681 1.514 ( -5.118 0.000 -2.629) 5.754 1.624 ( 3.495 -0.000 -2.279) 4.172 1.706 ( 7.273 -0.000 1.110) 7.357 1.759 ( 1.463 -0.000 -1.033) 1.791 1.797 ( -0.035 0.000 1.262) 1.262 1.969 ( 2.944 -0.000 -6.655) 7.277 2.189 ( -0.614 0.000 1.891) 1.988 2.211 ( 1.828 -0.000 9.619) 9.792 2.543 ( 14.109 -0.000 3.174) 14.461 3.017 ( 5.219 -0.000 -2.656) 5.856 3.250 ( 4.574 -0.000 1.450) 4.799 3.403 ( -1.671 0.000 -3.043) 3.472 3.584 ( 3.576 -0.000 -0.003) 3.576 3.635 ( 4.281 -0.000 -1.267) 4.464 3.768 ( 5.167 -0.000 -7.397) 9.023 3.878 ( 6.476 -0.000 1.721) 6.701 4.517 ( -12.917 0.000 5.600) 14.078 4.802 ( -10.076 0.000 -5.741) 11.596 5.775 ( -5.663 0.000 -0.408) 5.678 5.973 ( -11.474 0.000 1.944) 11.637 6.290 ( 6.194 -0.000 -1.664) 6.413 6.520 ( 3.218 -0.000 -0.132) 3.220 6.848 ( 2.117 -0.000 1.733) 2.736 6.892 ( 0.201 -0.000 -1.163) 1.180 7.448 ( 0.735 -0.000 0.957) 1.207 7.499 ( 2.277 -0.000 0.701) 2.382 7.575 ( 0.288 -0.000 -0.931) 0.975 7.649 ( -0.174 0.000 -0.087) 0.195 7.880 ( -0.049 0.000 0.926) 0.927 7.916 ( 3.310 -0.000 -1.169) 3.510 ======================= Grid point 86 (38/114) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -2.019 7.792 2.104) 8.320 1.143 ( -4.718 -0.739 0.799) 4.842 1.208 ( 4.488 4.168 -2.571) 6.643 1.250 ( 0.728 0.484 -1.251) 1.526 1.337 ( -1.052 0.262 2.642) 2.856 1.399 ( 5.136 2.214 3.428) 6.560 1.439 ( -3.819 -1.504 0.731) 4.169 1.617 ( 0.192 1.902 -2.167) 2.889 1.708 ( 0.467 4.943 2.390) 5.510 1.827 ( 6.299 0.094 -1.541) 6.485 1.873 ( -0.502 -4.377 3.002) 5.332 2.003 ( 6.048 1.130 -8.225) 10.271 2.172 ( 0.389 0.531 3.233) 3.299 2.286 ( -0.679 -2.749 3.047) 4.160 2.805 ( 16.532 -1.094 2.341) 16.733 3.110 ( 4.048 -3.451 -1.062) 5.424 3.316 ( 3.084 0.961 0.314) 3.245 3.362 ( -0.580 0.347 -0.732) 0.997 3.619 ( 2.129 2.470 -0.302) 3.275 3.695 ( 4.031 1.001 -1.129) 4.304 3.821 ( 3.921 0.060 -4.447) 5.929 3.949 ( 3.826 3.266 1.252) 5.184 4.340 ( -12.003 -1.891 6.136) 13.612 4.652 ( -7.066 -1.464 -6.137) 9.473 5.713 ( -2.772 -0.881 -2.727) 3.987 5.807 ( -13.114 -3.255 2.623) 13.764 6.381 ( 7.721 1.931 -1.601) 8.118 6.558 ( 1.712 0.166 1.643) 2.378 6.877 ( -1.493 0.261 -0.379) 1.563 6.882 ( 1.175 -0.356 0.597) 1.365 7.458 ( 0.550 0.388 0.618) 0.913 7.529 ( 2.163 1.075 0.455) 2.458 7.582 ( 0.380 -0.601 -0.915) 1.159 7.643 ( -0.289 0.256 -0.258) 0.464 7.881 ( -0.027 0.247 1.090) 1.118 7.960 ( 2.893 0.159 -1.261) 3.160 ======================= Grid point 87 (39/114) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.869 6.698 2.329) 7.145 1.032 ( -7.882 1.451 -0.611) 8.038 1.139 ( -3.592 4.885 -1.000) 6.146 1.241 ( -0.567 1.265 -1.597) 2.114 1.349 ( 0.666 -1.853 1.336) 2.380 1.421 ( 5.712 7.329 2.122) 9.531 1.450 ( 2.389 0.954 2.169) 3.365 1.572 ( -2.524 0.555 -1.631) 3.056 1.679 ( -0.040 1.662 0.687) 1.798 1.870 ( -0.949 -0.961 1.104) 1.744 1.911 ( 2.464 0.925 0.654) 2.713 2.072 ( 8.302 2.101 -4.836) 9.835 2.183 ( -0.039 0.763 2.049) 2.187 2.277 ( -1.181 1.546 -0.068) 1.947 2.992 ( 6.769 3.874 0.037) 7.799 3.206 ( 3.812 -1.978 0.055) 4.295 3.286 ( -1.226 2.516 -0.300) 2.815 3.375 ( -0.478 4.157 1.873) 4.584 3.575 ( -1.071 1.830 1.158) 2.416 3.692 ( 0.718 5.639 -2.031) 6.037 3.819 ( -0.274 4.141 0.146) 4.152 3.930 ( 1.591 1.466 -0.246) 2.177 4.343 ( 1.107 -9.019 1.960) 9.296 4.616 ( -2.498 -6.597 -4.469) 8.351 5.665 ( -10.254 -5.327 2.490) 11.821 5.728 ( -1.514 -3.346 -3.346) 4.969 6.458 ( 7.455 3.041 -1.077) 8.123 6.578 ( 0.430 0.154 2.193) 2.240 6.838 ( -2.698 0.552 0.267) 2.767 6.894 ( 0.178 0.289 -0.160) 0.375 7.457 ( 0.127 0.832 0.653) 1.065 7.534 ( 1.092 2.243 0.481) 2.541 7.596 ( 0.567 -0.870 -1.096) 1.510 7.635 ( 0.021 0.321 -0.727) 0.795 7.880 ( -0.015 0.346 0.916) 0.980 7.984 ( 1.760 1.175 -1.171) 2.419 ======================= Grid point 88 (40/114) ======================= q-point: (-0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.673 4.402 2.069) 4.911 0.897 ( -5.005 3.078 1.386) 6.037 1.012 ( -3.418 3.902 -1.648) 5.443 1.194 ( -1.741 1.546 -1.256) 2.645 1.367 ( -0.494 1.202 0.823) 1.538 1.422 ( 7.494 8.172 0.120) 11.089 1.473 ( 1.014 0.000 2.042) 2.280 1.553 ( 1.308 -0.009 0.803) 1.535 1.631 ( -2.803 2.101 -2.975) 4.596 1.861 ( -2.034 -0.918 2.061) 3.037 1.922 ( 1.642 2.583 1.100) 3.252 2.123 ( -2.231 5.879 0.954) 6.360 2.151 ( 6.201 1.461 -3.430) 7.236 2.258 ( 0.751 0.200 -0.659) 1.018 2.858 ( -5.489 17.164 2.947) 18.259 3.180 ( -3.599 5.106 1.671) 6.466 3.236 ( -2.229 3.097 1.795) 4.217 3.323 ( 4.154 1.737 -0.243) 4.509 3.560 ( -3.320 7.966 -2.599) 9.013 3.603 ( 0.952 -2.841 -0.326) 3.014 3.758 ( -0.061 4.799 0.742) 4.857 3.949 ( 2.161 1.368 -1.854) 3.159 4.552 ( 5.892 -10.284 -0.583) 11.866 4.712 ( 0.423 -11.796 -2.313) 12.028 5.606 ( -9.395 -7.313 3.677) 12.461 5.788 ( 3.326 -4.906 -4.373) 7.365 6.513 ( 4.180 2.957 0.917) 5.201 6.581 ( 1.017 0.831 -0.036) 1.314 6.786 ( -3.280 0.732 1.064) 3.525 6.879 ( -0.322 1.569 -0.477) 1.671 7.446 ( -0.326 0.908 0.958) 1.360 7.508 ( 0.067 2.958 0.684) 3.037 7.613 ( 0.702 -0.797 -1.343) 1.712 7.629 ( 0.181 0.519 -1.138) 1.264 7.878 ( -0.018 0.254 0.509) 0.569 7.974 ( 0.578 2.352 -0.938) 2.597 ======================= Grid point 89 (41/114) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.277 6.600 3.157) 7.321 0.814 ( 1.210 6.772 3.479) 7.709 0.958 ( 2.152 1.220 -2.523) 3.533 1.164 ( -0.596 0.315 -0.913) 1.134 1.324 ( -1.373 5.789 -1.010) 6.035 1.381 ( -1.718 3.310 2.162) 4.311 1.492 ( -2.998 1.118 1.744) 3.643 1.531 ( 4.745 4.581 2.237) 6.964 1.634 ( 4.636 -2.197 -3.405) 6.157 1.843 ( -2.032 0.474 2.122) 2.976 1.902 ( 0.755 3.170 1.161) 3.459 1.999 ( -2.619 5.847 0.324) 6.415 2.188 ( -1.022 -1.547 -1.742) 2.544 2.276 ( 4.249 2.829 -1.046) 5.211 2.524 ( -5.074 17.609 5.337) 19.087 3.084 ( -0.412 4.821 1.155) 4.974 3.164 ( -1.801 3.748 0.148) 4.161 3.343 ( 6.390 9.509 -3.221) 11.901 3.421 ( -3.800 0.614 1.187) 4.028 3.638 ( -0.783 -2.285 -2.037) 3.160 3.694 ( 0.812 5.242 0.740) 5.356 3.929 ( 0.322 3.202 -3.252) 4.575 4.709 ( 0.125 -6.767 0.690) 6.803 4.918 ( 1.492 -14.850 -2.788) 15.183 5.610 ( -3.604 -7.170 2.519) 8.410 5.919 ( 4.636 -6.555 -2.424) 8.386 6.474 ( -4.417 2.266 0.694) 5.013 6.618 ( 6.267 2.510 -1.476) 6.911 6.727 ( -4.352 0.266 1.808) 4.720 6.846 ( 0.625 3.015 -0.303) 3.094 7.432 ( -0.558 0.688 1.125) 1.432 7.470 ( -0.108 2.640 1.083) 2.856 7.617 ( 0.391 1.114 -1.192) 1.677 7.628 ( 0.231 -0.869 -1.525) 1.770 7.876 ( -0.076 0.048 0.115) 0.146 7.937 ( -0.030 3.121 -0.643) 3.186 ======================= Grid point 90 (42/114) ======================= q-point: (-0.12 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -1.680 9.952 6.070) 11.777 0.810 ( 8.685 6.535 4.165) 11.640 1.015 ( -0.794 6.940 6.287) 9.398 1.030 ( -0.182 1.557 -3.904) 4.207 1.246 ( 0.032 -0.600 3.587) 3.637 1.362 ( 0.493 0.504 0.450) 0.837 1.462 ( -0.012 0.790 1.300) 1.522 1.561 ( 3.480 2.404 0.362) 4.245 1.732 ( 5.523 -1.458 -3.041) 6.471 1.795 ( -1.885 3.001 1.745) 3.950 1.885 ( 0.204 1.172 1.349) 1.798 1.905 ( -1.278 3.447 -1.236) 3.879 2.141 ( -3.202 3.832 2.616) 5.637 2.280 ( -0.188 0.862 0.419) 0.976 2.360 ( 4.532 8.053 0.696) 9.267 3.036 ( 2.553 6.848 -1.972) 7.570 3.107 ( 1.993 2.296 -0.061) 3.041 3.273 ( 3.043 5.999 -1.402) 6.871 3.439 ( 2.745 -0.148 1.851) 3.315 3.623 ( -0.112 1.469 -0.077) 1.475 3.666 ( 0.943 1.329 -2.484) 2.970 3.860 ( -0.647 4.535 -4.596) 6.489 4.765 ( -3.507 -5.193 1.494) 6.442 5.057 ( -5.712 -11.167 -2.385) 12.768 5.717 ( 4.047 -7.083 0.576) 8.178 6.058 ( 1.649 -5.673 1.009) 5.993 6.359 ( -4.500 2.636 -2.567) 5.813 6.616 ( -4.894 2.775 2.445) 6.135 6.704 ( 4.603 0.675 -1.750) 4.971 6.828 ( 2.198 2.839 0.468) 3.621 7.419 ( -0.170 0.754 1.023) 1.282 7.448 ( -0.118 1.018 1.530) 1.841 7.603 ( 0.255 1.127 -1.016) 1.538 7.636 ( 0.181 -0.547 -1.407) 1.520 7.874 ( -0.231 -0.047 -0.050) 0.241 7.895 ( 0.400 2.971 -0.472) 3.035 ======================= Grid point 94 (43/114) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -5.677 0.000 0.403) 5.691 1.067 ( -5.073 0.000 1.490) 5.288 1.215 ( -9.803 0.000 1.479) 9.914 1.254 ( -0.021 0.000 -3.033) 3.033 1.262 ( 2.600 -0.000 -2.318) 3.483 1.468 ( 3.925 -0.000 3.985) 5.594 1.516 ( 4.558 -0.000 1.773) 4.891 1.588 ( -3.398 0.000 -1.746) 3.820 1.743 ( -3.745 0.000 3.819) 5.348 1.827 ( -0.646 0.000 2.696) 2.773 1.935 ( 6.088 -0.000 -0.231) 6.093 2.130 ( 9.908 -0.000 -7.705) 12.551 2.195 ( 3.385 -0.000 -3.401) 4.798 2.282 ( 0.747 -0.000 4.055) 4.124 3.041 ( 12.940 -0.000 2.568) 13.192 3.144 ( 3.884 -0.000 -0.323) 3.897 3.331 ( -1.415 0.000 -0.438) 1.481 3.396 ( 4.691 -0.000 0.470) 4.715 3.676 ( 2.108 -0.000 -0.841) 2.269 3.760 ( 2.939 -0.000 0.166) 2.944 3.859 ( 2.503 -0.000 -3.538) 4.334 4.048 ( 4.018 -0.000 0.144) 4.021 4.121 ( -14.871 0.000 7.704) 16.748 4.527 ( -4.118 0.000 -6.623) 7.799 5.588 ( -12.891 0.000 3.050) 13.247 5.681 ( 0.294 -0.000 -4.428) 4.437 6.502 ( 7.141 -0.000 -1.209) 7.243 6.579 ( -0.020 0.000 3.094) 3.094 6.844 ( -2.833 0.000 0.406) 2.862 6.898 ( 1.058 -0.000 -0.527) 1.182 7.472 ( 0.570 -0.000 0.221) 0.612 7.568 ( 1.719 -0.000 0.111) 1.723 7.580 ( 0.347 -0.000 -0.894) 0.959 7.638 ( -0.413 0.000 -0.344) 0.538 7.885 ( -0.176 0.000 1.199) 1.212 8.000 ( 2.469 -0.000 -1.392) 2.835 ======================= Grid point 95 (44/114) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.709 1.503 1.019) 3.262 0.971 ( -3.870 3.654 0.261) 5.329 1.085 ( -6.636 0.417 2.225) 7.011 1.232 ( -0.191 1.564 -1.581) 2.232 1.321 ( 2.012 -3.012 -2.465) 4.382 1.491 ( -1.714 1.654 -0.500) 2.433 1.541 ( 0.430 -0.074 1.475) 1.538 1.574 ( 2.491 1.047 0.303) 2.719 1.689 ( -3.065 1.329 3.932) 5.160 1.822 ( -1.680 -0.751 2.962) 3.487 1.994 ( 3.164 1.671 -0.534) 3.618 2.178 ( 0.905 -0.088 -0.719) 1.159 2.258 ( 3.371 4.442 -0.278) 5.583 2.313 ( 7.695 2.018 -6.662) 10.376 3.142 ( 4.354 4.668 0.434) 6.398 3.237 ( 3.361 -2.547 0.389) 4.235 3.313 ( 0.806 1.218 1.325) 1.973 3.445 ( 1.171 5.557 1.488) 5.870 3.590 ( -4.438 6.965 1.099) 8.332 3.768 ( 0.107 3.977 -1.300) 4.185 3.878 ( 0.751 3.328 0.277) 3.423 3.925 ( -2.998 -1.679 1.727) 3.846 4.207 ( 0.973 -12.935 0.326) 12.976 4.507 ( 0.372 -3.767 -5.166) 6.404 5.449 ( -9.344 -3.476 3.303) 10.502 5.699 ( 2.611 -1.695 -4.767) 5.693 6.568 ( -0.594 1.059 2.925) 3.167 6.598 ( 5.064 0.351 -0.574) 5.108 6.796 ( -3.578 0.214 1.131) 3.758 6.907 ( 0.860 0.501 -1.028) 1.431 7.473 ( 0.203 0.817 0.167) 0.858 7.575 ( 0.563 1.720 0.037) 1.811 7.587 ( 0.324 -0.737 -1.028) 1.306 7.633 ( -0.078 -0.264 -0.691) 0.744 7.883 ( -0.374 0.127 0.993) 1.069 8.019 ( 1.378 0.922 -1.352) 2.139 ======================= Grid point 96 (45/114) ======================= q-point: (-0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.384 2.310 1.475) 2.767 0.905 ( 1.380 2.740 1.276) 3.323 1.018 ( -0.070 1.872 0.633) 1.978 1.200 ( -0.025 2.021 -0.818) 2.181 1.367 ( 0.719 -1.177 -2.044) 2.466 1.449 ( -1.416 0.236 -0.611) 1.560 1.524 ( -2.135 1.985 -1.430) 3.246 1.595 ( 1.290 -0.464 -1.523) 2.049 1.642 ( -0.778 2.582 5.196) 5.854 1.826 ( -1.091 -1.279 3.747) 4.107 1.989 ( 0.554 2.641 -0.064) 2.699 2.176 ( -1.420 1.128 -1.285) 2.222 2.181 ( -1.259 5.619 -0.976) 5.841 2.379 ( 7.799 5.018 -4.602) 10.353 3.066 ( 1.113 17.810 2.110) 17.969 3.206 ( -5.160 7.054 3.575) 9.443 3.253 ( -1.188 2.945 0.891) 3.298 3.356 ( -0.055 -2.370 2.131) 3.187 3.561 ( -0.889 -1.446 -1.858) 2.517 3.659 ( 0.591 8.728 -2.762) 9.174 3.829 ( 0.241 4.405 1.473) 4.651 3.960 ( -0.085 -1.617 -0.978) 1.891 4.431 ( 0.969 -16.473 -0.926) 16.527 4.582 ( 1.685 -6.410 -2.764) 7.181 5.426 ( -2.998 -5.768 2.465) 6.952 5.777 ( 4.442 -3.783 -3.350) 6.728 6.524 ( -3.902 1.411 1.889) 4.559 6.667 ( 4.817 0.731 -1.044) 4.983 6.740 ( -3.343 0.921 2.085) 4.046 6.904 ( 0.815 1.352 -0.757) 1.751 7.459 ( -0.247 1.241 0.457) 1.346 7.546 ( -0.240 2.671 0.261) 2.694 7.600 ( 0.083 -1.115 -1.335) 1.742 7.634 ( 0.116 0.014 -1.014) 1.020 7.877 ( -0.522 0.056 0.611) 0.806 8.008 ( 0.301 1.975 -1.163) 2.312 ======================= Grid point 97 (46/114) ======================= q-point: (-0.25 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -1.691 3.429 2.598) 4.622 0.925 ( 5.328 2.923 1.991) 6.395 1.061 ( 8.392 1.764 -1.637) 8.730 1.182 ( 0.538 2.323 -0.737) 2.496 1.322 ( -6.714 5.707 0.020) 8.812 1.384 ( -2.206 1.346 -0.246) 2.596 1.470 ( -0.638 -0.025 -0.192) 0.667 1.593 ( -1.443 -0.490 2.122) 2.612 1.687 ( 5.396 -1.215 -0.593) 5.562 1.830 ( -1.647 -0.035 2.815) 3.262 1.953 ( -1.107 2.404 1.336) 2.965 2.056 ( -1.795 6.337 -1.040) 6.668 2.135 ( -2.269 0.784 -3.745) 4.449 2.360 ( -0.627 4.805 1.065) 4.961 2.814 ( 5.283 21.276 2.478) 22.061 3.149 ( 1.753 1.934 1.116) 2.839 3.202 ( -0.373 3.898 -0.548) 3.954 3.359 ( -3.920 -1.496 1.065) 4.329 3.524 ( 2.417 4.926 -1.601) 5.716 3.605 ( 0.697 1.254 -1.904) 2.384 3.774 ( 0.307 4.647 1.072) 4.779 3.940 ( -1.802 1.393 -1.921) 2.979 4.592 ( -3.868 -10.065 0.627) 10.801 4.713 ( 0.174 -11.301 -2.517) 11.579 5.527 ( 4.574 -6.571 0.264) 8.011 5.904 ( 4.318 -5.315 -0.056) 6.848 6.428 ( -5.050 2.467 -0.907) 5.693 6.657 ( -5.636 -0.002 1.898) 5.948 6.742 ( 5.716 2.196 -0.412) 6.137 6.893 ( 0.809 1.896 0.016) 2.061 7.440 ( -0.425 1.061 0.730) 1.356 7.505 ( -0.464 2.665 0.594) 2.770 7.609 ( -0.159 -0.965 -1.395) 1.704 7.629 ( 0.097 0.291 -1.154) 1.194 7.871 ( -0.544 -0.133 0.275) 0.624 7.974 ( -0.179 2.590 -0.892) 2.745 ======================= Grid point 98 (47/114) ======================= q-point: (-0.12 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -4.560 6.563 5.200) 9.535 0.912 ( -10.004 7.903 5.953) 14.070 1.056 ( 7.724 1.552 -1.854) 8.093 1.195 ( 9.673 2.500 -0.309) 9.996 1.253 ( 0.766 -0.553 1.586) 1.846 1.361 ( -1.239 -0.206 1.589) 2.025 1.467 ( 0.369 0.531 0.831) 1.053 1.580 ( -2.019 -0.665 0.516) 2.188 1.777 ( 1.132 -0.409 -1.288) 1.762 1.805 ( 1.401 0.237 0.878) 1.670 1.878 ( -4.157 3.214 1.088) 5.366 1.968 ( 0.268 3.749 -3.252) 4.970 2.116 ( -0.065 -3.296 -2.233) 3.981 2.282 ( -2.281 3.875 4.375) 6.274 2.687 ( 10.003 17.355 -0.474) 20.037 3.142 ( 1.374 4.811 -1.487) 5.220 3.182 ( 4.259 1.448 0.103) 4.500 3.318 ( -1.408 0.111 -0.496) 1.498 3.522 ( 3.413 2.966 0.839) 4.599 3.598 ( -0.678 -1.257 -1.561) 2.116 3.733 ( 1.699 3.660 0.062) 4.036 3.873 ( -2.115 2.385 -2.310) 3.937 4.621 ( -7.123 -6.932 2.289) 10.199 4.820 ( -3.021 -8.762 -3.065) 9.762 5.719 ( 8.455 -6.411 -1.461) 10.710 6.010 ( -0.567 -3.507 3.783) 5.190 6.326 ( -2.591 1.689 -3.245) 4.483 6.558 ( -6.165 1.620 1.372) 6.521 6.799 ( 5.053 1.462 -0.736) 5.312 6.882 ( 0.730 1.620 0.629) 1.885 7.428 ( 0.001 0.398 0.839) 0.928 7.469 ( -0.473 1.889 0.968) 2.175 7.609 ( -0.182 0.042 -1.053) 1.070 7.627 ( 0.149 -0.366 -1.215) 1.278 7.867 ( -0.430 -0.279 0.169) 0.539 7.936 ( 0.192 2.424 -0.703) 2.532 ======================= Grid point 103 (48/114) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.609 -0.000 1.715) 1.820 0.970 ( -0.821 -0.000 0.305) 0.876 1.027 ( -0.373 -0.000 2.566) 2.593 1.252 ( 0.989 -0.000 -1.428) 1.737 1.309 ( 0.051 -0.000 -3.776) 3.777 1.458 ( -0.607 -0.000 -2.106) 2.192 1.560 ( -2.054 -0.000 2.946) 3.591 1.577 ( -1.357 -0.000 -0.565) 1.470 1.680 ( -0.197 -0.000 5.385) 5.388 1.804 ( -1.717 -0.000 2.465) 3.004 2.025 ( -0.204 -0.000 -0.938) 0.960 2.182 ( 0.290 -0.000 -0.943) 0.987 2.276 ( -2.039 -0.000 -0.651) 2.141 2.470 ( 9.128 -0.000 -5.978) 10.911 3.224 ( -1.032 0.000 0.332) 1.084 3.234 ( 1.183 -0.000 0.105) 1.188 3.328 ( -0.515 -0.000 1.911) 1.979 3.528 ( 1.821 -0.000 -1.258) 2.214 3.661 ( -7.385 0.000 5.976) 9.501 3.698 ( 0.335 -0.000 -1.407) 1.446 3.862 ( 0.458 -0.000 -1.004) 1.104 3.925 ( -0.961 -0.000 2.628) 2.798 4.106 ( -0.242 -0.000 -2.244) 2.257 4.501 ( 3.628 -0.000 -4.285) 5.614 5.343 ( -2.325 -0.000 2.612) 3.497 5.725 ( 4.118 -0.000 -3.829) 5.624 6.544 ( -3.517 -0.000 2.419) 4.269 6.671 ( 2.114 -0.000 -0.278) 2.133 6.758 ( -1.052 -0.000 1.614) 1.927 6.922 ( 0.905 -0.000 -0.990) 1.342 7.481 ( -0.074 -0.000 -0.083) 0.112 7.579 ( -0.018 -0.000 -1.171) 1.171 7.595 ( 0.062 -0.000 -0.109) 0.125 7.624 ( -0.275 0.000 -0.737) 0.787 7.878 ( -0.724 -0.000 0.806) 1.084 8.035 ( 0.377 -0.000 -1.341) 1.393 ======================= Grid point 105 (49/114) ======================= q-point: (-0.38 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.182 2.690 1.752) 3.421 0.977 ( 3.205 0.858 0.440) 3.347 1.090 ( 7.492 0.413 1.041) 7.575 1.229 ( 0.092 2.310 -1.612) 2.818 1.320 ( -1.065 -3.657 -3.210) 4.981 1.461 ( 0.854 1.320 -1.613) 2.253 1.496 ( -4.272 2.077 0.638) 4.793 1.557 ( -1.732 -1.353 0.062) 2.199 1.700 ( 1.788 1.496 4.054) 4.677 1.792 ( -2.376 -1.794 3.095) 4.294 1.990 ( -3.088 0.590 -0.772) 3.237 2.170 ( -1.019 1.450 -1.379) 2.245 2.210 ( -2.440 3.145 -1.826) 4.379 2.513 ( 1.604 4.939 -0.896) 5.269 3.163 ( -5.740 -0.681 0.942) 5.856 3.220 ( -4.482 0.628 0.262) 4.533 3.323 ( -0.213 0.848 1.747) 1.954 3.397 ( -0.828 13.887 1.540) 13.996 3.541 ( 1.830 3.689 -1.271) 4.309 3.744 ( -0.070 2.355 -2.190) 3.216 3.882 ( -0.685 3.192 1.645) 3.656 3.918 ( 0.855 -2.972 0.190) 3.098 4.186 ( -2.971 -14.739 -1.328) 15.094 4.570 ( 4.620 -2.094 -2.327) 5.581 5.397 ( 5.849 -2.694 0.964) 6.512 5.799 ( 4.720 -2.156 -1.399) 5.375 6.480 ( -4.430 1.152 0.343) 4.591 6.644 ( -4.759 -0.519 1.003) 4.891 6.791 ( 4.305 1.103 1.012) 4.558 6.926 ( 0.365 0.571 -0.401) 0.787 7.470 ( -0.542 0.876 0.091) 1.034 7.569 ( -0.600 1.563 -0.442) 1.732 7.584 ( -0.181 -0.369 -0.830) 0.927 7.624 ( -0.241 -0.663 -0.974) 1.202 7.868 ( -0.843 -0.058 0.470) 0.967 8.022 ( -0.615 0.963 -1.147) 1.619 ======================= Grid point 106 (50/114) ======================= q-point: (-0.25 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -1.432 5.230 2.183) 5.845 1.043 ( 6.272 0.351 0.014) 6.282 1.189 ( 1.234 2.577 -1.068) 3.051 1.236 ( 6.420 0.447 -3.018) 7.108 1.299 ( -5.898 5.259 0.564) 7.922 1.345 ( -2.884 0.143 0.712) 2.974 1.469 ( -0.204 -0.578 1.010) 1.181 1.570 ( 0.599 -0.034 -0.302) 0.672 1.733 ( 1.951 -1.519 -0.646) 2.556 1.796 ( -1.668 -1.547 4.600) 5.132 1.930 ( -4.089 -0.136 0.047) 4.091 2.071 ( -4.850 4.970 0.063) 6.945 2.140 ( -0.573 3.396 -4.390) 5.580 2.403 ( -4.082 5.855 3.195) 7.820 3.061 ( -6.369 3.555 2.751) 7.795 3.153 ( -1.419 -1.750 -2.578) 3.424 3.285 ( 3.887 7.591 -0.087) 8.529 3.321 ( 0.152 1.702 0.300) 1.735 3.521 ( 0.004 0.608 -0.508) 0.792 3.690 ( 0.704 4.548 -1.993) 5.015 3.828 ( -0.576 3.357 0.876) 3.517 3.920 ( -1.366 1.387 -0.563) 2.026 4.328 ( -5.071 -13.972 0.360) 14.868 4.673 ( 5.341 -2.672 -1.939) 6.279 5.574 ( 10.789 -3.954 -0.963) 11.531 5.905 ( 3.138 -3.637 2.530) 5.429 6.387 ( -3.834 2.364 -2.515) 5.159 6.571 ( -6.093 -0.455 1.427) 6.274 6.841 ( 4.139 1.519 0.474) 4.434 6.915 ( -0.418 0.794 0.349) 0.963 7.447 ( -0.720 0.917 0.380) 1.226 7.529 ( -1.013 2.271 0.262) 2.500 7.589 ( -0.175 -0.992 -1.203) 1.570 7.624 ( -0.141 -0.303 -1.091) 1.141 7.859 ( -0.660 -0.239 0.174) 0.723 7.989 ( -1.055 1.423 -0.839) 1.959 ======================= Grid point 107 (51/114) ======================= q-point: (-0.12 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -5.217 5.865 4.473) 9.034 0.900 ( -12.248 13.578 5.640) 19.136 1.169 ( 6.735 -1.718 -1.024) 7.026 1.243 ( -1.434 -1.363 -0.744) 2.114 1.293 ( 1.181 -1.535 -3.386) 3.901 1.396 ( 5.361 2.149 4.262) 7.178 1.484 ( 0.632 -1.060 0.545) 1.349 1.547 ( -1.614 1.687 0.326) 2.358 1.741 ( -3.401 -1.005 0.570) 3.592 1.840 ( -4.836 1.275 2.071) 5.413 1.845 ( 2.499 -0.637 -0.361) 2.604 1.974 ( -1.680 0.104 -2.066) 2.665 2.088 ( 0.841 0.879 -5.030) 5.175 2.311 ( -2.246 2.777 3.869) 5.266 2.942 ( -2.573 4.513 0.613) 5.231 3.173 ( 0.800 -2.028 -1.745) 2.793 3.262 ( 1.143 2.493 -0.623) 2.813 3.298 ( 0.632 1.740 -0.622) 1.953 3.529 ( -0.175 -1.823 0.884) 2.034 3.635 ( 0.529 4.172 -1.487) 4.461 3.794 ( 0.958 1.975 -0.227) 2.207 3.862 ( -2.049 2.500 -0.602) 3.288 4.400 ( -5.061 -8.296 1.869) 9.896 4.768 ( 4.299 -0.945 -2.695) 5.161 5.794 ( 10.962 -3.580 -1.866) 11.682 5.973 ( -1.340 -1.981 4.774) 5.340 6.301 ( -2.953 1.915 -2.328) 4.220 6.493 ( -3.860 -0.128 -0.282) 3.872 6.873 ( 1.860 0.921 -0.362) 2.107 6.900 ( 0.016 0.904 1.104) 1.427 7.433 ( -0.248 0.125 0.599) 0.660 7.486 ( -1.087 1.856 0.787) 2.290 7.595 ( -0.184 -0.888 -1.205) 1.508 7.623 ( 0.172 -0.097 -0.987) 1.007 7.857 ( -0.317 -0.392 0.102) 0.514 7.955 ( -0.696 1.152 -0.603) 1.475 ======================= Grid point 113 (52/114) ======================= q-point: (-0.38 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 1.420 -0.000 0.822) 1.641 1.033 ( 4.119 -0.000 -0.198) 4.124 1.228 ( -1.872 0.000 -4.184) 4.584 1.234 ( 8.929 -0.000 -2.439) 9.256 1.265 ( 0.786 -0.000 0.482) 0.922 1.432 ( -5.115 0.000 -0.133) 5.117 1.462 ( -2.754 0.000 3.602) 4.534 1.567 ( 3.997 -0.000 -3.482) 5.301 1.733 ( -3.677 0.000 1.459) 3.956 1.755 ( 1.806 -0.000 4.530) 4.876 1.917 ( -5.900 0.000 -1.234) 6.028 2.165 ( -0.946 0.000 -1.809) 2.041 2.182 ( -3.088 0.000 -0.930) 3.225 2.536 ( -4.699 0.000 4.313) 6.379 2.973 ( -15.581 0.000 0.871) 15.605 3.159 ( -4.001 0.000 0.046) 4.001 3.351 ( 2.162 -0.000 0.739) 2.285 3.387 ( -5.355 0.000 -0.199) 5.359 3.668 ( -2.298 0.000 -1.531) 2.761 3.725 ( 1.165 -0.000 -1.914) 2.241 3.917 ( -0.248 0.000 1.483) 1.504 3.974 ( 9.796 -0.000 0.744) 9.825 3.994 ( -5.493 0.000 -2.691) 6.117 4.640 ( 6.875 -0.000 -1.274) 6.992 5.521 ( 11.917 -0.000 -0.223) 11.919 5.851 ( 3.836 -0.000 1.495) 4.117 6.425 ( -3.412 0.000 -2.019) 3.964 6.558 ( -6.379 0.000 1.324) 6.515 6.865 ( 3.843 -0.000 1.186) 4.022 6.925 ( -0.942 0.000 0.103) 0.948 7.463 ( -1.125 0.000 0.028) 1.125 7.568 ( -0.135 0.000 -1.296) 1.303 7.573 ( -1.433 0.000 0.396) 1.487 7.613 ( 0.061 -0.000 -1.243) 1.245 7.856 ( -0.756 0.000 0.148) 0.770 8.008 ( -1.575 0.000 -0.901) 1.815 ======================= Grid point 114 (53/114) ======================= q-point: (-0.25 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -3.065 5.238 0.370) 6.080 1.106 ( 2.515 -1.747 -1.166) 3.277 1.173 ( -4.156 1.480 -2.303) 4.977 1.243 ( -0.762 0.136 -2.827) 2.931 1.307 ( -4.594 5.044 1.778) 7.050 1.392 ( 6.708 -1.458 -0.041) 6.865 1.463 ( 0.923 -0.321 3.207) 3.352 1.607 ( 2.844 1.193 -3.895) 4.967 1.686 ( -3.197 -1.122 0.373) 3.408 1.804 ( 1.440 -1.081 4.456) 4.806 1.836 ( -5.236 -2.040 -1.322) 5.773 2.069 ( -5.579 6.346 1.425) 8.569 2.150 ( -0.688 0.872 -3.011) 3.210 2.403 ( -7.145 4.633 4.761) 9.756 2.790 ( -17.673 -10.176 3.151) 20.636 3.120 ( -1.489 -1.351 -1.813) 2.707 3.302 ( -5.015 0.204 -0.320) 5.030 3.378 ( 2.414 2.087 -0.075) 3.192 3.588 ( -1.317 3.939 -1.769) 4.514 3.700 ( -2.273 0.706 -1.369) 2.746 3.854 ( -2.841 3.236 -1.584) 4.588 3.930 ( -1.903 0.638 0.439) 2.055 4.200 ( 9.291 -5.215 -0.215) 10.657 4.757 ( 8.240 -0.246 -1.209) 8.332 5.729 ( 13.959 -1.110 -1.155) 14.051 5.915 ( 1.158 -1.702 4.858) 5.276 6.364 ( -1.693 2.243 -3.948) 4.846 6.468 ( -6.337 -1.354 0.844) 6.534 6.895 ( -1.779 0.538 0.451) 1.912 6.916 ( 2.017 0.304 1.084) 2.310 7.441 ( -1.358 0.285 0.178) 1.399 7.536 ( -1.596 1.615 0.611) 2.351 7.570 ( -0.283 -0.847 -1.105) 1.421 7.616 ( 0.350 -0.412 -1.214) 1.329 7.849 ( -0.324 -0.172 -0.154) 0.398 7.974 ( -2.044 0.348 -0.525) 2.139 ======================= Grid point 115 (54/114) ======================= q-point: (-0.12 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -6.735 6.978 3.414) 10.281 0.905 ( -12.372 9.945 4.784) 16.579 1.176 ( -1.110 -0.839 -0.108) 1.395 1.214 ( 0.993 -0.633 -2.619) 2.872 1.272 ( -0.715 -0.492 -1.140) 1.432 1.454 ( -0.202 -2.345 1.818) 2.974 1.505 ( 1.353 1.706 1.942) 2.917 1.570 ( -1.520 3.626 -1.217) 4.116 1.685 ( 0.118 -1.892 -0.095) 1.898 1.765 ( -5.213 -0.695 -0.052) 5.260 1.872 ( 2.368 -1.598 2.388) 3.723 1.933 ( -2.699 0.061 -1.102) 2.916 2.115 ( 1.082 2.450 -4.282) 5.051 2.306 ( -2.986 0.925 2.765) 4.174 2.709 ( -15.801 -13.323 4.627) 21.180 3.132 ( -1.645 -4.175 -2.689) 5.231 3.240 ( -3.183 -0.781 0.145) 3.280 3.345 ( -0.704 4.488 -2.145) 5.024 3.536 ( -0.790 0.692 -0.373) 1.114 3.655 ( -1.387 1.331 -1.085) 2.207 3.783 ( -3.327 -1.440 -2.448) 4.374 3.880 ( -1.602 3.078 1.151) 3.655 4.375 ( 9.406 -0.145 0.082) 9.407 4.865 ( 7.491 2.028 -1.492) 7.902 5.930 ( 4.934 1.054 1.943) 5.407 5.956 ( 5.818 -2.527 1.206) 6.457 6.265 ( -5.918 3.108 -0.157) 6.686 6.446 ( 0.860 -2.334 -2.470) 3.505 6.852 ( -3.522 -0.456 0.393) 3.573 6.935 ( 0.970 1.031 0.795) 1.623 7.424 ( -0.901 -0.438 0.431) 1.090 7.491 ( -1.593 1.656 1.214) 2.599 7.575 ( -0.143 -1.044 -1.317) 1.687 7.624 ( 0.597 -0.192 -1.016) 1.194 7.850 ( 0.127 -0.304 -0.223) 0.398 7.941 ( -1.706 -0.104 -0.252) 1.727 ======================= Grid point 122 (55/114) ======================= q-point: (-0.25 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -8.878 0.000 0.716) 8.907 1.033 ( -9.781 0.000 -2.878) 10.196 1.159 ( 0.807 -0.000 1.249) 1.486 1.246 ( 1.165 -0.000 -3.218) 3.422 1.300 ( -2.170 0.000 1.704) 2.759 1.418 ( -0.284 0.000 2.230) 2.248 1.516 ( 2.394 -0.000 0.054) 2.394 1.619 ( -1.378 0.000 -2.364) 2.737 1.661 ( 0.969 -0.000 -2.068) 2.284 1.738 ( -2.981 0.000 -0.434) 3.013 1.840 ( 2.134 -0.000 3.269) 3.904 2.054 ( -8.994 0.000 4.394) 10.010 2.109 ( -1.513 0.000 -2.068) 2.562 2.337 ( -8.450 0.000 7.776) 11.484 2.420 ( -15.726 0.000 -0.863) 15.749 3.060 ( -4.057 0.000 -1.829) 4.451 3.228 ( -4.045 0.000 0.263) 4.054 3.433 ( 2.421 -0.000 -2.105) 3.208 3.552 ( -4.121 0.000 -1.659) 4.442 3.649 ( -3.608 0.000 -1.197) 3.802 3.773 ( -7.473 0.000 -2.613) 7.917 3.916 ( -0.909 0.000 0.503) 1.039 4.385 ( 14.765 -0.000 -0.217) 14.766 4.891 ( 9.735 -0.000 -1.445) 9.841 5.924 ( -0.616 0.000 5.647) 5.680 5.938 ( 14.270 -0.000 -0.835) 14.294 6.340 ( -8.323 0.000 1.564) 8.469 6.383 ( 2.798 -0.000 -5.447) 6.124 6.846 ( -4.555 0.000 0.845) 4.633 6.951 ( 1.046 -0.000 0.811) 1.324 7.419 ( -1.621 0.000 0.222) 1.636 7.524 ( -2.047 0.000 1.668) 2.640 7.555 ( -0.080 0.000 -1.528) 1.530 7.618 ( 0.816 -0.000 -1.282) 1.520 7.846 ( 0.234 -0.000 -0.470) 0.525 7.939 ( -2.627 0.000 -0.088) 2.628 ======================= Grid point 123 (56/114) ======================= q-point: (-0.12 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -9.696 -0.014 4.625) 10.742 0.800 ( -15.012 5.406 3.872) 16.419 1.154 ( -4.203 -0.109 0.484) 4.232 1.228 ( 0.653 2.914 -3.785) 4.821 1.259 ( -1.669 2.053 0.507) 2.694 1.416 ( -3.722 -1.765 3.939) 5.699 1.489 ( -3.726 0.360 2.277) 4.382 1.575 ( -3.479 2.975 -0.406) 4.595 1.674 ( 1.002 -2.070 -1.863) 2.960 1.715 ( -1.103 -0.776 -1.177) 1.790 1.870 ( -5.185 -1.069 2.683) 5.935 1.898 ( 1.567 -0.114 2.162) 2.673 2.131 ( 0.318 -2.600 -2.766) 3.809 2.275 ( -2.214 -1.480 2.899) 3.937 2.311 ( -10.516 -7.939 2.681) 13.446 3.001 ( -5.728 -3.990 -2.438) 7.394 3.187 ( -2.744 -1.030 1.011) 3.100 3.367 ( -4.631 5.792 -6.387) 9.787 3.505 ( -1.781 -0.564 0.160) 1.875 3.634 ( -0.625 -2.341 -1.278) 2.740 3.665 ( -5.949 -2.290 -2.425) 6.820 3.885 ( -2.143 1.286 0.278) 2.515 4.583 ( 12.733 2.065 0.358) 12.904 5.020 ( 9.310 2.388 -1.709) 9.762 5.935 ( 0.042 -0.435 3.167) 3.198 6.105 ( 3.605 1.413 2.022) 4.369 6.223 ( 0.123 2.576 -1.416) 2.942 6.445 ( 4.171 -2.536 -2.965) 5.711 6.773 ( -5.835 -0.814 0.697) 5.933 6.948 ( -1.186 0.647 0.367) 1.400 7.401 ( -1.139 -0.568 0.538) 1.381 7.491 ( -1.717 1.255 1.991) 2.914 7.557 ( 0.073 -0.850 -1.461) 1.691 7.629 ( 0.819 -0.210 -1.166) 1.440 7.852 ( 0.596 -0.103 -0.559) 0.823 7.903 ( -2.362 -0.697 0.191) 2.470 ======================= Grid point 131 (57/114) ======================= q-point: (-0.12 -0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -11.391 0.000 9.359) 14.742 0.633 ( -14.506 0.000 7.330) 16.253 1.055 ( -9.006 0.000 0.326) 9.012 1.130 ( -19.552 0.000 6.552) 20.620 1.293 ( 1.461 -0.000 0.291) 1.490 1.329 ( -2.239 0.000 1.970) 2.982 1.468 ( -0.673 0.000 3.879) 3.937 1.575 ( -6.710 0.000 4.821) 8.262 1.593 ( 1.261 -0.000 -1.689) 2.108 1.676 ( 1.138 -0.000 -2.910) 3.124 1.835 ( 0.412 -0.000 -1.052) 1.130 1.938 ( 2.376 -0.000 2.791) 3.665 2.066 ( -1.036 0.000 -1.929) 2.190 2.201 ( -3.497 0.000 5.723) 6.707 2.306 ( 4.985 -0.000 -3.639) 6.172 2.873 ( -5.655 0.000 -2.238) 6.081 3.135 ( -3.466 0.000 1.193) 3.666 3.265 ( -11.134 0.000 -11.888) 16.287 3.499 ( 0.070 -0.000 -0.383) 0.390 3.565 ( -0.629 0.000 -2.573) 2.649 3.586 ( -3.725 0.000 -0.022) 3.725 3.849 ( -3.408 0.000 -0.611) 3.462 4.765 ( 8.720 -0.000 1.724) 8.888 5.181 ( 9.803 -0.000 -2.293) 10.068 5.961 ( 3.220 -0.000 0.460) 3.252 6.038 ( -9.240 0.000 3.781) 9.983 6.376 ( 11.988 -0.000 -2.745) 12.299 6.478 ( 3.126 -0.000 -0.434) 3.156 6.669 ( -6.642 0.000 0.328) 6.650 6.915 ( -3.858 0.000 -0.740) 3.928 7.385 ( -0.651 0.000 0.908) 1.117 7.485 ( -1.191 0.000 2.565) 2.828 7.550 ( 0.420 -0.000 -1.414) 1.475 7.634 ( 0.572 -0.000 -1.266) 1.389 7.860 ( 0.793 -0.000 -0.720) 1.071 7.862 ( -2.243 0.000 0.470) 2.291 ======================= Grid point 132 (58/114) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -3.549 0.000 13.830) 14.278 0.709 ( -8.571 0.000 14.294) 16.667 0.950 ( 4.981 -0.000 2.726) 5.678 1.126 ( 2.074 -0.000 7.004) 7.304 1.317 ( -4.272 0.000 3.917) 5.796 1.349 ( 0.275 -0.000 2.024) 2.042 1.459 ( -0.335 0.000 5.607) 5.617 1.540 ( 2.756 -0.000 -5.506) 6.157 1.568 ( -1.131 0.000 -4.398) 4.541 1.675 ( 1.684 -0.000 -1.132) 2.029 1.971 ( 1.217 -0.000 8.254) 8.343 1.975 ( -2.737 0.000 0.180) 2.743 2.042 ( -1.202 0.000 -2.471) 2.748 2.224 ( -2.368 0.000 2.238) 3.258 2.395 ( 3.995 -0.000 -2.961) 4.973 2.643 ( 1.153 -0.000 -10.963) 11.024 3.003 ( 7.062 -0.000 0.670) 7.093 3.055 ( -1.387 0.000 -0.843) 1.623 3.463 ( -1.215 0.000 -0.823) 1.467 3.472 ( 1.085 -0.000 -3.336) 3.508 3.560 ( 3.063 -0.000 2.221) 3.783 3.666 ( -4.738 0.000 -2.318) 5.275 4.992 ( -0.595 0.000 5.274) 5.308 5.258 ( 0.095 -0.000 -6.129) 6.129 5.925 ( -2.959 0.000 2.472) 3.856 6.058 ( 7.035 -0.000 -3.677) 7.938 6.434 ( -10.545 0.000 3.747) 11.190 6.573 ( 7.337 -0.000 -2.491) 7.749 6.664 ( 5.692 -0.000 0.925) 5.767 6.692 ( -7.051 0.000 -0.350) 7.060 7.427 ( -0.061 0.000 2.394) 2.395 7.512 ( -1.380 0.000 2.015) 2.442 7.531 ( 0.800 -0.000 -1.883) 2.046 7.602 ( 0.845 -0.000 -1.981) 2.153 7.828 ( -0.851 0.000 0.456) 0.965 7.858 ( 0.723 -0.000 -0.867) 1.129 ======================= Grid point 133 (59/114) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -1.079 -2.980 11.829) 12.246 0.761 ( 8.769 -2.098 8.607) 12.465 1.049 ( 7.883 2.365 1.353) 8.341 1.131 ( -3.307 1.155 6.446) 7.337 1.339 ( 2.168 -1.900 -0.753) 2.979 1.353 ( 1.106 -0.564 2.455) 2.751 1.471 ( -0.772 0.593 5.554) 5.639 1.530 ( 0.408 2.244 -2.425) 3.330 1.592 ( 2.888 -3.309 -3.618) 5.690 1.703 ( 1.705 -0.776 -3.070) 3.596 1.914 ( -3.264 1.073 1.965) 3.959 1.988 ( -2.316 1.631 0.431) 2.865 2.058 ( 0.149 -6.187 9.103) 11.007 2.225 ( 0.333 -2.251 1.742) 2.866 2.402 ( 1.528 3.982 -1.921) 4.678 2.700 ( 4.688 -6.858 -10.939) 13.735 3.067 ( 2.383 -1.250 -1.063) 2.893 3.144 ( 8.857 -0.665 -2.838) 9.324 3.460 ( 1.230 -0.453 0.144) 1.318 3.521 ( 1.784 -3.462 -4.125) 5.673 3.604 ( -2.486 -1.493 -1.378) 3.211 3.635 ( 3.891 -1.622 1.649) 4.527 4.947 ( -4.795 3.080 4.754) 7.422 5.165 ( -6.140 3.118 -5.360) 8.726 5.902 ( 1.918 3.684 1.205) 4.325 6.154 ( 7.960 2.091 -3.737) 9.039 6.282 ( -10.694 -0.794 3.108) 11.165 6.574 ( -7.869 -2.665 0.938) 8.361 6.677 ( 6.362 1.498 -1.955) 6.822 6.768 ( 4.369 -2.607 1.234) 5.235 7.438 ( 0.128 -0.397 2.269) 2.307 7.494 ( -0.994 0.597 2.049) 2.354 7.541 ( 0.652 -0.770 -2.112) 2.341 7.610 ( 1.081 0.236 -1.765) 2.083 7.830 ( 0.015 -1.139 0.153) 1.149 7.868 ( 0.683 -0.176 -0.467) 0.846 ======================= Grid point 134 (60/114) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.045 -3.290 11.033) 11.513 0.961 ( 9.712 0.892 -0.496) 9.766 1.037 ( 0.057 2.035 3.497) 4.046 1.184 ( 7.410 1.276 1.300) 7.630 1.334 ( -0.394 1.306 2.384) 2.747 1.427 ( -0.615 -1.799 4.732) 5.100 1.477 ( 1.493 -1.518 -2.053) 2.958 1.499 ( 1.505 1.575 -2.900) 3.627 1.670 ( 1.342 -3.330 -2.606) 4.436 1.733 ( 1.687 -2.020 -3.825) 4.643 1.851 ( -4.929 -0.065 1.343) 5.109 1.947 ( -0.129 2.168 1.678) 2.744 2.196 ( 2.390 -4.516 6.706) 8.431 2.283 ( 1.129 0.894 -0.837) 1.666 2.394 ( 3.831 -4.566 4.329) 7.367 2.871 ( 6.696 -9.185 -7.399) 13.563 3.137 ( 3.897 -1.825 -0.863) 4.389 3.249 ( 4.993 -0.661 -2.416) 5.586 3.494 ( 1.401 -0.399 -0.125) 1.463 3.558 ( 1.048 -2.390 -2.647) 3.717 3.639 ( 1.194 -4.402 -1.451) 4.787 3.730 ( 4.612 -1.497 0.849) 4.923 4.809 ( -6.510 5.229 2.203) 8.636 4.976 ( -9.445 5.280 -3.072) 11.248 5.886 ( 4.503 6.421 0.357) 7.851 6.125 ( -7.759 -0.396 3.265) 8.427 6.249 ( 5.110 1.703 -3.875) 6.635 6.499 ( -8.332 -4.390 0.862) 9.457 6.756 ( 5.973 0.257 -1.130) 6.084 6.855 ( 2.460 -1.839 1.274) 3.325 7.453 ( 0.229 -0.360 1.851) 1.899 7.482 ( -0.548 0.380 1.920) 2.032 7.556 ( 0.502 -1.064 -2.039) 2.354 7.614 ( 0.950 0.766 -1.613) 2.022 7.856 ( 0.652 -1.567 -0.423) 1.749 7.880 ( 0.592 -0.310 0.130) 0.681 ======================= Grid point 135 (61/114) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -3.093 -1.682 9.461) 10.095 0.942 ( -0.142 4.646 4.944) 6.786 1.143 ( 6.711 -0.439 -1.594) 6.912 1.246 ( 2.188 1.257 -1.470) 2.920 1.306 ( -0.231 2.630 1.826) 3.210 1.436 ( -1.658 -1.495 0.570) 2.304 1.498 ( 3.152 -0.025 1.948) 3.705 1.556 ( 2.642 -1.618 -0.837) 3.209 1.697 ( -1.761 -2.467 -2.268) 3.786 1.753 ( -3.472 -1.642 -0.857) 3.935 1.824 ( 1.729 -2.623 -2.467) 3.994 1.933 ( 1.058 1.726 1.305) 2.409 2.182 ( 0.598 8.172 -1.224) 8.284 2.300 ( -0.135 -2.877 2.298) 3.684 2.646 ( 7.408 -11.679 3.350) 14.230 3.068 ( 5.986 -6.864 -2.752) 9.514 3.211 ( 3.374 -1.205 -0.894) 3.692 3.298 ( 1.244 -0.141 -1.011) 1.609 3.517 ( 1.421 -1.249 -1.185) 2.232 3.597 ( 0.794 -0.331 -0.339) 0.925 3.719 ( 2.258 -3.984 -0.752) 4.641 3.798 ( 2.450 0.351 0.084) 2.477 4.661 ( -6.065 4.131 2.442) 7.734 4.742 ( -7.523 5.548 -3.746) 10.070 5.875 ( 3.303 3.913 0.238) 5.127 6.050 ( -4.074 -0.923 1.854) 4.570 6.267 ( 0.928 1.706 -1.471) 2.436 6.454 ( -3.584 -2.588 -0.372) 4.436 6.833 ( 3.749 -0.606 -0.875) 3.897 6.900 ( 0.718 -0.916 1.350) 1.782 7.465 ( 0.361 0.138 1.354) 1.408 7.480 ( -0.416 -0.186 1.629) 1.692 7.569 ( 0.287 -0.699 -1.680) 1.842 7.609 ( 0.597 0.964 -1.432) 1.826 7.873 ( 0.187 -0.016 0.136) 0.232 7.902 ( 0.844 -1.221 -0.461) 1.555 ======================= Grid point 136 (62/114) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -3.800 -3.004 6.490) 8.098 0.906 ( -0.902 3.109 10.363) 10.857 1.195 ( 0.003 0.356 -1.332) 1.379 1.214 ( -0.885 1.801 -1.283) 2.382 1.273 ( -2.355 1.183 0.740) 2.737 1.442 ( -0.324 -2.308 -1.769) 2.926 1.552 ( 2.406 0.573 1.426) 2.855 1.590 ( 1.102 1.569 2.061) 2.815 1.664 ( -4.530 -1.167 -0.026) 4.678 1.730 ( -1.046 -1.424 -2.188) 2.812 1.889 ( 1.450 -2.953 -1.769) 3.735 1.947 ( 3.232 1.761 -0.036) 3.681 2.077 ( 0.147 6.349 -0.819) 6.403 2.325 ( -0.690 -0.962 1.195) 1.682 2.843 ( 1.312 -4.778 -0.964) 5.048 3.167 ( 0.345 -0.042 -1.251) 1.299 3.250 ( -0.160 1.712 -0.251) 1.738 3.285 ( 0.066 0.928 -0.250) 0.963 3.558 ( 0.961 0.161 -1.511) 1.798 3.590 ( -0.098 -0.564 0.853) 1.028 3.784 ( 1.689 1.149 -0.869) 2.220 3.801 ( -0.831 -1.974 -0.060) 2.142 4.495 ( -4.097 4.771 4.141) 7.530 4.706 ( 3.265 -4.045 -5.024) 7.230 5.881 ( -1.958 -2.870 0.329) 3.490 6.042 ( 4.003 2.461 0.238) 4.705 6.228 ( -5.176 -1.393 1.108) 5.474 6.456 ( 2.909 1.337 -1.538) 3.551 6.861 ( -0.618 0.218 -0.385) 0.760 6.922 ( 0.486 -0.773 0.800) 1.214 7.467 ( 0.339 0.911 1.220) 1.560 7.484 ( -0.511 -0.776 1.409) 1.687 7.569 ( 0.031 0.360 -1.357) 1.404 7.602 ( 0.365 0.325 -1.353) 1.439 7.869 ( -0.066 0.678 0.508) 0.850 7.922 ( 0.327 -0.529 -0.852) 1.055 ======================= Grid point 137 (63/114) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -5.063 -3.034 6.909) 9.087 0.900 ( -0.405 1.101 9.181) 9.256 1.154 ( -6.293 -2.040 2.146) 6.955 1.163 ( -2.907 2.326 0.324) 3.738 1.210 ( -2.862 0.606 -0.063) 2.927 1.471 ( 0.904 -1.658 -2.448) 3.092 1.548 ( -2.693 0.558 1.760) 3.265 1.559 ( -0.662 2.334 1.164) 2.691 1.628 ( -2.374 -0.994 -0.527) 2.627 1.725 ( 0.571 1.315 -1.140) 1.832 1.921 ( 0.366 1.576 -0.233) 1.635 1.953 ( 3.863 2.026 -3.184) 5.400 2.064 ( 1.828 -1.261 1.663) 2.775 2.315 ( -1.164 0.631 0.706) 1.500 2.765 ( -9.555 7.926 3.225) 12.827 3.047 ( -3.977 8.307 -5.499) 10.726 3.200 ( -3.457 0.237 -1.020) 3.612 3.268 ( -1.066 2.449 1.004) 2.853 3.529 ( -1.241 1.307 -0.778) 1.963 3.608 ( -0.218 -0.546 -0.452) 0.742 3.723 ( -2.255 4.657 -1.661) 5.434 3.832 ( -1.257 -2.537 -0.349) 2.853 4.528 ( 7.904 -3.098 2.759) 8.926 4.849 ( 6.458 -6.642 -3.392) 9.865 5.893 ( -4.155 -5.937 -0.327) 7.254 6.102 ( 4.991 0.578 1.019) 5.126 6.172 ( -3.400 -1.107 0.673) 3.639 6.488 ( 5.785 3.221 -1.353) 6.758 6.812 ( -3.999 1.381 0.101) 4.232 6.931 ( -0.982 -0.476 0.010) 1.091 7.458 ( -0.119 1.446 1.583) 2.147 7.493 ( -0.550 -1.039 1.532) 1.931 7.555 ( -0.066 0.914 -1.181) 1.495 7.602 ( 0.328 -0.085 -1.604) 1.639 7.860 ( 0.058 0.842 0.246) 0.879 7.918 ( -0.545 0.538 -0.671) 1.018 ======================= Grid point 138 (64/114) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -5.648 -1.361 9.692) 11.299 0.880 ( -6.360 1.462 11.577) 13.289 1.053 ( -7.982 -0.056 2.061) 8.244 1.083 ( -3.071 -0.025 -3.119) 4.377 1.235 ( 1.371 -3.653 1.639) 4.232 1.465 ( -1.342 1.701 0.012) 2.166 1.506 ( -1.660 0.892 0.306) 1.909 1.547 ( -0.481 -0.131 2.196) 2.252 1.594 ( -2.797 -1.823 -1.943) 3.863 1.714 ( 1.553 2.327 -1.841) 3.349 1.896 ( -0.890 1.025 2.529) 2.870 1.981 ( 2.664 0.973 -0.994) 3.005 2.122 ( 1.652 -0.655 0.936) 2.008 2.283 ( -0.831 1.662 0.349) 1.891 2.454 ( -10.343 12.283 7.560) 17.748 2.866 ( -2.844 7.327 -9.289) 12.168 3.111 ( -6.101 1.588 -1.008) 6.384 3.198 ( -3.543 2.759 0.995) 4.600 3.496 ( -1.181 0.466 -0.079) 1.272 3.587 ( -1.828 1.435 -0.945) 2.509 3.614 ( -1.277 5.352 -2.860) 6.201 3.815 ( -3.210 -0.514 -1.459) 3.564 4.752 ( 10.434 -5.025 2.231) 11.794 5.027 ( 6.885 -6.148 -3.092) 9.735 5.917 ( -1.579 -4.619 -0.999) 4.983 6.076 ( -8.763 -3.382 3.844) 10.149 6.260 ( 10.716 -0.264 -2.498) 11.007 6.533 ( 6.274 3.443 -0.553) 7.178 6.713 ( -6.103 1.796 0.459) 6.379 6.897 ( -3.488 0.476 -0.558) 3.565 7.439 ( -0.428 1.369 2.128) 2.566 7.505 ( -0.589 -1.243 1.848) 2.303 7.539 ( 0.070 0.890 -1.107) 1.422 7.602 ( 0.393 -0.001 -2.072) 2.109 7.853 ( 0.355 0.634 -0.309) 0.790 7.890 ( -1.252 1.234 -0.215) 1.771 ======================= Grid point 139 (65/114) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -10.092 1.210 13.059) 16.549 0.772 ( -6.686 -2.241 15.386) 16.925 0.944 ( -5.446 0.384 0.682) 5.502 1.083 ( 2.487 0.081 -1.433) 2.871 1.310 ( 2.079 -2.177 0.697) 3.090 1.402 ( -5.479 2.469 8.503) 10.413 1.465 ( -1.805 -0.146 -0.603) 1.908 1.541 ( 0.043 0.708 -2.325) 2.431 1.586 ( -1.643 -1.620 -2.356) 3.298 1.681 ( 0.200 2.717 -0.768) 2.830 1.908 ( 0.601 -1.719 6.183) 6.445 2.009 ( 1.836 -0.379 -0.678) 1.994 2.068 ( -1.320 6.054 1.430) 6.359 2.266 ( -2.505 1.120 2.976) 4.048 2.326 ( 3.448 -0.056 -0.829) 3.547 2.717 ( -1.389 4.997 -10.168) 11.414 2.995 ( -3.821 2.487 0.973) 4.662 3.111 ( -3.721 1.756 0.219) 4.120 3.475 ( -1.426 -0.032 -0.607) 1.550 3.526 ( -1.408 2.575 -1.406) 3.255 3.540 ( 0.993 3.432 -1.572) 3.903 3.749 ( -4.550 0.294 -2.150) 5.041 4.932 ( 4.988 -2.218 4.024) 6.782 5.191 ( 6.222 -4.425 -5.089) 9.175 5.958 ( -1.247 -3.307 0.615) 3.588 6.004 ( -3.333 -0.608 0.816) 3.485 6.429 ( 9.311 -2.573 -2.654) 10.018 6.561 ( -3.533 0.713 2.407) 4.334 6.611 ( 1.629 3.305 -0.662) 3.744 6.809 ( -6.131 1.255 -0.634) 6.290 7.427 ( -0.296 0.680 2.374) 2.487 7.517 ( -1.060 -1.143 2.193) 2.690 7.529 ( 0.652 0.646 -1.555) 1.805 7.600 ( 0.494 0.174 -2.259) 2.318 7.850 ( -0.538 0.556 -0.111) 0.782 7.855 ( -0.251 0.788 -0.390) 0.914 ======================= Grid point 141 (66/114) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 6.464 -0.000 7.907) 10.213 0.938 ( 11.405 -0.000 5.748) 12.772 1.110 ( -1.747 0.000 3.182) 3.630 1.197 ( 7.573 -0.000 0.766) 7.611 1.349 ( -0.360 0.000 3.524) 3.542 1.391 ( 3.918 -0.000 -1.170) 4.089 1.483 ( -0.051 0.000 0.055) 0.075 1.553 ( -1.035 0.000 -0.403) 1.111 1.586 ( 2.410 -0.000 2.068) 3.176 1.705 ( 0.563 -0.000 -4.983) 5.015 1.898 ( -1.538 0.000 -0.278) 1.563 1.907 ( -4.251 0.000 3.695) 5.633 2.144 ( 8.069 -0.000 10.362) 13.133 2.218 ( 0.800 -0.000 1.914) 2.074 2.448 ( 0.193 -0.000 0.299) 0.356 2.705 ( 8.052 -0.000 -11.950) 14.409 3.109 ( 4.938 -0.000 -1.383) 5.128 3.258 ( 6.709 -0.000 -5.329) 8.568 3.488 ( 2.514 -0.000 -0.312) 2.533 3.518 ( 1.843 -0.000 -3.995) 4.399 3.553 ( 0.335 -0.000 -1.182) 1.229 3.718 ( 5.940 -0.000 3.006) 6.657 4.893 ( -7.339 0.000 5.168) 8.976 5.035 ( -10.234 0.000 -5.816) 11.771 5.990 ( 5.442 -0.000 0.165) 5.444 6.110 ( -11.985 0.000 4.475) 12.793 6.287 ( 8.526 -0.000 -4.223) 9.514 6.414 ( -10.098 0.000 0.370) 10.104 6.779 ( 5.510 -0.000 -1.954) 5.846 6.813 ( 3.412 -0.000 2.418) 4.182 7.448 ( 0.470 -0.000 1.831) 1.891 7.494 ( -0.401 0.000 2.160) 2.197 7.537 ( 0.547 -0.000 -2.383) 2.445 7.625 ( 1.127 -0.000 -1.366) 1.771 7.831 ( 1.034 -0.000 -0.167) 1.047 7.877 ( 0.737 -0.000 -0.096) 0.743 ======================= Grid point 142 (67/114) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 7.903 3.176 4.895) 9.824 1.080 ( 0.994 2.370 1.364) 2.909 1.108 ( 7.055 0.156 0.898) 7.113 1.283 ( 2.414 0.393 0.452) 2.488 1.353 ( 0.783 0.997 2.806) 3.079 1.428 ( -0.466 0.710 4.276) 4.359 1.482 ( 1.425 -1.035 -4.214) 4.568 1.531 ( 1.391 0.784 -0.392) 1.644 1.645 ( 1.677 -1.464 0.000) 2.226 1.701 ( -0.073 -1.642 -4.311) 4.614 1.830 ( -0.772 2.719 0.480) 2.867 1.937 ( -0.875 -3.108 1.120) 3.417 2.227 ( 1.232 -0.620 4.086) 4.312 2.376 ( 12.212 -2.117 5.046) 13.382 2.412 ( -0.835 2.227 4.004) 4.657 2.862 ( 9.389 -6.723 -7.699) 13.879 3.192 ( 5.475 -0.228 -0.708) 5.525 3.306 ( 2.822 0.767 -4.072) 5.013 3.514 ( 1.685 0.455 -2.513) 3.059 3.550 ( 3.151 -2.128 -1.108) 3.961 3.618 ( 3.970 -2.657 -1.619) 5.044 3.816 ( 5.781 0.490 2.267) 6.229 4.759 ( -8.757 3.085 3.194) 9.818 4.845 ( -11.421 1.206 -4.415) 12.304 5.937 ( -9.859 1.158 3.272) 10.453 6.070 ( 4.602 1.206 0.634) 4.800 6.269 ( -8.335 -0.981 -0.296) 8.397 6.402 ( 5.949 -0.871 -2.980) 6.711 6.835 ( 3.744 0.646 -0.905) 3.905 6.873 ( 1.805 -1.035 1.946) 2.849 7.460 ( 0.383 -0.121 1.246) 1.309 7.496 ( 0.486 0.804 1.772) 2.006 7.545 ( 0.581 -0.856 -2.028) 2.276 7.631 ( 0.641 0.522 -1.215) 1.469 7.857 ( 1.863 -0.658 -0.793) 2.129 7.889 ( 0.654 -0.039 0.427) 0.782 ======================= Grid point 143 (68/114) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 3.133 7.329 4.435) 9.121 1.050 ( 2.672 5.813 3.559) 7.321 1.184 ( 1.245 -0.930 -1.767) 2.354 1.254 ( -3.034 1.209 -1.354) 3.535 1.352 ( 0.555 3.152 3.104) 4.458 1.400 ( -1.074 1.065 2.021) 2.524 1.527 ( 0.879 -2.677 -1.345) 3.122 1.565 ( -0.158 -2.318 -0.873) 2.482 1.674 ( 2.158 1.570 -0.096) 2.671 1.714 ( 1.813 -0.073 -0.604) 1.913 1.832 ( 3.173 -1.074 -3.370) 4.752 1.956 ( 0.012 -0.875 1.053) 1.370 2.253 ( -1.443 -0.564 1.161) 1.936 2.331 ( 1.237 6.478 1.246) 6.712 2.669 ( 11.542 -6.387 4.522) 13.945 3.067 ( 6.517 -6.411 -2.491) 9.475 3.263 ( 3.734 0.274 -0.647) 3.799 3.313 ( 1.374 0.820 -2.016) 2.574 3.535 ( 2.464 0.122 -2.096) 3.238 3.613 ( 2.201 0.014 -0.243) 2.215 3.713 ( 4.138 -2.891 -1.831) 5.369 3.875 ( 3.484 2.908 1.364) 4.738 4.603 ( -8.851 2.287 4.611) 10.239 4.650 ( -7.628 0.413 -5.966) 9.692 5.807 ( -8.218 -1.632 1.356) 8.487 6.084 ( -5.361 -1.776 3.292) 6.536 6.204 ( 2.187 1.547 -2.355) 3.567 6.484 ( 5.586 0.587 -1.888) 5.926 6.868 ( 1.287 0.313 -0.574) 1.444 6.904 ( 0.454 -0.550 1.737) 1.878 7.469 ( 0.073 -0.141 1.130) 1.142 7.499 ( 1.129 1.158 0.921) 1.860 7.559 ( 0.496 -0.801 -1.515) 1.784 7.623 ( 0.122 0.900 -1.192) 1.498 7.884 ( 0.979 0.329 -0.067) 1.035 7.906 ( 1.345 -0.532 -0.409) 1.503 ======================= Grid point 144 (69/114) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.324 5.475 4.709) 7.229 1.023 ( 2.489 6.974 5.169) 9.030 1.130 ( -7.124 0.108 -0.650) 7.154 1.209 ( -0.976 0.838 -2.485) 2.798 1.298 ( -0.351 5.681 3.648) 6.761 1.412 ( 1.303 -1.566 -0.837) 2.203 1.534 ( -4.432 -2.261 1.668) 5.247 1.564 ( -1.439 -1.035 -2.757) 3.277 1.664 ( 0.150 2.257 1.424) 2.673 1.763 ( 5.015 2.025 -0.475) 5.429 1.898 ( 3.771 -1.270 -2.215) 4.554 1.985 ( 1.475 -1.448 1.196) 2.388 2.177 ( -0.605 7.136 -1.161) 7.255 2.310 ( -0.875 -0.403 1.334) 1.645 2.861 ( 5.659 0.460 0.454) 5.696 3.170 ( 1.499 -0.431 -0.868) 1.785 3.253 ( -1.722 2.473 -1.231) 3.256 3.337 ( 2.497 2.306 0.087) 3.400 3.566 ( 1.032 -0.573 -2.009) 2.330 3.604 ( -0.088 2.525 0.698) 2.621 3.777 ( 0.969 -0.319 -0.685) 1.229 3.853 ( 1.313 4.541 -0.173) 4.730 4.483 ( -3.221 -0.420 4.268) 5.363 4.643 ( 0.933 -7.699 -5.124) 9.296 5.746 ( -5.202 -4.390 -0.850) 6.860 6.011 ( -10.949 -5.462 4.065) 12.893 6.247 ( 8.607 4.401 -2.348) 9.949 6.546 ( 4.824 1.250 -0.623) 5.022 6.853 ( -1.679 1.360 -0.058) 2.161 6.917 ( -0.452 -0.512 0.828) 1.074 7.475 ( -0.184 -0.236 1.399) 1.430 7.501 ( 1.066 1.621 0.744) 2.078 7.568 ( 0.333 -0.238 -1.512) 1.566 7.607 ( -0.049 0.747 -1.382) 1.572 7.884 ( 0.301 0.917 0.618) 1.146 7.928 ( 1.083 0.153 -1.131) 1.574 ======================= Grid point 145 (70/114) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.399 2.611 4.286) 5.035 0.950 ( -4.007 5.650 4.264) 8.134 1.033 ( -5.011 -1.410 1.805) 5.510 1.144 ( -3.153 3.207 -2.476) 5.134 1.247 ( 2.499 5.293 4.008) 7.094 1.457 ( 1.262 -2.132 -1.323) 2.809 1.494 ( -3.629 -0.706 2.164) 4.284 1.541 ( -1.255 -0.941 -3.120) 3.492 1.628 ( -1.459 2.943 3.257) 4.626 1.782 ( 2.859 3.542 -0.986) 4.657 1.952 ( 1.999 0.243 -0.259) 2.030 2.019 ( 1.193 1.797 -0.463) 2.206 2.103 ( 1.942 2.021 -0.395) 2.831 2.296 ( -2.317 -0.670 0.284) 2.428 2.799 ( -4.040 11.339 3.431) 12.517 3.111 ( -0.046 9.318 -5.105) 10.625 3.180 ( -1.759 2.905 0.287) 3.408 3.286 ( -2.966 3.926 1.172) 5.058 3.518 ( -2.357 1.699 -1.242) 3.160 3.611 ( 0.612 -0.369 -0.413) 0.826 3.735 ( -2.645 3.562 0.923) 4.532 3.832 ( 1.884 2.472 -2.696) 4.114 4.580 ( 6.734 -6.975 1.771) 9.856 4.796 ( 3.190 -10.645 -2.698) 11.435 5.763 ( -1.012 -6.016 -2.748) 6.691 5.938 ( -10.807 -6.486 4.340) 13.330 6.322 ( 9.479 3.989 -1.943) 10.466 6.591 ( 2.904 1.214 0.726) 3.230 6.787 ( -2.659 2.983 -0.480) 4.024 6.903 ( -2.241 -0.027 0.400) 2.276 7.480 ( -0.544 -0.493 1.957) 2.090 7.489 ( 0.288 2.182 1.357) 2.585 7.567 ( 0.641 0.742 -1.823) 2.070 7.597 ( 0.024 -0.065 -1.881) 1.882 7.876 ( 0.225 1.044 0.425) 1.149 7.924 ( 0.130 1.210 -0.986) 1.566 ======================= Grid point 146 (71/114) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -1.306 1.439 5.599) 5.926 0.803 ( -6.344 5.438 7.720) 11.376 0.968 ( -6.303 0.793 0.553) 6.377 1.094 ( 2.711 0.345 -3.404) 4.366 1.260 ( 3.788 1.903 3.905) 5.763 1.461 ( -2.272 -0.046 3.385) 4.077 1.479 ( -0.491 -0.090 -2.037) 2.097 1.529 ( -2.892 -0.039 -0.921) 3.035 1.583 ( 1.636 1.932 2.193) 3.349 1.761 ( 1.161 3.431 -2.825) 4.593 1.932 ( -0.145 3.297 2.419) 4.092 2.003 ( -0.587 0.163 0.408) 0.733 2.157 ( 3.687 -0.514 -0.222) 3.729 2.264 ( -2.756 -0.812 0.061) 2.873 2.531 ( -6.918 14.858 7.885) 18.188 2.949 ( 0.668 11.345 -8.788) 14.366 3.107 ( -0.528 5.382 0.580) 5.438 3.184 ( -3.672 3.303 0.872) 5.015 3.477 ( -1.625 0.078 0.688) 1.766 3.606 ( 0.231 1.426 -2.623) 2.995 3.647 ( -1.531 4.387 0.328) 4.658 3.795 ( -0.490 3.568 -3.425) 4.970 4.800 ( 5.733 -7.585 1.963) 9.709 4.980 ( 3.455 -10.731 -3.296) 11.745 5.840 ( -0.873 -5.336 -0.419) 5.423 5.901 ( -4.532 -6.850 0.935) 8.267 6.416 ( 8.958 2.092 -1.377) 9.302 6.577 ( -4.436 0.956 1.548) 4.795 6.724 ( 2.244 4.023 -0.733) 4.664 6.847 ( -4.332 1.224 0.176) 4.505 7.463 ( -0.561 1.807 2.118) 2.840 7.487 ( -0.552 -0.579 2.380) 2.511 7.558 ( 0.882 1.310 -1.936) 2.498 7.597 ( 0.256 -0.455 -2.400) 2.456 7.868 ( 0.361 0.874 -0.054) 0.947 7.896 ( -0.621 1.918 -0.535) 2.086 ======================= Grid point 147 (72/114) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.928 3.796 8.151) 9.039 0.764 ( -2.953 3.661 12.600) 13.449 0.922 ( 2.893 -1.163 -0.661) 3.187 1.133 ( 1.100 -1.181 -1.328) 2.090 1.316 ( 2.719 -0.130 2.887) 3.968 1.396 ( -4.146 4.201 3.122) 6.678 1.455 ( -0.369 -0.101 5.347) 5.361 1.511 ( -0.953 -2.133 -2.157) 3.180 1.602 ( 3.207 2.629 -4.045) 5.793 1.713 ( 0.356 2.500 -2.551) 3.590 1.921 ( -0.078 0.310 4.134) 4.146 1.992 ( -2.229 -1.396 1.015) 2.819 2.153 ( 0.276 7.006 3.746) 7.949 2.255 ( -1.689 0.308 1.871) 2.539 2.353 ( -0.530 1.677 1.318) 2.197 2.794 ( 2.164 9.914 -9.863) 14.151 3.054 ( 2.484 3.829 1.124) 4.700 3.111 ( 0.592 3.683 -0.858) 3.827 3.461 ( -0.541 0.490 1.203) 1.408 3.566 ( 0.560 3.558 -3.419) 4.966 3.597 ( 1.240 2.261 0.298) 2.596 3.708 ( -2.270 4.089 -3.307) 5.728 4.926 ( -1.109 -5.145 3.952) 6.582 5.144 ( 1.341 -8.217 -5.469) 9.961 5.849 ( -4.103 -5.119 3.418) 7.398 6.011 ( 6.525 -4.248 -4.053) 8.777 6.439 ( -8.519 1.228 2.552) 8.978 6.545 ( 7.370 -0.127 -1.886) 7.608 6.724 ( -1.316 2.247 0.771) 2.716 6.748 ( -0.612 3.659 -0.163) 3.713 7.442 ( -0.338 1.120 2.359) 2.633 7.493 ( -0.952 -0.803 2.382) 2.688 7.549 ( 0.892 1.136 -1.973) 2.446 7.600 ( 0.609 -0.312 -2.338) 2.436 7.856 ( -0.504 1.915 -0.023) 1.981 7.866 ( 0.371 0.533 -0.452) 0.791 ======================= Grid point 150 (73/114) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 8.616 -0.000 -1.267) 8.709 1.101 ( 0.046 -0.000 -0.120) 0.129 1.187 ( 1.930 -0.000 0.019) 1.930 1.273 ( -3.600 0.000 0.787) 3.685 1.407 ( 3.698 -0.000 3.145) 4.854 1.438 ( -3.063 0.000 -1.633) 3.471 1.452 ( 0.625 -0.000 2.568) 2.643 1.559 ( 1.856 -0.000 -3.073) 3.589 1.696 ( 3.527 -0.000 -3.780) 5.170 1.703 ( 5.737 -0.000 -0.378) 5.750 1.872 ( -0.478 0.000 4.553) 4.578 1.884 ( 0.067 -0.000 -1.506) 1.508 2.220 ( -1.404 0.000 0.721) 1.578 2.420 ( -1.745 0.000 8.556) 8.732 2.617 ( 16.011 -0.000 4.571) 16.651 2.935 ( 9.215 -0.000 -5.683) 10.826 3.277 ( 5.213 -0.000 0.502) 5.237 3.322 ( 0.590 -0.000 -3.890) 3.935 3.556 ( 5.192 -0.000 -5.378) 7.475 3.585 ( 3.504 -0.000 0.063) 3.504 3.673 ( 5.193 -0.000 -0.251) 5.199 3.914 ( 5.465 -0.000 1.524) 5.674 4.642 ( -11.317 0.000 5.734) 12.686 4.656 ( -11.018 0.000 -7.352) 13.246 5.795 ( -9.523 0.000 2.004) 9.731 6.032 ( -11.489 0.000 3.403) 11.982 6.243 ( 6.945 -0.000 -2.581) 7.409 6.490 ( 6.016 -0.000 -2.258) 6.426 6.874 ( 1.278 -0.000 -0.550) 1.392 6.895 ( 0.871 -0.000 2.267) 2.429 7.469 ( 0.313 -0.000 0.973) 1.023 7.523 ( 1.289 -0.000 1.376) 1.886 7.541 ( 0.741 -0.000 -2.184) 2.307 7.637 ( 0.053 -0.000 -1.063) 1.064 7.887 ( 2.793 -0.000 -1.449) 3.146 7.900 ( 0.496 -0.000 0.893) 1.021 ======================= Grid point 151 (74/114) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -1.919 5.712 1.567) 6.226 1.135 ( -0.653 0.303 -1.607) 1.760 1.171 ( -1.112 3.043 -0.551) 3.286 1.213 ( -1.092 -0.341 -2.391) 2.651 1.391 ( -4.867 -2.320 1.381) 5.566 1.452 ( 3.786 3.939 1.616) 5.698 1.479 ( 2.134 0.161 2.143) 3.029 1.551 ( -0.454 0.813 -3.667) 3.784 1.743 ( 3.443 3.692 0.551) 5.078 1.804 ( 7.393 0.130 -0.303) 7.401 1.863 ( 3.629 -0.451 -3.108) 4.799 1.926 ( -0.355 -2.996 2.058) 3.652 2.210 ( -1.754 -1.769 0.230) 2.501 2.391 ( -2.622 3.091 5.640) 6.945 2.862 ( 14.770 1.011 3.096) 15.125 3.083 ( 6.403 -4.452 -1.674) 7.976 3.301 ( 0.457 1.687 -1.533) 2.325 3.358 ( 3.935 -0.816 0.171) 4.022 3.590 ( 3.401 3.065 -3.046) 5.499 3.658 ( 3.886 -0.316 -1.536) 4.191 3.757 ( 5.061 -0.851 -0.512) 5.157 3.972 ( 3.363 2.983 0.749) 4.558 4.479 ( -11.707 -0.183 6.372) 13.331 4.496 ( -7.111 -2.658 -7.802) 10.886 5.679 ( -6.296 -0.740 -0.577) 6.365 5.875 ( -13.000 -3.621 3.613) 13.970 6.343 ( 8.473 2.174 -1.886) 8.949 6.563 ( 4.494 0.191 -0.857) 4.579 6.876 ( -0.663 0.406 0.293) 0.830 6.906 ( -0.364 -0.237 1.427) 1.492 7.475 ( 0.185 0.116 0.947) 0.972 7.537 ( 1.487 0.915 -0.290) 1.770 7.554 ( 0.669 -0.581 -1.042) 1.368 7.627 ( -0.292 0.487 -1.102) 1.240 7.905 ( 0.427 0.541 0.982) 1.200 7.927 ( 2.496 -0.160 -1.640) 2.991 ======================= Grid point 152 (75/114) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -1.855 5.440 3.496) 6.728 1.017 ( -7.455 1.070 -0.685) 7.563 1.125 ( -1.218 5.094 -0.455) 5.257 1.196 ( -0.753 0.739 -2.641) 2.844 1.377 ( -1.914 -3.173 1.340) 3.940 1.448 ( 2.839 5.070 -0.573) 5.839 1.490 ( 0.703 2.364 2.141) 3.266 1.524 ( -0.200 -0.083 -3.127) 3.134 1.717 ( 1.022 4.571 3.004) 5.564 1.872 ( 3.619 2.129 0.345) 4.213 1.932 ( 2.443 -0.866 0.193) 2.599 2.001 ( 5.973 -1.875 -1.167) 6.369 2.199 ( -1.915 -0.198 -1.329) 2.340 2.303 ( -3.545 4.016 2.760) 6.026 3.010 ( 7.022 4.638 1.442) 8.538 3.203 ( 4.438 -1.292 -0.368) 4.637 3.278 ( 0.984 2.781 -0.231) 2.959 3.404 ( 1.389 3.135 0.506) 3.466 3.565 ( -0.440 1.489 -2.443) 2.895 3.651 ( -0.563 4.938 -1.115) 5.093 3.816 ( 2.531 1.916 -0.185) 3.180 3.931 ( 0.107 4.980 0.287) 4.990 4.408 ( -3.057 -5.850 3.837) 7.635 4.505 ( -0.638 -9.988 -5.272) 11.312 5.634 ( -1.927 -3.139 -2.870) 4.669 5.762 ( -12.106 -6.014 4.011) 14.100 6.428 ( 8.482 3.386 -1.578) 9.268 6.612 ( 2.284 0.462 0.806) 2.465 6.845 ( -1.823 1.320 0.382) 2.283 6.899 ( -1.399 -0.191 0.546) 1.514 7.477 ( -0.076 0.186 1.186) 1.203 7.543 ( 1.189 1.530 0.050) 1.938 7.563 ( 0.318 -0.489 -1.508) 1.617 7.611 ( -0.143 0.707 -1.357) 1.537 7.902 ( 0.033 0.812 1.154) 1.411 7.950 ( 1.701 0.711 -1.797) 2.575 ======================= Grid point 153 (76/114) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -1.440 3.880 1.098) 4.282 0.942 ( -3.502 -1.374 1.139) 3.931 1.002 ( -3.018 7.225 2.105) 8.108 1.153 ( -0.455 2.783 -2.491) 3.763 1.398 ( 1.756 6.264 -0.109) 6.506 1.409 ( -1.233 -3.529 0.484) 3.770 1.467 ( -1.341 0.135 -0.328) 1.388 1.534 ( 2.895 0.679 -2.445) 3.849 1.682 ( 0.934 5.047 5.334) 7.402 1.870 ( 1.341 3.342 0.010) 3.601 1.968 ( 0.572 -0.294 1.712) 1.828 2.080 ( 2.648 3.749 -1.392) 4.796 2.152 ( 1.537 1.923 -0.817) 2.594 2.231 ( -3.505 -1.149 -0.628) 3.741 2.942 ( -1.362 13.318 4.729) 14.199 3.203 ( -1.590 4.858 0.397) 5.127 3.273 ( 3.542 5.792 -0.382) 6.800 3.304 ( -0.656 7.438 -0.744) 7.504 3.494 ( -3.850 2.522 -2.185) 5.095 3.591 ( -1.370 -0.938 -1.107) 1.996 3.783 ( 0.287 5.132 1.609) 5.385 3.896 ( 1.675 3.229 -2.726) 4.546 4.552 ( 4.314 -10.575 0.634) 11.438 4.657 ( 0.768 -12.716 -2.461) 12.975 5.691 ( -1.790 -7.245 -0.742) 7.500 5.695 ( -5.090 -5.573 0.729) 7.583 6.502 ( 8.114 3.559 -1.306) 8.956 6.609 ( -2.535 1.187 1.888) 3.376 6.803 ( -0.608 1.814 0.350) 1.945 6.871 ( -1.995 0.650 -0.141) 2.103 7.475 ( -0.499 0.127 1.732) 1.807 7.527 ( 0.071 2.267 1.095) 2.519 7.572 ( 0.627 -0.643 -2.340) 2.507 7.597 ( 0.211 0.851 -1.697) 1.910 7.893 ( -0.152 0.901 0.918) 1.295 7.946 ( 0.666 1.724 -1.526) 2.397 ======================= Grid point 154 (77/114) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.924 3.011 2.532) 4.041 0.888 ( 2.109 3.724 -0.988) 4.392 0.929 ( -0.625 2.752 4.249) 5.101 1.111 ( 0.533 1.814 -3.502) 3.980 1.344 ( -1.022 2.510 2.179) 3.478 1.434 ( -0.867 -1.969 1.557) 2.656 1.458 ( -0.376 -1.377 -2.429) 2.818 1.547 ( 2.070 4.236 -1.338) 4.901 1.654 ( 2.302 3.426 4.225) 5.906 1.828 ( 0.646 4.952 -2.564) 5.614 1.967 ( -0.846 0.891 3.181) 3.410 1.997 ( -2.695 3.805 0.203) 4.667 2.180 ( -2.049 -3.024 0.288) 3.664 2.234 ( 4.430 0.880 -2.326) 5.080 2.685 ( -4.989 18.099 9.503) 21.041 3.081 ( -0.138 9.239 -3.500) 9.880 3.172 ( -2.848 4.342 1.019) 5.291 3.256 ( 5.406 8.298 -3.820) 10.615 3.457 ( -0.614 -0.939 2.237) 2.503 3.583 ( -0.836 -1.137 -2.976) 3.294 3.718 ( 0.337 5.775 1.639) 6.013 3.847 ( 0.310 4.925 -4.016) 6.362 4.731 ( -0.250 -8.937 1.467) 9.060 4.845 ( 1.777 -13.609 -3.675) 14.208 5.677 ( -6.020 -7.326 3.588) 10.139 5.847 ( 7.072 -6.978 -3.965) 10.697 6.502 ( -6.792 2.889 1.818) 7.601 6.583 ( 7.233 2.494 -1.724) 7.843 6.769 ( -3.463 1.093 1.995) 4.143 6.834 ( 1.303 2.521 -0.869) 2.968 7.468 ( -0.945 0.338 2.214) 2.431 7.501 ( -0.238 1.752 1.728) 2.473 7.581 ( 0.931 0.638 -2.327) 2.587 7.585 ( 0.166 -0.250 -2.122) 2.143 7.882 ( -0.132 0.688 0.479) 0.848 7.919 ( 0.047 2.435 -1.027) 2.643 ======================= Grid point 155 (78/114) ======================= q-point: (-0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 5.934 1.815 2.986) 6.886 0.845 ( 0.386 7.550 6.475) 9.953 0.985 ( 5.651 -1.404 0.067) 5.823 1.091 ( 0.059 -0.655 -1.279) 1.438 1.321 ( -1.697 -1.148 2.641) 3.342 1.446 ( -1.533 -0.339 5.060) 5.298 1.470 ( 0.094 -1.865 -2.450) 3.081 1.494 ( 3.304 6.442 -1.363) 7.367 1.680 ( 3.457 1.849 -1.805) 4.316 1.758 ( 1.072 4.484 -3.878) 6.024 1.928 ( -4.612 -0.468 2.230) 5.144 1.937 ( -1.434 1.753 2.906) 3.684 2.193 ( -1.754 -3.151 0.830) 3.700 2.279 ( 2.987 1.562 -0.513) 3.410 2.447 ( 0.131 13.890 8.228) 16.145 2.951 ( 3.056 10.368 -6.604) 12.666 3.121 ( 1.755 2.640 0.942) 3.307 3.224 ( 4.130 5.100 -2.364) 6.975 3.477 ( 1.293 0.269 1.610) 2.083 3.578 ( 0.312 0.210 -2.882) 2.907 3.665 ( 1.288 4.107 1.799) 4.665 3.760 ( 0.261 5.887 -4.131) 7.197 4.804 ( -4.292 -6.979 1.954) 8.423 4.988 ( -3.815 -10.260 -3.578) 11.517 5.742 ( 0.628 -7.377 1.770) 7.612 6.041 ( 7.566 -5.930 -2.534) 9.941 6.340 ( -8.754 3.225 0.877) 9.370 6.662 ( -1.180 0.708 -1.300) 1.894 6.668 ( 1.246 3.301 1.365) 3.783 6.839 ( 2.957 2.359 0.501) 3.816 7.455 ( -0.545 0.618 2.235) 2.382 7.486 ( -0.606 0.495 1.995) 2.143 7.570 ( 0.571 1.160 -2.041) 2.416 7.596 ( 0.773 -0.787 -2.183) 2.446 7.873 ( -0.158 0.659 -0.033) 0.678 7.885 ( 0.378 2.171 -0.371) 2.235 ======================= Grid point 159 (79/114) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -5.655 0.000 0.673) 5.695 1.097 ( -5.453 0.000 1.011) 5.546 1.189 ( -1.674 0.000 -2.439) 2.958 1.204 ( 2.437 -0.000 -3.093) 3.938 1.279 ( -5.249 0.000 3.228) 6.162 1.492 ( -1.786 0.000 -3.700) 4.109 1.540 ( 3.402 -0.000 2.316) 4.115 1.567 ( 1.719 -0.000 -0.293) 1.744 1.827 ( -0.084 0.000 3.449) 3.450 1.870 ( -0.229 0.000 1.589) 1.605 1.938 ( 3.844 -0.000 0.760) 3.919 1.950 ( 13.327 -0.000 -6.775) 14.950 2.174 ( -1.130 0.000 -0.369) 1.189 2.383 ( -3.724 0.000 5.184) 6.383 3.091 ( 11.328 -0.000 2.034) 11.509 3.137 ( 5.191 -0.000 -0.531) 5.218 3.322 ( 1.350 -0.000 -0.157) 1.359 3.405 ( 3.544 -0.000 0.235) 3.552 3.661 ( 1.122 -0.000 -0.383) 1.186 3.712 ( 5.311 -0.000 -4.873) 7.208 3.825 ( 4.083 -0.000 1.116) 4.233 4.046 ( 2.425 -0.000 -0.406) 2.459 4.296 ( -13.930 0.000 8.187) 16.158 4.354 ( -3.613 0.000 -9.097) 9.788 5.600 ( -2.502 0.000 -3.028) 3.928 5.666 ( -12.396 0.000 4.090) 13.053 6.477 ( 7.891 -0.000 -1.199) 7.982 6.618 ( 2.471 -0.000 0.522) 2.526 6.862 ( -1.969 0.000 1.155) 2.283 6.896 ( -0.934 0.000 0.308) 0.984 7.481 ( 0.152 -0.000 0.714) 0.730 7.550 ( 0.560 -0.000 -1.793) 1.878 7.569 ( 1.253 -0.000 0.011) 1.253 7.622 ( -0.405 0.000 -1.052) 1.127 7.914 ( -0.143 0.000 1.499) 1.505 7.960 ( 2.496 -0.000 -2.199) 3.327 ======================= Grid point 160 (80/114) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -2.323 0.100 1.645) 2.849 0.981 ( -3.838 5.021 0.608) 6.349 1.124 ( -4.286 1.565 0.767) 4.627 1.205 ( 0.632 1.588 -1.795) 2.479 1.290 ( -0.875 -4.692 0.721) 4.828 1.443 ( -2.476 -0.233 -3.186) 4.042 1.561 ( 0.080 3.054 -0.457) 3.088 1.575 ( 2.630 1.995 0.163) 3.305 1.805 ( -0.305 2.886 6.052) 6.712 1.881 ( -0.921 -1.180 2.495) 2.910 1.983 ( 2.557 0.728 -0.369) 2.684 2.132 ( 10.681 -0.753 -6.985) 12.785 2.163 ( 1.267 1.361 -0.604) 1.955 2.306 ( -4.610 3.559 1.973) 6.149 3.159 ( 3.841 4.160 1.078) 5.764 3.239 ( 2.441 -1.637 -0.127) 2.942 3.351 ( 3.603 0.867 2.053) 4.237 3.459 ( 2.299 0.732 -0.031) 2.413 3.600 ( -2.068 7.550 -0.400) 7.838 3.711 ( -0.346 6.204 -3.648) 7.206 3.883 ( 3.017 0.368 0.781) 3.138 3.977 ( -3.599 5.489 1.840) 6.817 4.245 ( -4.455 -11.730 3.729) 13.090 4.371 ( 2.326 -7.043 -7.053) 10.235 5.533 ( -9.336 -3.390 4.247) 10.802 5.596 ( 1.672 -1.994 -4.510) 5.207 6.575 ( 6.937 1.548 -0.875) 7.161 6.632 ( -1.091 0.491 2.058) 2.381 6.827 ( -2.582 0.311 1.657) 3.084 6.884 ( -0.210 0.263 -1.047) 1.100 7.483 ( -0.046 0.280 0.784) 0.834 7.554 ( 0.232 -0.489 -1.849) 1.927 7.576 ( 0.582 1.156 0.015) 1.295 7.612 ( -0.112 0.173 -1.163) 1.181 7.911 ( -0.561 0.373 1.567) 1.705 7.980 ( 1.579 0.704 -2.173) 2.776 ======================= Grid point 161 (81/114) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.578 3.285 0.895) 3.454 0.929 ( 3.063 1.538 -0.037) 3.427 1.043 ( -2.046 3.416 2.462) 4.682 1.182 ( 0.309 2.018 -1.546) 2.561 1.340 ( -0.679 -4.067 -0.102) 4.124 1.420 ( -0.427 -0.466 -1.907) 2.009 1.486 ( -2.219 4.972 -0.086) 5.445 1.581 ( 1.419 0.856 -1.541) 2.263 1.784 ( -0.216 3.282 7.182) 7.900 1.887 ( -0.649 -0.330 1.825) 1.965 1.995 ( 0.465 0.786 0.663) 1.128 2.121 ( -1.842 2.332 -3.300) 4.441 2.179 ( -4.385 4.113 0.322) 6.021 2.271 ( 9.942 2.837 -4.796) 11.397 3.128 ( 2.278 9.794 3.427) 10.624 3.234 ( -1.334 2.673 -0.555) 3.038 3.322 ( -6.141 11.306 4.472) 13.622 3.414 ( -0.856 -1.829 3.039) 3.648 3.506 ( 0.376 3.178 -3.174) 4.508 3.581 ( 0.940 6.525 -4.115) 7.772 3.864 ( 0.098 5.014 1.719) 5.301 3.933 ( 0.182 0.954 -1.460) 1.754 4.418 ( 0.158 -15.794 0.032) 15.795 4.509 ( 2.395 -8.995 -3.651) 9.999 5.495 ( -5.148 -5.513 3.842) 8.465 5.687 ( 6.394 -4.515 -4.722) 9.141 6.571 ( -5.464 2.074 2.306) 6.283 6.645 ( 5.248 1.619 -1.132) 5.608 6.790 ( -2.519 0.623 2.475) 3.586 6.880 ( 1.404 0.972 -1.494) 2.269 7.478 ( -0.400 0.459 1.290) 1.427 7.552 ( -0.481 0.957 -0.278) 1.107 7.565 ( 0.384 0.157 -1.218) 1.287 7.606 ( 0.195 0.403 -1.490) 1.556 7.898 ( -0.830 0.498 1.356) 1.666 7.975 ( 0.608 1.591 -1.848) 2.513 ======================= Grid point 162 (82/114) ======================= q-point: (-0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 1.953 1.867 1.065) 2.904 0.986 ( 3.399 1.285 2.626) 4.483 1.002 ( 4.912 3.665 -1.552) 6.322 1.152 ( 0.788 3.232 -2.147) 3.960 1.339 ( -3.975 2.821 1.695) 5.160 1.394 ( -0.378 -2.161 0.388) 2.228 1.441 ( 0.432 -0.203 -0.895) 1.015 1.589 ( 0.567 -0.455 -2.489) 2.593 1.760 ( 0.873 3.490 5.443) 6.525 1.866 ( -1.153 2.274 0.378) 2.577 1.993 ( 0.103 1.153 2.118) 2.413 2.002 ( -3.840 5.574 -2.722) 7.296 2.102 ( -3.593 -0.601 -0.089) 3.644 2.330 ( 4.888 3.037 -3.000) 6.490 2.921 ( -1.743 19.139 6.804) 20.387 3.171 ( 1.290 5.036 -1.062) 5.306 3.190 ( -1.641 2.647 0.984) 3.266 3.360 ( -3.208 2.535 -1.042) 4.219 3.515 ( 5.441 3.431 0.887) 6.494 3.551 ( 0.214 -0.424 -2.737) 2.778 3.798 ( -0.393 4.996 1.195) 5.152 3.891 ( -0.686 3.589 -2.513) 4.434 4.600 ( -1.897 -10.682 0.253) 10.852 4.646 ( -0.651 -11.908 -3.272) 12.366 5.552 ( 1.188 -6.216 2.013) 6.641 5.867 ( 8.616 -6.456 -3.110) 11.207 6.435 ( -7.914 3.523 1.269) 8.755 6.671 ( -1.489 -0.091 -0.578) 1.600 6.758 ( 1.871 3.076 1.725) 3.992 6.888 ( 1.892 1.286 -0.446) 2.331 7.467 ( -0.721 0.481 1.851) 2.043 7.522 ( -0.713 1.727 0.920) 2.083 7.572 ( 0.399 -0.802 -1.855) 2.060 7.596 ( 0.271 0.665 -1.774) 1.914 7.884 ( -0.778 0.315 0.939) 1.259 7.949 ( 0.105 2.156 -1.347) 2.544 ======================= Grid point 163 (83/114) ======================= q-point: (-0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.308 -0.531 5.817) 5.849 0.953 ( -3.483 7.644 0.629) 8.424 1.033 ( 5.658 0.511 1.079) 5.783 1.171 ( 7.056 0.521 -1.639) 7.263 1.284 ( -1.717 -1.340 0.915) 2.362 1.438 ( 1.394 -1.308 1.208) 2.261 1.450 ( 0.779 -0.757 -0.622) 1.252 1.579 ( -0.195 1.968 -0.569) 2.058 1.751 ( 1.371 3.071 -0.540) 3.406 1.813 ( -0.807 2.578 -0.935) 2.859 1.880 ( -2.780 3.368 -0.108) 4.368 1.940 ( -2.965 2.779 1.557) 4.351 2.103 ( -1.802 -5.523 0.180) 5.812 2.330 ( 0.706 2.279 0.027) 2.386 2.723 ( 4.404 15.609 3.915) 16.684 3.099 ( 2.676 6.755 -2.600) 7.717 3.191 ( 2.928 2.011 0.418) 3.577 3.299 ( -0.220 1.783 -0.750) 1.947 3.525 ( 2.091 2.831 -1.133) 3.698 3.578 ( 0.955 -1.464 0.421) 1.798 3.741 ( 0.794 3.833 0.970) 4.033 3.818 ( -0.223 4.103 -2.621) 4.874 4.663 ( -3.746 -5.984 1.042) 7.136 4.746 ( -5.623 -10.605 -2.958) 12.362 5.703 ( 6.362 -6.559 -0.012) 9.138 6.064 ( 5.494 -5.078 0.480) 7.496 6.268 ( -6.258 3.190 -1.283) 7.141 6.587 ( -7.131 1.756 1.027) 7.415 6.785 ( 5.081 2.240 -0.460) 5.572 6.897 ( 1.316 1.221 0.651) 1.909 7.459 ( -0.454 0.158 1.948) 2.007 7.495 ( -0.700 1.246 1.339) 1.958 7.578 ( 0.036 0.056 -1.652) 1.654 7.593 ( 0.820 -0.293 -1.852) 2.046 7.874 ( -0.431 0.041 0.525) 0.680 7.918 ( 0.276 2.074 -0.853) 2.259 ======================= Grid point 168 (84/114) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 2.561 -0.000 2.470) 3.558 0.973 ( -1.641 -0.000 -0.012) 1.641 1.083 ( -1.987 -0.000 2.391) 3.109 1.220 ( -0.442 -0.000 -4.134) 4.157 1.253 ( 0.632 -0.000 1.969) 2.068 1.404 ( -0.606 -0.000 -3.022) 3.082 1.570 ( -1.289 -0.000 0.346) 1.334 1.604 ( -0.969 0.000 0.698) 1.194 1.823 ( -1.292 -0.000 7.244) 7.359 1.867 ( -1.532 -0.000 3.144) 3.498 2.002 ( -0.336 -0.000 -1.082) 1.133 2.135 ( 0.081 -0.000 -3.836) 3.837 2.261 ( -4.633 -0.000 -0.515) 4.662 2.337 ( 12.231 -0.000 -5.290) 13.326 3.230 ( -1.056 0.000 0.273) 1.091 3.236 ( 1.290 -0.000 0.073) 1.292 3.385 ( -0.542 -0.000 3.121) 3.168 3.493 ( 1.091 -0.000 -1.928) 2.216 3.669 ( 0.168 0.000 -0.863) 0.879 3.731 ( -3.486 -0.000 -1.247) 3.702 3.886 ( -0.380 -0.000 4.332) 4.349 4.021 ( -4.682 -0.000 6.431) 7.955 4.046 ( -1.093 0.000 -3.065) 3.255 4.371 ( 6.694 -0.000 -7.536) 10.080 5.417 ( -4.104 -0.000 4.132) 5.823 5.624 ( 5.624 -0.000 -5.197) 7.658 6.601 ( -4.554 -0.000 2.607) 5.248 6.664 ( 3.043 -0.000 -0.485) 3.082 6.801 ( -1.052 -0.000 2.250) 2.484 6.892 ( 1.332 -0.000 -1.751) 2.200 7.486 ( -0.151 -0.000 0.650) 0.667 7.546 ( 0.004 -0.000 -1.761) 1.761 7.591 ( 0.188 -0.000 -0.225) 0.293 7.605 ( -0.365 -0.000 -0.892) 0.964 7.906 ( -1.110 -0.000 1.715) 2.043 7.997 ( 0.762 -0.000 -2.140) 2.272 ======================= Grid point 170 (85/114) ======================= q-point: (-0.38 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 1.792 3.467 1.289) 4.110 1.003 ( 2.639 -0.490 2.166) 3.450 1.085 ( 3.705 2.048 -0.702) 4.291 1.187 ( -1.063 0.327 -2.610) 2.838 1.294 ( 0.883 -2.650 1.621) 3.229 1.409 ( 1.049 -0.909 -2.845) 3.166 1.510 ( -2.854 4.520 1.230) 5.485 1.578 ( -2.020 -0.170 0.763) 2.166 1.808 ( -2.100 1.519 5.301) 5.901 1.869 ( -1.303 -2.069 3.829) 4.543 1.972 ( -3.382 -0.645 -0.732) 3.520 2.111 ( -0.923 1.479 -4.184) 4.533 2.177 ( -2.604 3.133 -1.166) 4.237 2.450 ( 7.789 4.354 -4.084) 9.813 3.184 ( -4.967 -0.527 0.820) 5.061 3.223 ( -3.054 0.993 0.042) 3.211 3.372 ( -2.198 0.091 2.596) 3.402 3.438 ( -6.395 7.440 1.096) 9.871 3.520 ( 2.483 8.346 0.034) 8.707 3.692 ( 0.850 3.644 -2.304) 4.394 3.903 ( -1.627 2.511 0.538) 3.040 3.950 ( 0.831 1.441 2.168) 2.732 4.168 ( -2.845 -16.348 0.411) 16.599 4.487 ( 6.965 -3.159 -5.215) 9.256 5.436 ( 2.879 -2.255 2.570) 4.470 5.734 ( 8.290 -2.863 -4.231) 9.738 6.509 ( -6.944 1.717 1.983) 7.423 6.659 ( -3.256 -0.514 0.438) 3.325 6.821 ( 3.289 1.403 1.564) 3.903 6.907 ( 1.399 0.216 -1.275) 1.905 7.481 ( -0.537 0.390 1.021) 1.218 7.543 ( -0.072 -0.278 -1.688) 1.713 7.577 ( -0.364 1.194 0.069) 1.250 7.601 ( -0.250 -0.333 -1.031) 1.112 7.890 ( -1.393 0.134 1.553) 2.091 7.990 ( -0.096 0.811 -1.815) 1.990 ======================= Grid point 171 (86/114) ======================= q-point: (-0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.199 3.213 4.469) 5.508 1.047 ( 3.735 0.252 0.687) 3.806 1.115 ( 2.459 2.925 -4.422) 5.845 1.183 ( 2.556 -0.761 -2.057) 3.368 1.325 ( -3.867 3.552 2.276) 5.723 1.384 ( 1.255 -0.851 1.862) 2.401 1.460 ( 1.684 0.855 -1.153) 2.213 1.562 ( -1.126 -1.172 -0.603) 1.734 1.772 ( -2.966 -0.294 2.773) 4.071 1.880 ( -0.617 0.719 2.462) 2.638 1.930 ( -4.956 -2.300 0.174) 5.466 2.037 ( -1.021 3.306 -3.897) 5.212 2.094 ( -2.260 5.404 1.468) 6.039 2.425 ( 0.078 5.853 -1.019) 5.942 3.076 ( -3.738 7.090 -1.616) 8.176 3.148 ( -6.469 -3.504 2.301) 7.708 3.288 ( 1.198 6.441 0.210) 6.555 3.337 ( -0.957 2.509 1.193) 2.938 3.514 ( 0.663 -0.885 -0.259) 1.136 3.649 ( 1.432 4.387 -1.366) 4.812 3.832 ( -2.148 2.914 -0.551) 3.662 3.924 ( -0.396 3.656 0.741) 3.751 4.342 ( -3.725 -15.127 1.228) 15.627 4.607 ( 5.914 -2.090 -4.000) 7.439 5.567 ( 8.336 -3.302 0.273) 8.970 5.914 ( 8.812 -5.184 -1.698) 10.363 6.365 ( -7.686 3.377 0.494) 8.410 6.599 ( -5.895 -0.484 1.094) 6.015 6.852 ( 3.473 2.335 0.372) 4.202 6.918 ( 0.705 0.305 -0.124) 0.778 7.468 ( -0.901 0.429 1.522) 1.820 7.531 ( -0.596 0.980 -0.394) 1.213 7.564 ( -0.071 -0.122 -0.622) 0.638 7.598 ( 0.046 -0.012 -1.226) 1.227 7.873 ( -1.197 -0.065 1.129) 1.647 7.965 ( -0.529 1.259 -1.345) 1.917 ======================= Grid point 172 (87/114) ======================= q-point: (-0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.108 1.333 6.947) 7.381 0.985 ( -6.908 8.337 2.933) 11.217 1.132 ( 5.999 -0.796 -1.444) 6.221 1.226 ( -2.033 0.374 0.667) 2.172 1.259 ( 2.551 -1.530 -1.110) 3.175 1.454 ( 1.814 0.116 -1.917) 2.642 1.482 ( 3.975 -0.744 1.476) 4.305 1.566 ( -0.906 -1.295 0.421) 1.635 1.741 ( -3.850 -0.939 0.511) 3.995 1.820 ( -3.676 4.461 -2.001) 6.117 1.889 ( -0.138 -1.214 0.463) 1.307 1.962 ( -3.468 5.690 1.332) 6.795 2.025 ( 0.133 -1.691 0.576) 1.791 2.355 ( -1.404 1.897 0.270) 2.375 2.932 ( -0.645 8.017 -1.654) 8.211 3.146 ( -0.994 -3.371 -0.201) 3.520 3.251 ( 0.151 1.830 -0.562) 1.921 3.297 ( -0.757 1.378 0.601) 1.684 3.540 ( 0.144 -1.768 -0.258) 1.792 3.611 ( 0.788 3.270 -0.259) 3.374 3.776 ( -0.816 0.970 -1.055) 1.649 3.860 ( -0.642 4.448 0.200) 4.499 4.452 ( -4.635 -10.027 2.970) 11.439 4.688 ( 4.917 0.540 -4.473) 6.669 5.759 ( 10.291 -3.771 -1.288) 11.035 6.070 ( 0.217 -1.753 3.792) 4.183 6.232 ( -1.132 1.065 -3.527) 3.854 6.503 ( -6.535 0.726 0.974) 6.647 6.864 ( 1.624 1.524 -0.461) 2.274 6.921 ( 0.502 0.624 0.732) 1.085 7.458 ( -0.575 -0.116 1.622) 1.725 7.505 ( -0.709 1.316 0.792) 1.692 7.567 ( -0.134 -0.688 -1.165) 1.360 7.598 ( 0.492 0.041 -1.315) 1.405 7.865 ( -0.640 -0.416 0.712) 1.044 7.937 ( -0.351 1.139 -0.959) 1.530 ======================= Grid point 178 (88/114) ======================= q-point: (-0.38 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.705 0.000 4.020) 4.081 1.026 ( 4.043 -0.000 -0.585) 4.085 1.155 ( -1.382 0.000 -2.032) 2.457 1.158 ( 3.147 -0.000 -2.662) 4.121 1.320 ( 3.945 -0.000 3.143) 5.045 1.404 ( 0.062 -0.000 -2.703) 2.704 1.529 ( -2.752 0.000 2.415) 3.661 1.533 ( -0.529 0.000 0.685) 0.866 1.789 ( -4.849 0.000 3.247) 5.836 1.830 ( -2.158 0.000 1.508) 2.633 1.901 ( -3.650 0.000 0.218) 3.657 2.100 ( -0.654 0.000 -4.224) 4.274 2.167 ( -1.050 0.000 -0.441) 1.139 2.563 ( 2.921 -0.000 -1.507) 3.287 3.028 ( -13.892 0.000 3.857) 14.417 3.152 ( -6.615 0.000 -0.731) 6.655 3.371 ( -5.253 0.000 -1.412) 5.440 3.371 ( 0.215 -0.000 1.140) 1.160 3.630 ( -2.670 0.000 -1.603) 3.114 3.687 ( 0.167 -0.000 -1.482) 1.491 3.929 ( -5.207 0.000 -3.115) 6.068 3.970 ( -1.939 0.000 3.018) 3.587 4.024 ( 8.487 -0.000 4.200) 9.469 4.578 ( 8.851 -0.000 -4.344) 9.860 5.526 ( 9.579 -0.000 0.685) 9.603 5.835 ( 9.051 -0.000 -2.688) 9.442 6.417 ( -7.384 0.000 1.010) 7.452 6.586 ( -5.777 0.000 1.251) 5.911 6.890 ( 3.477 -0.000 1.009) 3.620 6.916 ( 0.086 -0.000 -0.882) 0.887 7.475 ( -1.069 0.000 1.128) 1.554 7.536 ( -0.027 0.000 -1.613) 1.613 7.582 ( -0.607 0.000 0.521) 0.800 7.587 ( -0.234 0.000 -1.031) 1.057 7.872 ( -1.555 0.000 1.372) 2.074 7.982 ( -0.885 0.000 -1.484) 1.728 ======================= Grid point 179 (89/114) ======================= q-point: (-0.25 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -2.833 2.961 5.170) 6.597 1.071 ( -1.614 -1.196 -1.505) 2.510 1.138 ( 1.808 1.290 -0.801) 2.361 1.198 ( 1.803 -2.568 -1.279) 3.388 1.339 ( -3.645 5.352 1.381) 6.621 1.420 ( 4.659 -1.555 1.984) 5.297 1.493 ( 1.161 0.933 -1.123) 1.865 1.543 ( 0.258 -0.039 -0.632) 0.684 1.712 ( -4.740 0.249 1.691) 5.039 1.803 ( -5.064 -4.089 -1.084) 6.598 1.886 ( 0.024 -0.227 1.743) 1.758 2.051 ( -1.384 3.306 -3.675) 5.133 2.139 ( -0.961 3.238 2.416) 4.153 2.474 ( -5.999 8.027 2.135) 10.246 2.892 ( -15.003 -11.145 5.737) 19.551 3.049 ( -3.943 0.486 -4.449) 5.965 3.290 ( -3.822 0.600 -0.772) 3.945 3.366 ( -0.588 1.787 -0.943) 2.105 3.551 ( -1.184 2.712 -1.410) 3.277 3.668 ( -1.859 0.302 -1.337) 2.310 3.813 ( -4.810 2.036 -1.982) 5.587 3.953 ( -1.848 0.835 1.392) 2.460 4.229 ( 8.880 -4.848 3.116) 10.586 4.703 ( 8.944 0.201 -3.598) 9.643 5.704 ( 12.701 -0.536 -1.157) 12.764 5.982 ( 7.283 -2.843 0.839) 7.864 6.298 ( -5.694 2.210 -1.453) 6.278 6.498 ( -6.958 -0.633 1.637) 7.176 6.897 ( -1.190 0.721 -0.253) 1.414 6.934 ( 1.766 0.298 0.416) 1.839 7.458 ( -1.394 0.081 1.466) 2.024 7.529 ( -0.309 0.137 -1.339) 1.381 7.565 ( -0.537 0.829 0.580) 1.145 7.591 ( 0.151 -0.604 -0.812) 1.023 7.856 ( -1.127 -0.211 0.871) 1.440 7.957 ( -1.328 0.368 -1.016) 1.712 ======================= Grid point 180 (90/114) ======================= q-point: (-0.12 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -2.900 2.014 8.397) 9.109 0.972 ( -7.560 4.294 1.758) 8.871 1.166 ( 0.389 -0.957 -0.560) 1.175 1.215 ( -2.110 3.353 3.462) 5.261 1.253 ( -0.559 -1.443 -1.034) 1.861 1.477 ( 0.989 0.377 -1.090) 1.519 1.533 ( 2.345 -1.823 0.167) 2.975 1.543 ( 0.449 0.293 -0.908) 1.054 1.666 ( -2.436 -1.188 -0.315) 2.729 1.761 ( -5.740 -1.171 -0.136) 5.859 1.892 ( 1.511 0.677 -2.769) 3.227 1.957 ( -3.051 2.712 2.069) 4.577 2.075 ( 0.168 4.355 3.061) 5.326 2.338 ( -3.271 0.756 0.605) 3.412 2.827 ( -14.111 -8.759 5.420) 17.470 3.024 ( -2.376 -5.375 -6.517) 8.776 3.244 ( -1.664 -0.130 0.094) 1.672 3.296 ( -3.191 2.337 -1.863) 4.372 3.528 ( -0.462 -0.659 -0.619) 1.016 3.634 ( -1.106 0.832 -0.798) 1.597 3.730 ( -4.166 -1.512 -2.169) 4.934 3.900 ( -1.997 2.942 0.593) 3.604 4.410 ( 8.345 -1.021 3.135) 8.973 4.807 ( 8.359 2.656 -3.664) 9.505 5.899 ( 12.276 -0.319 -2.284) 12.491 6.046 ( -4.201 1.053 4.521) 6.260 6.239 ( 1.581 0.403 -2.487) 2.974 6.418 ( -3.786 -1.627 0.134) 4.123 6.858 ( -3.056 0.065 0.150) 3.060 6.944 ( 0.466 0.748 -0.017) 0.882 7.447 ( -0.928 -0.519 1.661) 1.972 7.512 ( -0.511 0.960 0.132) 1.096 7.553 ( -0.460 -0.226 -0.161) 0.537 7.599 ( 0.432 -0.253 -1.166) 1.269 7.852 ( -0.426 -0.570 0.405) 0.819 7.931 ( -1.186 0.124 -0.678) 1.372 ======================= Grid point 187 (91/114) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -5.637 0.000 7.108) 9.072 1.011 ( -4.928 0.000 0.992) 5.027 1.163 ( -0.211 0.000 -2.980) 2.988 1.194 ( 1.263 -0.000 1.663) 2.088 1.325 ( -3.892 0.000 0.598) 3.938 1.474 ( 1.541 -0.000 2.730) 3.135 1.512 ( 1.712 -0.000 -1.142) 2.058 1.555 ( 1.240 -0.000 -2.411) 2.711 1.669 ( -2.937 0.000 1.871) 3.482 1.690 ( -2.925 0.000 -2.734) 4.004 1.894 ( 0.823 -0.000 0.650) 1.048 2.051 ( -0.669 0.000 -3.483) 3.547 2.161 ( -0.643 0.000 3.871) 3.924 2.469 ( -7.765 0.000 4.364) 8.907 2.499 ( -21.793 0.000 9.042) 23.594 2.966 ( -4.470 0.000 -7.028) 8.329 3.237 ( -2.962 0.000 0.512) 3.006 3.352 ( -3.050 0.000 -4.460) 5.403 3.522 ( -2.419 0.000 -1.193) 2.697 3.614 ( -3.707 0.000 -1.606) 4.040 3.732 ( -5.962 0.000 -1.509) 6.150 3.929 ( -2.156 0.000 0.625) 2.245 4.412 ( 14.066 -0.000 2.818) 14.345 4.838 ( 9.723 -0.000 -3.308) 10.270 5.905 ( 14.193 -0.000 -2.225) 14.366 6.042 ( 0.467 -0.000 4.965) 4.986 6.265 ( 2.073 -0.000 -5.246) 5.640 6.383 ( -8.244 0.000 2.324) 8.566 6.861 ( -3.782 0.000 0.443) 3.808 6.955 ( 0.278 -0.000 -0.388) 0.477 7.440 ( -1.518 0.000 1.753) 2.318 7.521 ( -0.150 0.000 -1.565) 1.572 7.564 ( -1.171 0.000 1.993) 2.311 7.588 ( 0.720 -0.000 -1.513) 1.675 7.843 ( -0.523 0.000 0.285) 0.596 7.932 ( -1.881 0.000 -0.519) 1.951 ======================= Grid point 188 (92/114) ======================= q-point: (-0.12 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -5.732 -0.881 9.356) 11.007 0.909 ( -6.843 2.243 7.130) 10.134 1.137 ( -2.129 0.604 -2.977) 3.710 1.186 ( -5.149 -0.398 1.349) 5.337 1.264 ( -0.397 2.578 0.236) 2.619 1.474 ( -1.372 -0.188 -0.274) 1.412 1.517 ( -0.611 0.500 0.970) 1.250 1.561 ( -0.122 0.272 -0.882) 0.930 1.661 ( 1.794 -1.299 -0.842) 2.369 1.663 ( -3.112 -0.177 -1.346) 3.395 1.919 ( 2.310 -0.048 -1.741) 2.893 1.967 ( -4.068 5.398 3.278) 7.512 2.126 ( -2.256 1.426 5.152) 5.803 2.276 ( -4.240 -2.210 0.913) 4.868 2.455 ( -13.058 -11.442 7.534) 18.926 2.887 ( -4.835 -3.093 -8.468) 10.230 3.207 ( -2.558 -0.859 0.653) 2.776 3.238 ( -6.912 1.465 -4.341) 8.292 3.502 ( -0.856 -0.577 -0.449) 1.126 3.582 ( -2.448 -3.723 -2.299) 5.014 3.640 ( -4.800 0.464 -0.988) 4.922 3.882 ( -3.326 0.837 -0.494) 3.465 4.614 ( 12.939 2.302 2.668) 13.410 4.963 ( 9.385 1.926 -3.408) 10.169 6.007 ( -4.407 1.657 3.051) 5.611 6.096 ( 12.683 1.240 -2.549) 12.996 6.233 ( -6.492 2.744 1.959) 7.315 6.378 ( 5.979 -4.486 -2.765) 7.970 6.792 ( -5.589 -0.167 0.967) 5.674 6.939 ( -1.815 0.119 -0.931) 2.043 7.430 ( -0.984 -0.545 2.039) 2.328 7.515 ( 0.134 0.176 -1.031) 1.054 7.546 ( -1.167 0.566 1.691) 2.131 7.598 ( 0.595 -0.399 -1.659) 1.807 7.843 ( 0.105 -0.353 -0.206) 0.422 7.903 ( -1.851 -0.402 -0.164) 1.901 ======================= Grid point 196 (93/114) ======================= q-point: (-0.12 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -6.953 0.000 14.766) 16.321 0.841 ( -6.704 0.000 11.025) 12.903 1.075 ( -9.527 0.000 1.105) 9.590 1.107 ( -1.617 0.000 -6.167) 6.376 1.285 ( 2.020 -0.000 -0.862) 2.196 1.436 ( -3.938 0.000 3.971) 5.593 1.522 ( -2.082 0.000 1.629) 2.643 1.542 ( -0.648 0.000 -2.629) 2.708 1.647 ( 0.392 -0.000 0.109) 0.407 1.650 ( -2.560 0.000 -0.776) 2.675 1.944 ( -5.863 0.000 8.895) 10.653 1.967 ( -0.247 0.000 4.372) 4.379 2.026 ( -0.226 0.000 -1.958) 1.971 2.261 ( 3.739 -0.000 -0.392) 3.760 2.301 ( -4.275 0.000 3.562) 5.565 2.763 ( -4.514 0.000 -8.848) 9.933 3.100 ( -9.441 0.000 -3.717) 10.146 3.156 ( -3.676 0.000 0.839) 3.771 3.500 ( 0.598 -0.000 0.172) 0.622 3.504 ( -2.075 0.000 -2.259) 3.067 3.569 ( -4.462 0.000 -1.515) 4.712 3.824 ( -4.402 0.000 -1.536) 4.662 4.819 ( 10.051 -0.000 3.391) 10.608 5.111 ( 9.387 -0.000 -4.194) 10.281 5.978 ( -1.446 0.000 0.860) 1.682 6.119 ( -9.045 0.000 3.687) 9.767 6.302 ( 11.670 -0.000 -3.995) 12.335 6.452 ( 7.855 -0.000 -1.505) 7.998 6.696 ( -7.410 0.000 1.788) 7.623 6.887 ( -4.415 0.000 -1.388) 4.628 7.421 ( -0.587 0.000 2.296) 2.369 7.517 ( 0.629 -0.000 -1.550) 1.673 7.539 ( -1.351 0.000 2.452) 2.800 7.597 ( 0.561 -0.000 -2.121) 2.194 7.844 ( 0.518 -0.000 -0.711) 0.880 7.870 ( -1.953 0.000 0.282) 1.973 ======================= Grid point 197 (94/114) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 1.504 -0.000 -3.283) 3.611 0.867 ( -1.504 0.000 3.283) 3.611 1.045 ( 4.700 -0.000 -7.782) 9.092 1.045 ( -4.700 0.000 7.782) 9.092 1.377 ( -5.715 0.000 0.745) 5.763 1.377 ( 5.715 -0.000 -0.745) 5.763 1.470 ( 0.174 -0.000 -1.288) 1.300 1.470 ( -0.174 0.000 1.288) 1.300 1.636 ( 0.793 -0.000 -4.342) 4.414 1.636 ( -0.793 0.000 4.342) 4.414 1.992 ( 1.090 -0.000 -1.565) 1.907 1.992 ( -1.090 0.000 1.565) 1.907 2.211 ( -0.309 0.000 -8.270) 8.276 2.211 ( 0.309 -0.000 8.270) 8.276 2.381 ( -2.063 0.000 -6.249) 6.580 2.381 ( 2.063 -0.000 6.249) 6.580 3.027 ( -3.186 0.000 -1.474) 3.511 3.027 ( 3.186 -0.000 1.474) 3.511 3.447 ( -0.563 0.000 -0.395) 0.688 3.447 ( 0.563 -0.000 0.395) 0.688 3.614 ( -4.204 0.000 -2.631) 4.959 3.614 ( 4.204 -0.000 2.631) 4.959 5.120 ( 0.310 -0.000 -6.442) 6.449 5.120 ( -0.310 0.000 6.442) 6.449 5.985 ( 5.102 -0.000 -3.097) 5.968 5.985 ( -5.102 0.000 3.097) 5.968 6.510 ( 9.469 -0.000 -3.322) 10.035 6.510 ( -9.469 0.000 3.322) 10.035 6.681 ( -6.943 0.000 -0.680) 6.976 6.681 ( 6.943 -0.000 0.680) 6.976 7.482 ( 0.376 -0.000 -2.584) 2.611 7.482 ( -0.376 0.000 2.584) 2.611 7.557 ( 1.300 -0.000 -2.167) 2.527 7.557 ( -1.300 0.000 2.167) 2.527 7.841 ( 0.905 -0.000 -0.736) 1.166 7.841 ( -0.905 0.000 0.736) 1.166 ======================= Grid point 199 (95/114) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 3.133 2.182 5.411) 6.623 0.919 ( 4.009 -0.841 3.226) 5.215 1.026 ( 2.593 0.380 -2.631) 3.713 1.066 ( 4.221 2.299 -9.485) 10.633 1.319 ( -2.227 -1.438 -0.380) 2.678 1.425 ( -0.347 0.432 3.454) 3.498 1.450 ( 1.279 1.438 -1.163) 2.248 1.523 ( 2.486 -1.225 0.016) 2.771 1.625 ( 0.252 0.586 -2.233) 2.322 1.654 ( 0.879 -0.835 1.735) 2.116 1.956 ( -3.617 0.522 2.011) 4.172 1.989 ( -0.476 0.328 -0.179) 0.605 2.213 ( 1.521 -0.944 -4.716) 5.045 2.266 ( 1.153 -0.342 2.657) 2.917 2.383 ( 1.624 -6.272 -3.153) 7.205 2.476 ( 4.424 -5.571 3.302) 7.843 3.029 ( 2.031 -2.342 -2.008) 3.694 3.114 ( 5.554 -1.706 -0.381) 5.822 3.471 ( 1.238 -2.675 -0.046) 2.948 3.481 ( 1.625 -1.125 0.915) 2.178 3.564 ( -2.310 -1.922 -1.839) 3.523 3.695 ( 4.772 -0.249 2.916) 5.598 5.022 ( -6.862 4.744 -2.403) 8.681 5.085 ( -3.978 1.926 2.652) 5.154 5.933 ( -0.442 3.037 1.603) 3.463 6.068 ( 8.408 1.632 -3.852) 9.392 6.359 ( -10.740 0.921 3.621) 11.372 6.588 ( -8.125 -3.310 0.312) 8.779 6.627 ( 8.147 0.775 -2.369) 8.520 6.793 ( 5.224 -1.834 0.948) 5.617 7.482 ( 0.106 -0.413 -1.716) 1.768 7.489 ( -0.173 -0.671 1.104) 1.303 7.545 ( -0.768 0.368 2.098) 2.264 7.569 ( 1.449 0.414 -1.818) 2.362 7.838 ( -0.394 -0.718 0.533) 0.977 7.859 ( 1.159 -0.574 -0.372) 1.346 ======================= Grid point 200 (96/114) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 2.089 2.910 0.261) 3.592 0.987 ( 1.604 -0.653 0.106) 1.735 1.060 ( 6.128 0.636 1.206) 6.278 1.148 ( 9.071 0.515 -5.390) 10.564 1.309 ( 1.227 1.425 -6.274) 6.550 1.408 ( -1.423 -0.552 2.760) 3.154 1.489 ( 1.695 -2.153 1.482) 3.116 1.524 ( -0.426 2.145 1.872) 2.879 1.648 ( 2.354 -2.467 -3.481) 4.873 1.679 ( -0.314 -1.182 1.645) 2.050 1.891 ( -5.252 -0.355 2.225) 5.714 1.973 ( -0.596 0.893 0.323) 1.122 2.199 ( 0.961 4.319 -4.629) 6.403 2.286 ( 0.685 -1.846 0.431) 2.016 2.560 ( 5.647 -7.896 5.637) 11.225 2.703 ( 8.744 -12.960 -3.165) 15.951 3.112 ( 4.112 -2.540 -0.916) 4.919 3.216 ( 4.149 -2.400 -0.906) 4.878 3.494 ( 0.109 -0.010 0.006) 0.109 3.546 ( 2.115 -3.083 1.390) 3.988 3.607 ( 1.480 -5.039 -1.021) 5.351 3.774 ( 4.363 0.432 2.311) 4.956 4.807 ( -9.337 6.366 -2.372) 11.547 4.964 ( -7.192 4.618 2.139) 8.811 5.898 ( 3.568 6.165 0.758) 7.164 6.156 ( 8.336 3.267 -3.196) 9.506 6.203 ( -10.492 -1.111 2.354) 10.810 6.518 ( -8.332 -4.455 0.835) 9.485 6.731 ( 6.418 -0.403 -1.123) 6.528 6.881 ( 3.036 -1.258 0.999) 3.434 7.484 ( -0.193 -0.478 -0.593) 0.786 7.499 ( -0.290 -0.909 0.128) 0.963 7.540 ( 0.108 0.297 1.152) 1.195 7.578 ( 1.227 0.646 -1.246) 1.864 7.850 ( 0.129 -1.174 -0.076) 1.183 7.884 ( 0.965 -0.666 0.254) 1.200 ======================= Grid point 201 (97/114) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.755 2.623 -0.574) 2.789 1.025 ( 1.859 -1.118 -1.192) 2.475 1.161 ( 5.440 -0.149 2.763) 6.103 1.207 ( 1.498 0.691 -1.653) 2.336 1.294 ( 3.115 3.022 -7.338) 8.526 1.397 ( -1.322 0.663 2.235) 2.680 1.517 ( 1.022 -0.538 1.815) 2.151 1.563 ( 2.916 -2.488 0.037) 3.833 1.681 ( -0.241 -0.837 -0.936) 1.279 1.716 ( 0.166 -2.488 -1.494) 2.907 1.850 ( -3.596 -4.087 3.829) 6.656 1.947 ( -0.013 2.277 -0.247) 2.290 2.127 ( -0.132 4.731 -3.544) 5.912 2.320 ( 0.723 -1.011 0.140) 1.251 2.750 ( 4.255 -5.537 4.846) 8.500 3.005 ( 8.646 -10.870 -2.139) 14.053 3.193 ( 3.270 -1.300 -0.402) 3.541 3.284 ( 0.810 -1.871 -0.501) 2.099 3.510 ( 1.141 -0.969 0.558) 1.597 3.598 ( 0.797 -0.555 0.379) 1.043 3.707 ( 1.872 -5.476 -0.113) 5.788 3.816 ( 2.547 2.426 1.110) 3.688 4.607 ( -5.488 2.673 -4.426) 7.540 4.770 ( -8.307 7.122 3.673) 11.542 5.884 ( 4.876 5.886 0.466) 7.658 6.088 ( -8.246 -2.859 1.541) 8.862 6.218 ( 6.372 3.292 -2.721) 7.671 6.462 ( -6.345 -3.645 0.967) 7.381 6.818 ( 3.900 -0.904 -0.476) 4.031 6.924 ( 0.996 -0.284 0.720) 1.262 7.485 ( -0.189 -0.315 -0.139) 0.393 7.502 ( -0.407 -0.320 0.285) 0.591 7.548 ( 0.495 -0.284 -0.006) 0.570 7.581 ( 0.680 0.607 -0.537) 1.058 7.868 ( 0.334 -0.975 -0.476) 1.135 7.904 ( 0.454 -0.336 0.541) 0.782 ======================= Grid point 202 (98/114) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.000 0.000 0.000) 0.000 1.047 ( -0.000 0.000 0.000) 0.000 1.199 ( -0.000 0.000 0.000) 0.000 1.247 ( -0.000 0.000 -0.000) 0.000 1.252 ( -0.000 -0.000 0.000) 0.000 1.381 ( -0.000 0.000 0.000) 0.000 1.543 ( -0.000 0.000 0.000) 0.000 1.612 ( -0.000 0.000 0.000) 0.000 1.696 ( -0.000 0.000 -0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.896 ( -0.000 0.000 0.000) 0.000 1.916 ( -0.000 -0.000 0.000) 0.000 2.077 ( -0.000 0.000 -0.000) 0.000 2.332 ( -0.000 0.000 0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 3.152 ( -0.000 0.000 0.000) 0.000 3.247 ( -0.000 0.000 0.000) 0.000 3.283 ( -0.000 0.000 0.000) 0.000 3.539 ( -0.000 0.000 0.000) 0.000 3.599 ( -0.000 0.000 0.000) 0.000 3.777 ( -0.000 0.000 0.000) 0.000 3.800 ( -0.000 0.000 0.000) 0.000 4.579 ( -0.000 0.000 -0.000) 0.000 4.611 ( -0.000 0.000 0.000) 0.000 5.885 ( -0.000 0.000 0.000) 0.000 6.045 ( -0.000 -0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 6.438 ( -0.000 0.000 0.000) 0.000 6.856 ( -0.000 0.000 0.000) 0.000 6.931 ( -0.000 0.000 0.000) 0.000 7.486 ( -0.000 0.000 -0.000) 0.000 7.501 ( -0.000 0.000 0.000) 0.000 7.555 ( -0.000 0.000 0.000) 0.000 7.580 ( -0.000 0.000 -0.000) 0.000 7.877 ( -0.000 0.000 -0.000) 0.000 7.910 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 208 (99/114) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.265 0.000 8.424) 8.428 1.024 ( 6.603 -0.000 -1.421) 6.754 1.085 ( 1.694 -0.000 -2.082) 2.684 1.111 ( 8.373 -0.000 -9.113) 12.376 1.302 ( 2.411 -0.000 -3.839) 4.534 1.432 ( -0.233 0.000 3.409) 3.417 1.497 ( 1.022 -0.000 1.482) 1.800 1.545 ( 1.935 -0.000 -1.027) 2.191 1.632 ( -1.076 0.000 -0.483) 1.180 1.646 ( 0.151 -0.000 1.204) 1.213 1.915 ( -3.138 0.000 1.709) 3.573 1.975 ( -1.510 0.000 2.816) 3.195 2.243 ( 1.786 -0.000 -0.554) 1.870 2.337 ( 5.598 -0.000 2.260) 6.037 2.360 ( 9.743 -0.000 -18.106) 20.561 2.522 ( 3.826 -0.000 10.381) 11.063 3.075 ( 6.168 -0.000 -0.831) 6.224 3.182 ( 4.902 -0.000 -2.013) 5.299 3.482 ( 2.687 -0.000 0.050) 2.687 3.499 ( -0.839 0.000 0.489) 0.971 3.540 ( 3.271 -0.000 0.416) 3.297 3.781 ( 5.271 -0.000 2.579) 5.868 4.913 ( -10.468 0.000 -5.293) 11.730 5.007 ( -8.172 0.000 5.276) 9.727 5.990 ( 4.422 -0.000 -0.235) 4.428 6.195 ( 2.152 -0.000 -1.771) 2.787 6.214 ( -5.151 0.000 2.416) 5.689 6.426 ( -9.882 0.000 0.823) 9.916 6.737 ( 6.423 -0.000 -1.962) 6.716 6.856 ( 4.020 -0.000 1.619) 4.334 7.478 ( 0.614 -0.000 -2.896) 2.961 7.484 ( -0.318 0.000 1.587) 1.619 7.546 ( -0.424 0.000 2.545) 2.580 7.588 ( 1.423 -0.000 -2.055) 2.500 7.832 ( 0.163 -0.000 0.337) 0.374 7.875 ( 1.431 -0.000 -0.156) 1.439 ======================= Grid point 209 (100/114) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 2.443 1.067 2.859) 3.909 1.031 ( 2.534 2.083 -4.525) 5.589 1.161 ( 4.487 0.472 3.062) 5.453 1.206 ( 3.759 -2.115 -7.321) 8.497 1.339 ( 3.320 -0.564 -6.751) 7.544 1.422 ( 0.728 2.302 3.320) 4.105 1.507 ( -0.126 0.996 2.728) 2.906 1.542 ( -0.952 0.538 0.575) 1.236 1.637 ( 0.863 -2.110 -0.930) 2.462 1.666 ( 1.602 -1.019 0.862) 2.086 1.862 ( -1.883 2.959 2.420) 4.262 1.970 ( -0.649 -0.418 1.469) 1.660 2.246 ( -1.135 -0.201 -2.053) 2.355 2.342 ( 7.358 7.239 -4.526) 11.271 2.621 ( 11.805 -5.755 0.694) 13.151 2.677 ( 8.514 -9.733 1.338) 13.000 3.178 ( 6.399 0.080 0.517) 6.421 3.240 ( 2.629 -1.040 -2.019) 3.474 3.491 ( 0.152 -0.476 0.290) 0.577 3.551 ( 3.281 -2.685 0.707) 4.298 3.615 ( 4.548 -0.661 0.956) 4.694 3.860 ( 4.660 0.749 1.604) 4.985 4.698 ( -11.735 2.882 -4.965) 13.064 4.881 ( -9.514 1.343 4.155) 10.468 6.012 ( -8.179 2.811 3.315) 9.262 6.068 ( 2.926 0.960 -0.868) 3.199 6.265 ( -3.697 0.680 -0.439) 3.785 6.353 ( 1.240 -3.608 -0.968) 3.936 6.813 ( 4.612 0.280 -1.016) 4.731 6.913 ( 2.043 -0.400 1.543) 2.591 7.480 ( 0.634 -0.032 -1.807) 1.916 7.489 ( 0.039 -0.430 0.520) 0.676 7.549 ( -0.055 0.153 1.897) 1.904 7.597 ( 0.989 0.434 -1.802) 2.101 7.844 ( 0.856 -0.574 -0.362) 1.092 7.897 ( 1.258 -0.142 0.367) 1.318 ======================= Grid point 210 (101/114) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 2.092 4.835 1.348) 5.438 1.056 ( 3.220 0.383 -3.454) 4.738 1.189 ( -1.910 0.199 0.854) 2.102 1.211 ( -0.804 -0.349 -1.010) 1.337 1.345 ( 1.753 2.557 -6.892) 7.557 1.422 ( 0.419 2.327 2.816) 3.677 1.502 ( -0.698 -1.241 1.681) 2.203 1.550 ( -0.797 -2.983 -0.673) 3.160 1.675 ( 2.762 -0.731 -0.464) 2.894 1.740 ( 4.015 0.042 1.917) 4.450 1.820 ( 0.525 0.790 2.139) 2.340 1.974 ( 0.569 0.041 0.446) 0.724 2.197 ( 0.342 4.724 -5.765) 7.461 2.344 ( 3.062 3.394 0.039) 4.571 2.808 ( 6.578 -1.648 7.224) 9.908 2.994 ( 10.118 -10.754 -4.012) 15.300 3.245 ( 2.687 0.707 -0.374) 2.803 3.282 ( 2.698 -0.143 -0.597) 2.767 3.514 ( 1.069 -0.914 0.268) 1.431 3.620 ( 1.853 0.012 0.572) 1.939 3.700 ( 4.141 -1.890 0.486) 4.577 3.899 ( 2.744 3.063 0.693) 4.171 4.507 ( -7.160 -1.007 -5.769) 9.250 4.716 ( -9.300 3.141 4.677) 10.873 5.848 ( -10.729 -0.888 2.313) 11.011 6.128 ( 8.338 3.970 -2.261) 9.507 6.174 ( -9.847 -3.893 2.450) 10.869 6.442 ( 6.254 -0.067 -1.786) 6.504 6.861 ( 2.186 0.317 -0.153) 2.214 6.934 ( 0.097 0.128 0.927) 0.941 7.486 ( 0.789 0.052 -1.237) 1.468 7.497 ( 0.105 -0.268 0.569) 0.637 7.553 ( 0.192 0.037 0.692) 0.719 7.595 ( 0.295 0.706 -1.130) 1.364 7.867 ( 1.228 -0.546 -0.973) 1.659 7.915 ( 0.758 0.205 0.757) 1.091 ======================= Grid point 211 (102/114) ======================= q-point: (-0.50 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.664 5.142 2.391) 5.710 1.066 ( 0.691 1.490 -2.007) 2.593 1.122 ( -6.207 -0.972 -0.118) 6.284 1.211 ( -3.345 -1.733 2.645) 4.603 1.305 ( 2.805 4.198 -5.331) 7.342 1.398 ( 0.187 1.915 2.488) 3.145 1.505 ( -2.150 -1.512 -1.449) 3.001 1.561 ( -2.451 -2.309 0.686) 3.436 1.712 ( 1.045 1.524 2.948) 3.479 1.780 ( 4.899 2.345 1.056) 5.533 1.884 ( 3.150 -2.052 0.342) 3.775 1.996 ( 2.678 0.741 -0.146) 2.782 2.104 ( 0.200 5.873 -5.432) 8.002 2.337 ( -0.264 1.300 1.403) 1.931 2.889 ( 3.479 3.999 1.897) 5.630 3.154 ( 1.051 -0.522 -0.589) 1.313 3.241 ( -0.784 1.870 0.127) 2.032 3.321 ( 2.764 1.122 -1.351) 3.275 3.535 ( -0.273 -0.438 -0.387) 0.646 3.614 ( -0.032 1.903 -0.011) 1.904 3.765 ( 1.769 -0.628 -0.174) 1.885 3.859 ( 0.072 5.638 0.364) 5.651 4.527 ( 2.153 -8.871 -3.542) 9.791 4.591 ( -3.835 0.009 3.875) 5.452 5.741 ( -8.217 -4.143 0.354) 9.209 6.091 ( -10.465 -5.728 2.625) 12.215 6.199 ( 9.416 4.714 -1.476) 10.633 6.526 ( 6.424 1.162 -1.111) 6.622 6.855 ( -1.543 1.592 0.308) 2.238 6.928 ( -0.650 0.106 0.113) 0.668 7.494 ( 1.008 0.263 -1.312) 1.676 7.503 ( 0.210 -0.089 0.830) 0.861 7.556 ( 0.002 0.090 0.255) 0.271 7.581 ( -0.382 0.737 -0.487) 0.962 7.884 ( 0.936 0.180 -0.807) 1.249 7.918 ( 0.244 0.709 0.550) 0.930 ======================= Grid point 212 (103/114) ======================= q-point: (-0.38 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.527 1.615 2.213) 3.727 1.022 ( -2.425 2.168 1.254) 3.487 1.058 ( -3.917 -1.510 -0.755) 4.265 1.135 ( -7.526 1.441 1.188) 7.754 1.304 ( 3.401 2.268 0.019) 4.088 1.403 ( 0.973 -0.341 -0.526) 1.158 1.482 ( -1.467 -1.208 -1.793) 2.613 1.544 ( -2.330 -0.079 2.177) 3.189 1.706 ( 0.394 2.314 3.384) 4.118 1.786 ( 0.672 5.611 0.882) 5.720 1.933 ( 2.287 0.043 -2.087) 3.097 1.987 ( 3.841 5.024 -2.616) 6.844 2.098 ( 1.712 -3.110 0.314) 3.564 2.309 ( -2.521 0.293 1.159) 2.790 2.818 ( 1.216 10.616 -3.085) 11.122 3.048 ( -4.889 10.875 0.711) 11.945 3.189 ( -1.544 2.836 0.486) 3.265 3.296 ( -1.803 3.210 -0.151) 3.684 3.504 ( -1.386 1.050 0.257) 1.757 3.596 ( -1.064 0.337 -0.899) 1.433 3.767 ( -1.622 4.154 1.976) 4.878 3.778 ( 0.488 3.180 -2.258) 3.931 4.632 ( 3.912 -5.992 2.857) 7.706 4.743 ( 5.361 -11.428 -1.977) 12.777 5.718 ( -3.789 -6.458 -1.412) 7.619 6.025 ( -10.315 -6.343 3.475) 12.598 6.280 ( 9.821 4.185 -1.744) 10.817 6.598 ( 5.562 1.538 -0.049) 5.771 6.781 ( -3.912 2.912 -0.071) 4.877 6.906 ( -1.962 0.559 -0.173) 2.048 7.500 ( 1.092 0.594 -1.307) 1.804 7.512 ( 0.540 -0.093 0.478) 0.727 7.548 ( -0.593 0.834 0.895) 1.360 7.565 ( -0.788 0.022 -0.299) 0.843 7.884 ( 0.373 1.129 0.008) 1.189 7.908 ( -0.163 1.054 -0.211) 1.087 ======================= Grid point 213 (104/114) ======================= q-point: (-0.25 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -2.316 -1.331 -0.059) 2.671 0.974 ( -10.273 1.441 1.811) 10.531 0.990 ( -1.107 -0.111 5.681) 5.789 1.020 ( -0.863 0.567 -4.503) 4.620 1.336 ( 2.917 1.006 2.800) 4.167 1.414 ( -0.040 -0.394 -2.041) 2.079 1.495 ( 0.322 -1.553 -1.047) 1.901 1.507 ( -1.202 1.827 0.795) 2.328 1.670 ( -1.287 3.816 4.375) 5.946 1.699 ( -0.591 4.232 -2.957) 5.197 1.964 ( 2.528 0.402 -0.343) 2.583 1.987 ( 1.739 1.390 -1.679) 2.788 2.174 ( 2.050 -2.873 1.719) 3.926 2.268 ( -3.192 -0.574 0.374) 3.264 2.661 ( 2.434 13.574 -6.090) 15.076 2.782 ( -6.687 14.790 3.873) 16.687 3.125 ( -0.631 4.119 0.673) 4.221 3.195 ( -4.206 4.161 0.466) 5.935 3.496 ( 0.524 -0.047 0.597) 0.796 3.552 ( -2.061 1.776 -1.326) 3.026 3.681 ( 0.019 6.090 2.194) 6.473 3.727 ( -1.850 2.745 -2.662) 4.248 4.831 ( 6.866 -8.843 0.170) 11.197 4.936 ( 1.306 -9.225 0.181) 9.319 5.790 ( 2.061 -6.900 -2.629) 7.666 5.968 ( -9.367 -5.836 3.793) 11.670 6.377 ( 9.793 2.543 -2.075) 10.328 6.618 ( -4.628 0.727 2.092) 5.130 6.703 ( 3.613 4.053 -1.275) 5.577 6.847 ( -3.862 1.710 -0.219) 4.230 7.502 ( 0.897 0.940 -0.731) 1.491 7.519 ( 0.261 1.357 0.150) 1.390 7.531 ( -0.212 -0.450 0.336) 0.600 7.554 ( -1.072 -0.466 0.322) 1.212 7.870 ( 0.275 1.507 0.230) 1.550 7.885 ( -0.546 1.274 -0.374) 1.435 ======================= Grid point 214 (105/114) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 2.320 -0.533 -5.417) 5.917 0.851 ( -2.320 -0.533 5.417) 5.917 1.010 ( 1.752 -1.681 -8.919) 9.244 1.010 ( -1.752 -1.681 8.919) 9.244 1.378 ( -2.962 0.648 -2.655) 4.030 1.378 ( 2.962 0.648 2.655) 4.030 1.494 ( -1.327 0.911 -2.130) 2.670 1.494 ( 1.327 0.911 2.130) 2.670 1.640 ( -0.149 1.279 -4.769) 4.940 1.640 ( 0.149 1.279 4.769) 4.940 1.984 ( -0.033 0.072 -1.666) 1.668 1.984 ( 0.033 0.072 1.666) 1.668 2.237 ( -1.396 -0.760 -2.886) 3.295 2.237 ( 1.396 -0.760 2.886) 3.295 2.523 ( 3.785 11.710 -13.211) 18.055 2.523 ( -3.785 11.710 13.211) 18.055 3.084 ( -2.100 3.855 -1.397) 4.607 3.084 ( 2.100 3.855 1.397) 4.607 3.497 ( 0.203 2.286 -2.320) 3.264 3.497 ( -0.203 2.286 2.320) 3.264 3.643 ( -2.562 2.853 -2.797) 4.746 3.643 ( 2.562 2.853 2.797) 4.746 5.025 ( 0.461 -6.859 -5.141) 8.584 5.025 ( -0.461 -6.859 5.141) 8.584 5.927 ( 3.839 -4.533 -3.395) 6.842 5.927 ( -3.839 -4.533 3.395) 6.842 6.496 ( -5.481 0.291 0.593) 5.521 6.496 ( 5.481 0.291 -0.593) 5.521 6.740 ( -5.733 3.081 -0.161) 6.511 6.740 ( 5.733 3.081 0.161) 6.511 7.497 ( 0.489 1.069 -2.583) 2.838 7.497 ( -0.489 1.069 2.583) 2.838 7.547 ( 0.817 -0.604 -2.496) 2.695 7.547 ( -0.817 -0.604 2.496) 2.695 7.858 ( -0.287 1.201 -0.074) 1.237 7.858 ( 0.287 1.201 0.074) 1.237 ======================= Grid point 218 (106/114) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 4.089 -0.000 -0.688) 4.146 1.060 ( 1.412 -0.000 -2.869) 3.198 1.205 ( -0.899 0.000 0.864) 1.246 1.206 ( 0.895 -0.000 -6.269) 6.332 1.358 ( 2.241 -0.000 -3.146) 3.862 1.467 ( 0.243 -0.000 2.724) 2.734 1.516 ( -1.318 0.000 -1.288) 1.843 1.518 ( 0.000 -0.000 1.717) 1.717 1.653 ( 3.843 -0.000 0.211) 3.849 1.702 ( 3.990 -0.000 -0.502) 4.021 1.882 ( -0.058 0.000 0.856) 0.858 1.966 ( -0.411 0.000 4.217) 4.237 2.214 ( -1.520 0.000 -1.330) 2.020 2.515 ( 3.607 -0.000 0.426) 3.632 2.745 ( 17.191 -0.000 -11.719) 20.806 2.777 ( 9.195 -0.000 9.589) 13.285 3.258 ( 1.794 -0.000 -1.847) 2.575 3.284 ( 5.878 -0.000 1.346) 6.031 3.504 ( 2.164 -0.000 0.100) 2.166 3.590 ( 3.748 -0.000 0.582) 3.793 3.697 ( 5.358 -0.000 1.739) 5.633 3.935 ( 3.963 -0.000 0.275) 3.972 4.508 ( -12.589 0.000 -6.033) 13.960 4.754 ( -10.195 0.000 4.569) 11.172 5.849 ( -12.439 0.000 2.797) 12.749 6.099 ( -11.463 0.000 1.333) 11.540 6.195 ( 7.994 -0.000 -0.468) 8.008 6.436 ( 7.400 -0.000 -2.581) 7.837 6.867 ( 2.538 -0.000 -0.217) 2.547 6.935 ( 0.430 -0.000 1.411) 1.476 7.488 ( 1.204 -0.000 -2.541) 2.812 7.491 ( 0.218 -0.000 1.175) 1.196 7.555 ( 0.037 -0.000 1.576) 1.576 7.606 ( 0.437 -0.000 -1.773) 1.826 7.858 ( 1.716 -0.000 -1.087) 2.031 7.918 ( 1.149 -0.000 0.772) 1.384 ======================= Grid point 219 (107/114) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.595 2.073 0.646) 2.252 1.078 ( 0.788 0.170 -3.954) 4.035 1.153 ( -2.979 2.496 -1.972) 4.358 1.178 ( -2.439 -0.499 0.446) 2.529 1.381 ( 0.544 -1.125 -2.259) 2.582 1.460 ( -2.763 -1.690 -1.719) 3.667 1.469 ( 1.511 4.905 0.207) 5.136 1.535 ( 1.282 0.960 0.888) 1.831 1.737 ( 5.741 0.217 -0.712) 5.789 1.799 ( 6.029 -3.301 -0.219) 6.876 1.872 ( 1.125 2.431 2.061) 3.380 1.977 ( 0.112 -0.197 2.898) 2.906 2.190 ( -1.600 -0.153 -1.953) 2.530 2.481 ( 0.321 7.247 2.024) 7.531 2.941 ( 9.503 0.513 4.082) 10.355 3.019 ( 11.410 -6.734 -4.336) 13.941 3.279 ( 2.023 0.891 -0.142) 2.216 3.354 ( 4.068 0.580 -0.141) 4.112 3.538 ( 2.408 1.776 -0.634) 3.059 3.649 ( 2.241 -0.532 0.344) 2.329 3.775 ( 5.047 1.063 1.555) 5.387 3.975 ( 2.631 2.049 -0.522) 3.375 4.335 ( -8.091 -3.859 -6.593) 11.128 4.607 ( -10.204 0.341 5.278) 11.493 5.682 ( -9.992 -0.496 0.728) 10.031 5.951 ( -12.063 -3.677 3.093) 12.985 6.304 ( 8.954 2.491 -1.509) 9.415 6.534 ( 6.157 -0.229 -1.657) 6.380 6.887 ( 0.320 0.622 0.616) 0.932 6.931 ( -1.212 0.100 0.700) 1.403 7.498 ( 0.649 0.059 -0.192) 0.680 7.500 ( 0.735 -0.104 -0.706) 1.024 7.560 ( 0.334 0.193 0.731) 0.827 7.600 ( -0.052 0.441 -1.265) 1.340 7.884 ( 2.050 -0.046 -1.676) 2.649 7.933 ( 0.690 0.312 1.171) 1.395 ======================= Grid point 220 (108/114) ======================= q-point: (-0.50 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -4.787 5.344 -0.148) 7.176 1.020 ( -3.670 -0.323 2.680) 4.556 1.102 ( 0.370 2.670 -2.525) 3.694 1.153 ( -2.052 -0.100 0.020) 2.055 1.385 ( 1.130 1.004 -1.838) 2.380 1.419 ( -1.808 -0.007 -1.718) 2.494 1.453 ( 0.802 1.032 -1.501) 1.991 1.536 ( 0.222 1.385 1.801) 2.283 1.788 ( 3.578 3.037 2.198) 5.183 1.881 ( 3.053 2.054 0.731) 3.752 1.930 ( 5.570 -0.852 -0.018) 5.635 2.004 ( 1.562 -2.503 0.485) 2.990 2.142 ( -1.647 2.642 -3.129) 4.414 2.374 ( -3.456 5.773 3.287) 7.489 3.043 ( 6.912 4.839 1.472) 8.565 3.188 ( 5.023 -0.956 -1.157) 5.242 3.283 ( 1.588 3.876 0.586) 4.230 3.381 ( 1.960 3.802 -2.509) 4.959 3.517 ( -1.081 0.089 -0.970) 1.455 3.639 ( -1.532 3.538 -0.222) 3.862 3.818 ( 3.151 2.231 0.463) 3.888 3.935 ( -0.257 5.573 -0.119) 5.581 4.394 ( 1.589 -13.133 -3.677) 13.731 4.512 ( -5.433 -3.545 4.578) 7.941 5.586 ( -5.132 -3.079 -1.571) 6.187 5.849 ( -11.506 -6.000 3.867) 13.541 6.393 ( 8.943 3.694 -1.665) 9.818 6.615 ( 4.547 -0.043 -0.402) 4.565 6.853 ( -2.239 2.207 0.243) 3.154 6.911 ( -1.733 -0.138 0.459) 1.798 7.505 ( 0.255 -0.123 0.585) 0.650 7.510 ( 0.837 -0.027 -1.295) 1.542 7.563 ( 0.335 0.532 0.387) 0.738 7.586 ( -0.296 0.902 -0.642) 1.146 7.905 ( 1.615 0.507 -1.599) 2.329 7.936 ( 0.127 0.870 1.191) 1.480 ======================= Grid point 221 (109/114) ======================= q-point: (-0.38 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -2.519 3.587 0.766) 4.449 0.953 ( -6.761 -0.145 1.071) 6.847 1.062 ( 1.167 3.937 -0.064) 4.107 1.106 ( -1.955 2.753 0.161) 3.381 1.383 ( 1.449 1.265 -1.317) 2.331 1.402 ( -0.758 -0.841 -0.691) 1.326 1.460 ( 2.372 0.338 -3.065) 3.890 1.517 ( -2.008 0.535 3.646) 4.196 1.791 ( 2.571 4.826 3.689) 6.596 1.865 ( -0.384 5.113 -0.576) 5.160 1.978 ( 3.082 1.030 -0.374) 3.271 2.062 ( -1.304 3.347 -2.743) 4.520 2.099 ( 4.826 -2.429 -0.869) 5.472 2.263 ( -5.597 1.483 2.839) 6.449 3.026 ( 4.863 11.347 0.766) 12.369 3.160 ( -2.046 12.512 -3.543) 13.164 3.219 ( 2.740 3.122 -1.214) 4.328 3.329 ( -1.447 5.468 1.544) 5.863 3.494 ( -1.609 0.406 1.787) 2.439 3.555 ( -3.391 -0.160 -2.021) 3.951 3.818 ( 1.585 3.782 0.615) 4.147 3.851 ( -0.378 5.740 -0.336) 5.762 4.581 ( 1.862 -9.603 2.069) 9.998 4.617 ( 1.474 -13.861 -1.059) 13.980 5.610 ( 1.563 -5.873 -3.330) 6.930 5.785 ( -10.155 -7.085 4.209) 13.078 6.469 ( 8.547 3.754 -1.711) 9.490 6.646 ( -1.509 0.977 1.540) 2.366 6.793 ( 0.700 2.704 -1.242) 3.057 6.876 ( -2.946 0.512 0.558) 3.042 7.514 ( 0.506 -0.306 -0.486) 0.766 7.518 ( 0.359 -0.137 -0.181) 0.425 7.557 ( -0.079 0.932 0.841) 1.258 7.564 ( -0.310 1.334 -0.560) 1.480 7.908 ( 0.869 1.225 -0.791) 1.698 7.922 ( -0.297 1.351 0.603) 1.509 ======================= Grid point 222 (110/114) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -3.204 0.641 -1.124) 3.455 0.849 ( 3.204 0.641 1.124) 3.455 1.033 ( -0.061 3.465 -4.027) 5.313 1.033 ( 0.061 3.465 4.027) 5.313 1.395 ( -0.159 0.279 -2.349) 2.371 1.395 ( 0.159 0.279 2.349) 2.371 1.491 ( 2.317 -0.583 -2.856) 3.724 1.491 ( -2.317 -0.583 2.856) 3.724 1.754 ( -0.793 6.571 -4.228) 7.854 1.754 ( 0.793 6.571 4.228) 7.854 2.004 ( -1.709 1.333 -0.191) 2.176 2.004 ( 1.709 1.333 0.191) 2.176 2.193 ( -2.569 -1.641 -0.022) 3.048 2.193 ( 2.569 -1.641 0.022) 3.048 2.911 ( 2.299 15.458 -10.561) 18.862 2.911 ( -2.299 15.458 10.561) 18.862 3.205 ( 0.757 4.987 -1.266) 5.200 3.205 ( -0.757 4.987 1.266) 5.200 3.516 ( -1.078 -0.634 -3.050) 3.297 3.516 ( 1.078 -0.634 3.050) 3.297 3.769 ( 0.025 5.558 -3.108) 6.368 3.769 ( -0.025 5.558 3.108) 6.368 4.775 ( -0.351 -11.428 -2.444) 11.692 4.775 ( 0.351 -11.428 2.444) 11.692 5.760 ( 6.464 -7.225 -3.878) 10.441 5.760 ( -6.464 -7.225 3.878) 10.441 6.544 ( -5.891 2.778 0.896) 6.574 6.544 ( 5.891 2.778 -0.896) 6.574 6.808 ( -1.896 1.864 -0.855) 2.793 6.808 ( 1.896 1.864 0.855) 2.793 7.523 ( 0.951 -0.051 -2.806) 2.964 7.523 ( -0.951 -0.051 2.806) 2.964 7.542 ( 0.275 1.019 -1.996) 2.258 7.542 ( -0.275 1.019 1.996) 2.258 7.897 ( 0.048 1.560 -0.904) 1.804 7.897 ( -0.048 1.560 0.904) 1.804 ======================= Grid point 228 (111/114) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -4.627 0.000 1.148) 4.768 1.094 ( -1.390 0.000 -2.280) 2.670 1.141 ( -1.006 0.000 -1.555) 1.852 1.148 ( -0.245 0.000 -1.141) 1.167 1.343 ( -2.356 0.000 2.789) 3.651 1.398 ( -2.516 0.000 -4.316) 4.996 1.557 ( 2.007 -0.000 -0.617) 2.100 1.561 ( 2.223 -0.000 -0.622) 2.308 1.850 ( 4.760 -0.000 -1.684) 5.049 1.852 ( 9.019 -0.000 -1.954) 9.229 1.903 ( 0.919 -0.000 0.670) 1.137 1.997 ( 0.359 -0.000 4.742) 4.755 2.166 ( -0.727 0.000 -0.314) 0.791 2.492 ( -5.979 0.000 4.639) 7.568 3.106 ( 8.678 -0.000 -2.680) 9.082 3.129 ( 9.140 -0.000 1.448) 9.254 3.335 ( 3.963 -0.000 1.424) 4.211 3.398 ( 2.411 -0.000 -1.036) 2.624 3.626 ( 4.739 -0.000 -1.983) 5.137 3.664 ( 0.437 -0.000 0.626) 0.764 3.868 ( 4.650 -0.000 2.543) 5.300 4.025 ( 1.854 -0.000 -1.739) 2.542 4.161 ( -5.195 0.000 -8.302) 9.793 4.458 ( -11.507 0.000 6.760) 13.346 5.551 ( -6.192 0.000 -1.661) 6.411 5.757 ( -11.472 0.000 4.230) 12.227 6.448 ( 8.411 -0.000 -1.528) 8.549 6.610 ( 4.661 -0.000 -0.935) 4.753 6.890 ( -1.069 0.000 1.414) 1.772 6.902 ( -2.604 0.000 -0.044) 2.604 7.503 ( -0.036 0.000 1.318) 1.318 7.509 ( 0.839 -0.000 -1.917) 2.092 7.572 ( 0.684 -0.000 0.367) 0.776 7.598 ( -0.099 0.000 -0.982) 0.987 7.912 ( 2.196 -0.000 -2.187) 3.099 7.948 ( 0.255 -0.000 1.631) 1.651 ======================= Grid point 229 (112/114) ======================= q-point: (-0.50 0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -2.320 1.433 0.383) 2.754 1.004 ( -4.713 3.573 1.529) 6.109 1.132 ( 1.081 1.050 -3.631) 3.932 1.141 ( -0.567 0.359 0.819) 1.058 1.344 ( -1.772 -2.734 3.183) 4.554 1.361 ( -1.383 -1.275 -4.015) 4.434 1.547 ( 2.648 4.111 -1.689) 5.173 1.575 ( 0.304 2.055 0.707) 2.195 1.884 ( 3.100 2.053 -0.481) 3.749 1.920 ( 0.609 -0.079 0.477) 0.777 2.001 ( 6.169 -3.134 -4.466) 8.236 2.011 ( 0.762 0.684 3.780) 3.917 2.159 ( 2.064 2.382 0.359) 3.172 2.365 ( -8.081 3.902 3.540) 9.647 3.182 ( 4.306 2.082 0.924) 4.871 3.231 ( 2.077 -0.655 -0.576) 2.253 3.393 ( 4.842 1.698 1.358) 5.308 3.448 ( 2.623 -1.490 -0.853) 3.134 3.561 ( 1.138 11.170 -3.035) 11.631 3.662 ( -2.198 4.364 -0.036) 4.887 3.903 ( 2.943 3.000 0.687) 4.259 3.986 ( -1.794 3.883 -0.872) 4.365 4.230 ( 3.154 -12.729 -5.321) 14.152 4.360 ( -7.798 -6.562 6.216) 11.938 5.503 ( -0.075 -1.939 -3.682) 4.162 5.635 ( -9.549 -3.390 4.756) 11.193 6.550 ( 7.344 1.845 -1.578) 7.735 6.660 ( 1.169 0.063 0.523) 1.282 6.848 ( -1.467 1.460 -0.623) 2.162 6.877 ( -2.387 -0.438 1.136) 2.680 7.507 ( -0.065 -0.130 1.330) 1.338 7.513 ( 0.346 -0.138 -1.686) 1.727 7.579 ( 0.583 0.529 0.219) 0.817 7.591 ( -0.114 0.553 -0.507) 0.759 7.931 ( 1.633 0.477 -2.156) 2.746 7.949 ( -0.362 0.565 1.839) 1.958 ======================= Grid point 230 (113/114) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.465 3.326 -1.069) 3.524 0.906 ( -0.465 3.326 1.069) 3.524 1.120 ( 1.081 1.972 -3.851) 4.459 1.120 ( -1.081 1.972 3.851) 4.459 1.370 ( 0.519 -2.228 -2.378) 3.299 1.370 ( -0.519 -2.228 2.378) 3.299 1.526 ( 1.996 3.412 -2.955) 4.935 1.526 ( -1.996 3.412 2.955) 4.935 1.894 ( -0.970 2.684 -1.843) 3.397 1.894 ( 0.970 2.684 1.843) 3.397 2.037 ( -1.605 0.154 -3.792) 4.121 2.037 ( 1.605 0.154 3.792) 4.121 2.199 ( -7.575 2.939 1.802) 8.322 2.199 ( 7.575 2.939 -1.802) 8.322 3.198 ( -2.562 4.044 -2.699) 5.496 3.198 ( 2.562 4.044 2.699) 5.496 3.414 ( 1.228 9.360 -3.990) 10.249 3.414 ( -1.228 9.360 3.990) 10.249 3.497 ( -3.073 1.939 -3.322) 4.924 3.497 ( 3.073 1.939 3.322) 4.924 3.900 ( -0.569 3.997 -1.464) 4.295 3.900 ( 0.569 3.997 1.464) 4.295 4.442 ( 1.506 -12.922 -2.290) 13.210 4.442 ( -1.506 -12.922 2.290) 13.210 5.586 ( 6.232 -5.091 -4.513) 9.226 5.586 ( -6.232 -5.091 4.513) 9.226 6.615 ( -3.442 2.149 0.876) 4.151 6.615 ( 3.442 2.149 -0.876) 4.151 6.841 ( 1.016 0.675 -2.003) 2.345 6.841 ( -1.016 0.675 2.003) 2.345 7.514 ( 0.275 -0.304 -2.002) 2.044 7.514 ( -0.275 -0.304 2.002) 2.044 7.576 ( 0.150 1.069 -1.161) 1.585 7.576 ( -0.150 1.069 1.161) 1.585 7.934 ( 0.811 1.071 -1.869) 2.301 7.934 ( -0.811 1.071 1.869) 2.301 ======================= Grid point 239 (114/114) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -2.779 -0.000 -0.608) 2.844 0.968 ( 2.779 -0.000 0.608) 2.844 1.141 ( 0.781 -0.000 -3.243) 3.335 1.141 ( -0.781 -0.000 3.243) 3.335 1.325 ( -0.140 -0.000 -4.086) 4.089 1.325 ( 0.140 -0.000 4.086) 4.089 1.593 ( 0.365 -0.000 -1.302) 1.352 1.593 ( -0.365 -0.000 1.302) 1.352 1.920 ( 0.507 -0.000 -0.595) 0.782 1.920 ( -0.507 -0.000 0.595) 0.782 2.024 ( 1.654 -0.000 -5.086) 5.348 2.024 ( -1.654 -0.000 5.086) 5.348 2.267 ( -8.503 -0.000 1.416) 8.620 2.267 ( 8.503 -0.000 -1.416) 8.620 3.235 ( -1.071 -0.000 0.157) 1.083 3.235 ( 1.071 -0.000 -0.157) 1.083 3.447 ( 0.210 -0.000 -2.486) 2.495 3.447 ( -0.210 -0.000 2.486) 2.495 3.680 ( -0.276 -0.000 -2.023) 2.041 3.680 ( 0.276 -0.000 2.023) 2.041 3.976 ( -1.371 -0.000 -3.604) 3.856 3.976 ( 1.371 -0.000 3.604) 3.856 4.192 ( 7.989 -0.000 -8.809) 11.892 4.192 ( -7.989 -0.000 8.809) 11.892 5.515 ( 5.268 -0.000 -4.900) 7.195 5.515 ( -5.268 -0.000 4.900) 7.195 6.645 ( 3.939 -0.000 -1.399) 4.180 6.645 ( -3.939 -0.000 1.399) 4.180 6.849 ( 1.191 -0.000 -2.176) 2.481 6.849 ( -1.191 -0.000 2.176) 2.481 7.510 ( 0.097 -0.000 -1.513) 1.516 7.510 ( -0.097 -0.000 1.513) 1.516 7.591 ( -0.295 -0.000 -0.330) 0.443 7.591 ( 0.295 -0.000 0.330) 0.443 7.949 ( 1.067 -0.000 -2.233) 2.475 7.949 ( -1.067 -0.000 2.233) 2.475 =================== 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 3/13824 10.0 39.254 29.014 45.693 0.000 -6.342 -0.000 3/13824 20.0 15.346 10.770 14.660 0.000 -2.674 -0.000 3/13824 30.0 9.516 6.608 8.549 0.000 -1.681 -0.000 3/13824 40.0 6.866 4.835 5.989 0.000 -1.219 -0.000 3/13824 50.0 5.394 3.851 4.601 0.000 -0.958 -0.000 3/13824 60.0 4.472 3.219 3.740 0.000 -0.792 -0.000 3/13824 70.0 3.840 2.774 3.155 0.000 -0.679 -0.000 3/13824 80.0 3.377 2.442 2.733 0.000 -0.597 -0.000 3/13824 90.0 3.020 2.183 2.413 0.000 -0.534 -0.000 3/13824 100.0 2.736 1.975 2.163 -0.000 -0.484 -0.000 3/13824 110.0 2.502 1.804 1.960 -0.000 -0.443 -0.000 3/13824 120.0 2.306 1.660 1.793 -0.000 -0.408 -0.000 3/13824 130.0 2.139 1.537 1.653 -0.000 -0.379 -0.000 3/13824 140.0 1.995 1.432 1.534 -0.000 -0.353 -0.000 3/13824 150.0 1.869 1.340 1.431 -0.000 -0.331 -0.000 3/13824 160.0 1.758 1.259 1.341 -0.000 -0.312 -0.000 3/13824 170.0 1.660 1.187 1.261 -0.000 -0.294 -0.000 3/13824 180.0 1.572 1.123 1.191 -0.000 -0.279 -0.000 3/13824 190.0 1.492 1.066 1.128 -0.000 -0.265 -0.000 3/13824 200.0 1.421 1.014 1.072 -0.000 -0.252 -0.000 3/13824 210.0 1.356 0.967 1.021 -0.000 -0.241 -0.000 3/13824 220.0 1.296 0.924 0.974 -0.000 -0.230 -0.000 3/13824 230.0 1.242 0.884 0.932 -0.000 -0.221 -0.000 3/13824 240.0 1.191 0.848 0.893 -0.000 -0.212 -0.000 3/13824 250.0 1.145 0.815 0.858 -0.000 -0.203 -0.000 3/13824 260.0 1.102 0.784 0.825 -0.000 -0.196 -0.000 3/13824 270.0 1.063 0.756 0.794 -0.000 -0.189 -0.000 3/13824 280.0 1.026 0.729 0.766 -0.000 -0.182 -0.000 3/13824 290.0 0.991 0.704 0.740 -0.000 -0.176 -0.000 3/13824 300.0 0.959 0.681 0.715 -0.000 -0.170 -0.000 3/13824 310.0 0.928 0.659 0.692 -0.000 -0.165 -0.000 3/13824 320.0 0.900 0.639 0.670 -0.000 -0.160 -0.000 3/13824 330.0 0.873 0.620 0.650 -0.000 -0.155 -0.000 3/13824 340.0 0.848 0.602 0.631 -0.000 -0.151 -0.000 3/13824 350.0 0.824 0.585 0.613 -0.000 -0.147 -0.000 3/13824 360.0 0.802 0.569 0.596 -0.000 -0.143 -0.000 3/13824 370.0 0.780 0.554 0.580 -0.000 -0.139 -0.000 3/13824 380.0 0.760 0.539 0.565 -0.000 -0.135 -0.000 3/13824 390.0 0.741 0.526 0.550 -0.000 -0.132 -0.000 3/13824 400.0 0.723 0.513 0.537 -0.000 -0.129 -0.000 3/13824 410.0 0.705 0.500 0.524 -0.000 -0.125 -0.000 3/13824 420.0 0.689 0.488 0.511 -0.000 -0.123 -0.000 3/13824 430.0 0.673 0.477 0.499 -0.000 -0.120 -0.000 3/13824 440.0 0.658 0.466 0.488 -0.000 -0.117 -0.000 3/13824 450.0 0.643 0.456 0.477 -0.000 -0.114 -0.000 3/13824 460.0 0.629 0.446 0.467 -0.000 -0.112 -0.000 3/13824 470.0 0.616 0.437 0.457 -0.000 -0.110 -0.000 3/13824 480.0 0.604 0.428 0.447 -0.000 -0.107 -0.000 3/13824 490.0 0.591 0.419 0.438 -0.000 -0.105 -0.000 3/13824 500.0 0.580 0.411 0.430 -0.000 -0.103 -0.000 3/13824 510.0 0.568 0.403 0.421 -0.000 -0.101 -0.000 3/13824 520.0 0.558 0.395 0.413 -0.000 -0.099 -0.000 3/13824 530.0 0.547 0.388 0.405 -0.000 -0.097 -0.000 3/13824 540.0 0.537 0.381 0.398 -0.000 -0.096 -0.000 3/13824 550.0 0.527 0.374 0.391 -0.000 -0.094 -0.000 3/13824 560.0 0.518 0.367 0.384 -0.000 -0.092 -0.000 3/13824 570.0 0.509 0.361 0.377 -0.000 -0.091 -0.000 3/13824 580.0 0.500 0.354 0.370 -0.000 -0.089 -0.000 3/13824 590.0 0.492 0.348 0.364 -0.000 -0.088 -0.000 3/13824 600.0 0.484 0.343 0.358 -0.000 -0.086 -0.000 3/13824 610.0 0.476 0.337 0.352 -0.000 -0.085 -0.000 3/13824 620.0 0.468 0.332 0.347 -0.000 -0.083 -0.000 3/13824 630.0 0.461 0.326 0.341 -0.000 -0.082 -0.000 3/13824 640.0 0.454 0.321 0.336 -0.000 -0.081 -0.000 3/13824 650.0 0.447 0.316 0.331 -0.000 -0.080 -0.000 3/13824 660.0 0.440 0.312 0.326 -0.000 -0.078 -0.000 3/13824 670.0 0.434 0.307 0.321 -0.000 -0.077 -0.000 3/13824 680.0 0.427 0.303 0.316 -0.000 -0.076 -0.000 3/13824 690.0 0.421 0.298 0.312 -0.000 -0.075 -0.000 3/13824 700.0 0.415 0.294 0.307 -0.000 -0.074 -0.000 3/13824 710.0 0.409 0.290 0.303 -0.000 -0.073 -0.000 3/13824 720.0 0.404 0.286 0.299 -0.000 -0.072 -0.000 3/13824 730.0 0.398 0.282 0.294 -0.000 -0.071 -0.000 3/13824 740.0 0.393 0.278 0.291 -0.000 -0.070 -0.000 3/13824 750.0 0.388 0.274 0.287 -0.000 -0.069 -0.000 3/13824 760.0 0.383 0.271 0.283 -0.000 -0.068 -0.000 3/13824 770.0 0.378 0.267 0.279 -0.000 -0.067 -0.000 3/13824 780.0 0.373 0.264 0.276 -0.000 -0.066 -0.000 3/13824 790.0 0.368 0.261 0.272 -0.000 -0.066 -0.000 3/13824 800.0 0.363 0.257 0.269 -0.000 -0.065 -0.000 3/13824 810.0 0.359 0.254 0.265 -0.000 -0.064 -0.000 3/13824 820.0 0.355 0.251 0.262 -0.000 -0.063 -0.000 3/13824 830.0 0.350 0.248 0.259 -0.000 -0.062 -0.000 3/13824 840.0 0.346 0.245 0.256 -0.000 -0.062 -0.000 3/13824 850.0 0.342 0.242 0.253 -0.000 -0.061 -0.000 3/13824 860.0 0.338 0.239 0.250 -0.000 -0.060 -0.000 3/13824 870.0 0.334 0.237 0.247 -0.000 -0.060 -0.000 3/13824 880.0 0.331 0.234 0.244 -0.000 -0.059 -0.000 3/13824 890.0 0.327 0.231 0.242 -0.000 -0.058 -0.000 3/13824 900.0 0.323 0.229 0.239 -0.000 -0.058 -0.000 3/13824 910.0 0.320 0.226 0.236 -0.000 -0.057 -0.000 3/13824 920.0 0.316 0.224 0.234 -0.000 -0.056 -0.000 3/13824 930.0 0.313 0.221 0.231 -0.000 -0.056 -0.000 3/13824 940.0 0.310 0.219 0.229 -0.000 -0.055 -0.000 3/13824 950.0 0.306 0.217 0.226 -0.000 -0.055 -0.000 3/13824 960.0 0.303 0.215 0.224 -0.000 -0.054 -0.000 3/13824 970.0 0.300 0.212 0.222 -0.000 -0.053 -0.000 3/13824 980.0 0.297 0.210 0.219 -0.000 -0.053 -0.000 3/13824 990.0 0.294 0.208 0.217 -0.000 -0.052 -0.000 3/13824 1000.0 0.291 0.206 0.215 -0.000 -0.052 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:41:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|