----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:33:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.969068520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.270436270000000 Atomic positions (fractional): *1 S 0.04609967225903 0.75000000000000 0.14514396160889 32.065 2 S 0.95390032774097 0.25000000000000 0.85485603839111 32.065 3 S 0.54609967225903 0.75000000000000 0.35485603839111 32.065 4 S 0.45390032774097 0.25000000000000 0.64514396160889 32.065 *5 S 0.31730737101344 0.42970070732735 0.17112169186284 32.065 6 S 0.68269262898656 0.92970070732735 0.82887830813716 32.065 7 S 0.81730737101344 0.42970070732735 0.32887830813716 32.065 8 S 0.18269262898656 0.92970070732735 0.67112169186284 32.065 9 S 0.18269262898656 0.57029929267265 0.67112169186284 32.065 10 S 0.81730737101344 0.07029929267265 0.32887830813716 32.065 11 S 0.68269262898656 0.57029929267265 0.82887830813716 32.065 12 S 0.31730737101344 0.07029929267265 0.17112169186284 32.065 *13 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 14 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 15 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 16 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 *17 Y 0.10549711043941 0.25000000000000 0.45755749270630 88.906 18 Y 0.89450288956059 0.75000000000000 0.54244250729370 88.906 19 Y 0.60549711043941 0.25000000000000 0.04244250729370 88.906 20 Y 0.39450288956059 0.75000000000000 0.95755749270630 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.969068520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.270436270000000 Atomic positions (fractional): *1 S 0.04609967225903 0.75000000000000 0.14514396160889 32.065 > 1 2 S 0.95390032774097 0.25000000000000 0.85485603839111 32.065 > 2 3 S 0.54609967225903 0.75000000000000 0.35485603839111 32.065 > 3 4 S 0.45390032774097 0.25000000000000 0.64514396160889 32.065 > 4 *5 S 0.31730737101344 0.42970070732735 0.17112169186284 32.065 > 5 6 S 0.68269262898656 0.92970070732735 0.82887830813716 32.065 > 6 7 S 0.81730737101344 0.42970070732735 0.32887830813716 32.065 > 7 8 S 0.18269262898656 0.92970070732735 0.67112169186284 32.065 > 8 9 S 0.18269262898656 0.57029929267265 0.67112169186284 32.065 > 9 10 S 0.81730737101344 0.07029929267265 0.32887830813716 32.065 > 10 11 S 0.68269262898656 0.57029929267265 0.82887830813716 32.065 > 11 12 S 0.31730737101344 0.07029929267265 0.17112169186284 32.065 > 12 *13 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 13 14 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 14 15 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 15 16 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 16 *17 Y 0.10549711043941 0.25000000000000 0.45755749270630 88.906 > 17 18 Y 0.89450288956059 0.75000000000000 0.54244250729370 88.906 > 18 19 Y 0.60549711043941 0.25000000000000 0.04244250729370 88.906 > 19 20 Y 0.39450288956059 0.75000000000000 0.95755749270630 88.906 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.938137040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540872540000001 Atomic positions (fractional): *1 S 0.02304983612952 0.75000000000000 0.07257198080444 32.065 > 1 2 S 0.52304983612952 0.75000000000000 0.07257198080444 32.065 > 1 3 S 0.02304983612952 0.75000000000000 0.57257198080444 32.065 > 1 4 S 0.52304983612952 0.75000000000000 0.57257198080444 32.065 > 1 5 S 0.47695016387048 0.25000000000000 0.42742801919556 32.065 > 2 6 S 0.97695016387048 0.25000000000000 0.42742801919556 32.065 > 2 7 S 0.47695016387048 0.25000000000000 0.92742801919556 32.065 > 2 8 S 0.97695016387048 0.25000000000000 0.92742801919556 32.065 > 2 9 S 0.27304983612952 0.75000000000000 0.17742801919556 32.065 > 3 10 S 0.77304983612952 0.75000000000000 0.17742801919556 32.065 > 3 11 S 0.27304983612952 0.75000000000000 0.67742801919556 32.065 > 3 12 S 0.77304983612952 0.75000000000000 0.67742801919556 32.065 > 3 13 S 0.22695016387048 0.25000000000000 0.32257198080444 32.065 > 4 14 S 0.72695016387048 0.25000000000000 0.32257198080444 32.065 > 4 15 S 0.22695016387048 0.25000000000000 0.82257198080444 32.065 > 4 16 S 0.72695016387048 0.25000000000000 0.82257198080444 32.065 > 4 *17 S 0.15865368550672 0.42970070732735 0.08556084593142 32.065 > 5 18 S 0.65865368550672 0.42970070732735 0.08556084593142 32.065 > 5 19 S 0.15865368550672 0.42970070732735 0.58556084593142 32.065 > 5 20 S 0.65865368550672 0.42970070732735 0.58556084593142 32.065 > 5 21 S 0.34134631449328 0.92970070732735 0.41443915406858 32.065 > 6 22 S 0.84134631449328 0.92970070732735 0.41443915406858 32.065 > 6 23 S 0.34134631449328 0.92970070732735 0.91443915406858 32.065 > 6 24 S 0.84134631449328 0.92970070732735 0.91443915406858 32.065 > 6 25 S 0.40865368550672 0.42970070732735 0.16443915406858 32.065 > 7 26 S 0.90865368550672 0.42970070732735 0.16443915406858 32.065 > 7 27 S 0.40865368550672 0.42970070732735 0.66443915406858 32.065 > 7 28 S 0.90865368550672 0.42970070732735 0.66443915406858 32.065 > 7 29 S 0.09134631449328 0.92970070732735 0.33556084593142 32.065 > 8 30 S 0.59134631449328 0.92970070732735 0.33556084593142 32.065 > 8 31 S 0.09134631449328 0.92970070732735 0.83556084593142 32.065 > 8 32 S 0.59134631449328 0.92970070732735 0.83556084593142 32.065 > 8 33 S 0.09134631449328 0.57029929267265 0.33556084593142 32.065 > 9 34 S 0.59134631449328 0.57029929267265 0.33556084593142 32.065 > 9 35 S 0.09134631449328 0.57029929267265 0.83556084593142 32.065 > 9 36 S 0.59134631449328 0.57029929267265 0.83556084593142 32.065 > 9 37 S 0.40865368550672 0.07029929267265 0.16443915406858 32.065 > 10 38 S 0.90865368550672 0.07029929267265 0.16443915406858 32.065 > 10 39 S 0.40865368550672 0.07029929267265 0.66443915406858 32.065 > 10 40 S 0.90865368550672 0.07029929267265 0.66443915406858 32.065 > 10 41 S 0.34134631449328 0.57029929267265 0.41443915406858 32.065 > 11 42 S 0.84134631449328 0.57029929267265 0.41443915406858 32.065 > 11 43 S 0.34134631449328 0.57029929267265 0.91443915406858 32.065 > 11 44 S 0.84134631449328 0.57029929267265 0.91443915406858 32.065 > 11 45 S 0.15865368550672 0.07029929267265 0.08556084593142 32.065 > 12 46 S 0.65865368550672 0.07029929267265 0.08556084593142 32.065 > 12 47 S 0.15865368550672 0.07029929267265 0.58556084593142 32.065 > 12 48 S 0.65865368550672 0.07029929267265 0.58556084593142 32.065 > 12 *49 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 13 50 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 13 51 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 13 52 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 13 53 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 14 54 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 14 55 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 14 56 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 14 57 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 15 58 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 15 59 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 15 60 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 15 61 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 16 62 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 16 63 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 16 64 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 16 *65 Y 0.05274855521971 0.25000000000000 0.22877874635315 88.906 > 17 66 Y 0.55274855521971 0.25000000000000 0.22877874635315 88.906 > 17 67 Y 0.05274855521971 0.25000000000000 0.72877874635315 88.906 > 17 68 Y 0.55274855521971 0.25000000000000 0.72877874635315 88.906 > 17 69 Y 0.44725144478029 0.75000000000000 0.27122125364685 88.906 > 18 70 Y 0.94725144478029 0.75000000000000 0.27122125364685 88.906 > 18 71 Y 0.44725144478029 0.75000000000000 0.77122125364685 88.906 > 18 72 Y 0.94725144478029 0.75000000000000 0.77122125364685 88.906 > 18 73 Y 0.30274855521971 0.25000000000000 0.02122125364685 88.906 > 19 74 Y 0.80274855521971 0.25000000000000 0.02122125364685 88.906 > 19 75 Y 0.30274855521971 0.25000000000000 0.52122125364685 88.906 > 19 76 Y 0.80274855521971 0.25000000000000 0.52122125364685 88.906 > 19 77 Y 0.19725144478029 0.75000000000000 0.47877874635315 88.906 > 20 78 Y 0.69725144478029 0.75000000000000 0.47877874635315 88.906 > 20 79 Y 0.19725144478029 0.75000000000000 0.97877874635315 88.906 > 20 80 Y 0.69725144478029 0.75000000000000 0.97877874635315 88.906 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2337814 0.0000000 0.0000000 0.0000000 8.8964072 0.0000000 0.0000000 0.0000000 8.3451085 -------------------------- Born effective charges -------------------------- 1 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 2 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 3 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 4 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 5 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 6 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 7 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 8 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 9 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 10 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 11 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 12 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 13 Sc 4.7691054 0.1369772 -0.1411942 0.0391476 4.3216032 0.1638649 0.6067556 -0.4549305 4.0829721 14 Sc 4.7691054 -0.1369772 -0.1411942 -0.0391476 4.3216032 -0.1638649 0.6067556 0.4549305 4.0829721 15 Sc 4.7691054 0.1369772 0.1411942 0.0391476 4.3216032 -0.1638649 -0.6067556 0.4549305 4.0829721 16 Sc 4.7691054 -0.1369772 0.1411942 -0.0391476 4.3216032 0.1638649 -0.6067556 -0.4549305 4.0829721 17 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 18 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 19 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 20 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.728 Solver_block: 200 / 320 - Time: 0.743 Solver_block: 300 / 320 - Time: 0.743 Solver_block: 320 / 320 - Time: 0.189 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.420 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:33:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.969068520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.270436270000000 Atomic positions (fractional): 1 S 0.04609967225903 0.75000000000000 0.14514396160889 32.065 2 S 0.95390032774097 0.25000000000000 0.85485603839111 32.065 3 S 0.54609967225903 0.75000000000000 0.35485603839111 32.065 4 S 0.45390032774097 0.25000000000000 0.64514396160889 32.065 5 S 0.31730737101344 0.42970070732735 0.17112169186284 32.065 6 S 0.68269262898656 0.92970070732735 0.82887830813716 32.065 7 S 0.81730737101344 0.42970070732735 0.32887830813716 32.065 8 S 0.18269262898656 0.92970070732735 0.67112169186284 32.065 9 S 0.18269262898656 0.57029929267265 0.67112169186284 32.065 10 S 0.81730737101344 0.07029929267265 0.32887830813716 32.065 11 S 0.68269262898656 0.57029929267265 0.82887830813716 32.065 12 S 0.31730737101344 0.07029929267265 0.17112169186284 32.065 13 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 14 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 15 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 16 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 17 Y 0.10549711043941 0.25000000000000 0.45755749270630 88.906 18 Y 0.89450288956059 0.75000000000000 0.54244250729370 88.906 19 Y 0.60549711043941 0.25000000000000 0.04244250729370 88.906 20 Y 0.39450288956059 0.75000000000000 0.95755749270630 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.938137040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540872540000001 Atomic positions (fractional): 1 S 0.02304983612952 0.75000000000000 0.07257198080444 32.065 > 1 2 S 0.52304983612952 0.75000000000000 0.07257198080444 32.065 > 1 3 S 0.02304983612952 0.75000000000000 0.57257198080444 32.065 > 1 4 S 0.52304983612952 0.75000000000000 0.57257198080444 32.065 > 1 5 S 0.47695016387048 0.25000000000000 0.42742801919556 32.065 > 5 6 S 0.97695016387048 0.25000000000000 0.42742801919556 32.065 > 5 7 S 0.47695016387048 0.25000000000000 0.92742801919556 32.065 > 5 8 S 0.97695016387048 0.25000000000000 0.92742801919556 32.065 > 5 9 S 0.27304983612952 0.75000000000000 0.17742801919556 32.065 > 9 10 S 0.77304983612952 0.75000000000000 0.17742801919556 32.065 > 9 11 S 0.27304983612952 0.75000000000000 0.67742801919556 32.065 > 9 12 S 0.77304983612952 0.75000000000000 0.67742801919556 32.065 > 9 13 S 0.22695016387048 0.25000000000000 0.32257198080444 32.065 > 13 14 S 0.72695016387048 0.25000000000000 0.32257198080444 32.065 > 13 15 S 0.22695016387048 0.25000000000000 0.82257198080444 32.065 > 13 16 S 0.72695016387048 0.25000000000000 0.82257198080444 32.065 > 13 17 S 0.15865368550672 0.42970070732735 0.08556084593142 32.065 > 17 18 S 0.65865368550672 0.42970070732735 0.08556084593142 32.065 > 17 19 S 0.15865368550672 0.42970070732735 0.58556084593142 32.065 > 17 20 S 0.65865368550672 0.42970070732735 0.58556084593142 32.065 > 17 21 S 0.34134631449328 0.92970070732735 0.41443915406858 32.065 > 21 22 S 0.84134631449328 0.92970070732735 0.41443915406858 32.065 > 21 23 S 0.34134631449328 0.92970070732735 0.91443915406858 32.065 > 21 24 S 0.84134631449328 0.92970070732735 0.91443915406858 32.065 > 21 25 S 0.40865368550672 0.42970070732735 0.16443915406858 32.065 > 25 26 S 0.90865368550672 0.42970070732735 0.16443915406858 32.065 > 25 27 S 0.40865368550672 0.42970070732735 0.66443915406858 32.065 > 25 28 S 0.90865368550672 0.42970070732735 0.66443915406858 32.065 > 25 29 S 0.09134631449328 0.92970070732735 0.33556084593142 32.065 > 29 30 S 0.59134631449328 0.92970070732735 0.33556084593142 32.065 > 29 31 S 0.09134631449328 0.92970070732735 0.83556084593142 32.065 > 29 32 S 0.59134631449328 0.92970070732735 0.83556084593142 32.065 > 29 33 S 0.09134631449328 0.57029929267265 0.33556084593142 32.065 > 33 34 S 0.59134631449328 0.57029929267265 0.33556084593142 32.065 > 33 35 S 0.09134631449328 0.57029929267265 0.83556084593142 32.065 > 33 36 S 0.59134631449328 0.57029929267265 0.83556084593142 32.065 > 33 37 S 0.40865368550672 0.07029929267265 0.16443915406858 32.065 > 37 38 S 0.90865368550672 0.07029929267265 0.16443915406858 32.065 > 37 39 S 0.40865368550672 0.07029929267265 0.66443915406858 32.065 > 37 40 S 0.90865368550672 0.07029929267265 0.66443915406858 32.065 > 37 41 S 0.34134631449328 0.57029929267265 0.41443915406858 32.065 > 41 42 S 0.84134631449328 0.57029929267265 0.41443915406858 32.065 > 41 43 S 0.34134631449328 0.57029929267265 0.91443915406858 32.065 > 41 44 S 0.84134631449328 0.57029929267265 0.91443915406858 32.065 > 41 45 S 0.15865368550672 0.07029929267265 0.08556084593142 32.065 > 45 46 S 0.65865368550672 0.07029929267265 0.08556084593142 32.065 > 45 47 S 0.15865368550672 0.07029929267265 0.58556084593142 32.065 > 45 48 S 0.65865368550672 0.07029929267265 0.58556084593142 32.065 > 45 49 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 49 50 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 49 51 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 49 52 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 49 53 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 53 54 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 53 55 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 53 56 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 53 57 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 57 58 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 57 59 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 57 60 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 57 61 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 61 62 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 61 63 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 61 64 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 61 65 Y 0.05274855521971 0.25000000000000 0.22877874635315 88.906 > 65 66 Y 0.55274855521971 0.25000000000000 0.22877874635315 88.906 > 65 67 Y 0.05274855521971 0.25000000000000 0.72877874635315 88.906 > 65 68 Y 0.55274855521971 0.25000000000000 0.72877874635315 88.906 > 65 69 Y 0.44725144478029 0.75000000000000 0.27122125364685 88.906 > 69 70 Y 0.94725144478029 0.75000000000000 0.27122125364685 88.906 > 69 71 Y 0.44725144478029 0.75000000000000 0.77122125364685 88.906 > 69 72 Y 0.94725144478029 0.75000000000000 0.77122125364685 88.906 > 69 73 Y 0.30274855521971 0.25000000000000 0.02122125364685 88.906 > 73 74 Y 0.80274855521971 0.25000000000000 0.02122125364685 88.906 > 73 75 Y 0.30274855521971 0.25000000000000 0.52122125364685 88.906 > 73 76 Y 0.80274855521971 0.25000000000000 0.52122125364685 88.906 > 73 77 Y 0.19725144478029 0.75000000000000 0.47877874635315 88.906 > 77 78 Y 0.69725144478029 0.75000000000000 0.47877874635315 88.906 > 77 79 Y 0.19725144478029 0.75000000000000 0.97877874635315 88.906 > 77 80 Y 0.69725144478029 0.75000000000000 0.97877874635315 88.906 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2337814 0.0000000 0.0000000 0.0000000 8.8964072 0.0000000 0.0000000 0.0000000 8.3451085 -------------------------- Born effective charges -------------------------- 1 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 2 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 3 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 4 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 5 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 6 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 7 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 8 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 9 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 10 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 11 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 12 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 13 Sc 4.7691054 0.1369772 -0.1411942 0.0391476 4.3216032 0.1638649 0.6067556 -0.4549305 4.0829721 14 Sc 4.7691054 -0.1369772 -0.1411942 -0.0391476 4.3216032 -0.1638649 0.6067556 0.4549305 4.0829721 15 Sc 4.7691054 0.1369772 0.1411942 0.0391476 4.3216032 -0.1638649 -0.6067556 0.4549305 4.0829721 16 Sc 4.7691054 -0.1369772 0.1411942 -0.0391476 4.3216032 0.1638649 -0.6067556 -0.4549305 4.0829721 17 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 18 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 19 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 20 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (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 2026-01-07 22:33:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:33:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.969068520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.270436270000000 Atomic positions (fractional): 1 S 0.04609967225903 0.75000000000000 0.14514396160889 32.065 2 S 0.95390032774097 0.25000000000000 0.85485603839111 32.065 3 S 0.54609967225903 0.75000000000000 0.35485603839111 32.065 4 S 0.45390032774097 0.25000000000000 0.64514396160889 32.065 5 S 0.31730737101344 0.42970070732735 0.17112169186284 32.065 6 S 0.68269262898656 0.92970070732735 0.82887830813716 32.065 7 S 0.81730737101344 0.42970070732735 0.32887830813716 32.065 8 S 0.18269262898656 0.92970070732735 0.67112169186284 32.065 9 S 0.18269262898656 0.57029929267265 0.67112169186284 32.065 10 S 0.81730737101344 0.07029929267265 0.32887830813716 32.065 11 S 0.68269262898656 0.57029929267265 0.82887830813716 32.065 12 S 0.31730737101344 0.07029929267265 0.17112169186284 32.065 13 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 14 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 15 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 16 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 17 Y 0.10549711043941 0.25000000000000 0.45755749270630 88.906 18 Y 0.89450288956059 0.75000000000000 0.54244250729370 88.906 19 Y 0.60549711043941 0.25000000000000 0.04244250729370 88.906 20 Y 0.39450288956059 0.75000000000000 0.95755749270630 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.938137040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.377692849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.540872540000001 Atomic positions (fractional): 1 S 0.02304983612952 0.75000000000000 0.07257198080444 32.065 > 1 2 S 0.52304983612952 0.75000000000000 0.07257198080444 32.065 > 1 3 S 0.02304983612952 0.75000000000000 0.57257198080444 32.065 > 1 4 S 0.52304983612952 0.75000000000000 0.57257198080444 32.065 > 1 5 S 0.47695016387048 0.25000000000000 0.42742801919556 32.065 > 5 6 S 0.97695016387048 0.25000000000000 0.42742801919556 32.065 > 5 7 S 0.47695016387048 0.25000000000000 0.92742801919556 32.065 > 5 8 S 0.97695016387048 0.25000000000000 0.92742801919556 32.065 > 5 9 S 0.27304983612952 0.75000000000000 0.17742801919556 32.065 > 9 10 S 0.77304983612952 0.75000000000000 0.17742801919556 32.065 > 9 11 S 0.27304983612952 0.75000000000000 0.67742801919556 32.065 > 9 12 S 0.77304983612952 0.75000000000000 0.67742801919556 32.065 > 9 13 S 0.22695016387048 0.25000000000000 0.32257198080444 32.065 > 13 14 S 0.72695016387048 0.25000000000000 0.32257198080444 32.065 > 13 15 S 0.22695016387048 0.25000000000000 0.82257198080444 32.065 > 13 16 S 0.72695016387048 0.25000000000000 0.82257198080444 32.065 > 13 17 S 0.15865368550672 0.42970070732735 0.08556084593142 32.065 > 17 18 S 0.65865368550672 0.42970070732735 0.08556084593142 32.065 > 17 19 S 0.15865368550672 0.42970070732735 0.58556084593142 32.065 > 17 20 S 0.65865368550672 0.42970070732735 0.58556084593142 32.065 > 17 21 S 0.34134631449328 0.92970070732735 0.41443915406858 32.065 > 21 22 S 0.84134631449328 0.92970070732735 0.41443915406858 32.065 > 21 23 S 0.34134631449328 0.92970070732735 0.91443915406858 32.065 > 21 24 S 0.84134631449328 0.92970070732735 0.91443915406858 32.065 > 21 25 S 0.40865368550672 0.42970070732735 0.16443915406858 32.065 > 25 26 S 0.90865368550672 0.42970070732735 0.16443915406858 32.065 > 25 27 S 0.40865368550672 0.42970070732735 0.66443915406858 32.065 > 25 28 S 0.90865368550672 0.42970070732735 0.66443915406858 32.065 > 25 29 S 0.09134631449328 0.92970070732735 0.33556084593142 32.065 > 29 30 S 0.59134631449328 0.92970070732735 0.33556084593142 32.065 > 29 31 S 0.09134631449328 0.92970070732735 0.83556084593142 32.065 > 29 32 S 0.59134631449328 0.92970070732735 0.83556084593142 32.065 > 29 33 S 0.09134631449328 0.57029929267265 0.33556084593142 32.065 > 33 34 S 0.59134631449328 0.57029929267265 0.33556084593142 32.065 > 33 35 S 0.09134631449328 0.57029929267265 0.83556084593142 32.065 > 33 36 S 0.59134631449328 0.57029929267265 0.83556084593142 32.065 > 33 37 S 0.40865368550672 0.07029929267265 0.16443915406858 32.065 > 37 38 S 0.90865368550672 0.07029929267265 0.16443915406858 32.065 > 37 39 S 0.40865368550672 0.07029929267265 0.66443915406858 32.065 > 37 40 S 0.90865368550672 0.07029929267265 0.66443915406858 32.065 > 37 41 S 0.34134631449328 0.57029929267265 0.41443915406858 32.065 > 41 42 S 0.84134631449328 0.57029929267265 0.41443915406858 32.065 > 41 43 S 0.34134631449328 0.57029929267265 0.91443915406858 32.065 > 41 44 S 0.84134631449328 0.57029929267265 0.91443915406858 32.065 > 41 45 S 0.15865368550672 0.07029929267265 0.08556084593142 32.065 > 45 46 S 0.65865368550672 0.07029929267265 0.08556084593142 32.065 > 45 47 S 0.15865368550672 0.07029929267265 0.58556084593142 32.065 > 45 48 S 0.65865368550672 0.07029929267265 0.58556084593142 32.065 > 45 49 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 49 50 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 49 51 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 49 52 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 49 53 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 53 54 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 53 55 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 53 56 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 53 57 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 57 58 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 57 59 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 57 60 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 57 61 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 61 62 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 61 63 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 61 64 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 61 65 Y 0.05274855521971 0.25000000000000 0.22877874635315 88.906 > 65 66 Y 0.55274855521971 0.25000000000000 0.22877874635315 88.906 > 65 67 Y 0.05274855521971 0.25000000000000 0.72877874635315 88.906 > 65 68 Y 0.55274855521971 0.25000000000000 0.72877874635315 88.906 > 65 69 Y 0.44725144478029 0.75000000000000 0.27122125364685 88.906 > 69 70 Y 0.94725144478029 0.75000000000000 0.27122125364685 88.906 > 69 71 Y 0.44725144478029 0.75000000000000 0.77122125364685 88.906 > 69 72 Y 0.94725144478029 0.75000000000000 0.77122125364685 88.906 > 69 73 Y 0.30274855521971 0.25000000000000 0.02122125364685 88.906 > 73 74 Y 0.80274855521971 0.25000000000000 0.02122125364685 88.906 > 73 75 Y 0.30274855521971 0.25000000000000 0.52122125364685 88.906 > 73 76 Y 0.80274855521971 0.25000000000000 0.52122125364685 88.906 > 73 77 Y 0.19725144478029 0.75000000000000 0.47877874635315 88.906 > 77 78 Y 0.69725144478029 0.75000000000000 0.47877874635315 88.906 > 77 79 Y 0.19725144478029 0.75000000000000 0.97877874635315 88.906 > 77 80 Y 0.69725144478029 0.75000000000000 0.97877874635315 88.906 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2337814 0.0000000 0.0000000 0.0000000 8.8964072 0.0000000 0.0000000 0.0000000 8.3451085 -------------------------- Born effective charges -------------------------- 1 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 2 S -2.2530962 0.0000000 0.8501776 0.0000000 -3.6465399 0.0000000 0.5856059 0.0000000 -2.6515011 3 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 4 S -2.2530962 0.0000000 -0.8501776 0.0000000 -3.6465399 0.0000000 -0.5856059 0.0000000 -2.6515011 5 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 6 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 7 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 8 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 9 S -3.4893943 0.2324950 0.6859589 0.2447418 -2.1530892 -0.1610579 0.5631175 -0.1660332 -2.6941232 10 S -3.4893943 -0.2324950 0.6859589 -0.2447418 -2.1530892 0.1610579 0.5631175 0.1660332 -2.6941232 11 S -3.4893943 0.2324950 -0.6859589 0.2447418 -2.1530892 0.1610579 -0.5631175 0.1660332 -2.6941232 12 S -3.4893943 -0.2324950 -0.6859589 -0.2447418 -2.1530892 -0.1610579 -0.5631175 -0.1660332 -2.6941232 13 Sc 4.7691054 0.1369772 -0.1411942 0.0391476 4.3216032 0.1638649 0.6067556 -0.4549305 4.0829721 14 Sc 4.7691054 -0.1369772 -0.1411942 -0.0391476 4.3216032 -0.1638649 0.6067556 0.4549305 4.0829721 15 Sc 4.7691054 0.1369772 0.1411942 0.0391476 4.3216032 -0.1638649 -0.6067556 0.4549305 4.0829721 16 Sc 4.7691054 -0.1369772 0.1411942 -0.0391476 4.3216032 0.1638649 -0.6067556 -0.4549305 4.0829721 17 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 18 Y 4.4627794 0.0000000 0.0217673 0.0000000 3.6311151 0.0000000 0.1607262 0.0000000 3.9567754 19 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 20 Y 4.4627794 0.0000000 -0.0217673 0.0000000 3.6311151 0.0000000 -0.1607262 0.0000000 3.9567754 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 5 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 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 0.876 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.188 ( 0.000 0.000 0.000) 0.000 6.188 ( 0.000 0.000 0.000) 0.000 6.669 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.311 ( 0.000 0.000 0.000) 0.000 8.411 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.951 ( 0.000 0.000 0.000) 0.000 8.963 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.058 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.093 ( 0.000 0.000 0.000) 0.000 9.162 ( 0.000 0.000 0.000) 0.000 9.294 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 9.531 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.799 ( 0.000 0.000 0.000) 0.000 9.897 ( 0.000 0.000 0.000) 0.000 10.461 ( 0.000 0.000 0.000) 0.000 10.709 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 34.287 0.000 0.000) 34.287 0.740 ( 35.284 0.000 0.000) 35.284 0.975 ( 8.379 0.000 0.000) 8.379 1.403 ( 66.319 0.000 0.000) 66.319 2.118 ( -16.846 0.000 0.000) 16.846 2.610 ( 4.432 0.000 0.000) 4.432 2.878 ( -8.395 0.000 0.000) 8.395 2.965 ( -8.646 0.000 0.000) 8.646 3.002 ( 6.326 0.000 0.000) 6.326 3.005 ( -2.953 0.000 0.000) 2.953 3.183 ( 2.448 0.000 0.000) 2.448 3.459 ( 0.467 0.000 0.000) 0.467 3.688 ( -6.527 0.000 0.000) 6.527 3.735 ( 16.390 0.000 0.000) 16.390 3.971 ( 8.079 0.000 0.000) 8.079 4.132 ( 0.928 0.000 0.000) 0.928 4.207 ( 1.755 0.000 0.000) 1.755 4.288 ( -17.006 0.000 0.000) 17.006 4.461 ( 5.484 0.000 0.000) 5.484 4.715 ( 1.305 0.000 0.000) 1.305 4.909 ( -2.123 0.000 0.000) 2.123 5.044 ( -7.051 0.000 0.000) 7.051 5.086 ( -12.102 0.000 0.000) 12.102 5.127 ( -1.232 0.000 0.000) 1.232 5.146 ( 6.430 0.000 0.000) 6.430 5.523 ( 13.121 0.000 0.000) 13.121 5.527 ( 4.531 0.000 0.000) 4.531 5.725 ( 9.746 0.000 0.000) 9.746 5.759 ( 17.449 0.000 0.000) 17.449 6.005 ( 9.751 0.000 0.000) 9.751 6.163 ( -2.853 0.000 0.000) 2.853 6.172 ( -1.484 0.000 0.000) 1.484 6.626 ( -8.176 0.000 0.000) 8.176 6.650 ( -3.175 0.000 0.000) 3.175 6.805 ( -0.402 0.000 0.000) 0.402 7.353 ( -0.309 0.000 0.000) 0.309 7.463 ( -3.554 0.000 0.000) 3.554 7.837 ( -7.385 0.000 0.000) 7.385 7.931 ( -12.142 0.000 0.000) 12.142 8.057 ( 2.063 0.000 0.000) 2.063 8.148 ( -9.853 0.000 0.000) 9.853 8.165 ( -11.897 0.000 0.000) 11.897 8.467 ( 3.293 0.000 0.000) 3.293 8.594 ( 2.800 0.000 0.000) 2.800 8.719 ( -18.969 0.000 0.000) 18.969 8.771 ( 9.534 0.000 0.000) 9.534 8.863 ( -1.755 0.000 0.000) 1.755 9.043 ( -1.165 0.000 0.000) 1.165 9.087 ( 1.021 0.000 0.000) 1.021 9.127 ( 4.213 0.000 0.000) 4.213 9.149 ( -3.729 0.000 0.000) 3.729 9.228 ( -6.009 0.000 0.000) 6.009 9.255 ( 5.209 0.000 0.000) 5.209 9.512 ( -1.613 0.000 0.000) 1.613 9.646 ( -0.478 0.000 0.000) 0.478 9.677 ( -7.660 0.000 0.000) 7.660 10.083 ( 14.892 0.000 0.000) 14.892 10.701 ( 18.599 0.000 0.000) 18.599 10.776 ( 5.573 0.000 0.000) 5.573 12.051 ( -3.989 0.000 0.000) 3.989 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 7.640 0.000 0.000) 7.640 1.381 ( 20.935 0.000 0.000) 20.935 1.383 ( 29.130 0.000 0.000) 29.130 1.844 ( -2.400 0.000 0.000) 2.400 2.594 ( 22.986 0.000 0.000) 22.986 2.681 ( 10.713 0.000 0.000) 10.713 2.741 ( 8.161 0.000 0.000) 8.161 2.795 ( -6.138 0.000 0.000) 6.138 2.961 ( 0.725 0.000 0.000) 0.725 3.111 ( 2.759 0.000 0.000) 2.759 3.123 ( -6.686 0.000 0.000) 6.686 3.327 ( -14.531 0.000 0.000) 14.531 3.548 ( -5.296 0.000 0.000) 5.296 3.903 ( -15.167 0.000 0.000) 15.167 4.160 ( 21.470 0.000 0.000) 21.470 4.161 ( 5.079 0.000 0.000) 5.079 4.239 ( 13.540 0.000 0.000) 13.540 4.273 ( 6.269 0.000 0.000) 6.269 4.672 ( 11.834 0.000 0.000) 11.834 4.756 ( 1.319 0.000 0.000) 1.319 4.858 ( -2.507 0.000 0.000) 2.507 4.860 ( -9.892 0.000 0.000) 9.892 4.916 ( -4.394 0.000 0.000) 4.394 5.125 ( 2.748 0.000 0.000) 2.748 5.325 ( 10.593 0.000 0.000) 10.593 5.619 ( 3.793 0.000 0.000) 3.793 5.801 ( 12.983 0.000 0.000) 12.983 5.922 ( 8.390 0.000 0.000) 8.390 6.018 ( -7.648 0.000 0.000) 7.648 6.120 ( -5.157 0.000 0.000) 5.157 6.151 ( 15.912 0.000 0.000) 15.912 6.246 ( 12.615 0.000 0.000) 12.615 6.310 ( -22.051 0.000 0.000) 22.051 6.542 ( -7.562 0.000 0.000) 7.562 6.820 ( 2.691 0.000 0.000) 2.691 7.355 ( 0.898 0.000 0.000) 0.898 7.361 ( -6.150 0.000 0.000) 6.150 7.674 ( -12.069 0.000 0.000) 12.069 7.684 ( -7.399 0.000 0.000) 7.399 7.854 ( -17.590 0.000 0.000) 17.590 8.009 ( -3.384 0.000 0.000) 3.384 8.074 ( 0.227 0.000 0.000) 0.227 8.360 ( -14.462 0.000 0.000) 14.462 8.465 ( -10.759 0.000 0.000) 10.759 8.537 ( 3.730 0.000 0.000) 3.730 8.890 ( -2.435 0.000 0.000) 2.435 8.953 ( 6.344 0.000 0.000) 6.344 9.001 ( -2.807 0.000 0.000) 2.807 9.023 ( -0.613 0.000 0.000) 0.613 9.114 ( 1.339 0.000 0.000) 1.339 9.207 ( 3.670 0.000 0.000) 3.670 9.239 ( 3.814 0.000 0.000) 3.814 9.295 ( -0.665 0.000 0.000) 0.665 9.472 ( -2.220 0.000 0.000) 2.220 9.573 ( -2.325 0.000 0.000) 2.325 9.622 ( -1.862 0.000 0.000) 1.862 10.419 ( 16.655 0.000 0.000) 16.655 10.883 ( 3.607 0.000 0.000) 3.607 11.100 ( 19.051 0.000 0.000) 19.051 11.930 ( -7.731 0.000 0.000) 7.731 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.629 0.000 0.000) 4.629 1.389 ( -7.311 0.000 0.000) 7.311 1.915 ( 22.750 0.000 0.000) 22.750 2.249 ( 28.913 0.000 0.000) 28.913 2.325 ( -17.531 0.000 0.000) 17.531 2.713 ( -7.700 0.000 0.000) 7.700 2.930 ( 9.450 0.000 0.000) 9.450 2.951 ( -14.895 0.000 0.000) 14.895 2.957 ( 4.253 0.000 0.000) 4.253 2.963 ( -7.613 0.000 0.000) 7.613 3.085 ( -4.592 0.000 0.000) 4.592 3.113 ( -3.062 0.000 0.000) 3.062 3.592 ( 5.907 0.000 0.000) 5.907 3.683 ( -5.805 0.000 0.000) 5.805 4.437 ( 8.470 0.000 0.000) 8.470 4.509 ( 8.856 0.000 0.000) 8.856 4.513 ( 11.576 0.000 0.000) 11.576 4.534 ( 26.645 0.000 0.000) 26.645 4.695 ( -3.689 0.000 0.000) 3.689 4.717 ( -3.640 0.000 0.000) 3.640 4.772 ( -3.087 0.000 0.000) 3.087 4.807 ( -2.851 0.000 0.000) 2.851 4.927 ( 9.612 0.000 0.000) 9.612 5.344 ( 17.913 0.000 0.000) 17.913 5.513 ( -9.235 0.000 0.000) 9.235 5.607 ( -20.958 0.000 0.000) 20.958 5.656 ( -0.892 0.000 0.000) 0.892 5.733 ( -17.898 0.000 0.000) 17.898 6.048 ( 3.840 0.000 0.000) 3.840 6.057 ( 9.323 0.000 0.000) 9.323 6.124 ( 0.587 0.000 0.000) 0.587 6.337 ( -12.106 0.000 0.000) 12.106 6.459 ( 9.558 0.000 0.000) 9.558 6.469 ( 7.341 0.000 0.000) 7.341 6.948 ( 10.709 0.000 0.000) 10.709 7.204 ( -10.430 0.000 0.000) 10.430 7.407 ( 4.402 0.000 0.000) 4.402 7.473 ( -6.032 0.000 0.000) 6.032 7.516 ( -11.814 0.000 0.000) 11.814 7.532 ( -7.266 0.000 0.000) 7.266 8.008 ( 2.859 0.000 0.000) 2.859 8.085 ( -1.144 0.000 0.000) 1.144 8.160 ( -2.833 0.000 0.000) 2.833 8.256 ( -8.570 0.000 0.000) 8.570 8.625 ( 5.018 0.000 0.000) 5.018 8.749 ( -7.136 0.000 0.000) 7.136 9.012 ( 0.590 0.000 0.000) 0.590 9.017 ( -0.103 0.000 0.000) 0.103 9.059 ( 4.005 0.000 0.000) 4.005 9.118 ( -1.471 0.000 0.000) 1.471 9.266 ( 1.624 0.000 0.000) 1.624 9.277 ( -0.275 0.000 0.000) 0.275 9.335 ( 4.736 0.000 0.000) 4.736 9.417 ( -3.285 0.000 0.000) 3.285 9.558 ( 0.260 0.000 0.000) 0.260 9.579 ( -1.854 0.000 0.000) 1.854 10.722 ( 11.999 0.000 0.000) 11.999 10.887 ( -3.807 0.000 0.000) 3.807 11.457 ( 15.528 0.000 0.000) 15.528 11.734 ( -11.496 0.000 0.000) 11.496 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 24.079 0.000) 24.079 0.750 ( 0.000 34.412 0.000) 34.412 1.121 ( 0.000 15.621 0.000) 15.621 1.181 ( 0.000 46.696 0.000) 46.696 2.193 ( 0.000 -9.709 0.000) 9.709 2.529 ( 0.000 -1.024 0.000) 1.024 2.740 ( 0.000 -20.931 0.000) 20.931 2.993 ( 0.000 4.677 0.000) 4.677 3.067 ( 0.000 0.580 0.000) 0.580 3.110 ( 0.000 -2.761 0.000) 2.761 3.148 ( 0.000 12.127 0.000) 12.127 3.505 ( 0.000 3.187 0.000) 3.187 3.609 ( 0.000 1.987 0.000) 1.987 3.872 ( 0.000 -0.880 0.000) 0.880 4.068 ( 0.000 -2.025 0.000) 2.025 4.131 ( 0.000 -4.502 0.000) 4.502 4.267 ( 0.000 20.203 0.000) 20.203 4.396 ( 0.000 -3.356 0.000) 3.356 4.547 ( 0.000 0.149 0.000) 0.149 4.672 ( 0.000 -14.652 0.000) 14.652 4.703 ( 0.000 19.939 0.000) 19.939 5.051 ( 0.000 1.904 0.000) 1.904 5.102 ( 0.000 -2.636 0.000) 2.636 5.326 ( 0.000 -1.354 0.000) 1.354 5.414 ( 0.000 -5.429 0.000) 5.429 5.445 ( 0.000 14.886 0.000) 14.886 5.449 ( 0.000 -1.842 0.000) 1.842 5.483 ( 0.000 -2.251 0.000) 2.251 5.799 ( 0.000 8.312 0.000) 8.312 5.948 ( 0.000 2.191 0.000) 2.191 6.256 ( 0.000 7.749 0.000) 7.749 6.584 ( 0.000 -7.207 0.000) 7.207 6.595 ( 0.000 -9.975 0.000) 9.975 6.669 ( 0.000 2.132 0.000) 2.132 6.845 ( 0.000 1.837 0.000) 1.837 7.292 ( 0.000 -5.280 0.000) 5.280 7.300 ( 0.000 -4.694 0.000) 4.694 7.438 ( 0.000 -12.612 0.000) 12.612 7.731 ( 0.000 -8.683 0.000) 8.683 7.953 ( 0.000 -3.654 0.000) 3.654 8.350 ( 0.000 -1.935 0.000) 1.935 8.425 ( 0.000 5.941 0.000) 5.941 8.449 ( 0.000 3.099 0.000) 3.099 8.518 ( 0.000 5.800 0.000) 5.800 8.594 ( 0.000 -5.536 0.000) 5.536 8.802 ( 0.000 -10.196 0.000) 10.196 8.957 ( 0.000 0.826 0.000) 0.826 8.963 ( 0.000 -4.393 0.000) 4.393 9.003 ( 0.000 -2.942 0.000) 2.942 9.115 ( 0.000 2.346 0.000) 2.346 9.174 ( 0.000 4.053 0.000) 4.053 9.216 ( 0.000 -5.308 0.000) 5.308 9.353 ( 0.000 1.690 0.000) 1.690 9.524 ( 0.000 -4.853 0.000) 4.853 9.530 ( 0.000 0.268 0.000) 0.268 9.759 ( 0.000 -3.572 0.000) 3.572 10.292 ( 0.000 22.961 0.000) 22.961 10.500 ( 0.000 3.430 0.000) 3.430 10.706 ( 0.000 -0.583 0.000) 0.583 11.272 ( 0.000 -6.073 0.000) 6.073 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 23.026 11.645 0.000) 25.804 1.031 ( 23.132 18.726 0.000) 29.762 1.187 ( 6.996 13.850 0.000) 15.517 1.740 ( 29.682 16.823 0.000) 34.118 2.038 ( 3.314 2.351 0.000) 4.063 2.556 ( 2.796 -2.922 0.000) 4.044 2.854 ( 4.955 -12.322 0.000) 13.281 2.941 ( -7.480 -1.954 0.000) 7.731 3.027 ( -8.307 7.535 0.000) 11.215 3.104 ( 5.692 7.416 0.000) 9.349 3.112 ( -2.356 0.089 0.000) 2.358 3.531 ( -0.734 3.227 0.000) 3.309 3.682 ( 1.771 1.794 0.000) 2.521 3.891 ( -0.555 6.178 0.000) 6.203 3.933 ( 5.745 -2.871 0.000) 6.422 4.088 ( -2.009 -5.437 0.000) 5.796 4.224 ( -0.467 9.705 0.000) 9.716 4.361 ( -3.658 -0.032 0.000) 3.658 4.652 ( 3.912 10.631 0.000) 11.328 4.722 ( 0.170 0.154 0.000) 0.230 4.731 ( 8.187 2.512 0.000) 8.563 4.939 ( -10.532 -3.465 0.000) 11.087 5.149 ( 6.957 3.593 0.000) 7.830 5.345 ( -10.335 5.546 0.000) 11.729 5.371 ( -1.196 9.665 0.000) 9.739 5.493 ( 10.215 0.363 0.000) 10.221 5.499 ( 4.222 -2.602 0.000) 4.959 5.637 ( 10.587 -5.458 0.000) 11.911 5.843 ( 10.220 9.229 0.000) 13.770 6.008 ( 4.282 -1.477 0.000) 4.530 6.263 ( 1.210 8.986 0.000) 9.067 6.288 ( -10.599 8.452 0.000) 13.556 6.540 ( -6.334 -8.293 0.000) 10.435 6.598 ( -1.907 -4.102 0.000) 4.524 6.816 ( -1.905 0.305 0.000) 1.930 7.294 ( 0.008 -4.304 0.000) 4.304 7.425 ( -1.259 -10.509 0.000) 10.584 7.660 ( -6.370 -8.450 0.000) 10.582 7.714 ( 9.073 -18.661 0.000) 20.749 7.944 ( -0.863 -6.118 0.000) 6.178 8.167 ( -15.035 3.043 0.000) 15.340 8.233 ( -13.371 3.743 0.000) 13.885 8.439 ( 3.086 -5.320 0.000) 6.150 8.474 ( -5.325 -1.331 0.000) 5.489 8.728 ( -1.124 -3.075 0.000) 3.274 8.749 ( -9.666 3.379 0.000) 10.239 8.853 ( 2.348 -15.353 0.000) 15.532 8.948 ( 4.210 5.009 0.000) 6.543 9.035 ( -0.506 -1.250 0.000) 1.349 9.121 ( 0.616 2.699 0.000) 2.768 9.212 ( 1.222 -0.068 0.000) 1.224 9.248 ( 3.651 -0.338 0.000) 3.667 9.323 ( -4.625 4.338 0.000) 6.341 9.508 ( -1.724 -0.095 0.000) 1.726 9.527 ( 2.471 -5.307 0.000) 5.855 9.655 ( -6.746 -2.062 0.000) 7.054 10.393 ( 9.277 20.880 0.000) 22.848 10.714 ( 16.813 1.307 0.000) 16.864 10.788 ( 7.023 0.650 0.000) 7.053 11.610 ( 15.027 -23.172 0.000) 27.618 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 7.353 4.639 0.000) 8.694 1.505 ( 22.845 7.519 0.000) 24.050 1.509 ( 10.734 6.709 0.000) 12.658 1.681 ( 3.602 -10.002 0.000) 10.631 2.633 ( 3.074 -6.441 0.000) 7.137 2.790 ( -1.538 8.770 0.000) 8.904 2.794 ( -3.654 -2.100 0.000) 4.215 2.804 ( 19.878 6.966 0.000) 21.063 2.899 ( 0.638 -3.153 0.000) 3.217 3.079 ( 1.651 2.504 0.000) 3.000 3.186 ( 0.171 5.042 0.000) 5.045 3.361 ( -14.430 1.885 0.000) 14.553 3.591 ( 0.564 7.584 0.000) 7.605 3.991 ( -3.670 6.525 0.000) 7.487 4.165 ( 9.389 -4.886 0.000) 10.584 4.182 ( 12.495 2.668 0.000) 12.777 4.267 ( 12.820 6.420 0.000) 14.338 4.391 ( 10.112 7.565 0.000) 12.628 4.730 ( 0.924 -2.145 0.000) 2.336 4.732 ( -8.300 -3.034 0.000) 8.837 4.819 ( 9.793 10.334 0.000) 14.237 4.874 ( 4.908 4.254 0.000) 6.495 5.129 ( -9.776 13.173 0.000) 16.404 5.234 ( -0.513 7.139 0.000) 7.158 5.415 ( 9.270 7.494 0.000) 11.920 5.569 ( 1.565 -4.085 0.000) 4.374 5.762 ( 13.310 -3.222 0.000) 13.694 5.819 ( 6.559 -7.804 0.000) 10.194 6.040 ( -2.983 -5.683 0.000) 6.419 6.090 ( 1.210 4.968 0.000) 5.113 6.168 ( 6.813 2.811 0.000) 7.370 6.285 ( -18.481 -2.844 0.000) 18.698 6.345 ( 6.832 7.368 0.000) 10.048 6.510 ( -6.956 -2.745 0.000) 7.478 6.822 ( 3.396 -0.426 0.000) 3.423 7.293 ( 0.013 -3.994 0.000) 3.994 7.379 ( -3.644 -2.258 0.000) 4.287 7.502 ( -8.157 -12.432 0.000) 14.869 7.714 ( -5.358 -4.758 0.000) 7.166 7.898 ( -12.936 -6.040 0.000) 14.277 7.911 ( -8.589 -3.223 0.000) 9.174 7.930 ( -5.761 -2.359 0.000) 6.225 8.234 ( -12.460 -6.544 0.000) 14.074 8.377 ( -8.681 -6.295 0.000) 10.723 8.679 ( -0.239 7.971 0.000) 7.974 8.778 ( 5.894 -6.561 0.000) 8.819 8.796 ( -4.618 -9.173 0.000) 10.270 9.015 ( -1.358 -1.192 0.000) 1.807 9.092 ( 5.809 3.190 0.000) 6.627 9.139 ( 1.006 2.114 0.000) 2.341 9.247 ( -1.105 5.234 0.000) 5.350 9.273 ( -0.768 -1.519 0.000) 1.702 9.277 ( 3.717 0.675 0.000) 3.777 9.474 ( -1.553 0.155 0.000) 1.561 9.558 ( 0.125 -4.483 0.000) 4.485 9.559 ( -2.373 -1.266 0.000) 2.689 10.630 ( 12.599 16.321 0.000) 20.618 10.922 ( 5.441 3.170 0.000) 6.297 11.088 ( 17.561 -1.149 0.000) 17.599 11.734 ( -0.804 -15.455 0.000) 15.476 ======================= Grid point 10 (8/60) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 3.929 2.697 0.000) 4.765 1.388 ( -7.196 0.395 0.000) 7.207 1.950 ( 18.397 -0.180 0.000) 18.398 2.065 ( 13.723 -10.814 0.000) 17.472 2.541 ( -7.859 10.614 0.000) 13.207 2.595 ( -5.439 -6.501 0.000) 8.476 2.879 ( 8.757 -4.388 0.000) 9.794 2.901 ( 0.040 -1.069 0.000) 1.070 2.987 ( 3.258 -0.064 0.000) 3.259 3.018 ( -12.781 4.703 0.000) 13.619 3.082 ( -6.373 -3.090 0.000) 7.083 3.135 ( -7.014 2.846 0.000) 7.570 3.809 ( 7.879 20.029 0.000) 21.523 3.895 ( -3.708 16.843 0.000) 17.246 4.364 ( 8.686 -4.513 0.000) 9.788 4.455 ( 8.364 -1.489 0.000) 8.495 4.634 ( 6.862 -1.023 0.000) 6.938 4.670 ( 13.690 9.675 0.000) 16.764 4.672 ( 20.117 5.723 0.000) 20.915 4.749 ( 0.124 3.162 0.000) 3.164 4.916 ( -3.132 7.162 0.000) 7.817 4.919 ( -8.186 14.684 0.000) 16.812 4.988 ( 7.641 5.422 0.000) 9.370 5.292 ( 8.712 -1.631 0.000) 8.864 5.512 ( -7.937 -6.966 0.000) 10.560 5.535 ( -23.636 0.463 0.000) 23.640 5.723 ( 2.203 9.032 0.000) 9.297 5.871 ( -3.164 2.830 0.000) 4.245 6.000 ( -1.508 -0.597 0.000) 1.622 6.023 ( 2.507 -3.074 0.000) 3.966 6.081 ( 4.859 -3.426 0.000) 5.945 6.292 ( -9.120 -3.518 0.000) 9.775 6.445 ( 7.281 -0.847 0.000) 7.330 6.481 ( 4.282 1.208 0.000) 4.449 6.965 ( 10.829 0.737 0.000) 10.854 7.232 ( -12.091 1.790 0.000) 12.223 7.303 ( 1.075 -5.255 0.000) 5.364 7.355 ( -4.985 -10.039 0.000) 11.209 7.585 ( -4.446 3.257 0.000) 5.512 7.616 ( -8.392 0.482 0.000) 8.406 7.831 ( -0.147 -13.405 0.000) 13.406 7.872 ( -3.263 -14.255 0.000) 14.624 8.101 ( 0.124 -5.028 0.000) 5.030 8.193 ( -7.729 -5.079 0.000) 9.248 8.683 ( 0.640 4.097 0.000) 4.146 8.715 ( -2.781 -2.204 0.000) 3.549 8.895 ( 4.940 -6.129 0.000) 7.872 8.974 ( -2.812 -3.386 0.000) 4.401 9.151 ( 0.640 3.812 0.000) 3.865 9.153 ( 0.221 2.423 0.000) 2.433 9.248 ( 0.773 0.465 0.000) 0.902 9.256 ( -0.330 -0.915 0.000) 0.972 9.366 ( 4.112 1.534 0.000) 4.389 9.434 ( -2.523 1.003 0.000) 2.715 9.539 ( -0.135 -1.615 0.000) 1.621 9.546 ( -0.761 -2.761 0.000) 2.864 10.860 ( 8.883 11.309 0.000) 14.380 10.968 ( -1.405 6.794 0.000) 6.938 11.410 ( 13.561 -4.172 0.000) 14.189 11.635 ( -8.221 -8.531 0.000) 11.848 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 18.676 0.000) 18.676 1.269 ( 0.000 -4.158 0.000) 4.158 1.445 ( 0.000 29.730 0.000) 29.730 1.783 ( 0.000 6.762 0.000) 6.762 2.056 ( 0.000 -2.034 0.000) 2.034 2.238 ( 0.000 -22.326 0.000) 22.326 2.636 ( 0.000 11.651 0.000) 11.651 2.911 ( 0.000 -10.719 0.000) 10.719 3.199 ( 0.000 10.503 0.000) 10.503 3.227 ( 0.000 11.087 0.000) 11.087 3.322 ( 0.000 1.907 0.000) 1.907 3.450 ( 0.000 -8.147 0.000) 8.147 3.748 ( 0.000 9.482 0.000) 9.482 3.885 ( 0.000 3.187 0.000) 3.187 3.965 ( 0.000 -8.465 0.000) 8.465 4.004 ( 0.000 -6.784 0.000) 6.784 4.346 ( 0.000 0.288 0.000) 0.288 4.430 ( 0.000 -7.564 0.000) 7.564 4.557 ( 0.000 5.025 0.000) 5.025 4.560 ( 0.000 1.379 0.000) 1.379 5.106 ( 0.000 4.919 0.000) 4.919 5.110 ( 0.000 3.064 0.000) 3.064 5.129 ( 0.000 5.724 0.000) 5.724 5.269 ( 0.000 -8.058 0.000) 8.058 5.411 ( 0.000 -1.197 0.000) 1.197 5.422 ( 0.000 -2.387 0.000) 2.387 5.489 ( 0.000 25.269 0.000) 25.269 5.701 ( 0.000 7.947 0.000) 7.947 5.939 ( 0.000 -1.347 0.000) 1.347 6.051 ( 0.000 14.655 0.000) 14.655 6.240 ( 0.000 -23.921 0.000) 23.921 6.367 ( 0.000 -13.281 0.000) 13.281 6.522 ( 0.000 16.275 0.000) 16.275 6.742 ( 0.000 4.709 0.000) 4.709 6.843 ( 0.000 -3.049 0.000) 3.049 6.953 ( 0.000 -24.557 0.000) 24.557 7.175 ( 0.000 -3.195 0.000) 3.195 7.197 ( 0.000 -4.090 0.000) 4.090 7.742 ( 0.000 4.682 0.000) 4.682 7.854 ( 0.000 -5.278 0.000) 5.278 8.329 ( 0.000 0.566 0.000) 0.566 8.408 ( 0.000 -7.532 0.000) 7.532 8.511 ( 0.000 2.110 0.000) 2.110 8.512 ( 0.000 1.991 0.000) 1.991 8.632 ( 0.000 4.204 0.000) 4.204 8.694 ( 0.000 -2.282 0.000) 2.282 8.899 ( 0.000 -0.994 0.000) 0.994 8.928 ( 0.000 -3.245 0.000) 3.245 9.001 ( 0.000 3.512 0.000) 3.512 9.101 ( 0.000 -5.397 0.000) 5.397 9.178 ( 0.000 3.013 0.000) 3.013 9.219 ( 0.000 -0.182 0.000) 0.182 9.399 ( 0.000 2.448 0.000) 2.448 9.454 ( 0.000 -2.667 0.000) 2.667 9.566 ( 0.000 3.401 0.000) 3.401 9.662 ( 0.000 -5.052 0.000) 5.052 10.590 ( 0.000 4.472 0.000) 4.472 10.671 ( 0.000 -2.837 0.000) 2.837 10.744 ( 0.000 18.675 0.000) 18.675 11.076 ( 0.000 -12.385 0.000) 12.385 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 12.107 13.613 0.000) 18.218 1.341 ( 6.886 -1.844 0.000) 7.129 1.406 ( 2.638 15.599 0.000) 15.820 1.680 ( -10.537 -10.223 0.000) 14.681 2.327 ( 27.520 10.988 0.000) 29.633 2.565 ( 17.786 -13.061 0.000) 22.066 2.597 ( -2.504 7.995 0.000) 8.378 2.820 ( -7.241 -9.784 0.000) 12.172 3.187 ( -1.012 11.470 0.000) 11.515 3.266 ( -5.952 4.924 0.000) 7.725 3.301 ( 4.448 10.339 0.000) 11.255 3.494 ( 0.392 -6.424 0.000) 6.436 3.754 ( 1.176 5.197 0.000) 5.328 3.893 ( 0.538 -5.087 0.000) 5.116 3.896 ( 3.207 0.530 0.000) 3.251 3.971 ( -0.192 -5.543 0.000) 5.547 4.387 ( 4.229 3.228 0.000) 5.320 4.464 ( -2.854 11.019 0.000) 11.383 4.494 ( 5.445 -6.891 0.000) 8.783 4.683 ( 2.725 -8.446 0.000) 8.875 5.014 ( -4.045 11.050 0.000) 11.767 5.182 ( 7.722 10.654 0.000) 13.158 5.265 ( -0.591 -10.054 0.000) 10.071 5.271 ( 9.426 3.580 0.000) 10.083 5.461 ( 3.838 0.296 0.000) 3.849 5.472 ( -0.030 17.866 0.000) 17.866 5.520 ( 6.676 -4.877 0.000) 8.267 5.664 ( -2.594 7.582 0.000) 8.014 5.948 ( 0.349 -1.568 0.000) 1.606 6.125 ( 6.490 14.483 0.000) 15.871 6.236 ( -1.208 -20.795 0.000) 20.830 6.366 ( -1.822 -5.648 0.000) 5.934 6.529 ( 0.554 15.269 0.000) 15.279 6.579 ( -8.083 6.648 0.000) 10.466 6.765 ( -5.232 -6.596 0.000) 8.419 6.948 ( -0.427 -24.734 0.000) 24.738 7.225 ( 2.061 -0.852 0.000) 2.230 7.335 ( 6.969 -12.862 0.000) 14.629 7.684 ( -5.509 5.332 0.000) 7.667 7.813 ( -3.971 -6.283 0.000) 7.433 8.246 ( -8.990 4.141 0.000) 9.898 8.314 ( -14.334 4.024 0.000) 14.888 8.349 ( -3.210 -4.972 0.000) 5.918 8.405 ( -13.052 -4.279 0.000) 13.736 8.640 ( 0.305 -2.927 0.000) 2.943 8.661 ( -2.294 -2.936 0.000) 3.726 8.852 ( -0.984 5.661 0.000) 5.746 8.969 ( 0.722 -4.787 0.000) 4.841 9.060 ( 5.641 5.370 0.000) 7.788 9.164 ( 4.583 -3.990 0.000) 6.077 9.186 ( 0.450 3.069 0.000) 3.102 9.236 ( 0.984 -1.318 0.000) 1.644 9.391 ( -1.547 2.633 0.000) 3.054 9.447 ( 0.339 -2.851 0.000) 2.871 9.528 ( -2.688 2.275 0.000) 3.522 9.594 ( -4.705 -3.411 0.000) 5.811 10.753 ( 13.374 2.033 0.000) 13.528 10.787 ( 9.863 -0.891 0.000) 9.903 10.829 ( 7.570 19.173 0.000) 20.613 11.208 ( 9.955 -16.877 0.000) 19.594 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 6.794 11.008 0.000) 12.935 1.524 ( -4.124 -1.061 0.000) 4.258 1.556 ( 13.034 -4.521 0.000) 13.796 1.566 ( 10.516 -3.097 0.000) 10.963 2.573 ( 0.168 2.404 0.000) 2.410 2.694 ( -2.852 -6.719 0.000) 7.299 2.764 ( 11.711 -0.092 0.000) 11.712 2.827 ( 8.514 -4.580 0.000) 9.668 3.025 ( -12.895 9.998 0.000) 16.317 3.166 ( -7.203 -1.657 0.000) 7.391 3.297 ( -5.519 5.081 0.000) 7.502 3.372 ( -10.363 -1.368 0.000) 10.453 3.938 ( 23.581 19.642 0.000) 30.690 4.053 ( 7.825 -0.325 0.000) 7.831 4.067 ( 10.045 -2.973 0.000) 10.476 4.195 ( 21.888 -4.002 0.000) 22.251 4.419 ( 0.406 8.749 0.000) 8.758 4.542 ( 11.440 5.965 0.000) 12.902 4.619 ( -6.459 -7.891 0.000) 10.197 4.643 ( 9.356 -3.955 0.000) 10.157 5.040 ( 4.226 10.788 0.000) 11.587 5.253 ( -0.952 -4.763 0.000) 4.857 5.272 ( -2.721 20.458 0.000) 20.638 5.386 ( 1.605 5.986 0.000) 6.198 5.508 ( -0.035 1.260 0.000) 1.260 5.574 ( 8.470 6.871 0.000) 10.907 5.629 ( 3.589 -8.656 0.000) 9.371 5.706 ( 8.380 -1.281 0.000) 8.477 5.933 ( -1.548 -0.852 0.000) 1.767 6.144 ( -8.618 -11.852 0.000) 14.654 6.235 ( -1.859 6.541 0.000) 6.800 6.285 ( -0.347 5.296 0.000) 5.307 6.480 ( -2.745 4.833 0.000) 5.559 6.544 ( 0.977 12.134 0.000) 12.173 6.738 ( 3.643 -9.917 0.000) 10.566 6.942 ( -0.001 -25.503 0.000) 25.503 7.239 ( -0.513 0.023 0.000) 0.513 7.381 ( -1.383 -15.348 0.000) 15.411 7.527 ( -9.416 6.042 0.000) 11.188 7.683 ( -9.369 -8.652 0.000) 12.753 8.000 ( -13.758 4.134 0.000) 14.366 8.031 ( -10.764 8.985 0.000) 14.021 8.104 ( -12.942 -5.632 0.000) 14.114 8.225 ( -8.851 -8.457 0.000) 12.242 8.654 ( 1.416 -2.422 0.000) 2.805 8.674 ( 3.791 -3.326 0.000) 5.043 8.833 ( -1.611 6.565 0.000) 6.760 8.954 ( -2.095 -4.505 0.000) 4.968 9.174 ( 4.297 4.162 0.000) 5.982 9.193 ( 0.364 2.661 0.000) 2.686 9.241 ( -0.284 -1.711 0.000) 1.734 9.251 ( 2.882 -2.629 0.000) 3.901 9.361 ( -0.079 4.869 0.000) 4.870 9.460 ( 0.615 -4.588 0.000) 4.629 9.486 ( -1.369 1.180 0.000) 1.808 9.523 ( -2.052 -1.988 0.000) 2.857 10.995 ( 9.491 3.243 0.000) 10.029 11.006 ( 8.391 17.781 0.000) 19.661 11.053 ( 13.901 -2.143 0.000) 14.065 11.377 ( 5.256 -17.155 0.000) 17.942 ======================= Grid point 17 (12/60) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 2.180 12.850 0.000) 13.034 1.475 ( -1.229 9.111 0.000) 9.193 1.762 ( 6.431 -16.053 0.000) 17.293 1.772 ( 5.922 -15.131 0.000) 16.249 2.600 ( 3.933 6.113 0.000) 7.269 2.755 ( 7.529 -7.055 0.000) 10.318 2.763 ( -11.352 10.170 0.000) 15.242 2.926 ( 6.055 1.863 0.000) 6.335 2.942 ( -4.750 -4.535 0.000) 6.567 2.996 ( 2.448 -3.957 0.000) 4.653 3.111 ( -10.503 3.714 0.000) 11.140 3.161 ( -9.616 -0.663 0.000) 9.639 4.175 ( 4.503 7.042 0.000) 8.358 4.246 ( -1.572 14.351 0.000) 14.437 4.270 ( 8.444 -3.875 0.000) 9.290 4.410 ( -3.570 -3.757 0.000) 5.183 4.692 ( 23.855 7.535 0.000) 25.017 4.772 ( 22.610 2.075 0.000) 22.705 4.806 ( 10.617 5.943 0.000) 12.167 4.885 ( 13.533 0.832 0.000) 13.559 5.095 ( 2.023 5.053 0.000) 5.443 5.131 ( -10.411 12.977 0.000) 16.637 5.172 ( -8.307 1.927 0.000) 8.528 5.316 ( -8.710 -1.074 0.000) 8.776 5.474 ( -1.219 7.046 0.000) 7.151 5.588 ( -12.278 9.445 0.000) 15.491 5.712 ( 5.885 -11.990 0.000) 13.356 5.835 ( 0.409 -5.625 0.000) 5.640 5.970 ( 0.775 2.581 0.000) 2.695 6.024 ( 9.630 -1.526 0.000) 9.750 6.119 ( -7.025 5.804 0.000) 9.112 6.215 ( -7.938 -3.721 0.000) 8.767 6.512 ( 3.860 10.867 0.000) 11.532 6.558 ( -0.278 8.657 0.000) 8.661 6.864 ( 6.850 -14.497 0.000) 16.034 6.944 ( -0.638 -24.332 0.000) 24.340 7.230 ( 0.646 0.155 0.000) 0.664 7.328 ( -8.910 4.408 0.000) 9.941 7.352 ( 0.487 -12.566 0.000) 12.575 7.455 ( -9.844 -8.336 0.000) 12.899 7.821 ( -3.737 5.119 0.000) 6.338 7.847 ( -6.049 8.677 0.000) 10.578 7.962 ( -0.658 -7.330 0.000) 7.360 8.043 ( -7.528 -8.809 0.000) 11.587 8.705 ( 3.354 1.691 0.000) 3.756 8.777 ( 5.562 -4.711 0.000) 7.289 8.779 ( -3.492 4.852 0.000) 5.978 8.884 ( -4.567 -4.821 0.000) 6.641 9.206 ( 0.870 2.367 0.000) 2.522 9.218 ( 0.189 2.845 0.000) 2.851 9.243 ( 0.640 -0.912 0.000) 1.114 9.261 ( -0.829 -0.607 0.000) 1.027 9.405 ( 3.128 2.643 0.000) 4.095 9.457 ( -1.809 1.382 0.000) 2.276 9.476 ( 0.969 -3.587 0.000) 3.715 9.496 ( -0.971 -2.161 0.000) 2.369 11.134 ( 3.570 8.357 0.000) 9.087 11.134 ( 3.488 12.948 0.000) 13.409 11.292 ( 8.950 -6.664 0.000) 11.158 11.408 ( -2.182 -12.120 0.000) 12.314 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 0.000 22.506) 22.506 0.694 ( 0.000 0.000 33.420) 33.420 1.064 ( 0.000 0.000 16.267) 16.267 1.077 ( 0.000 0.000 51.963) 51.963 2.211 ( 0.000 0.000 -11.289) 11.289 2.379 ( 0.000 0.000 -16.374) 16.374 2.889 ( 0.000 0.000 -5.644) 5.644 2.906 ( 0.000 0.000 -7.373) 7.373 2.942 ( 0.000 0.000 -1.700) 1.700 3.070 ( 0.000 0.000 2.651) 2.651 3.266 ( 0.000 0.000 7.714) 7.714 3.449 ( 0.000 0.000 0.850) 0.850 3.562 ( 0.000 0.000 -17.754) 17.754 3.663 ( 0.000 0.000 9.276) 9.276 3.960 ( 0.000 0.000 -1.065) 1.065 4.170 ( 0.000 0.000 5.519) 5.519 4.334 ( 0.000 0.000 14.521) 14.521 4.440 ( 0.000 0.000 0.922) 0.922 4.456 ( 0.000 0.000 -1.539) 1.539 4.683 ( 0.000 0.000 10.373) 10.373 4.999 ( 0.000 0.000 -2.275) 2.275 5.071 ( 0.000 0.000 -6.224) 6.224 5.332 ( 0.000 0.000 11.458) 11.458 5.344 ( 0.000 0.000 3.681) 3.681 5.351 ( 0.000 0.000 0.277) 0.277 5.416 ( 0.000 0.000 -5.240) 5.240 5.454 ( 0.000 0.000 -1.290) 1.290 5.543 ( 0.000 0.000 4.063) 4.063 5.977 ( 0.000 0.000 3.479) 3.479 6.008 ( 0.000 0.000 9.167) 9.167 6.170 ( 0.000 0.000 -1.717) 1.717 6.171 ( 0.000 0.000 -1.685) 1.685 6.620 ( 0.000 0.000 -5.244) 5.244 6.815 ( 0.000 0.000 0.384) 0.384 6.903 ( 0.000 0.000 -1.795) 1.795 7.368 ( 0.000 0.000 1.795) 1.795 7.372 ( 0.000 0.000 1.290) 1.290 7.460 ( 0.000 0.000 -4.013) 4.013 7.908 ( 0.000 0.000 -7.336) 7.336 7.988 ( 0.000 0.000 -8.343) 8.343 8.160 ( 0.000 0.000 -18.316) 18.316 8.170 ( 0.000 0.000 -6.289) 6.289 8.358 ( 0.000 0.000 3.295) 3.295 8.417 ( 0.000 0.000 -1.328) 1.328 8.766 ( 0.000 0.000 6.195) 6.195 8.789 ( 0.000 0.000 -13.641) 13.641 8.843 ( 0.000 0.000 -6.581) 6.581 9.062 ( 0.000 0.000 -0.847) 0.847 9.142 ( 0.000 0.000 6.017) 6.017 9.151 ( 0.000 0.000 -1.186) 1.186 9.171 ( 0.000 0.000 7.667) 7.667 9.345 ( 0.000 0.000 -9.596) 9.596 9.367 ( 0.000 0.000 1.676) 1.676 9.411 ( 0.000 0.000 7.396) 7.396 9.502 ( 0.000 0.000 1.045) 1.045 9.598 ( 0.000 0.000 -7.763) 7.763 10.136 ( 0.000 0.000 16.495) 16.495 10.549 ( 0.000 0.000 8.021) 8.021 10.740 ( 0.000 0.000 2.815) 2.815 11.555 ( 0.000 0.000 -3.054) 3.054 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 24.040 0.000 8.531) 25.509 0.961 ( 23.538 0.000 20.239) 31.043 1.152 ( 8.857 0.000 14.351) 16.864 1.731 ( 48.603 0.000 27.492) 55.840 2.072 ( -11.326 0.000 -4.015) 12.017 2.431 ( 5.061 0.000 -14.974) 15.806 2.869 ( -5.769 0.000 -2.034) 6.117 2.883 ( -4.135 0.000 -6.674) 7.851 2.918 ( -0.440 0.000 -2.808) 2.842 3.061 ( 1.835 0.000 1.566) 2.412 3.222 ( -2.988 0.000 3.156) 4.346 3.443 ( -0.937 0.000 -1.413) 1.695 3.549 ( -1.777 0.000 -14.013) 14.125 3.741 ( 7.242 0.000 2.837) 7.778 3.936 ( -0.430 0.000 -3.460) 3.486 4.201 ( -1.700 0.000 -0.159) 1.707 4.333 ( -10.466 0.000 5.524) 11.834 4.372 ( -1.655 0.000 8.865) 9.018 4.510 ( 11.866 0.000 8.686) 14.705 4.651 ( 1.016 0.000 3.904) 4.034 5.004 ( -1.114 0.000 1.022) 1.511 5.030 ( -7.334 0.000 -4.783) 8.756 5.123 ( -5.426 0.000 -0.948) 5.508 5.183 ( -11.810 0.000 12.121) 16.923 5.282 ( -2.813 0.000 6.362) 6.956 5.465 ( 4.012 0.000 1.047) 4.146 5.621 ( 10.826 0.000 2.930) 11.215 5.724 ( 16.317 0.000 -1.666) 16.402 5.878 ( 4.039 0.000 11.881) 12.549 6.049 ( 1.713 0.000 0.178) 1.723 6.161 ( -1.112 0.000 -1.008) 1.501 6.192 ( 4.073 0.000 5.139) 6.558 6.568 ( -5.490 0.000 -6.234) 8.307 6.714 ( -8.636 0.000 5.757) 10.379 6.811 ( -0.057 0.000 0.695) 0.698 7.349 ( 0.684 0.000 -0.491) 0.842 7.416 ( -4.417 0.000 -4.981) 6.657 7.623 ( 0.461 0.000 -13.354) 13.362 7.726 ( -14.611 0.000 -13.455) 19.862 7.962 ( 3.012 0.000 -7.046) 7.663 8.139 ( -5.382 0.000 -2.997) 6.160 8.289 ( -3.713 0.000 5.937) 7.002 8.384 ( 7.952 0.000 -6.707) 10.403 8.530 ( -1.372 0.000 -3.244) 3.523 8.695 ( 2.481 0.000 -10.923) 11.201 8.744 ( -7.240 0.000 -3.935) 8.240 8.807 ( 3.793 0.000 2.014) 4.295 9.005 ( -4.290 0.000 -3.499) 5.536 9.109 ( -4.278 0.000 5.115) 6.669 9.140 ( -1.321 0.000 -0.629) 1.463 9.170 ( 1.640 0.000 2.810) 3.253 9.257 ( -2.684 0.000 2.228) 3.488 9.387 ( 0.343 0.000 6.248) 6.257 9.460 ( 2.582 0.000 -2.408) 3.531 9.499 ( 0.559 0.000 -2.046) 2.121 9.764 ( 3.431 0.000 0.371) 3.451 10.218 ( 8.188 0.000 11.081) 13.778 10.665 ( 12.041 0.000 -1.370) 12.119 10.778 ( 3.193 0.000 0.156) 3.197 11.779 ( 7.935 0.000 -16.097) 17.946 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 7.412 0.000 0.610) 7.437 1.439 ( 10.460 0.000 3.717) 11.101 1.484 ( 25.225 0.000 9.605) 26.992 1.908 ( 3.601 0.000 6.556) 7.480 2.477 ( 6.480 0.000 -13.018) 14.542 2.688 ( -2.830 0.000 -1.751) 3.328 2.769 ( -4.614 0.000 -2.477) 5.237 2.780 ( 28.893 0.000 9.039) 30.274 2.915 ( 0.123 0.000 -3.828) 3.830 3.127 ( -6.689 0.000 0.378) 6.700 3.144 ( 8.214 0.000 2.592) 8.613 3.327 ( -12.358 0.000 -0.159) 12.359 3.490 ( -2.828 0.000 -6.207) 6.821 3.862 ( -13.242 0.000 -5.214) 14.231 3.971 ( 15.140 0.000 -9.762) 18.014 4.043 ( 2.718 0.000 -6.950) 7.463 4.368 ( 9.654 0.000 7.731) 12.368 4.392 ( 4.861 0.000 4.002) 6.297 4.711 ( 3.239 0.000 -1.789) 3.701 4.736 ( 2.142 0.000 3.510) 4.112 4.853 ( -4.182 0.000 0.748) 4.248 4.902 ( -7.364 0.000 6.800) 10.023 5.046 ( -2.745 0.000 8.397) 8.834 5.114 ( 4.137 0.000 -0.874) 4.228 5.355 ( 7.168 0.000 1.719) 7.371 5.554 ( 4.088 0.000 -3.368) 5.297 5.833 ( 7.880 0.000 0.003) 7.880 5.876 ( -6.465 0.000 -11.483) 13.178 6.002 ( 5.835 0.000 5.655) 8.126 6.093 ( -7.695 0.000 -3.216) 8.340 6.140 ( 12.165 0.000 0.397) 12.172 6.342 ( -15.692 0.000 3.075) 15.990 6.373 ( 10.964 0.000 8.101) 13.632 6.519 ( -9.330 0.000 -0.228) 9.333 6.843 ( 4.124 0.000 2.292) 4.718 7.276 ( -8.704 0.000 -8.684) 12.295 7.375 ( 2.021 0.000 1.642) 2.604 7.502 ( -6.386 0.000 -5.314) 8.308 7.578 ( -2.911 0.000 -7.348) 7.904 7.967 ( -1.342 0.000 -3.119) 3.396 8.076 ( 0.720 0.000 -0.428) 0.837 8.111 ( -12.683 0.000 14.443) 19.222 8.337 ( -10.210 0.000 -1.725) 10.354 8.517 ( 4.916 0.000 -2.152) 5.367 8.554 ( -10.078 0.000 4.908) 11.209 8.829 ( -3.977 0.000 -4.849) 6.271 8.897 ( 10.471 0.000 -5.017) 11.611 8.978 ( 2.730 0.000 -0.273) 2.744 9.061 ( -0.546 0.000 -1.302) 1.412 9.097 ( -2.421 0.000 3.139) 3.965 9.181 ( -1.005 0.000 -3.992) 4.117 9.252 ( 2.172 0.000 1.906) 2.890 9.390 ( -0.093 0.000 6.913) 6.914 9.461 ( -1.741 0.000 -0.237) 1.757 9.520 ( 0.980 0.000 0.771) 1.247 9.717 ( -5.612 0.000 4.572) 7.239 10.446 ( 12.728 0.000 2.198) 12.916 10.839 ( 1.896 0.000 -4.257) 4.660 10.984 ( 17.244 0.000 -10.802) 20.348 11.787 ( -5.334 0.000 -12.844) 13.908 ======================= Grid point 38 (16/60) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 4.411 0.000 -1.833) 4.777 1.376 ( -8.047 0.000 -1.198) 8.135 1.955 ( 20.414 0.000 4.370) 20.876 2.311 ( 26.052 0.000 5.527) 26.632 2.320 ( -15.100 0.000 0.273) 15.102 2.708 ( -6.048 0.000 -0.434) 6.064 2.754 ( 7.444 0.000 -12.115) 14.219 2.882 ( -3.922 0.000 -11.154) 11.824 2.965 ( -8.393 0.000 1.357) 8.502 3.005 ( -12.487 0.000 3.966) 13.102 3.048 ( 6.159 0.000 2.709) 6.728 3.228 ( -8.930 0.000 3.220) 9.492 3.599 ( 7.545 0.000 0.937) 7.603 3.672 ( -3.611 0.000 -1.108) 3.777 4.300 ( 15.076 0.000 -11.279) 18.829 4.328 ( 21.592 0.000 -11.154) 24.303 4.519 ( 0.401 0.000 -0.942) 1.024 4.617 ( -1.158 0.000 -6.280) 6.386 4.653 ( -9.953 0.000 -3.965) 10.713 4.686 ( 20.302 0.000 5.202) 20.958 4.774 ( -7.865 0.000 -1.305) 7.973 4.853 ( 2.775 0.000 5.947) 6.562 5.009 ( 2.130 0.000 5.487) 5.886 5.331 ( 14.453 0.000 -1.006) 14.488 5.514 ( -25.775 0.000 -8.521) 27.147 5.520 ( -2.196 0.000 0.817) 2.343 5.601 ( -0.367 0.000 -3.670) 3.689 5.636 ( -14.499 0.000 -8.486) 16.800 6.053 ( 6.055 0.000 0.865) 6.116 6.116 ( 3.329 0.000 0.021) 3.329 6.171 ( -1.136 0.000 8.300) 8.377 6.318 ( -10.167 0.000 -0.611) 10.185 6.391 ( 10.340 0.000 -2.287) 10.590 6.509 ( 0.232 0.000 0.334) 0.406 6.981 ( 7.340 0.000 1.462) 7.484 7.111 ( -6.655 0.000 -5.493) 8.629 7.435 ( 3.674 0.000 2.059) 4.212 7.501 ( 7.899 0.000 8.413) 11.540 7.513 ( -3.621 0.000 -1.300) 3.848 7.792 ( -17.245 0.000 17.516) 24.580 7.989 ( 3.899 0.000 -1.175) 4.072 8.094 ( -3.547 0.000 -0.179) 3.552 8.209 ( 1.897 0.000 4.918) 5.271 8.351 ( -9.245 0.000 7.951) 12.194 8.612 ( 4.711 0.000 -1.327) 4.894 8.718 ( -5.652 0.000 -2.692) 6.260 9.028 ( 1.607 0.000 1.403) 2.133 9.056 ( -1.503 0.000 2.991) 3.347 9.073 ( 1.332 0.000 -3.445) 3.694 9.078 ( 4.428 0.000 0.300) 4.439 9.167 ( 3.195 0.000 -7.244) 7.917 9.322 ( -7.320 0.000 5.239) 9.002 9.327 ( 4.324 0.000 -0.282) 4.333 9.408 ( -3.353 0.000 -0.429) 3.381 9.553 ( 2.530 0.000 0.388) 2.560 9.615 ( -3.678 0.000 1.271) 3.892 10.687 ( 9.878 0.000 -3.549) 10.496 10.827 ( -3.528 0.000 -5.856) 6.837 11.327 ( 15.568 0.000 -12.652) 20.061 11.607 ( -11.575 0.000 -12.189) 16.809 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 18.992 21.214) 28.474 0.983 ( 0.000 22.043 19.919) 29.710 1.302 ( 0.000 16.853 15.887) 23.161 1.443 ( 0.000 30.484 27.782) 41.245 2.127 ( 0.000 -5.553 -5.510) 7.823 2.358 ( 0.000 0.075 -15.629) 15.629 2.687 ( 0.000 -15.001 -3.864) 15.491 2.967 ( 0.000 5.171 -3.698) 6.357 3.061 ( 0.000 8.466 -7.307) 11.183 3.080 ( 0.000 -1.768 0.193) 1.779 3.140 ( 0.000 -10.280 2.231) 10.519 3.512 ( 0.000 1.930 0.019) 1.930 3.535 ( 0.000 3.273 -9.940) 10.465 3.856 ( 0.000 3.563 -1.310) 3.796 4.076 ( 0.000 19.854 0.766) 19.869 4.100 ( 0.000 -5.685 5.046) 7.602 4.272 ( 0.000 -4.768 10.499) 11.531 4.415 ( 0.000 -2.162 2.366) 3.205 4.683 ( 0.000 10.040 2.321) 10.305 4.707 ( 0.000 13.052 10.380) 16.676 4.755 ( 0.000 -15.306 1.822) 15.414 5.105 ( 0.000 -1.961 -1.354) 2.383 5.317 ( 0.000 -0.674 14.005) 14.021 5.329 ( 0.000 -3.541 -1.675) 3.917 5.359 ( 0.000 5.491 -0.944) 5.571 5.360 ( 0.000 -2.233 -2.197) 3.132 5.516 ( 0.000 -2.869 3.263) 4.345 5.583 ( 0.000 7.601 5.488) 9.375 5.832 ( 0.000 3.501 3.126) 4.694 6.051 ( 0.000 0.654 7.928) 7.955 6.241 ( 0.000 8.830 -0.913) 8.877 6.493 ( 0.000 11.410 -8.947) 14.499 6.558 ( 0.000 -5.526 -3.248) 6.409 6.637 ( 0.000 -16.834 1.156) 16.873 6.832 ( 0.000 0.865 -0.770) 1.158 7.296 ( 0.000 -5.332 -0.502) 5.355 7.297 ( 0.000 -6.513 0.415) 6.526 7.423 ( 0.000 -8.822 -1.974) 9.040 7.874 ( 0.000 -12.480 6.866) 14.244 7.876 ( 0.000 -2.659 -6.472) 6.997 8.184 ( 0.000 2.010 -17.974) 18.086 8.227 ( 0.000 5.671 -13.639) 14.771 8.394 ( 0.000 -0.029 -1.921) 1.921 8.424 ( 0.000 3.809 -4.589) 5.964 8.693 ( 0.000 -5.598 -8.760) 10.395 8.779 ( 0.000 -7.700 8.810) 11.700 8.810 ( 0.000 0.214 -6.856) 6.859 8.906 ( 0.000 -4.178 -10.777) 11.558 9.079 ( 0.000 -2.970 5.135) 5.932 9.087 ( 0.000 -2.124 6.072) 6.433 9.258 ( 0.000 3.349 6.412) 7.233 9.351 ( 0.000 0.819 0.296) 0.870 9.397 ( 0.000 -0.090 2.687) 2.688 9.422 ( 0.000 2.221 0.649) 2.314 9.548 ( 0.000 -2.028 -2.657) 3.343 9.618 ( 0.000 2.908 -6.876) 7.465 10.391 ( 0.000 17.938 8.844) 20.000 10.582 ( 0.000 3.285 7.423) 8.118 10.736 ( 0.000 -0.536 2.898) 2.947 11.369 ( 0.000 -11.107 3.670) 11.698 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.14 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 10.216 13.544 14.608) 22.387 1.151 ( 19.016 15.350 13.117) 27.736 1.358 ( 6.641 14.423 14.120) 21.249 1.863 ( 8.596 2.610 9.283) 12.919 2.084 ( 18.589 9.200 5.907) 21.566 2.396 ( 4.617 -1.262 -13.457) 14.283 2.762 ( 3.547 -8.723 -7.606) 12.105 2.947 ( -5.064 1.304 -1.020) 5.327 3.007 ( -5.821 7.387 -3.637) 10.084 3.064 ( -0.100 -2.306 -1.346) 2.671 3.117 ( 0.762 -3.141 -0.066) 3.232 3.486 ( 0.492 3.316 -5.215) 6.199 3.586 ( -0.000 3.766 -6.165) 7.224 3.869 ( 2.589 0.308 -5.054) 5.687 3.958 ( -1.849 9.788 6.072) 11.666 4.169 ( -4.285 -5.067 4.301) 7.908 4.289 ( 2.415 4.074 6.166) 7.775 4.399 ( -0.465 1.015 4.461) 4.598 4.607 ( 0.397 -3.546 3.193) 4.789 4.711 ( 2.609 13.165 1.199) 13.474 4.884 ( 6.034 -0.327 7.268) 9.452 4.981 ( -8.464 -2.153 3.478) 9.400 5.223 ( -5.278 7.205 -3.102) 9.454 5.301 ( 0.746 2.663 1.491) 3.142 5.410 ( 1.899 -0.517 0.053) 1.969 5.433 ( -2.033 4.504 4.789) 6.881 5.589 ( 9.378 -2.514 2.950) 10.148 5.748 ( 11.161 -1.772 7.653) 13.649 5.848 ( 5.425 6.308 1.941) 8.543 6.089 ( 3.310 -0.853 5.820) 6.750 6.173 ( -7.742 5.610 -6.679) 11.662 6.349 ( -0.550 9.639 4.433) 10.624 6.506 ( -5.861 -5.498 -4.556) 9.238 6.619 ( -2.851 -7.314 2.585) 8.265 6.815 ( -0.767 -0.307 0.332) 0.890 7.282 ( 0.501 -5.011 -1.146) 5.165 7.396 ( -0.502 -12.307 -2.994) 12.676 7.461 ( 0.676 -4.015 -8.277) 9.224 7.823 ( -9.342 1.495 -6.706) 11.597 7.885 ( 0.374 -7.327 -4.478) 8.595 7.943 ( -7.694 -8.311 -5.571) 12.622 8.333 ( -3.320 -3.987 -8.092) 9.612 8.354 ( -6.358 2.251 1.094) 6.833 8.463 ( 5.437 -2.915 -0.390) 6.182 8.649 ( -2.026 -4.366 -7.263) 8.713 8.768 ( -2.525 3.393 -3.914) 5.763 8.825 ( 0.983 -12.373 -4.514) 13.207 8.877 ( 0.966 4.097 0.927) 4.311 9.030 ( 0.501 -1.502 -1.486) 2.171 9.120 ( -0.564 -1.016 7.110) 7.204 9.262 ( -0.192 3.295 1.456) 3.607 9.314 ( -3.295 1.626 -0.799) 3.760 9.363 ( 0.006 0.007 4.641) 4.641 9.475 ( 1.838 0.052 1.217) 2.205 9.503 ( -0.811 0.831 -0.720) 1.367 9.708 ( 1.857 -3.735 2.101) 4.670 10.460 ( 6.435 17.565 5.950) 19.630 10.687 ( 10.710 1.946 -1.158) 10.947 10.789 ( 4.465 0.830 0.240) 4.548 11.548 ( 10.063 -15.798 -5.503) 19.522 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.29 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.467 7.171 4.771) 9.703 1.536 ( 3.793 5.891 2.103) 7.315 1.604 ( 18.707 7.196 9.464) 22.165 1.781 ( 8.156 -7.109 9.276) 14.251 2.454 ( 6.369 -2.457 -14.481) 16.009 2.690 ( 2.055 -3.480 -6.475) 7.633 2.786 ( -10.645 6.154 -1.204) 12.355 2.854 ( 12.081 -2.118 -1.513) 12.359 2.926 ( 0.923 -3.587 -0.442) 3.730 3.024 ( -0.824 -0.040 0.542) 0.987 3.207 ( 8.101 6.874 1.467) 10.725 3.374 ( -11.102 2.231 0.885) 11.359 3.606 ( 3.891 11.682 -0.571) 12.326 3.980 ( 1.060 7.650 -5.206) 9.314 3.993 ( 5.908 0.737 -5.785) 8.301 4.095 ( 6.361 6.628 -6.471) 11.237 4.335 ( 5.922 1.211 4.315) 7.427 4.494 ( 8.704 6.577 5.468) 12.203 4.666 ( 2.074 -4.355 -2.816) 5.585 4.801 ( -1.837 -0.928 4.537) 4.982 4.804 ( -0.597 3.922 2.681) 4.788 4.979 ( -0.129 5.858 2.001) 6.192 5.139 ( -0.519 11.399 3.063) 11.815 5.266 ( -6.422 8.086 2.646) 10.660 5.425 ( 8.225 6.172 -0.385) 10.291 5.491 ( 2.134 -4.257 -3.014) 5.635 5.772 ( 6.289 -5.259 0.131) 8.199 5.901 ( 1.027 -3.173 1.282) 3.573 6.003 ( 3.133 5.498 -4.499) 7.765 6.008 ( -4.982 -4.894 -3.806) 7.953 6.200 ( 8.485 1.902 3.120) 9.238 6.302 ( -12.235 -2.646 1.285) 12.584 6.426 ( 4.169 4.722 6.797) 9.267 6.501 ( -7.105 -1.450 0.506) 7.269 6.852 ( 5.075 0.178 2.965) 5.880 7.285 ( -1.092 -4.461 -1.540) 4.844 7.337 ( -6.534 3.268 -5.142) 8.934 7.397 ( -2.545 -13.929 -4.803) 14.952 7.631 ( -5.576 6.409 -6.190) 10.511 7.823 ( -3.790 -17.101 -0.070) 17.517 7.898 ( 0.171 -10.027 -1.857) 10.198 8.135 ( -12.528 -0.240 9.673) 15.830 8.208 ( -7.139 -5.551 -0.855) 9.084 8.440 ( -7.182 -5.943 2.790) 9.731 8.691 ( 1.134 6.180 0.614) 6.313 8.746 ( 0.920 -8.368 -4.197) 9.406 8.793 ( 1.777 -2.489 1.638) 3.469 8.996 ( 5.967 1.944 -6.716) 9.192 9.055 ( 0.648 0.142 -1.732) 1.855 9.103 ( -0.049 0.743 4.429) 4.492 9.240 ( -3.372 1.907 -3.028) 4.917 9.258 ( 0.007 -0.022 -1.167) 1.167 9.379 ( 0.374 0.182 7.500) 7.512 9.470 ( -0.992 0.536 0.026) 1.128 9.511 ( 0.691 -0.676 1.294) 1.615 9.666 ( -4.672 -3.771 4.965) 7.791 10.634 ( 9.797 14.538 0.110) 17.531 10.877 ( 3.791 3.225 -4.302) 6.578 10.981 ( 15.577 -0.345 -9.877) 18.448 11.636 ( -1.301 -12.276 -9.243) 15.422 ======================= Grid point 45 (20/60) ======================= q-point: ( 0.43 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 3.218 5.036 1.367) 6.131 1.399 ( -7.592 2.362 1.204) 8.042 1.995 ( 16.303 0.619 4.566) 16.942 2.112 ( 10.967 -10.684 3.982) 15.820 2.501 ( -1.724 4.760 -2.801) 5.786 2.592 ( -6.445 -4.232 -1.372) 7.831 2.716 ( 5.105 -3.564 -10.279) 12.017 2.846 ( -5.857 -2.954 -11.916) 13.602 2.930 ( 0.456 -1.168 1.142) 1.696 3.050 ( -8.673 3.309 2.118) 9.521 3.089 ( 2.327 1.644 3.995) 4.907 3.258 ( -8.699 1.498 4.618) 9.962 3.808 ( 7.470 17.559 -0.811) 19.099 3.898 ( -3.566 18.416 0.036) 18.759 4.285 ( 16.654 -2.112 -8.429) 18.784 4.380 ( 13.284 5.564 -6.536) 15.815 4.544 ( 5.086 -2.888 -8.909) 10.657 4.639 ( 7.412 4.189 -0.618) 8.536 4.694 ( -5.055 6.511 -5.147) 9.718 4.745 ( 13.421 5.675 3.886) 15.081 4.841 ( -3.647 4.542 -3.518) 6.805 4.906 ( -2.290 5.704 -0.191) 6.150 5.063 ( -2.055 4.291 2.833) 5.537 5.315 ( 8.067 0.283 1.882) 8.288 5.444 ( -13.064 -5.029 -3.159) 14.351 5.511 ( -21.708 -1.604 -6.309) 22.663 5.639 ( 10.544 8.857 -2.917) 14.076 5.825 ( -6.497 8.822 -4.042) 11.678 6.006 ( 3.338 -3.122 1.136) 4.709 6.064 ( 1.607 -4.892 -1.154) 5.277 6.156 ( 0.805 -0.814 9.110) 9.182 6.293 ( -8.435 -2.057 0.918) 8.730 6.414 ( 8.141 1.930 -0.910) 8.416 6.513 ( -0.132 0.859 1.472) 1.710 7.000 ( 7.744 1.157 1.834) 8.042 7.148 ( -7.661 2.737 -5.034) 9.567 7.314 ( 2.038 -6.752 1.392) 7.189 7.362 ( -1.802 -11.331 0.162) 11.474 7.618 ( 4.582 3.430 6.365) 8.560 7.792 ( -4.513 -11.986 6.457) 14.343 7.832 ( -4.142 -11.860 3.107) 12.941 7.907 ( -6.601 -4.396 4.500) 9.119 8.148 ( 2.668 -5.845 4.459) 7.821 8.273 ( -8.092 -5.527 6.611) 11.821 8.684 ( 0.003 2.907 -0.388) 2.932 8.707 ( -2.122 1.820 0.101) 2.798 8.929 ( 6.833 -5.722 3.199) 9.469 9.029 ( -2.887 -1.191 3.537) 4.718 9.084 ( 2.887 0.960 -5.945) 6.678 9.116 ( -0.044 0.941 -1.803) 2.034 9.198 ( 0.200 1.155 -4.629) 4.775 9.246 ( -2.365 -2.770 -0.227) 3.649 9.380 ( 1.188 2.147 1.869) 3.084 9.433 ( -2.999 1.743 0.791) 3.558 9.535 ( 1.876 -1.554 0.574) 2.503 9.581 ( -2.849 -2.656 1.135) 4.057 10.818 ( 7.185 10.547 -4.305) 13.468 10.906 ( -1.270 6.631 -6.008) 9.038 11.288 ( 13.732 -3.400 -11.788) 18.414 11.525 ( -8.938 -7.216 -10.757) 15.738 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 12.014 18.918) 22.411 1.363 ( 0.000 5.175 10.342) 11.564 1.656 ( 0.000 19.812 17.042) 26.133 1.887 ( 0.000 6.283 9.771) 11.617 2.048 ( 0.000 -0.825 -0.525) 0.978 2.262 ( 0.000 -22.004 2.893) 22.194 2.501 ( 0.000 14.052 -12.693) 18.936 2.847 ( 0.000 -15.159 -6.100) 16.340 3.118 ( 0.000 6.290 -9.704) 11.564 3.191 ( 0.000 1.771 -12.348) 12.474 3.205 ( 0.000 11.943 -2.734) 12.252 3.433 ( 0.000 -8.464 -2.113) 8.724 3.678 ( 0.000 9.863 -2.656) 10.214 3.923 ( 0.000 -11.036 3.283) 11.514 3.981 ( 0.000 8.604 8.630) 12.186 4.159 ( 0.000 -6.635 9.958) 11.967 4.362 ( 0.000 -1.529 3.649) 3.956 4.373 ( 0.000 0.738 1.001) 1.243 4.624 ( 0.000 6.770 4.517) 8.139 4.714 ( 0.000 0.051 10.847) 10.847 5.065 ( 0.000 0.442 -2.786) 2.821 5.162 ( 0.000 -1.991 -1.568) 2.534 5.230 ( 0.000 5.196 1.562) 5.426 5.289 ( 0.000 -1.419 11.085) 11.175 5.410 ( 0.000 0.229 0.189) 0.297 5.440 ( 0.000 -3.024 1.830) 3.534 5.499 ( 0.000 23.676 0.950) 23.695 5.770 ( 0.000 7.165 5.391) 8.967 6.001 ( 0.000 -4.025 3.929) 5.625 6.063 ( 0.000 15.037 1.239) 15.088 6.209 ( 0.000 -23.674 -2.671) 23.824 6.372 ( 0.000 -11.260 0.297) 11.264 6.543 ( 0.000 17.256 2.470) 17.432 6.670 ( 0.000 6.387 -5.241) 8.262 6.802 ( 0.000 -4.705 -3.497) 5.863 7.006 ( 0.000 -24.783 3.568) 25.039 7.159 ( 0.000 -3.336 -1.493) 3.655 7.184 ( 0.000 -4.290 -1.191) 4.452 7.766 ( 0.000 0.688 1.596) 1.738 7.813 ( 0.000 -2.936 -3.499) 4.567 8.228 ( 0.000 1.792 -14.934) 15.041 8.258 ( 0.000 -0.917 -9.727) 9.770 8.426 ( 0.000 2.053 -5.488) 5.860 8.512 ( 0.000 -7.322 -2.413) 7.709 8.522 ( 0.000 5.127 -9.537) 10.827 8.629 ( 0.000 -5.087 -7.170) 8.792 8.858 ( 0.000 3.783 -5.801) 6.925 8.922 ( 0.000 0.350 -4.405) 4.419 9.004 ( 0.000 -2.361 5.588) 6.066 9.033 ( 0.000 -2.869 7.362) 7.901 9.329 ( 0.000 3.115 8.378) 8.938 9.381 ( 0.000 -1.586 6.486) 6.677 9.391 ( 0.000 2.495 -0.957) 2.672 9.435 ( 0.000 -1.077 -0.399) 1.149 9.547 ( 0.000 1.960 -1.273) 2.338 9.606 ( 0.000 -2.672 -3.892) 4.721 10.631 ( 0.000 4.410 4.189) 6.083 10.705 ( 0.000 -2.522 3.298) 4.152 10.808 ( 0.000 16.487 5.386) 17.345 11.123 ( 0.000 -12.783 3.356) 13.216 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.14 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 6.416 10.712 15.609) 19.989 1.404 ( 6.562 6.504 8.534) 12.577 1.588 ( 0.654 7.361 14.004) 15.835 1.771 ( -10.298 -7.861 9.006) 15.778 2.332 ( 24.099 8.377 0.416) 25.517 2.466 ( -2.004 10.125 -12.612) 16.298 2.519 ( 13.803 -11.516 -3.574) 18.328 2.776 ( -4.377 -14.619 -4.549) 15.924 3.095 ( -2.913 4.283 -11.748) 12.839 3.119 ( -6.674 3.455 -10.580) 12.978 3.290 ( 6.353 11.597 -1.568) 13.316 3.477 ( 2.239 -5.219 -2.270) 6.116 3.734 ( 5.300 10.216 0.758) 11.534 3.869 ( -1.826 -0.173 0.436) 1.885 4.037 ( 7.075 -2.997 10.764) 13.225 4.057 ( -6.555 -3.748 8.926) 11.692 4.350 ( 0.735 1.984 0.899) 2.299 4.441 ( 4.508 -5.940 -0.041) 7.457 4.621 ( 1.042 12.770 8.790) 15.538 4.802 ( 4.191 -2.878 7.548) 9.101 4.945 ( -6.776 5.116 -3.182) 9.067 5.142 ( -1.123 -6.671 -6.520) 9.396 5.323 ( 6.839 3.249 6.119) 9.735 5.343 ( 4.462 4.001 4.124) 7.275 5.414 ( -0.114 10.792 -0.835) 10.825 5.517 ( 3.054 -1.146 0.645) 3.325 5.567 ( 6.760 9.133 5.581) 12.659 5.759 ( 0.324 4.251 7.377) 8.520 5.994 ( -0.744 -3.047 3.507) 4.704 6.128 ( 5.001 12.424 -0.389) 13.398 6.162 ( -4.035 -14.269 -6.327) 16.122 6.389 ( -0.807 -9.383 1.783) 9.585 6.529 ( -4.463 8.390 -3.162) 10.015 6.580 ( -0.281 12.687 3.641) 13.202 6.740 ( -3.370 -8.021 -1.555) 8.838 6.973 ( -1.136 -21.465 2.098) 21.597 7.208 ( 1.834 -1.865 -1.539) 3.035 7.286 ( 5.063 -10.552 -4.069) 12.391 7.711 ( -5.404 1.164 1.539) 5.738 7.787 ( -2.605 -4.602 -2.217) 5.734 8.028 ( -13.426 7.487 -14.560) 21.173 8.193 ( -9.132 -7.721 -11.691) 16.724 8.410 ( -6.590 1.813 2.332) 7.222 8.432 ( -1.437 -0.313 -0.279) 1.497 8.561 ( 1.527 -2.561 -6.229) 6.906 8.598 ( -1.153 -5.874 -4.736) 7.633 8.897 ( 3.714 5.987 -5.796) 9.123 8.969 ( 1.203 4.328 4.825) 6.592 8.994 ( 3.818 -2.762 -6.702) 8.193 9.064 ( 0.853 -4.140 7.201) 8.350 9.306 ( -2.725 1.153 2.540) 3.900 9.321 ( -3.628 -0.203 0.138) 3.637 9.399 ( 0.421 2.609 3.016) 4.010 9.453 ( 1.070 -1.995 2.614) 3.458 9.543 ( -0.608 2.952 1.401) 3.324 9.622 ( 0.023 -4.137 2.226) 4.698 10.728 ( 8.763 2.879 -1.373) 9.325 10.758 ( 5.410 1.399 -1.026) 5.681 10.886 ( 6.505 14.558 3.400) 16.303 11.219 ( 7.297 -15.252 0.287) 16.910 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.29 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 3.884 11.205 7.000) 13.771 1.585 ( -2.349 0.529 4.655) 5.241 1.633 ( 9.343 -2.982 9.424) 13.601 1.705 ( 6.784 -4.042 11.802) 14.200 2.462 ( 2.215 4.148 -10.961) 11.927 2.585 ( -1.785 -6.190 -8.587) 10.735 2.746 ( 12.411 -0.832 -2.096) 12.614 2.832 ( 5.914 -5.924 -1.973) 8.600 2.917 ( -10.550 4.984 -8.349) 14.348 2.998 ( -6.136 -2.740 -9.715) 11.813 3.372 ( -4.488 5.400 2.786) 7.554 3.422 ( -5.956 1.093 2.206) 6.445 3.887 ( 12.161 7.670 -6.173) 15.647 3.952 ( 9.206 -1.848 -7.798) 12.206 4.153 ( 18.035 8.683 8.778) 21.856 4.227 ( 7.035 3.018 3.612) 8.464 4.402 ( 4.982 4.271 0.893) 6.623 4.550 ( 5.708 -6.175 0.862) 8.453 4.663 ( 4.938 7.710 6.144) 11.026 4.766 ( -2.691 -2.015 5.750) 6.661 4.952 ( 3.279 8.033 -5.066) 10.048 5.113 ( -2.423 -1.587 -9.514) 9.946 5.380 ( -1.556 10.361 1.745) 10.622 5.393 ( -4.992 3.962 0.236) 6.377 5.467 ( 2.832 3.048 1.719) 4.501 5.533 ( 4.869 -2.864 -2.523) 6.187 5.708 ( 5.796 7.792 7.497) 12.268 5.828 ( 3.305 -1.607 3.195) 4.870 5.913 ( -5.449 -1.949 -3.084) 6.557 6.103 ( -0.928 -8.876 -0.022) 8.924 6.187 ( -2.092 6.835 -4.342) 8.364 6.331 ( -1.762 -0.566 3.679) 4.118 6.469 ( -1.208 6.466 -0.318) 6.585 6.599 ( 0.563 10.128 4.435) 11.071 6.769 ( 6.018 -10.800 3.359) 12.812 6.958 ( -0.469 -21.162 1.596) 21.227 7.220 ( -0.544 -1.227 -1.790) 2.237 7.317 ( -1.050 -10.995 -4.731) 12.016 7.538 ( -10.956 2.760 -0.421) 11.306 7.683 ( -8.397 -7.968 -1.034) 11.621 7.810 ( -5.112 7.348 -7.069) 11.406 7.994 ( -6.964 -9.135 -5.563) 12.763 8.225 ( -10.565 3.903 7.786) 13.692 8.326 ( -8.400 -5.087 5.150) 11.089 8.622 ( 3.243 -1.928 -2.755) 4.672 8.651 ( 6.786 -3.700 -1.046) 7.800 8.913 ( -1.965 7.850 6.191) 10.189 9.047 ( 0.299 -2.714 1.668) 3.200 9.054 ( 3.139 1.405 -3.109) 4.636 9.085 ( 3.127 -0.472 -4.228) 5.280 9.244 ( -3.445 -0.402 -3.082) 4.640 9.248 ( -2.252 -0.677 -2.456) 3.400 9.417 ( 0.653 2.554 4.824) 5.498 9.464 ( 0.354 -1.543 1.116) 1.937 9.517 ( -1.541 1.921 3.020) 3.897 9.582 ( -3.444 -3.787 4.388) 6.742 10.901 ( 8.108 5.615 -6.740) 11.946 10.956 ( 11.586 -0.394 -8.100) 14.142 11.025 ( 6.206 12.257 -1.275) 13.798 11.337 ( 3.089 -14.877 -4.257) 15.779 ======================= Grid point 52 (24/60) ======================= q-point: ( 0.43 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 1.639 13.296 4.432) 14.110 1.526 ( -1.960 10.734 4.823) 11.929 1.811 ( 5.931 -15.733 4.433) 17.389 1.839 ( 3.605 -14.577 6.195) 16.244 2.534 ( 4.514 3.456 -5.826) 8.140 2.614 ( 4.730 -2.794 -9.586) 11.049 2.687 ( -8.518 4.193 -6.442) 11.474 2.776 ( -7.963 -3.542 -11.516) 14.442 2.956 ( 8.268 3.279 1.491) 9.019 3.043 ( 8.618 -3.726 3.197) 9.919 3.161 ( -11.324 5.078 2.848) 12.733 3.252 ( -10.562 -2.523 4.556) 11.776 4.124 ( 8.491 7.983 -5.285) 12.797 4.191 ( 7.434 2.867 -8.623) 11.740 4.269 ( 1.089 4.137 0.375) 4.294 4.390 ( -3.597 -5.184 -2.210) 6.686 4.649 ( 18.385 12.562 -5.727) 22.992 4.761 ( 18.918 3.812 1.768) 19.379 4.831 ( 7.539 4.085 2.121) 8.833 4.860 ( 10.821 2.788 -1.293) 11.249 4.954 ( -2.828 5.336 -9.594) 11.336 5.024 ( -6.531 1.534 -10.197) 12.206 5.143 ( -13.050 4.968 -3.014) 14.285 5.297 ( -13.246 -5.489 -2.233) 14.511 5.488 ( 1.048 10.080 1.875) 10.306 5.563 ( -6.838 9.479 -3.837) 12.301 5.725 ( 5.699 -5.628 3.535) 8.755 5.847 ( -1.851 -8.006 -1.559) 8.363 5.975 ( 6.230 4.949 0.601) 7.979 6.087 ( -1.121 4.377 3.654) 5.811 6.131 ( 0.343 -0.028 3.858) 3.873 6.239 ( -6.756 -3.568 2.844) 8.153 6.523 ( 4.601 11.249 1.268) 12.219 6.592 ( -1.639 8.521 2.831) 9.128 6.899 ( 4.685 -16.353 2.439) 17.185 6.947 ( -0.882 -21.111 0.851) 21.147 7.212 ( 0.885 0.485 -1.602) 1.894 7.281 ( -3.884 3.031 -2.406) 5.483 7.369 ( -0.659 -10.186 0.072) 10.207 7.490 ( -9.209 -12.154 1.966) 15.375 7.811 ( 5.109 6.933 2.992) 9.117 7.968 ( -0.181 -2.416 5.142) 5.685 8.004 ( -6.348 -0.081 7.038) 9.478 8.136 ( -9.356 -7.142 7.014) 13.702 8.714 ( 5.492 3.095 1.108) 6.400 8.810 ( 8.124 -5.385 3.312) 10.294 8.832 ( -5.488 6.639 5.247) 10.086 8.964 ( -6.374 -5.231 7.342) 11.041 9.124 ( 2.291 2.336 -6.657) 7.418 9.141 ( 1.573 1.552 -5.494) 5.922 9.192 ( -1.202 -0.874 -5.236) 5.443 9.211 ( -1.844 -1.634 -4.229) 4.895 9.432 ( 1.403 2.724 1.917) 3.614 9.469 ( -1.252 1.421 0.997) 2.140 9.493 ( 0.304 -2.005 1.671) 2.628 9.521 ( -1.995 -2.675 1.237) 3.559 11.044 ( 5.045 8.329 -7.838) 12.500 11.088 ( 0.974 10.926 -5.464) 12.255 11.191 ( 9.232 -5.542 -9.743) 14.521 11.329 ( -3.827 -10.577 -7.842) 13.712 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 0.000 18.120) 18.120 1.301 ( 0.000 0.000 26.430) 26.430 1.399 ( 0.000 0.000 13.893) 13.893 1.986 ( 0.000 0.000 34.493) 34.493 2.018 ( 0.000 0.000 -4.913) 4.913 2.027 ( 0.000 0.000 -15.714) 15.714 2.736 ( 0.000 0.000 -9.132) 9.132 2.767 ( 0.000 0.000 -7.033) 7.033 2.920 ( 0.000 0.000 0.132) 0.132 3.135 ( 0.000 0.000 1.582) 1.582 3.185 ( 0.000 0.000 -13.616) 13.616 3.355 ( 0.000 0.000 2.042) 2.042 3.448 ( 0.000 0.000 -0.832) 0.832 3.954 ( 0.000 0.000 2.018) 2.018 3.959 ( 0.000 0.000 18.757) 18.757 4.118 ( 0.000 0.000 -10.006) 10.006 4.442 ( 0.000 0.000 0.770) 0.770 4.587 ( 0.000 0.000 12.382) 12.382 4.679 ( 0.000 0.000 15.649) 15.649 4.903 ( 0.000 0.000 10.570) 10.570 4.926 ( 0.000 0.000 -7.722) 7.722 4.991 ( 0.000 0.000 1.226) 1.226 5.347 ( 0.000 0.000 -0.109) 0.109 5.365 ( 0.000 0.000 0.286) 0.286 5.408 ( 0.000 0.000 -2.347) 2.347 5.438 ( 0.000 0.000 6.070) 6.070 5.544 ( 0.000 0.000 7.948) 7.948 5.639 ( 0.000 0.000 5.642) 5.642 6.057 ( 0.000 0.000 4.078) 4.078 6.118 ( 0.000 0.000 -3.779) 3.779 6.129 ( 0.000 0.000 -1.994) 1.994 6.184 ( 0.000 0.000 6.846) 6.846 6.451 ( 0.000 0.000 -11.301) 11.301 6.832 ( 0.000 0.000 1.431) 1.431 6.843 ( 0.000 0.000 -4.795) 4.795 7.341 ( 0.000 0.000 -7.868) 7.868 7.402 ( 0.000 0.000 1.567) 1.567 7.413 ( 0.000 0.000 2.322) 2.322 7.769 ( 0.000 0.000 -5.278) 5.278 7.773 ( 0.000 0.000 -18.898) 18.898 7.803 ( 0.000 0.000 -9.634) 9.634 8.021 ( 0.000 0.000 -7.943) 7.943 8.362 ( 0.000 0.000 -4.146) 4.146 8.417 ( 0.000 0.000 2.628) 2.628 8.518 ( 0.000 0.000 -12.301) 12.301 8.743 ( 0.000 0.000 -2.505) 2.505 8.790 ( 0.000 0.000 -4.570) 4.570 8.993 ( 0.000 0.000 -2.730) 2.730 9.114 ( 0.000 0.000 -2.452) 2.452 9.249 ( 0.000 0.000 1.663) 1.663 9.310 ( 0.000 0.000 3.863) 3.863 9.316 ( 0.000 0.000 6.441) 6.441 9.411 ( 0.000 0.000 2.431) 2.431 9.424 ( 0.000 0.000 -6.712) 6.712 9.530 ( 0.000 0.000 4.123) 4.123 9.530 ( 0.000 0.000 1.642) 1.642 10.449 ( 0.000 0.000 14.192) 14.192 10.743 ( 0.000 0.000 10.732) 10.732 10.805 ( 0.000 0.000 3.253) 3.253 11.467 ( 0.000 0.000 -5.682) 5.682 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 11.996 0.000 11.886) 16.888 1.407 ( 11.353 0.000 21.871) 24.642 1.419 ( 2.265 0.000 9.518) 9.784 2.019 ( 0.286 0.000 1.241) 1.273 2.029 ( 5.610 0.000 -10.233) 11.670 2.360 ( 25.699 0.000 15.693) 30.112 2.749 ( -1.838 0.000 -6.475) 6.730 2.754 ( -0.013 0.000 -6.743) 6.743 2.912 ( 0.361 0.000 0.020) 0.362 3.105 ( -1.695 0.000 2.521) 3.038 3.226 ( 3.749 0.000 -12.068) 12.637 3.279 ( -6.676 0.000 2.242) 7.043 3.411 ( -3.206 0.000 -1.731) 3.643 3.885 ( -3.935 0.000 11.121) 11.797 3.891 ( -5.382 0.000 -0.434) 5.400 4.075 ( -5.626 0.000 -8.438) 10.141 4.432 ( -2.268 0.000 0.770) 2.395 4.536 ( -3.805 0.000 12.564) 13.127 4.801 ( -4.687 0.000 8.464) 9.675 4.805 ( 10.960 0.000 14.330) 18.041 4.917 ( -4.737 0.000 -5.357) 7.151 5.056 ( 1.218 0.000 3.034) 3.270 5.089 ( -8.404 0.000 -2.052) 8.651 5.252 ( -2.021 0.000 -0.446) 2.070 5.425 ( -5.227 0.000 3.902) 6.523 5.513 ( -4.782 0.000 2.389) 5.346 5.671 ( 7.805 0.000 2.165) 8.100 5.716 ( 6.850 0.000 -0.533) 6.871 5.998 ( -0.207 0.000 -2.280) 2.290 6.052 ( 0.762 0.000 4.387) 4.453 6.140 ( -2.720 0.000 -1.231) 2.985 6.334 ( 8.672 0.000 6.551) 10.868 6.402 ( -1.407 0.000 -7.899) 8.024 6.808 ( -5.164 0.000 1.965) 5.525 6.836 ( 0.914 0.000 1.956) 2.159 7.260 ( -7.393 0.000 -9.455) 12.002 7.346 ( 0.459 0.000 1.036) 1.133 7.471 ( 0.843 0.000 -2.534) 2.670 7.518 ( -6.833 0.000 -6.697) 9.567 7.824 ( 4.193 0.000 -5.762) 7.126 8.044 ( -0.107 0.000 -5.806) 5.807 8.168 ( 17.030 0.000 -12.104) 20.893 8.408 ( -1.264 0.000 3.722) 3.931 8.433 ( -6.085 0.000 -7.360) 9.549 8.511 ( 11.083 0.000 -7.084) 13.153 8.653 ( -4.066 0.000 -1.735) 4.420 8.776 ( -1.529 0.000 -5.546) 5.753 8.959 ( -1.514 0.000 0.047) 1.515 9.116 ( -0.024 0.000 -2.090) 2.090 9.193 ( -4.572 0.000 -1.061) 4.693 9.250 ( -5.857 0.000 6.835) 9.001 9.310 ( 0.075 0.000 3.595) 3.596 9.420 ( 1.007 0.000 0.181) 1.023 9.469 ( 3.880 0.000 2.269) 4.495 9.552 ( 1.864 0.000 2.514) 3.130 9.735 ( 12.475 0.000 -1.924) 12.623 10.449 ( 0.348 0.000 11.042) 11.048 10.698 ( -3.064 0.000 4.889) 5.770 10.782 ( -2.026 0.000 0.239) 2.040 11.516 ( 2.242 0.000 -11.472) 11.689 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 2.128 0.000 3.850) 4.399 1.474 ( -0.530 0.000 -0.417) 0.674 1.731 ( 18.287 0.000 13.740) 22.874 2.094 ( 10.363 0.000 11.364) 15.380 2.192 ( 9.567 0.000 -12.980) 16.124 2.677 ( -6.449 0.000 -5.284) 8.337 2.708 ( 0.363 0.000 -4.198) 4.214 2.711 ( -0.907 0.000 -3.001) 3.135 3.028 ( 4.750 0.000 4.230) 6.360 3.135 ( -6.905 0.000 0.429) 6.918 3.183 ( 13.358 0.000 -4.470) 14.087 3.310 ( -7.691 0.000 -1.729) 7.883 3.343 ( 11.225 0.000 -0.096) 11.226 3.743 ( -8.388 0.000 -3.983) 9.286 3.864 ( 3.257 0.000 -0.387) 3.280 3.930 ( -4.825 0.000 -3.606) 6.023 4.420 ( 2.308 0.000 -0.756) 2.429 4.523 ( 4.831 0.000 8.258) 9.567 4.699 ( -13.260 0.000 -5.118) 14.213 4.748 ( -2.684 0.000 4.003) 4.820 4.903 ( -5.895 0.000 0.294) 5.902 5.002 ( -4.736 0.000 1.861) 5.088 5.117 ( 9.638 0.000 2.092) 9.862 5.209 ( -5.063 0.000 6.490) 8.231 5.365 ( 3.107 0.000 -0.808) 3.211 5.512 ( 1.871 0.000 -1.596) 2.459 5.613 ( -8.527 0.000 -13.801) 16.222 5.755 ( -3.149 0.000 -7.620) 8.245 6.002 ( -5.079 0.000 -3.332) 6.074 6.085 ( 2.071 0.000 2.110) 2.957 6.190 ( 11.281 0.000 4.760) 12.244 6.406 ( -1.143 0.000 4.113) 4.269 6.490 ( 4.869 0.000 3.062) 5.752 6.609 ( -12.861 0.000 7.370) 14.823 6.892 ( 4.158 0.000 1.412) 4.391 7.120 ( -4.975 0.000 -5.048) 7.088 7.396 ( 3.351 0.000 -0.026) 3.351 7.482 ( 0.656 0.000 -1.972) 2.078 7.496 ( 5.289 0.000 4.488) 6.937 7.901 ( 2.689 0.000 -3.235) 4.206 8.051 ( 2.389 0.000 -2.526) 3.477 8.313 ( -3.259 0.000 0.486) 3.295 8.339 ( -6.225 0.000 8.272) 10.353 8.439 ( 9.108 0.000 -6.076) 10.949 8.594 ( -2.976 0.000 0.441) 3.008 8.726 ( -3.125 0.000 -5.190) 6.058 8.770 ( 12.435 0.000 -6.879) 14.211 8.978 ( 3.115 0.000 0.198) 3.121 9.073 ( -6.005 0.000 -2.671) 6.572 9.112 ( -0.368 0.000 -1.233) 1.287 9.140 ( -3.784 0.000 4.597) 5.954 9.316 ( 0.730 0.000 4.099) 4.163 9.474 ( 3.751 0.000 1.531) 4.052 9.504 ( -1.106 0.000 4.378) 4.516 9.584 ( 0.842 0.000 2.672) 2.801 9.822 ( -6.228 0.000 6.728) 9.168 10.485 ( 3.457 0.000 1.315) 3.698 10.727 ( 8.015 0.000 -12.929) 15.212 10.732 ( -2.747 0.000 -5.806) 6.423 11.480 ( -6.134 0.000 -16.931) 18.008 ======================= Grid point 73 (28/60) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 2.708 0.000 -0.664) 2.788 1.345 ( -8.767 0.000 -1.866) 8.964 2.097 ( 16.541 0.000 9.348) 19.000 2.343 ( -1.405 0.000 0.008) 1.405 2.437 ( 19.172 0.000 6.622) 20.283 2.520 ( -1.768 0.000 -8.317) 8.503 2.632 ( -6.319 0.000 -12.525) 14.029 2.700 ( -3.409 0.000 -0.185) 3.414 3.006 ( -3.805 0.000 2.638) 4.631 3.075 ( 3.356 0.000 -0.948) 3.487 3.092 ( -10.994 0.000 3.755) 11.618 3.194 ( -6.902 0.000 -6.547) 9.513 3.610 ( 4.036 0.000 -1.111) 4.186 3.683 ( -1.183 0.000 4.277) 4.438 4.054 ( 14.410 0.000 -11.605) 18.502 4.078 ( 22.873 0.000 -13.084) 26.351 4.389 ( -16.448 0.000 -12.228) 20.495 4.528 ( 7.077 0.000 -2.113) 7.386 4.540 ( -18.147 0.000 -7.781) 19.745 4.709 ( -10.276 0.000 -4.736) 11.315 4.765 ( 16.997 0.000 2.231) 17.143 4.979 ( 0.464 0.000 4.793) 4.816 5.113 ( -1.969 0.000 4.594) 4.999 5.313 ( 8.483 0.000 -0.652) 8.508 5.316 ( -14.296 0.000 -8.062) 16.413 5.464 ( -6.604 0.000 -7.397) 9.916 5.551 ( 1.896 0.000 1.740) 2.573 5.591 ( -3.599 0.000 3.420) 4.965 6.038 ( 5.288 0.000 -2.419) 5.815 6.114 ( -0.382 0.000 -0.693) 0.791 6.340 ( -3.154 0.000 6.778) 7.476 6.380 ( -7.458 0.000 8.111) 11.019 6.384 ( 7.773 0.000 1.418) 7.901 6.502 ( -3.229 0.000 -0.464) 3.262 6.964 ( 3.154 0.000 -2.332) 3.923 7.038 ( -3.869 0.000 -2.661) 4.695 7.458 ( 2.489 0.000 -0.137) 2.493 7.490 ( -0.425 0.000 -1.131) 1.208 7.758 ( 18.264 0.000 15.683) 24.073 7.960 ( 4.087 0.000 -2.040) 4.568 8.055 ( -3.715 0.000 -3.693) 5.239 8.122 ( -15.065 0.000 14.506) 20.914 8.358 ( 6.955 0.000 9.384) 11.680 8.503 ( -6.087 0.000 6.497) 8.903 8.571 ( 4.712 0.000 -2.877) 5.521 8.655 ( -3.725 0.000 -3.417) 5.055 8.957 ( 3.065 0.000 -5.941) 6.685 8.992 ( -2.005 0.000 -7.010) 7.291 9.047 ( 2.963 0.000 0.164) 2.968 9.094 ( -1.578 0.000 0.117) 1.582 9.180 ( 11.517 0.000 6.680) 13.314 9.355 ( 3.347 0.000 3.801) 5.065 9.439 ( -4.298 0.000 4.483) 6.211 9.505 ( -14.587 0.000 11.930) 18.844 9.554 ( 3.256 0.000 -0.036) 3.256 9.617 ( -4.400 0.000 -0.239) 4.406 10.577 ( 4.940 0.000 -7.479) 8.963 10.668 ( -3.699 0.000 -9.509) 10.203 10.984 ( 14.888 0.000 -20.673) 25.476 11.278 ( -12.890 0.000 -19.939) 23.743 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 21.053 10.324) 23.448 1.411 ( 0.000 10.161 20.216) 22.626 1.621 ( 0.000 17.129 10.576) 20.131 1.961 ( 0.000 -2.123 -12.246) 12.429 2.078 ( 0.000 5.911 26.692) 27.338 2.101 ( 0.000 4.383 -1.008) 4.497 2.586 ( 0.000 -7.648 -7.156) 10.473 2.849 ( 0.000 5.427 -8.638) 10.201 2.921 ( 0.000 1.009 -5.700) 5.789 2.985 ( 0.000 -13.446 -6.764) 15.051 3.126 ( 0.000 -10.307 -4.208) 11.133 3.449 ( 0.000 13.833 8.383) 16.175 3.490 ( 0.000 -0.839 -2.368) 2.512 4.020 ( 0.000 6.496 14.960) 16.309 4.144 ( 0.000 16.351 3.806) 16.788 4.177 ( 0.000 2.992 0.379) 3.015 4.402 ( 0.000 -3.082 1.623) 3.484 4.576 ( 0.000 -0.456 13.229) 13.237 4.762 ( 0.000 8.472 8.245) 11.822 4.793 ( 0.000 -11.216 1.814) 11.362 4.954 ( 0.000 6.409 9.226) 11.234 5.027 ( 0.000 3.155 -4.334) 5.361 5.266 ( 0.000 -6.048 -0.117) 6.049 5.362 ( 0.000 0.619 0.182) 0.645 5.377 ( 0.000 1.396 1.143) 1.805 5.509 ( 0.000 -1.439 5.076) 5.276 5.603 ( 0.000 -3.889 5.328) 6.596 5.687 ( 0.000 12.580 6.327) 14.081 5.880 ( 0.000 -2.403 0.694) 2.501 6.118 ( 0.000 -1.977 -2.074) 2.866 6.298 ( 0.000 9.984 5.692) 11.493 6.358 ( 0.000 8.997 -4.502) 10.061 6.432 ( 0.000 -1.078 -8.593) 8.661 6.655 ( 0.000 -14.162 -0.528) 14.172 6.838 ( 0.000 -0.152 1.586) 1.593 7.272 ( 0.000 -5.472 -2.605) 6.060 7.305 ( 0.000 -9.636 0.336) 9.642 7.366 ( 0.000 -6.174 -3.056) 6.889 7.743 ( 0.000 -0.982 -8.223) 8.282 7.814 ( 0.000 2.628 -15.332) 15.555 7.865 ( 0.000 2.627 -10.530) 10.853 7.957 ( 0.000 -5.217 -7.551) 9.178 8.296 ( 0.000 -3.781 -7.708) 8.585 8.397 ( 0.000 -2.481 1.016) 2.681 8.476 ( 0.000 -3.451 -11.430) 11.940 8.682 ( 0.000 -11.200 -9.462) 14.662 8.739 ( 0.000 1.987 -0.242) 2.002 8.936 ( 0.000 0.023 5.410) 5.410 9.173 ( 0.000 3.167 0.621) 3.227 9.200 ( 0.000 -5.672 4.865) 7.473 9.310 ( 0.000 0.394 2.752) 2.780 9.326 ( 0.000 3.145 -4.657) 5.619 9.414 ( 0.000 0.722 3.987) 4.052 9.463 ( 0.000 1.004 -1.343) 1.677 9.550 ( 0.000 1.828 3.888) 4.297 9.558 ( 0.000 1.462 -0.193) 1.474 10.591 ( 0.000 10.783 10.090) 14.767 10.760 ( 0.000 2.175 9.760) 9.999 10.807 ( 0.000 -0.111 3.663) 3.665 11.368 ( 0.000 -7.999 -2.970) 8.532 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.14 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 6.327 17.740 10.508) 21.567 1.451 ( 5.811 7.522 12.537) 15.733 1.643 ( 4.046 14.971 11.267) 19.169 1.994 ( 1.144 -1.537 -11.092) 11.257 2.018 ( -0.553 0.017 5.948) 5.974 2.401 ( 20.460 0.019 11.843) 23.641 2.594 ( 0.875 -4.978 -9.865) 11.084 2.877 ( -1.374 -1.946 -4.712) 5.280 2.906 ( 0.503 5.179 -6.652) 8.445 2.985 ( 1.013 -11.361 -4.786) 12.370 3.099 ( -0.995 -6.343 -4.030) 7.580 3.405 ( -3.038 6.206 0.186) 6.912 3.552 ( 5.188 12.120 5.479) 14.277 3.884 ( -8.275 3.145 6.498) 10.981 4.091 ( -3.039 14.323 6.754) 16.124 4.177 ( -6.344 7.761 -2.502) 10.332 4.394 ( -1.489 -2.595 2.943) 4.197 4.553 ( -0.773 2.537 10.390) 10.723 4.708 ( -3.643 -7.347 5.156) 9.687 4.811 ( 5.219 1.618 8.418) 10.036 4.971 ( -5.777 0.758 -2.221) 6.235 5.010 ( 0.155 1.945 -0.011) 1.951 5.163 ( -2.243 6.883 1.688) 7.434 5.301 ( 0.462 2.007 -0.189) 2.068 5.458 ( 1.889 0.555 1.534) 2.496 5.552 ( -4.908 3.620 5.672) 8.328 5.633 ( 8.163 -2.800 1.524) 8.764 5.831 ( 5.071 10.031 0.459) 11.249 5.901 ( 2.084 -5.745 0.147) 6.113 6.028 ( -9.649 -0.686 -5.479) 11.117 6.194 ( 1.890 1.882 4.818) 5.507 6.355 ( -4.127 -1.630 -8.393) 9.494 6.465 ( 5.491 8.455 5.869) 11.666 6.681 ( -0.535 -9.611 2.505) 9.947 6.844 ( 1.256 -0.147 2.511) 2.811 7.255 ( 0.544 -6.076 -1.656) 6.322 7.332 ( -1.670 -4.153 -4.884) 6.625 7.338 ( -2.368 -5.885 -3.239) 7.123 7.583 ( -6.744 5.196 -9.536) 12.783 7.780 ( 2.449 -3.518 -4.608) 6.294 7.922 ( -3.349 -11.124 -1.925) 11.775 8.113 ( 7.510 -5.954 -11.857) 15.246 8.330 ( 2.076 -1.848 -4.307) 5.126 8.425 ( 1.155 -1.343 -5.105) 5.403 8.501 ( 6.003 -2.730 -5.056) 8.310 8.664 ( -1.495 -9.672 -7.943) 12.605 8.691 ( -1.573 4.068 -1.324) 4.558 8.954 ( 1.143 1.939 3.980) 4.572 9.100 ( -2.857 -1.945 4.459) 5.641 9.219 ( -2.382 1.742 -1.463) 3.294 9.265 ( -3.867 0.490 -3.644) 5.336 9.277 ( -1.892 -1.149 5.884) 6.287 9.447 ( 1.940 1.382 3.628) 4.340 9.496 ( 2.812 2.181 0.946) 3.682 9.544 ( 0.561 -0.345 2.231) 2.326 9.720 ( 9.513 -1.507 -0.308) 9.636 10.594 ( 0.455 10.818 6.765) 12.767 10.715 ( -2.896 1.887 4.273) 5.496 10.798 ( -0.766 1.586 0.677) 1.887 11.412 ( 2.358 -8.574 -7.945) 11.925 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.29 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -1.225 11.819 7.512) 14.058 1.564 ( -0.959 7.129 0.151) 7.195 1.846 ( 14.242 8.160 12.839) 20.839 1.973 ( 6.039 -5.577 4.733) 9.486 2.172 ( 10.444 -3.525 -7.203) 13.168 2.551 ( -0.451 -7.625 -7.239) 10.524 2.711 ( -1.702 0.258 -5.787) 6.037 2.778 ( -4.682 2.350 -2.459) 5.787 2.925 ( 0.904 -11.638 -1.485) 11.767 3.027 ( 2.752 -6.435 -2.365) 7.388 3.220 ( 11.614 6.075 -2.929) 13.430 3.326 ( -6.365 2.157 -5.486) 8.676 3.610 ( 2.808 13.414 3.453) 14.133 3.886 ( 3.742 3.265 0.399) 4.982 3.960 ( -1.361 11.462 1.027) 11.588 4.031 ( -5.326 17.686 -0.336) 18.474 4.391 ( 2.271 -0.975 1.050) 2.685 4.589 ( 4.762 5.219 3.734) 7.991 4.676 ( -1.669 -3.126 3.532) 5.003 4.802 ( -9.637 4.621 -4.704) 11.677 4.878 ( -2.270 -1.466 2.735) 3.844 4.950 ( -2.316 -2.442 -2.536) 4.214 5.227 ( 4.869 9.169 3.917) 11.096 5.298 ( -12.220 4.180 -0.941) 12.949 5.384 ( 2.456 2.590 -2.350) 4.274 5.507 ( 1.549 2.072 1.959) 3.245 5.714 ( -4.051 -2.263 -5.924) 7.525 5.753 ( -2.435 7.932 -9.063) 12.288 5.942 ( 0.177 -2.168 -3.163) 3.838 6.001 ( 2.702 -7.039 1.250) 7.642 6.270 ( 6.921 5.632 4.345) 9.924 6.356 ( 0.782 -3.982 4.603) 6.136 6.549 ( 0.996 4.156 3.798) 5.718 6.577 ( -8.322 -2.168 6.786) 10.955 6.912 ( 4.633 1.287 1.716) 5.106 7.193 ( -6.921 5.229 -4.796) 9.912 7.284 ( 2.188 -6.719 -0.820) 7.114 7.347 ( 1.188 -11.862 -0.718) 11.943 7.587 ( 6.125 4.274 1.710) 7.662 7.825 ( -3.994 -14.816 0.130) 15.345 7.845 ( 2.898 -9.677 -3.272) 10.619 8.168 ( 1.924 -9.786 0.445) 9.983 8.324 ( -5.809 -1.073 5.831) 8.300 8.422 ( -0.810 -2.392 -4.152) 4.860 8.634 ( -0.009 -6.590 -5.288) 8.450 8.680 ( 7.500 2.660 -2.071) 8.222 8.760 ( 8.228 1.713 -6.029) 10.344 8.971 ( -0.071 3.579 3.619) 5.091 9.063 ( -0.840 -3.141 4.012) 5.164 9.138 ( -4.172 2.115 -4.910) 6.781 9.165 ( -3.563 1.441 -0.916) 3.951 9.297 ( 2.061 -1.482 4.940) 5.554 9.490 ( 1.752 0.416 2.242) 2.876 9.510 ( -1.750 0.799 4.718) 5.096 9.556 ( 0.349 -1.417 1.849) 2.356 9.778 ( -5.826 -3.703 6.537) 9.507 10.618 ( 2.224 9.569 -2.003) 10.026 10.737 ( 6.097 1.296 -11.072) 12.706 10.784 ( -0.024 4.583 -5.828) 7.414 11.396 ( -4.572 -7.264 -14.201) 16.593 ======================= Grid point 80 (32/60) ======================= q-point: ( 0.43 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.995 10.114 3.443) 10.730 1.432 ( -7.524 7.212 1.815) 10.579 2.132 ( 11.655 -1.760 8.215) 14.368 2.184 ( 8.441 -7.734 2.496) 11.717 2.391 ( 8.369 -7.170 -9.021) 14.242 2.534 ( -7.163 1.203 -5.201) 8.934 2.561 ( 0.259 -2.298 -2.524) 3.424 2.681 ( -6.287 -3.196 -2.567) 7.505 2.944 ( 2.517 -2.016 -0.089) 3.226 3.064 ( -4.926 0.989 -1.574) 5.265 3.157 ( 0.197 1.282 2.276) 2.620 3.284 ( -6.731 2.790 -1.845) 7.517 3.754 ( 7.585 11.801 -4.813) 14.831 3.864 ( -3.253 11.021 -3.645) 12.055 4.108 ( 16.438 3.511 -10.756) 19.955 4.167 ( 12.854 13.426 -7.773) 20.147 4.422 ( -7.236 -4.916 -5.505) 10.336 4.494 ( -15.488 8.323 -13.637) 22.251 4.607 ( -0.079 5.119 -2.724) 5.799 4.740 ( -5.836 3.742 -4.452) 8.239 4.835 ( 10.095 5.114 2.794) 11.656 4.934 ( 2.302 -3.579 2.101) 4.746 5.098 ( -2.423 -0.711 1.306) 2.843 5.313 ( -14.884 0.211 -9.181) 17.489 5.360 ( 5.599 2.740 3.049) 6.939 5.455 ( -4.891 -0.563 3.389) 5.977 5.659 ( 5.114 10.475 2.733) 11.973 5.747 ( -1.949 11.951 -3.278) 12.545 5.994 ( 4.104 -3.751 -2.284) 6.011 6.046 ( 0.504 -6.133 -0.860) 6.213 6.325 ( -1.994 -1.187 6.747) 7.135 6.371 ( -6.321 -0.473 7.108) 9.524 6.429 ( 5.850 3.453 2.426) 7.214 6.537 ( -3.390 3.258 1.106) 4.830 6.989 ( 3.359 1.999 -2.362) 4.567 7.075 ( -4.961 3.171 -2.966) 6.593 7.347 ( 2.907 -9.353 1.091) 9.855 7.371 ( 0.491 -10.027 0.890) 10.078 7.794 ( 1.359 -18.203 -0.806) 18.272 7.816 ( 13.925 1.335 11.317) 17.993 7.848 ( -1.628 -12.814 -1.562) 13.011 8.124 ( -13.151 0.238 11.785) 17.660 8.262 ( 6.075 -8.408 5.679) 11.825 8.368 ( -4.003 -5.957 1.456) 7.323 8.667 ( 3.702 2.313 0.220) 4.371 8.747 ( -1.802 9.361 2.322) 9.812 8.937 ( 3.861 -2.104 -6.023) 7.457 8.947 ( -0.531 0.219 -2.915) 2.971 9.090 ( 1.330 1.346 1.519) 2.426 9.101 ( 1.673 -0.508 -1.651) 2.405 9.136 ( 4.919 -2.636 2.130) 5.974 9.331 ( -2.059 -3.645 9.105) 10.022 9.428 ( -3.016 0.559 2.910) 4.229 9.512 ( -7.447 0.103 7.202) 10.360 9.540 ( 1.497 -1.075 -0.056) 1.844 9.585 ( -4.821 -2.276 0.314) 5.340 10.684 ( 3.696 8.024 -9.050) 12.647 10.748 ( -2.192 6.833 -9.251) 11.708 10.970 ( 13.164 -1.296 -19.161) 23.284 11.229 ( -11.138 -4.366 -18.151) 21.738 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 9.569 8.575) 12.849 1.619 ( 0.000 4.568 12.166) 12.996 1.970 ( 0.000 5.842 -3.336) 6.727 2.002 ( 0.000 15.702 4.043) 16.214 2.099 ( 0.000 -3.973 7.294) 8.306 2.271 ( 0.000 13.440 0.497) 13.449 2.359 ( 0.000 -16.344 4.714) 17.010 2.636 ( 0.000 -17.763 -11.196) 20.998 2.909 ( 0.000 0.783 -6.550) 6.597 2.941 ( 0.000 -0.252 -10.253) 10.256 3.121 ( 0.000 10.707 -4.980) 11.809 3.358 ( 0.000 -9.990 -5.377) 11.345 3.804 ( 0.000 17.092 14.800) 22.609 4.103 ( 0.000 -9.764 13.086) 16.327 4.195 ( 0.000 8.651 11.326) 14.252 4.327 ( 0.000 -3.980 5.549) 6.829 4.466 ( 0.000 5.109 7.137) 8.777 4.534 ( 0.000 -3.873 13.160) 13.718 4.720 ( 0.000 11.463 4.141) 12.188 4.889 ( 0.000 2.316 5.572) 6.034 5.003 ( 0.000 -3.492 -2.436) 4.257 5.056 ( 0.000 -8.775 -5.424) 10.316 5.352 ( 0.000 10.166 6.802) 12.231 5.414 ( 0.000 2.330 0.110) 2.333 5.457 ( 0.000 -2.912 5.227) 5.983 5.490 ( 0.000 -2.986 2.651) 3.993 5.531 ( 0.000 22.182 2.744) 22.352 5.829 ( 0.000 5.676 -0.946) 5.754 6.009 ( 0.000 -7.646 -3.603) 8.453 6.101 ( 0.000 12.723 2.654) 12.997 6.175 ( 0.000 -21.183 0.121) 21.184 6.363 ( 0.000 -5.313 -1.533) 5.530 6.574 ( 0.000 5.479 -4.221) 6.917 6.622 ( 0.000 17.854 4.631) 18.445 6.748 ( 0.000 -9.270 -0.773) 9.302 7.061 ( 0.000 -20.762 1.619) 20.825 7.120 ( 0.000 -3.392 -2.165) 4.024 7.154 ( 0.000 -4.754 -1.634) 5.027 7.736 ( 0.000 0.456 -5.080) 5.101 7.780 ( 0.000 -4.413 -0.584) 4.451 7.880 ( 0.000 3.264 -17.172) 17.480 7.934 ( 0.000 -1.058 -19.273) 19.302 8.286 ( 0.000 3.251 -12.672) 13.082 8.378 ( 0.000 1.032 -0.640) 1.214 8.388 ( 0.000 -4.833 -12.416) 13.324 8.457 ( 0.000 -7.473 -4.401) 8.672 8.819 ( 0.000 4.823 1.047) 4.935 8.920 ( 0.000 -3.525 2.740) 4.465 9.133 ( 0.000 0.634 5.708) 5.743 9.178 ( 0.000 -2.081 6.394) 6.724 9.350 ( 0.000 2.212 -2.914) 3.659 9.370 ( 0.000 0.605 -3.469) 3.521 9.445 ( 0.000 1.744 3.069) 3.530 9.465 ( 0.000 -0.303 0.487) 0.574 9.573 ( 0.000 0.167 0.957) 0.972 9.575 ( 0.000 0.226 3.566) 3.573 10.744 ( 0.000 3.027 6.490) 7.161 10.790 ( 0.000 -1.516 4.768) 5.003 10.919 ( 0.000 11.952 5.191) 13.031 11.166 ( 0.000 -10.657 0.601) 10.674 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.14 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 2.024 7.798 9.797) 12.684 1.622 ( 2.372 5.457 8.284) 10.200 1.882 ( -2.475 5.843 13.363) 14.793 1.972 ( 0.702 -1.763 -0.464) 1.954 2.170 ( -6.361 15.243 -4.544) 17.130 2.355 ( 11.712 0.915 2.168) 11.946 2.443 ( 6.360 -11.350 -6.543) 14.563 2.633 ( 3.543 -18.089 -5.781) 19.318 2.852 ( -4.475 1.651 -8.650) 9.878 2.907 ( -3.465 -2.472 -8.891) 9.857 3.221 ( 7.663 10.406 -5.605) 14.087 3.391 ( 1.861 -5.130 -6.174) 8.240 3.877 ( 5.193 12.396 13.429) 18.999 3.975 ( -10.903 2.829 10.012) 15.071 4.249 ( 0.737 0.419 10.756) 10.789 4.277 ( -0.669 0.189 9.233) 9.259 4.412 ( -1.044 4.549 4.748) 6.658 4.527 ( 1.575 -5.480 8.123) 9.925 4.758 ( 1.633 12.980 4.548) 13.850 4.872 ( -1.800 2.946 0.195) 3.457 4.937 ( -4.142 -3.238 0.293) 5.266 5.013 ( -3.629 -5.889 -4.786) 8.412 5.372 ( 0.716 5.115 0.295) 5.173 5.426 ( 0.337 7.046 3.886) 8.053 5.457 ( 3.554 2.982 3.470) 5.794 5.542 ( 1.551 -2.860 0.975) 3.397 5.655 ( 8.015 10.103 2.007) 13.051 5.868 ( 1.626 4.510 2.137) 5.248 5.969 ( -11.669 -5.895 -9.364) 16.081 6.086 ( 3.740 -11.454 0.947) 12.087 6.108 ( -1.171 13.486 0.273) 13.539 6.424 ( 0.994 -13.743 1.352) 13.845 6.460 ( -1.979 10.363 -1.958) 10.731 6.679 ( 1.909 9.881 5.377) 11.410 6.748 ( 2.210 -8.546 2.513) 9.178 7.018 ( -1.445 -14.525 2.107) 14.748 7.170 ( 1.507 -3.727 -2.251) 4.607 7.202 ( 2.683 -8.886 -3.885) 10.063 7.705 ( -6.371 -1.116 -3.035) 7.144 7.711 ( -5.811 2.244 -10.827) 12.491 7.771 ( -2.713 2.477 -3.553) 5.110 7.941 ( -1.779 -9.166 -11.808) 15.054 8.342 ( 2.568 2.077 -8.018) 8.671 8.394 ( 0.673 -2.031 -6.755) 7.086 8.446 ( 5.607 -0.831 -3.358) 6.589 8.493 ( 3.676 -5.075 -4.457) 7.690 8.804 ( 0.358 5.911 -1.380) 6.081 8.928 ( 1.101 -5.017 0.258) 5.142 9.117 ( -0.455 4.035 7.000) 8.093 9.205 ( 1.551 -3.437 5.885) 6.990 9.271 ( -5.257 1.599 -3.478) 6.502 9.289 ( -5.548 0.059 -2.015) 5.903 9.475 ( 1.205 1.371 2.941) 3.462 9.504 ( 0.868 -1.200 1.742) 2.287 9.585 ( 2.248 3.759 2.306) 4.950 9.667 ( 5.149 -3.432 1.797) 6.444 10.731 ( -0.752 2.499 1.934) 3.248 10.762 ( -2.031 -0.013 1.445) 2.492 10.938 ( 1.669 11.993 1.719) 12.230 11.194 ( 1.925 -11.332 -2.846) 11.841 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.29 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.599 8.855 7.535) 11.642 1.689 ( 1.762 2.307 5.417) 6.146 1.855 ( -1.802 1.648 9.454) 9.765 1.991 ( 1.201 -5.339 14.926) 15.898 2.177 ( 7.915 9.238 -14.521) 18.943 2.389 ( 0.426 -8.792 -9.156) 12.701 2.686 ( 6.831 -5.234 -4.240) 9.593 2.707 ( -4.546 -2.873 -7.288) 9.057 2.789 ( 2.058 1.089 -3.708) 4.379 2.876 ( 6.762 -6.424 -3.718) 10.041 3.359 ( 2.259 4.434 -5.363) 7.315 3.374 ( -4.340 2.202 -7.186) 8.679 3.793 ( -2.271 4.503 -0.252) 5.049 3.860 ( -3.363 -2.429 0.017) 4.149 4.277 ( 1.093 8.308 4.166) 9.358 4.381 ( 4.657 -0.564 5.479) 7.213 4.452 ( 7.344 16.829 7.333) 19.771 4.615 ( 5.541 0.926 2.684) 6.225 4.757 ( 0.422 4.914 3.854) 6.259 4.834 ( -2.624 -2.939 -0.482) 3.969 4.876 ( -3.250 3.134 -3.382) 5.641 4.930 ( -2.344 -0.395 -5.254) 5.767 5.350 ( -12.908 2.772 -3.826) 13.745 5.389 ( -0.368 4.661 0.579) 4.711 5.479 ( -0.776 0.060 -5.334) 5.390 5.529 ( 0.135 0.326 2.755) 2.778 5.738 ( 0.505 0.019 -7.157) 7.174 5.809 ( -2.002 -7.029 -2.282) 7.657 5.893 ( 3.906 15.271 5.424) 16.670 6.092 ( 1.222 12.530 -3.762) 13.140 6.202 ( 5.109 -9.338 6.615) 12.533 6.407 ( -1.607 -8.409 3.404) 9.213 6.494 ( 2.163 8.674 3.138) 9.474 6.703 ( 0.028 7.445 5.945) 9.527 6.842 ( 5.117 -11.429 2.486) 12.767 7.004 ( -0.180 -12.398 2.666) 12.682 7.182 ( 0.035 -3.792 -1.432) 4.054 7.229 ( 0.827 -9.000 -3.871) 9.832 7.481 ( -11.291 2.296 -4.552) 12.388 7.636 ( -4.681 -6.664 -2.820) 8.618 7.767 ( 3.047 3.709 1.757) 5.112 7.932 ( 3.134 -10.596 -0.100) 11.051 8.318 ( -5.123 0.928 1.123) 5.326 8.363 ( -3.713 -2.886 -1.883) 5.066 8.574 ( 6.968 1.283 -1.213) 7.188 8.640 ( 10.247 -3.767 -0.834) 10.950 8.867 ( 4.727 5.591 -6.632) 9.878 8.974 ( 2.901 -4.318 -3.037) 6.024 9.104 ( -1.870 6.549 7.836) 10.383 9.164 ( -4.543 0.709 -3.325) 5.674 9.184 ( -3.948 0.333 -1.939) 4.411 9.241 ( 1.413 -4.206 7.504) 8.718 9.488 ( -0.255 -0.180 1.667) 1.696 9.495 ( -1.060 -1.065 2.262) 2.715 9.592 ( -2.346 3.686 3.979) 5.909 9.684 ( -4.635 -4.688 5.393) 8.518 10.750 ( 2.418 2.475 -7.764) 8.500 10.765 ( 4.430 0.725 -9.362) 10.383 10.965 ( 0.252 11.331 -4.730) 12.282 11.202 ( -1.951 -10.418 -9.104) 13.972 ======================= Grid point 87 (36/60) ======================= q-point: ( 0.43 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 1.009 12.735 5.344) 13.848 1.652 ( -3.773 13.818 7.340) 16.095 1.896 ( 4.994 -13.511 2.855) 14.684 1.985 ( -2.658 -14.212 7.098) 16.107 2.385 ( 10.505 3.340 -7.495) 13.330 2.461 ( 5.848 -4.317 -5.065) 8.859 2.571 ( -7.490 0.606 -4.390) 8.703 2.602 ( -7.352 -2.956 -4.690) 9.208 2.965 ( 9.605 4.099 -0.711) 10.468 3.072 ( 9.334 -3.636 -0.509) 10.030 3.181 ( -10.139 4.605 -1.477) 11.233 3.283 ( -9.083 -2.980 -1.627) 9.696 3.917 ( 11.945 4.144 -13.193) 18.273 3.973 ( 12.235 -0.334 -12.525) 17.512 4.205 ( -8.507 4.227 -8.354) 12.650 4.281 ( -10.737 -3.406 -7.515) 13.541 4.586 ( 1.933 13.588 -1.582) 13.815 4.698 ( -6.601 7.169 -9.419) 13.553 4.757 ( 3.813 4.496 -5.288) 7.919 4.815 ( -1.301 -5.393 -6.398) 8.468 4.911 ( 12.550 8.208 6.659) 16.408 4.945 ( 3.019 5.071 4.082) 7.176 5.104 ( -5.949 3.231 0.218) 6.773 5.263 ( -12.133 -6.304 -0.732) 13.692 5.493 ( 1.870 11.023 -1.704) 11.310 5.523 ( -0.801 9.038 1.233) 9.156 5.779 ( 2.092 -9.610 -1.449) 9.941 5.793 ( 0.683 -10.661 -0.626) 10.701 6.022 ( 6.502 15.218 3.624) 16.941 6.107 ( -1.056 13.031 0.577) 13.087 6.267 ( 1.606 -5.547 6.587) 8.760 6.327 ( -4.796 -5.419 5.352) 9.000 6.563 ( 4.566 11.093 2.775) 12.313 6.659 ( -4.041 9.531 3.701) 10.994 6.927 ( 3.672 -17.004 0.845) 17.417 6.990 ( -1.857 -15.089 2.571) 15.419 7.180 ( 0.601 -1.975 -1.111) 2.344 7.238 ( -3.658 5.478 -2.011) 6.887 7.345 ( 2.999 -14.232 -2.577) 14.771 7.492 ( -8.494 -15.061 -2.039) 17.411 7.927 ( 11.175 5.700 7.734) 14.737 8.073 ( 8.755 -7.888 5.404) 12.964 8.157 ( -9.917 2.659 6.463) 12.132 8.247 ( -7.335 -5.325 3.022) 9.554 8.757 ( 10.600 5.656 3.168) 12.425 8.870 ( 10.421 -3.608 0.128) 11.029 8.937 ( -0.410 5.275 -3.161) 6.163 8.980 ( -4.399 1.627 0.056) 4.691 9.068 ( 2.769 0.513 0.833) 2.937 9.098 ( -1.446 0.017 -0.814) 1.659 9.120 ( -2.814 0.130 0.458) 2.854 9.210 ( -6.642 -6.917 10.908) 14.525 9.459 ( 0.215 1.836 0.700) 1.977 9.498 ( 0.459 -1.599 1.273) 2.095 9.526 ( -3.808 0.125 1.732) 4.185 9.543 ( -5.046 -1.448 2.157) 5.676 10.835 ( 5.266 5.563 -12.442) 14.611 10.915 ( 5.146 1.987 -13.439) 14.527 10.940 ( 0.892 4.123 -12.650) 13.334 11.105 ( -7.314 -7.089 -14.170) 17.451 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 0.000 12.683) 12.683 1.503 ( 0.000 0.000 -2.575) 2.575 1.641 ( 0.000 0.000 5.943) 5.943 1.949 ( 0.000 0.000 11.695) 11.695 2.110 ( 0.000 0.000 12.398) 12.398 2.158 ( 0.000 0.000 -13.908) 13.908 2.535 ( 0.000 0.000 -12.512) 12.512 2.607 ( 0.000 0.000 -9.472) 9.472 2.967 ( 0.000 0.000 4.676) 4.676 3.124 ( 0.000 0.000 3.958) 3.958 3.266 ( 0.000 0.000 12.147) 12.147 3.380 ( 0.000 0.000 0.914) 0.914 3.424 ( 0.000 0.000 -1.340) 1.340 3.866 ( 0.000 0.000 -14.203) 14.203 4.129 ( 0.000 0.000 17.400) 17.400 4.322 ( 0.000 0.000 15.233) 15.233 4.462 ( 0.000 0.000 1.324) 1.324 4.770 ( 0.000 0.000 2.027) 2.027 4.793 ( 0.000 0.000 -4.523) 4.523 4.854 ( 0.000 0.000 1.201) 1.201 5.049 ( 0.000 0.000 4.516) 4.516 5.074 ( 0.000 0.000 6.295) 6.295 5.329 ( 0.000 0.000 -4.044) 4.044 5.340 ( 0.000 0.000 -4.310) 4.310 5.470 ( 0.000 0.000 11.801) 11.801 5.598 ( 0.000 0.000 9.805) 9.805 5.657 ( 0.000 0.000 3.538) 3.538 5.743 ( 0.000 0.000 2.176) 2.176 6.020 ( 0.000 0.000 -5.579) 5.579 6.117 ( 0.000 0.000 2.372) 2.372 6.125 ( 0.000 0.000 2.495) 2.495 6.211 ( 0.000 0.000 -5.470) 5.470 6.253 ( 0.000 0.000 -4.804) 4.804 6.682 ( 0.000 0.000 -11.830) 11.830 6.880 ( 0.000 0.000 3.615) 3.615 7.161 ( 0.000 0.000 -9.576) 9.576 7.432 ( 0.000 0.000 1.328) 1.328 7.446 ( 0.000 0.000 0.860) 0.860 7.488 ( 0.000 0.000 -7.718) 7.718 7.618 ( 0.000 0.000 -8.688) 8.688 7.723 ( 0.000 0.000 0.548) 0.548 7.874 ( 0.000 0.000 -6.489) 6.489 8.276 ( 0.000 0.000 -3.537) 3.537 8.325 ( 0.000 0.000 -6.821) 6.821 8.470 ( 0.000 0.000 2.829) 2.829 8.654 ( 0.000 0.000 -6.975) 6.975 8.760 ( 0.000 0.000 4.142) 4.142 8.987 ( 0.000 0.000 1.006) 1.006 9.062 ( 0.000 0.000 -2.569) 2.569 9.110 ( 0.000 0.000 -11.175) 11.175 9.398 ( 0.000 0.000 3.964) 3.964 9.416 ( 0.000 0.000 3.466) 3.466 9.424 ( 0.000 0.000 2.638) 2.638 9.450 ( 0.000 0.000 1.243) 1.243 9.564 ( 0.000 0.000 1.638) 1.638 9.583 ( 0.000 0.000 1.333) 1.333 10.686 ( 0.000 0.000 9.370) 9.370 10.849 ( 0.000 0.000 0.691) 0.691 10.959 ( 0.000 0.000 10.613) 10.613 11.332 ( 0.000 0.000 -7.774) 7.774 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 4.752 0.000 9.150) 10.310 1.480 ( -1.972 0.000 -1.991) 2.802 1.701 ( 6.319 0.000 5.328) 8.265 1.933 ( 2.634 0.000 3.955) 4.752 2.168 ( 5.449 0.000 11.925) 13.111 2.343 ( 11.391 0.000 -10.089) 15.217 2.610 ( 0.532 0.000 -8.099) 8.117 2.634 ( 9.192 0.000 -11.359) 14.612 2.904 ( -4.721 0.000 5.031) 6.899 3.113 ( -1.765 0.000 -0.587) 1.860 3.311 ( 4.174 0.000 11.494) 12.229 3.316 ( -6.408 0.000 1.701) 6.629 3.378 ( -4.162 0.000 -1.488) 4.419 3.788 ( -6.626 0.000 -11.545) 13.312 4.131 ( -0.990 0.000 17.522) 17.550 4.137 ( -11.588 0.000 12.611) 17.126 4.431 ( -4.651 0.000 -1.507) 4.889 4.747 ( -3.150 0.000 4.979) 5.892 4.809 ( -1.293 0.000 -1.970) 2.357 4.954 ( -5.088 0.000 6.677) 8.395 4.958 ( 5.257 0.000 -2.760) 5.938 5.082 ( -5.349 0.000 -0.895) 5.423 5.143 ( -12.460 0.000 9.482) 15.658 5.243 ( 0.378 0.000 0.413) 0.560 5.407 ( 2.978 0.000 -4.362) 5.282 5.541 ( -9.611 0.000 0.590) 9.629 5.600 ( -15.592 0.000 -10.919) 19.035 5.657 ( -6.217 0.000 -4.858) 7.890 6.066 ( -7.196 0.000 -3.482) 7.994 6.073 ( 0.675 0.000 -0.905) 1.129 6.075 ( 14.478 0.000 9.334) 17.226 6.388 ( 8.726 0.000 -1.765) 8.903 6.408 ( 11.213 0.000 7.471) 13.475 6.766 ( 3.255 0.000 -5.918) 6.754 6.888 ( 0.703 0.000 3.249) 3.324 7.102 ( -3.675 0.000 -6.432) 7.407 7.395 ( -1.774 0.000 3.071) 3.547 7.455 ( 0.336 0.000 -0.204) 0.393 7.469 ( 3.867 0.000 2.677) 4.703 7.761 ( 3.998 0.000 -0.191) 4.002 7.900 ( 18.945 0.000 -14.259) 23.712 7.923 ( 2.681 0.000 -6.126) 6.687 8.309 ( -0.283 0.000 -3.617) 3.628 8.384 ( 9.958 0.000 -5.653) 11.451 8.472 ( 0.094 0.000 3.082) 3.084 8.647 ( -0.647 0.000 -6.233) 6.266 8.703 ( -3.440 0.000 6.197) 7.088 8.980 ( -0.358 0.000 1.496) 1.538 9.064 ( 0.180 0.000 -2.730) 2.736 9.091 ( -3.060 0.000 -9.064) 9.567 9.354 ( -4.257 0.000 3.763) 5.681 9.397 ( 0.445 0.000 4.647) 4.668 9.424 ( 0.182 0.000 0.053) 0.190 9.501 ( 3.990 0.000 0.376) 4.007 9.591 ( 1.703 0.000 2.275) 2.841 9.698 ( 9.648 0.000 -2.215) 9.899 10.635 ( -4.849 0.000 7.449) 8.888 10.781 ( -6.204 0.000 -0.673) 6.241 10.850 ( -10.180 0.000 9.814) 14.140 11.292 ( -4.375 0.000 -11.228) 12.050 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -2.709 0.000 4.348) 5.122 1.433 ( -3.614 0.000 -3.210) 4.834 1.903 ( 12.646 0.000 1.289) 12.711 2.076 ( 10.305 0.000 0.726) 10.331 2.327 ( 10.208 0.000 11.327) 15.248 2.479 ( 1.242 0.000 -5.013) 5.165 2.646 ( 3.237 0.000 -4.089) 5.215 2.776 ( -4.748 0.000 5.431) 7.214 2.878 ( 8.203 0.000 -13.954) 16.186 3.061 ( -2.765 0.000 -4.570) 5.341 3.153 ( -7.726 0.000 1.789) 7.931 3.266 ( -6.622 0.000 -2.511) 7.082 3.442 ( 9.043 0.000 3.597) 9.732 3.660 ( -3.077 0.000 -6.659) 7.336 3.940 ( -6.899 0.000 7.182) 9.959 4.039 ( -8.538 0.000 15.759) 17.924 4.337 ( -4.672 0.000 -8.388) 9.601 4.624 ( -12.998 0.000 -0.439) 13.005 4.659 ( -5.212 0.000 -0.439) 5.230 4.791 ( -10.725 0.000 2.439) 10.999 4.826 ( -12.623 0.000 -6.763) 14.321 5.008 ( 0.663 0.000 0.052) 0.665 5.183 ( 7.377 0.000 3.599) 8.208 5.279 ( 0.782 0.000 0.047) 0.784 5.301 ( -11.428 0.000 -3.321) 11.901 5.380 ( -3.384 0.000 -8.710) 9.344 5.485 ( 4.923 0.000 -0.425) 4.941 5.622 ( 3.992 0.000 -5.146) 6.513 5.980 ( -2.214 0.000 1.258) 2.547 6.095 ( 0.751 0.000 -1.289) 1.492 6.314 ( 7.963 0.000 6.840) 10.498 6.500 ( 2.144 0.000 -1.640) 2.699 6.529 ( 0.112 0.000 7.640) 7.641 6.713 ( -7.825 0.000 1.792) 8.028 6.901 ( 0.604 0.000 0.878) 1.066 7.042 ( -2.707 0.000 -4.194) 4.992 7.396 ( 1.729 0.000 0.736) 1.879 7.460 ( 0.205 0.000 -1.176) 1.194 7.688 ( 16.862 0.000 13.856) 21.825 7.851 ( 3.466 0.000 -1.324) 3.711 7.963 ( 1.370 0.000 -5.627) 5.791 8.263 ( 14.839 0.000 -11.518) 18.785 8.378 ( 7.385 0.000 5.237) 9.053 8.459 ( -1.930 0.000 4.460) 4.860 8.615 ( 8.372 0.000 -3.890) 9.231 8.627 ( -1.458 0.000 -4.730) 4.949 8.672 ( 2.866 0.000 3.719) 4.695 8.990 ( 1.666 0.000 1.114) 2.004 8.997 ( -5.098 0.000 -5.324) 7.371 9.069 ( 0.291 0.000 -2.589) 2.605 9.259 ( -3.209 0.000 6.147) 6.934 9.420 ( 1.797 0.000 6.202) 6.457 9.464 ( 3.024 0.000 -2.642) 4.015 9.576 ( 2.344 0.000 1.377) 2.719 9.626 ( 1.540 0.000 3.282) 3.625 9.890 ( 6.506 0.000 -3.150) 7.229 10.502 ( -7.160 0.000 1.025) 7.233 10.593 ( -12.006 0.000 2.593) 12.283 10.627 ( -8.038 0.000 -4.630) 9.276 11.133 ( -11.238 0.000 -17.540) 20.832 ======================= Grid point 108 (40/60) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -0.531 0.000 0.963) 1.100 1.302 ( -7.334 0.000 -2.446) 7.731 2.168 ( 11.944 0.000 -4.731) 12.847 2.291 ( 6.345 0.000 -8.004) 10.214 2.440 ( -0.865 0.000 8.426) 8.471 2.568 ( 11.500 0.000 6.383) 13.152 2.606 ( -10.570 0.000 8.339) 13.463 2.700 ( -0.275 0.000 -0.050) 0.279 2.975 ( 1.582 0.000 -10.437) 10.556 3.010 ( -2.242 0.000 -9.598) 9.857 3.051 ( -1.362 0.000 1.348) 1.916 3.120 ( -6.854 0.000 -1.133) 6.947 3.603 ( 7.547 0.000 1.368) 7.670 3.807 ( -8.205 0.000 2.305) 8.523 3.855 ( 16.404 0.000 -3.403) 16.753 3.902 ( 4.627 0.000 -2.697) 5.355 4.125 ( -14.811 0.000 -12.410) 19.323 4.316 ( -23.156 0.000 -13.720) 26.915 4.499 ( 1.700 0.000 -0.540) 1.784 4.605 ( -8.033 0.000 -5.207) 9.574 4.806 ( 7.770 0.000 2.659) 8.212 4.976 ( -6.716 0.000 -4.398) 8.028 5.196 ( 2.175 0.000 4.301) 4.820 5.263 ( -2.467 0.000 0.433) 2.505 5.307 ( 4.364 0.000 0.024) 4.364 5.359 ( -0.913 0.000 -3.370) 3.491 5.608 ( 6.719 0.000 4.681) 8.188 5.705 ( -0.061 0.000 5.993) 5.993 5.971 ( 3.166 0.000 -3.388) 4.637 6.073 ( -3.716 0.000 -3.520) 5.119 6.432 ( 4.207 0.000 2.840) 5.076 6.482 ( -1.724 0.000 7.061) 7.268 6.496 ( -2.002 0.000 -0.310) 2.026 6.537 ( -7.002 0.000 5.838) 9.116 6.925 ( 1.940 0.000 -1.136) 2.248 6.980 ( -3.174 0.000 -3.109) 4.443 7.438 ( 1.834 0.000 -1.213) 2.199 7.461 ( -0.354 0.000 -1.764) 1.800 7.909 ( 2.818 0.000 -2.498) 3.766 7.961 ( -1.709 0.000 -4.999) 5.283 8.070 ( 17.895 0.000 14.634) 23.117 8.352 ( -8.905 0.000 8.512) 12.319 8.487 ( 6.823 0.000 -5.708) 8.895 8.539 ( 6.406 0.000 7.528) 9.885 8.582 ( -3.024 0.000 -3.952) 4.976 8.626 ( -2.190 0.000 6.434) 6.797 8.827 ( 5.360 0.000 -5.672) 7.804 8.910 ( -3.594 0.000 -3.055) 4.716 9.040 ( 2.533 0.000 -0.382) 2.561 9.071 ( -0.397 0.000 -1.701) 1.747 9.332 ( 11.543 0.000 7.038) 13.520 9.477 ( 3.956 0.000 7.731) 8.685 9.507 ( -0.759 0.000 -3.335) 3.420 9.565 ( -3.428 0.000 6.351) 7.217 9.655 ( 1.917 0.000 7.023) 7.280 9.812 ( -12.916 0.000 14.811) 19.651 10.409 ( -0.629 0.000 -8.017) 8.041 10.475 ( -6.173 0.000 -9.216) 11.093 10.559 ( 9.852 0.000 -19.554) 21.896 10.849 ( -15.602 0.000 -22.215) 27.146 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 11.110 2.949) 11.494 1.472 ( 0.000 0.757 -11.313) 11.338 1.725 ( 0.000 4.901 7.969) 9.356 2.040 ( 0.000 7.552 13.932) 15.847 2.138 ( 0.000 -2.601 -15.230) 15.450 2.260 ( 0.000 11.464 13.605) 17.791 2.529 ( 0.000 -1.965 -2.949) 3.543 2.658 ( 0.000 4.874 -7.103) 8.614 2.852 ( 0.000 -5.882 -1.096) 5.983 2.985 ( 0.000 -12.237 -5.060) 13.242 3.053 ( 0.000 -5.471 7.400) 9.203 3.410 ( 0.000 -5.202 -5.830) 7.813 3.787 ( 0.000 22.594 20.254) 30.343 4.124 ( 0.000 20.343 -4.254) 20.783 4.236 ( 0.000 11.209 8.069) 13.811 4.344 ( 0.000 3.066 14.857) 15.170 4.433 ( 0.000 -2.143 1.986) 2.922 4.770 ( 0.000 -3.795 -3.326) 5.047 4.773 ( 0.000 0.265 2.888) 2.900 4.888 ( 0.000 4.186 -0.807) 4.263 5.039 ( 0.000 -4.498 4.394) 6.288 5.040 ( 0.000 0.836 5.570) 5.633 5.332 ( 0.000 0.439 -2.948) 2.981 5.341 ( 0.000 1.752 -0.416) 1.801 5.425 ( 0.000 -0.914 8.762) 8.809 5.573 ( 0.000 -1.731 2.070) 2.698 5.695 ( 0.000 -5.720 1.830) 6.006 5.824 ( 0.000 -3.097 2.673) 4.091 5.859 ( 0.000 9.332 2.021) 9.549 6.092 ( 0.000 -2.925 3.552) 4.601 6.234 ( 0.000 3.206 -7.304) 7.977 6.303 ( 0.000 7.640 -1.268) 7.745 6.377 ( 0.000 10.289 -1.882) 10.460 6.572 ( 0.000 -9.729 -8.663) 13.027 6.893 ( 0.000 0.468 3.984) 4.011 7.162 ( 0.000 -0.746 -7.869) 7.904 7.310 ( 0.000 -12.019 0.062) 12.019 7.329 ( 0.000 -8.746 -0.983) 8.801 7.487 ( 0.000 -0.101 -8.635) 8.636 7.617 ( 0.000 -0.905 -10.772) 10.810 7.730 ( 0.000 0.659 0.262) 0.709 7.854 ( 0.000 -2.200 -4.879) 5.352 8.166 ( 0.000 -8.479 -3.973) 9.364 8.275 ( 0.000 -4.634 -8.261) 9.472 8.420 ( 0.000 -3.391 1.285) 3.626 8.532 ( 0.000 -8.429 -5.548) 10.091 8.789 ( 0.000 2.999 4.893) 5.739 9.010 ( 0.000 1.130 1.888) 2.200 9.131 ( 0.000 1.378 -8.324) 8.438 9.137 ( 0.000 5.603 -2.759) 6.245 9.338 ( 0.000 -2.126 4.034) 4.560 9.386 ( 0.000 -2.637 3.189) 4.138 9.466 ( 0.000 1.096 1.359) 1.746 9.475 ( 0.000 1.478 1.337) 1.993 9.576 ( 0.000 1.102 1.513) 1.871 9.601 ( 0.000 1.588 1.179) 1.978 10.764 ( 0.000 6.104 6.890) 9.205 10.863 ( 0.000 0.990 1.584) 1.868 10.954 ( 0.000 0.037 9.435) 9.435 11.274 ( 0.000 -4.907 -6.169) 7.883 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.14 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 6.360 11.653 0.657) 13.292 1.488 ( 0.824 2.671 -7.924) 8.402 1.728 ( 1.968 2.259 5.314) 6.101 1.978 ( -0.026 2.369 2.717) 3.605 2.248 ( 1.638 6.858 13.050) 14.833 2.355 ( 10.583 1.216 -5.341) 11.916 2.572 ( 2.086 -4.728 2.807) 5.881 2.701 ( 5.469 3.734 -10.500) 12.414 2.821 ( -2.998 -4.577 -2.364) 5.960 2.962 ( -2.136 -9.229 -7.120) 11.850 3.041 ( 0.214 -6.855 7.095) 9.868 3.357 ( -4.632 -4.330 -5.179) 8.187 3.820 ( 0.252 25.782 14.004) 29.341 4.045 ( -5.649 18.173 2.518) 19.197 4.157 ( -10.089 7.047 9.508) 15.552 4.240 ( -3.127 8.150 8.586) 12.244 4.427 ( -2.899 -0.539 0.347) 2.969 4.726 ( -4.680 -4.011 3.665) 7.171 4.778 ( 1.176 -2.177 -0.066) 2.475 4.881 ( -5.518 -2.562 -1.033) 6.171 4.984 ( -4.196 1.632 1.759) 4.834 5.000 ( -4.024 -3.254 4.678) 6.976 5.212 ( -1.689 6.810 1.136) 7.108 5.330 ( -2.053 2.829 3.111) 4.679 5.440 ( 4.621 2.680 -3.084) 6.168 5.584 ( -1.438 3.978 -1.440) 4.468 5.645 ( -5.319 -0.894 -2.801) 6.078 5.675 ( -19.249 2.916 -12.148) 22.948 5.911 ( 2.512 -3.708 1.660) 4.776 5.990 ( -2.050 -3.982 -0.780) 4.546 6.263 ( 3.329 8.614 3.549) 9.893 6.326 ( 10.460 -4.531 5.769) 12.776 6.541 ( 6.680 9.093 0.982) 11.326 6.681 ( 4.598 -7.277 -2.991) 9.113 6.902 ( 0.919 0.712 3.464) 3.653 7.149 ( -1.111 2.490 -7.653) 8.124 7.289 ( -1.691 -8.391 0.999) 8.618 7.317 ( 0.642 -10.835 0.063) 10.854 7.500 ( 4.441 0.228 0.747) 4.509 7.724 ( 2.533 -3.601 -1.650) 4.702 7.851 ( 3.511 -5.092 -5.866) 8.525 7.895 ( 12.462 -2.736 -7.958) 15.037 8.226 ( 3.589 -7.397 -4.269) 9.264 8.292 ( 3.580 -4.072 -6.447) 8.424 8.456 ( 4.396 -2.376 -0.551) 5.028 8.534 ( 0.338 -7.459 -4.876) 8.918 8.741 ( -3.352 3.425 5.538) 7.324 9.012 ( 0.085 0.762 0.954) 1.224 9.083 ( -2.286 3.161 -4.657) 6.074 9.157 ( -1.414 3.722 -4.954) 6.356 9.276 ( -2.830 -3.542 5.064) 6.797 9.369 ( -1.616 -1.781 2.320) 3.341 9.500 ( 1.345 2.760 1.563) 3.445 9.515 ( 3.933 1.583 0.792) 4.313 9.583 ( 0.650 -0.339 2.385) 2.495 9.698 ( 8.000 -0.220 -2.080) 8.269 10.714 ( -5.010 5.756 5.002) 9.124 10.800 ( -5.810 1.277 0.601) 5.979 10.856 ( -8.830 1.368 7.940) 11.954 11.237 ( -4.028 -4.741 -9.458) 11.321 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.29 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -2.725 11.246 0.983) 11.614 1.535 ( 0.588 10.390 -2.923) 10.809 1.860 ( 10.464 -3.902 -2.197) 11.382 2.045 ( 6.487 -2.072 1.579) 6.991 2.327 ( 6.396 -0.309 12.636) 14.166 2.464 ( 0.064 -0.625 2.454) 2.533 2.639 ( 3.910 -2.596 -1.167) 4.837 2.729 ( -5.708 -2.253 -2.986) 6.824 2.824 ( 4.255 -9.099 -7.246) 12.385 2.941 ( 0.879 -1.210 -8.863) 8.988 3.108 ( 6.306 -2.817 -1.612) 7.092 3.249 ( -4.965 -2.334 -3.897) 6.730 3.694 ( -7.866 13.719 4.937) 16.567 3.903 ( -10.717 10.760 -3.326) 15.547 4.052 ( -0.191 14.899 8.205) 17.010 4.129 ( -6.844 13.417 11.076) 18.696 4.367 ( -2.457 1.065 -4.287) 5.055 4.576 ( -10.736 -0.478 -5.613) 12.124 4.706 ( -9.183 1.050 -3.095) 9.748 4.787 ( -2.250 2.553 5.832) 6.752 4.884 ( -10.620 2.586 -3.835) 11.584 4.901 ( 1.679 -5.213 0.996) 5.567 5.209 ( -9.512 0.984 -5.528) 11.045 5.255 ( -1.833 2.662 -5.020) 5.970 5.357 ( 0.967 2.621 4.080) 4.945 5.529 ( 3.046 3.385 -0.434) 4.574 5.590 ( 4.151 5.104 -4.492) 7.966 5.642 ( 3.061 11.426 -3.674) 12.386 5.917 ( -0.173 -4.768 1.017) 4.879 6.010 ( 1.649 -6.707 -0.735) 6.946 6.382 ( 5.610 5.534 6.310) 10.095 6.466 ( 2.290 -3.522 5.282) 6.749 6.598 ( -1.056 5.183 1.351) 5.460 6.673 ( -5.085 -2.805 1.879) 6.104 6.921 ( 0.742 1.454 0.812) 1.824 7.097 ( -4.036 4.504 -5.516) 8.186 7.294 ( 2.473 -8.895 1.550) 9.362 7.350 ( 1.898 -9.392 -0.026) 9.582 7.685 ( 11.482 -4.849 6.567) 14.088 7.780 ( 2.046 -10.330 -2.690) 10.869 7.843 ( 1.525 -4.403 3.087) 5.590 8.186 ( 10.318 -8.621 -1.619) 13.543 8.315 ( 4.490 -3.184 -4.523) 7.124 8.359 ( 1.848 -6.344 -2.033) 6.913 8.569 ( 4.706 -2.250 -1.221) 5.357 8.636 ( 11.177 -1.288 -3.789) 11.872 8.692 ( -0.507 3.856 3.566) 5.276 9.012 ( -1.355 -0.803 -5.916) 6.122 9.029 ( -1.296 4.427 1.326) 4.799 9.112 ( -2.069 2.392 -2.345) 3.937 9.229 ( -1.310 -1.393 8.213) 8.433 9.382 ( 3.149 -1.087 2.588) 4.218 9.519 ( 0.228 2.003 0.576) 2.096 9.576 ( 1.247 0.558 0.393) 1.422 9.600 ( 0.696 -1.956 4.591) 5.038 9.849 ( 4.191 -3.679 -1.973) 5.916 10.574 ( -7.219 4.619 -0.881) 8.616 10.611 ( -9.970 1.725 0.685) 10.141 10.691 ( -6.727 5.869 -3.779) 9.694 11.092 ( -10.187 -3.587 -15.767) 19.111 ======================= Grid point 115 (44/60) ======================= q-point: ( 0.43 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.679 13.829 3.029) 14.174 1.462 ( -5.100 13.296 0.932) 14.271 2.097 ( 11.056 -7.216 -5.837) 14.435 2.205 ( 4.870 -6.716 -7.834) 11.410 2.392 ( -0.149 -3.340 12.417) 12.859 2.487 ( -0.430 -2.287 3.770) 4.431 2.599 ( -1.106 -3.168 2.993) 4.497 2.673 ( -2.535 -3.451 0.275) 4.291 2.900 ( 4.344 -2.070 -4.786) 6.786 2.968 ( -0.430 1.376 -7.959) 8.088 3.164 ( 0.692 -0.325 -1.440) 1.631 3.213 ( -1.582 2.848 -4.030) 5.182 3.660 ( 5.051 4.393 -2.628) 7.191 3.796 ( -1.194 -0.662 -2.950) 3.251 3.901 ( -3.756 4.582 -6.862) 9.066 4.081 ( -6.307 8.266 -6.177) 12.094 4.247 ( -7.040 12.701 -5.882) 15.667 4.322 ( -10.931 8.262 -4.712) 14.490 4.544 ( -0.643 4.097 -2.748) 4.974 4.629 ( -7.460 3.421 -5.745) 10.018 4.901 ( 6.803 7.313 3.631) 10.628 4.973 ( 1.994 -1.781 1.501) 3.066 5.109 ( -0.809 -1.975 -0.377) 2.168 5.175 ( -4.914 -0.184 -4.999) 7.012 5.456 ( 5.787 4.283 6.396) 9.630 5.543 ( -1.970 4.747 3.749) 6.361 5.707 ( 3.651 11.934 -0.463) 12.489 5.721 ( 3.600 7.013 2.966) 8.422 5.932 ( 2.848 -3.854 -3.117) 5.716 6.012 ( -2.390 -5.459 -2.869) 6.614 6.453 ( -0.530 -1.281 5.766) 5.931 6.478 ( 2.710 2.142 3.551) 4.954 6.516 ( -5.320 -0.408 4.449) 6.947 6.558 ( -3.902 4.691 0.971) 6.179 6.946 ( 2.096 1.874 -1.283) 3.091 7.010 ( -3.976 2.801 -3.417) 5.944 7.356 ( 2.629 -7.773 0.200) 8.208 7.378 ( 0.483 -7.012 -0.378) 7.039 7.768 ( 0.597 -16.671 -1.387) 16.739 7.788 ( -0.943 -15.038 -2.863) 15.337 8.068 ( 14.448 -0.134 11.754) 18.625 8.276 ( -3.078 -5.620 1.785) 6.651 8.338 ( -0.306 -10.287 1.845) 10.455 8.357 ( -1.421 -5.670 -0.082) 5.846 8.717 ( 5.777 6.298 -0.785) 8.582 8.737 ( 3.982 4.879 2.059) 6.626 8.812 ( 5.411 -1.000 -3.989) 6.796 8.943 ( -5.103 3.027 -1.168) 6.047 9.054 ( 2.095 1.540 0.483) 2.644 9.089 ( -0.590 1.958 -0.602) 2.132 9.298 ( 10.201 -2.416 9.040) 13.842 9.471 ( 4.731 -0.704 4.031) 6.255 9.493 ( -3.976 -1.263 -0.871) 4.262 9.558 ( -3.503 -0.340 4.968) 6.088 9.607 ( 1.875 -3.798 6.984) 8.168 9.757 ( -11.683 -4.646 12.271) 17.569 10.491 ( -0.061 5.838 -8.652) 10.438 10.557 ( -4.767 6.345 -9.480) 12.364 10.583 ( 7.233 2.186 -16.965) 18.572 10.835 ( -13.998 -1.233 -20.360) 24.739 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 7.209 -7.803) 10.623 1.580 ( 0.000 6.792 -18.454) 19.664 1.774 ( 0.000 1.337 3.423) 3.675 1.966 ( 0.000 -12.880 -11.995) 17.600 2.269 ( 0.000 13.661 14.466) 19.897 2.479 ( 0.000 7.203 12.963) 14.829 2.484 ( 0.000 -2.598 8.109) 8.515 2.653 ( 0.000 -12.363 5.255) 13.433 2.800 ( 0.000 0.684 -4.626) 4.676 2.811 ( 0.000 1.343 -4.647) 4.837 3.036 ( 0.000 4.847 -2.648) 5.523 3.226 ( 0.000 -10.528 -7.651) 13.014 4.205 ( 0.000 15.171 23.541) 28.006 4.367 ( 0.000 2.510 5.497) 6.043 4.379 ( 0.000 -0.880 12.390) 12.422 4.404 ( 0.000 0.033 3.453) 3.453 4.623 ( 0.000 10.281 5.796) 11.802 4.752 ( 0.000 10.134 0.397) 10.142 4.762 ( 0.000 -4.280 5.845) 7.245 4.900 ( 0.000 -3.789 -3.383) 5.079 5.017 ( 0.000 -2.765 3.378) 4.365 5.018 ( 0.000 2.254 1.197) 2.553 5.396 ( 0.000 4.642 -1.602) 4.911 5.425 ( 0.000 4.168 -0.170) 4.171 5.514 ( 0.000 -3.882 1.019) 4.013 5.521 ( 0.000 -5.177 0.026) 5.177 5.617 ( 0.000 19.087 4.750) 19.669 5.760 ( 0.000 2.980 -4.476) 5.377 5.936 ( 0.000 -9.829 0.246) 9.832 6.146 ( 0.000 -10.873 -0.179) 10.874 6.215 ( 0.000 3.222 4.495) 5.530 6.324 ( 0.000 1.875 -1.602) 2.466 6.498 ( 0.000 6.408 -3.158) 7.144 6.668 ( 0.000 16.678 -2.747) 16.903 6.776 ( 0.000 -14.740 4.062) 15.289 7.047 ( 0.000 -15.624 -3.997) 16.127 7.088 ( 0.000 -2.858 -0.691) 2.941 7.124 ( 0.000 -4.510 -1.349) 4.707 7.496 ( 0.000 1.277 -11.978) 12.046 7.554 ( 0.000 -4.096 -14.472) 15.040 7.750 ( 0.000 1.202 -0.338) 1.248 7.787 ( 0.000 -2.653 -0.546) 2.709 8.065 ( 0.000 0.515 -8.183) 8.199 8.147 ( 0.000 -6.111 -10.381) 12.046 8.375 ( 0.000 -0.588 0.104) 0.597 8.401 ( 0.000 -3.336 -1.733) 3.759 8.872 ( 0.000 4.561 3.852) 5.969 8.972 ( 0.000 -4.253 1.500) 4.509 9.199 ( 0.000 4.721 0.398) 4.737 9.246 ( 0.000 3.619 -1.002) 3.755 9.310 ( 0.000 -1.317 -0.991) 1.649 9.311 ( 0.000 -3.995 0.428) 4.017 9.484 ( 0.000 0.447 1.539) 1.602 9.487 ( 0.000 0.074 1.455) 1.457 9.608 ( 0.000 1.590 1.658) 2.297 9.626 ( 0.000 0.221 1.231) 1.251 10.863 ( 0.000 1.894 4.783) 5.144 10.876 ( 0.000 0.093 3.456) 3.457 11.008 ( 0.000 5.711 3.936) 6.936 11.148 ( 0.000 -6.542 -2.262) 6.922 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.14 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.868 6.533 -9.708) 12.048 1.640 ( 5.495 4.901 -16.154) 17.753 1.775 ( 0.393 3.426 4.907) 5.997 1.945 ( 0.085 -7.420 -6.015) 9.552 2.380 ( 2.545 3.598 10.436) 11.328 2.432 ( 3.137 8.292 8.757) 12.461 2.481 ( -2.345 -1.503 12.790) 13.090 2.684 ( 1.076 -12.612 6.613) 14.281 2.719 ( -1.732 0.228 -4.944) 5.244 2.775 ( -4.087 -4.050 -5.479) 7.945 3.082 ( 3.781 7.102 -7.742) 11.165 3.232 ( -0.484 -6.506 -9.836) 11.803 4.214 ( -4.477 6.934 18.288) 20.064 4.223 ( -14.628 5.278 13.632) 20.680 4.390 ( -1.471 1.035 3.526) 3.958 4.410 ( 1.859 1.232 4.003) 4.582 4.538 ( -1.392 15.501 6.879) 17.016 4.650 ( -4.179 1.775 1.615) 4.819 4.808 ( -4.021 0.715 -3.396) 5.311 4.833 ( -1.238 -3.444 -2.195) 4.267 4.946 ( -0.849 1.096 5.621) 5.789 5.003 ( -4.427 -0.595 1.041) 4.587 5.375 ( 0.652 5.193 0.091) 5.234 5.468 ( 0.898 3.833 -2.732) 4.792 5.479 ( -6.215 3.972 0.540) 7.396 5.557 ( 3.344 -4.277 1.692) 5.687 5.619 ( -3.041 3.537 -4.909) 6.772 5.749 ( -8.411 2.882 -9.213) 12.804 5.902 ( 0.842 2.677 0.737) 2.902 6.009 ( -1.970 0.950 -4.297) 4.821 6.220 ( 4.642 -1.049 6.774) 8.279 6.420 ( 1.596 -8.631 -1.954) 8.992 6.501 ( 5.692 6.147 5.748) 10.160 6.762 ( 4.148 8.055 -1.754) 9.228 6.811 ( 3.143 -9.621 6.818) 12.204 7.044 ( -0.248 -10.207 0.088) 10.210 7.114 ( 1.798 -4.684 -3.126) 5.911 7.144 ( 1.212 -5.231 -2.218) 5.809 7.505 ( 0.339 2.684 -6.006) 6.588 7.608 ( 0.382 -5.883 -6.770) 8.978 7.770 ( 1.536 -0.955 1.989) 2.689 7.807 ( 5.568 -4.069 -1.332) 7.024 8.150 ( 6.776 0.170 -9.628) 11.774 8.197 ( 4.506 -3.903 -10.513) 12.086 8.415 ( 4.472 -0.687 -0.747) 4.586 8.432 ( 3.822 -2.303 -1.878) 4.841 8.833 ( -2.901 5.059 3.463) 6.782 8.949 ( -1.643 -5.354 0.477) 5.621 9.185 ( -2.566 4.878 -1.969) 5.853 9.217 ( -3.578 1.522 -2.640) 4.700 9.252 ( -1.468 0.637 3.686) 4.018 9.310 ( 0.874 -3.719 2.202) 4.410 9.524 ( 1.752 0.660 2.165) 2.862 9.537 ( 2.726 -0.434 1.821) 3.307 9.615 ( 1.092 3.132 0.697) 3.389 9.675 ( 4.386 -2.050 -1.044) 4.953 10.794 ( -6.449 1.571 3.514) 7.510 10.810 ( -6.488 -0.197 3.142) 7.212 10.958 ( -4.305 7.284 0.717) 8.492 11.111 ( -3.656 -6.711 -5.174) 9.229 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.29 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.922 7.095 -3.410) 8.103 1.758 ( 5.907 -2.546 -9.168) 11.200 1.823 ( 2.984 9.705 1.790) 10.310 1.984 ( 3.226 -4.211 -3.937) 6.606 2.320 ( -1.297 0.695 13.196) 13.277 2.407 ( -3.068 -5.275 12.116) 13.566 2.597 ( 0.870 0.235 -0.957) 1.314 2.649 ( -1.088 -5.575 -1.710) 5.932 2.722 ( 5.267 2.462 -3.274) 6.673 2.840 ( 9.022 -6.932 0.628) 11.395 3.142 ( 0.489 3.468 -13.509) 13.955 3.200 ( -1.257 -1.877 -10.778) 11.012 3.877 ( -15.393 4.739 7.461) 17.751 3.943 ( -15.991 -1.665 6.458) 17.326 4.334 ( -7.745 5.912 0.630) 9.764 4.379 ( -7.057 1.048 -2.974) 7.730 4.595 ( -3.038 14.436 -0.973) 14.784 4.611 ( 0.973 7.264 -1.847) 7.558 4.694 ( -2.087 -3.265 -2.152) 4.432 4.802 ( -6.289 -4.051 -3.181) 8.129 4.895 ( 1.035 7.548 6.296) 9.883 4.982 ( 3.181 3.061 6.063) 7.499 5.249 ( -12.741 3.275 -5.095) 14.107 5.333 ( -5.385 0.618 -6.508) 8.470 5.430 ( 3.136 5.730 1.940) 6.813 5.538 ( 1.508 6.406 -3.498) 7.453 5.645 ( 4.452 -8.192 0.647) 9.347 5.757 ( 2.434 -10.014 -2.969) 10.725 5.985 ( 4.566 19.022 2.790) 19.761 6.042 ( 4.260 14.133 -1.483) 14.836 6.326 ( 4.367 -9.381 5.663) 11.796 6.448 ( -0.009 -11.986 0.424) 11.994 6.588 ( 2.426 8.077 5.873) 10.277 6.794 ( -1.514 9.828 -0.550) 9.959 6.876 ( 3.035 -11.049 4.633) 12.360 7.040 ( -0.203 -8.017 0.919) 8.072 7.158 ( 2.681 -5.743 -2.683) 6.882 7.163 ( 0.815 -5.711 -2.400) 6.248 7.418 ( -8.255 -3.581 -0.340) 9.005 7.560 ( -4.981 -10.340 -4.643) 12.381 7.868 ( 9.288 3.717 8.037) 12.832 7.987 ( 9.578 -7.806 4.912) 13.297 8.263 ( 0.860 -1.329 -6.218) 6.416 8.272 ( 3.367 -1.798 -6.304) 7.370 8.569 ( 10.810 1.444 -0.104) 10.906 8.605 ( 11.918 -1.639 -2.176) 12.226 8.796 ( 0.037 5.833 0.313) 5.841 8.930 ( -0.006 -6.117 -2.568) 6.634 9.116 ( -2.236 2.470 -0.746) 3.415 9.134 ( -3.364 0.279 -1.303) 3.619 9.273 ( 2.148 4.573 6.771) 8.448 9.356 ( 3.480 -2.346 3.134) 5.238 9.525 ( -1.300 -0.083 1.944) 2.340 9.546 ( -1.717 -2.049 4.257) 5.027 9.640 ( -0.249 4.329 0.008) 4.336 9.747 ( 0.525 -5.357 -0.517) 5.407 10.638 ( -6.934 1.739 -1.305) 7.267 10.649 ( -6.948 0.895 -1.861) 7.248 10.848 ( -6.427 7.666 -6.414) 11.883 10.992 ( -8.070 -5.730 -11.391) 15.090 ======================= Grid point 122 (48/60) ======================= q-point: ( 0.43 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 3.468 11.736 3.711) 12.788 1.784 ( -4.915 14.510 4.062) 15.849 1.912 ( 7.835 -9.403 0.056) 12.239 2.031 ( -1.782 -9.121 -2.878) 9.729 2.359 ( 5.336 0.680 5.616) 7.776 2.434 ( 4.639 -4.410 2.044) 6.719 2.519 ( -5.781 -1.786 -0.880) 6.115 2.566 ( -5.108 -5.136 -0.169) 7.246 2.929 ( 9.367 4.804 -2.537) 10.829 3.029 ( 5.199 1.013 -3.720) 6.472 3.094 ( -0.791 -1.334 -5.985) 6.183 3.188 ( -2.869 -4.475 -7.357) 9.076 3.722 ( 2.734 1.998 -4.984) 6.025 3.765 ( 3.050 -2.029 -6.166) 7.173 3.994 ( -19.842 3.539 -10.437) 22.697 4.066 ( -20.496 -3.421 -12.265) 24.129 4.551 ( 1.563 10.262 -0.079) 10.381 4.619 ( -4.613 7.818 -0.631) 9.099 4.657 ( 2.783 4.094 -4.185) 6.482 4.707 ( -2.133 -1.594 -4.410) 5.152 5.039 ( 4.550 11.442 5.199) 13.366 5.058 ( 5.293 6.856 6.396) 10.767 5.138 ( 0.247 4.127 1.768) 4.497 5.241 ( -4.998 1.107 -2.188) 5.567 5.504 ( 3.416 4.970 2.504) 6.530 5.551 ( -0.827 3.908 1.532) 4.279 5.735 ( 3.739 -11.201 -1.384) 11.890 5.778 ( -0.410 -12.179 -1.863) 12.327 6.083 ( 4.394 20.190 2.100) 20.769 6.117 ( 1.754 16.958 0.231) 17.051 6.377 ( 0.980 -6.587 4.384) 7.973 6.414 ( -2.682 -8.180 2.802) 9.053 6.633 ( 3.019 10.709 3.905) 11.792 6.719 ( -4.847 11.283 1.508) 12.372 6.947 ( 4.189 -9.406 1.477) 10.402 7.023 ( -2.160 -8.113 0.392) 8.405 7.166 ( 0.745 -2.884 -0.716) 3.063 7.225 ( -2.657 -3.674 1.067) 4.658 7.278 ( 2.351 -18.067 -3.030) 18.470 7.419 ( -7.916 -15.791 -4.783) 18.300 8.084 ( 9.798 1.935 7.217) 12.322 8.157 ( 6.641 -4.995 2.993) 8.832 8.230 ( -4.140 -0.462 0.046) 4.166 8.264 ( -3.560 -3.215 -0.005) 4.796 8.809 ( 6.338 1.014 -3.624) 7.371 8.812 ( 8.453 1.510 0.067) 8.587 8.829 ( 2.549 4.343 -2.624) 5.679 8.926 ( -1.561 -3.850 -4.032) 5.789 9.120 ( 3.611 3.612 4.061) 6.525 9.170 ( 7.439 1.688 4.339) 8.776 9.281 ( -2.112 3.808 10.994) 11.825 9.417 ( -3.779 -5.338 5.347) 8.448 9.478 ( 0.604 0.529 1.893) 2.056 9.519 ( 2.060 -3.553 3.588) 5.454 9.572 ( -5.455 1.941 3.262) 6.645 9.646 ( -8.713 -4.885 6.695) 12.025 10.593 ( 2.294 3.057 -10.210) 10.902 10.615 ( 5.002 0.745 -12.942) 13.895 10.703 ( -7.169 5.800 -11.635) 14.846 10.794 ( -10.475 -2.859 -15.945) 19.291 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 0.000 -7.926) 7.926 1.390 ( 0.000 0.000 7.926) 7.926 1.820 ( 0.000 0.000 -14.864) 14.864 1.820 ( 0.000 0.000 14.864) 14.864 2.253 ( 0.000 0.000 -15.357) 15.357 2.253 ( 0.000 0.000 15.357) 15.357 2.381 ( 0.000 0.000 -13.090) 13.090 2.381 ( 0.000 0.000 13.091) 13.091 3.082 ( 0.000 0.000 -5.668) 5.668 3.082 ( 0.000 0.000 5.668) 5.668 3.400 ( 0.000 0.000 -1.096) 1.096 3.400 ( 0.000 0.000 1.096) 1.096 3.571 ( 0.000 0.000 -15.347) 15.347 3.571 ( 0.000 0.000 15.347) 15.347 4.480 ( 0.000 0.000 -0.994) 0.994 4.480 ( 0.000 0.000 0.994) 0.994 4.566 ( 0.000 0.000 -20.950) 20.950 4.566 ( 0.000 0.000 20.950) 20.950 4.798 ( 0.000 0.000 -4.357) 4.357 4.798 ( 0.000 0.000 4.357) 4.357 5.141 ( 0.000 0.000 -2.042) 2.042 5.141 ( 0.000 0.000 2.042) 2.042 5.263 ( 0.000 0.000 -1.104) 1.104 5.263 ( 0.000 0.000 1.104) 1.104 5.693 ( 0.000 0.000 -6.166) 6.166 5.693 ( 0.000 0.000 6.166) 6.166 5.709 ( 0.000 0.000 -2.622) 2.622 5.709 ( 0.000 0.000 2.622) 2.622 6.014 ( 0.000 0.000 -9.390) 9.390 6.014 ( 0.000 0.000 9.390) 9.390 6.153 ( 0.000 0.000 -0.412) 0.412 6.153 ( 0.000 0.000 0.412) 0.412 6.391 ( 0.000 0.000 -15.388) 15.388 6.391 ( 0.000 0.000 15.388) 15.388 6.987 ( 0.000 0.000 -7.278) 7.278 6.987 ( 0.000 0.000 7.278) 7.278 7.450 ( 0.000 0.000 -0.401) 0.401 7.450 ( 0.000 0.000 0.401) 0.401 7.475 ( 0.000 0.000 -4.804) 4.804 7.475 ( 0.000 0.000 4.804) 4.804 7.771 ( 0.000 0.000 -3.841) 3.841 7.771 ( 0.000 0.000 3.841) 3.841 8.248 ( 0.000 0.000 -1.030) 1.030 8.248 ( 0.000 0.000 1.030) 1.030 8.540 ( 0.000 0.000 -4.460) 4.460 8.540 ( 0.000 0.000 4.460) 4.460 8.898 ( 0.000 0.000 -9.319) 9.319 8.898 ( 0.000 0.000 9.319) 9.319 9.017 ( 0.000 0.000 -1.888) 1.888 9.017 ( 0.000 0.000 1.888) 1.888 9.451 ( 0.000 0.000 -1.276) 1.276 9.451 ( 0.000 0.000 1.276) 1.276 9.452 ( 0.000 0.000 -0.115) 0.115 9.452 ( 0.000 0.000 0.115) 0.115 9.589 ( 0.000 0.000 -0.619) 0.619 9.589 ( 0.000 0.000 0.619) 0.619 10.819 ( 0.000 0.000 -3.975) 3.975 10.819 ( 0.000 0.000 3.975) 3.975 11.160 ( 0.000 0.000 -9.429) 9.429 11.160 ( 0.000 0.000 9.429) 9.429 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.207 0.000 -5.629) 5.633 1.399 ( 0.207 0.000 5.629) 5.633 1.841 ( 3.410 0.000 -10.628) 11.161 1.841 ( 3.410 0.000 10.628) 11.161 2.384 ( 10.583 0.000 -11.620) 15.717 2.384 ( 10.583 0.000 11.620) 15.717 2.413 ( 3.355 0.000 -11.567) 12.043 2.413 ( 3.355 0.000 11.567) 12.043 3.037 ( -4.087 0.000 -6.471) 7.654 3.037 ( -4.087 0.000 6.471) 7.654 3.349 ( -4.985 0.000 -1.544) 5.219 3.349 ( -4.985 0.000 1.544) 5.219 3.542 ( -2.254 0.000 -12.120) 12.327 3.542 ( -2.254 0.000 12.120) 12.327 4.342 ( -10.183 0.000 -7.530) 12.664 4.342 ( -10.183 0.000 7.530) 12.664 4.570 ( -1.323 0.000 -20.810) 20.852 4.570 ( -1.323 0.000 20.810) 20.852 4.857 ( 0.281 0.000 -5.573) 5.580 4.857 ( 0.281 0.000 5.573) 5.580 5.057 ( -6.817 0.000 -3.017) 7.454 5.057 ( -6.817 0.000 3.017) 7.454 5.298 ( 2.629 0.000 -5.316) 5.931 5.298 ( 2.629 0.000 5.316) 5.931 5.359 ( -16.247 0.000 -11.883) 20.129 5.359 ( -16.247 0.000 11.883) 20.129 5.561 ( -11.061 0.000 -2.486) 11.337 5.561 ( -11.061 0.000 2.486) 11.337 6.052 ( -2.126 0.000 -0.942) 2.325 6.052 ( -2.126 0.000 0.942) 2.325 6.274 ( 12.377 0.000 -8.906) 15.248 6.274 ( 12.377 0.000 8.906) 15.248 6.597 ( 9.815 0.000 -10.089) 14.076 6.597 ( 9.815 0.000 10.089) 14.076 6.978 ( -0.890 0.000 -5.823) 5.890 6.978 ( -0.890 0.000 5.823) 5.890 7.442 ( -0.841 0.000 -1.415) 1.647 7.442 ( -0.841 0.000 1.415) 1.647 7.628 ( 14.276 0.000 -12.062) 18.690 7.628 ( 14.276 0.000 12.062) 18.690 7.811 ( 3.204 0.000 -4.661) 5.656 7.811 ( 3.204 0.000 4.661) 5.656 8.300 ( 5.971 0.000 -2.319) 6.406 8.300 ( 5.971 0.000 2.319) 6.406 8.543 ( 0.189 0.000 -4.243) 4.247 8.543 ( 0.189 0.000 4.243) 4.247 8.879 ( -1.657 0.000 -10.787) 10.913 8.879 ( -1.657 0.000 10.787) 10.913 9.015 ( -0.028 0.000 -2.111) 2.111 9.015 ( -0.028 0.000 2.111) 2.111 9.409 ( -2.820 0.000 -1.727) 3.307 9.409 ( -2.820 0.000 1.727) 3.307 9.476 ( 2.286 0.000 -2.861) 3.662 9.476 ( 2.286 0.000 2.861) 3.662 9.645 ( 4.284 0.000 -2.894) 5.170 9.645 ( 4.284 0.000 2.894) 5.170 10.743 ( -7.166 0.000 -3.426) 7.943 10.743 ( -7.166 0.000 3.426) 7.943 11.066 ( -9.083 0.000 -11.370) 14.552 11.066 ( -9.083 0.000 11.370) 14.552 ======================= Grid point 144 (51/60) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -4.306 0.000 -3.823) 5.759 1.362 ( -4.306 0.000 3.823) 5.759 1.976 ( 8.864 0.000 -7.320) 11.496 1.976 ( 8.864 0.000 7.320) 11.496 2.525 ( 7.347 0.000 -8.188) 11.001 2.525 ( 7.347 0.000 8.188) 11.001 2.596 ( 8.377 0.000 -12.356) 14.928 2.596 ( 8.377 0.000 12.356) 14.928 2.931 ( -5.892 0.000 -7.961) 9.904 2.931 ( -5.892 0.000 7.961) 9.904 3.208 ( -7.865 0.000 -3.250) 8.511 3.208 ( -7.865 0.000 3.250) 8.511 3.524 ( 2.127 0.000 -5.665) 6.051 3.524 ( 2.127 0.000 5.665) 6.051 4.127 ( -10.491 0.000 -10.996) 15.198 4.127 ( -10.491 0.000 10.996) 15.198 4.410 ( -14.989 0.000 -18.582) 23.874 4.410 ( -14.989 0.000 18.582) 23.874 4.688 ( -12.016 0.000 -5.985) 13.424 4.688 ( -12.016 0.000 5.985) 13.424 4.936 ( -4.129 0.000 -7.636) 8.681 4.936 ( -4.129 0.000 7.636) 8.681 5.258 ( 2.659 0.000 -4.320) 5.072 5.258 ( 2.659 0.000 4.320) 5.072 5.277 ( -3.092 0.000 -1.929) 3.644 5.277 ( -3.092 0.000 1.929) 3.644 5.522 ( 7.420 0.000 -4.289) 8.570 5.522 ( 7.420 0.000 4.289) 8.570 6.039 ( -0.751 0.000 -3.740) 3.814 6.039 ( -0.751 0.000 3.740) 3.814 6.434 ( 4.103 0.000 -4.863) 6.362 6.434 ( 4.103 0.000 4.863) 6.362 6.671 ( -2.381 0.000 -5.507) 6.000 6.671 ( -2.381 0.000 5.507) 6.000 6.953 ( -1.428 0.000 -4.108) 4.349 6.953 ( -1.428 0.000 4.108) 4.349 7.427 ( -0.206 0.000 -1.950) 1.961 7.427 ( -0.206 0.000 1.950) 1.961 7.867 ( 1.941 0.000 -3.167) 3.714 7.867 ( 1.941 0.000 3.167) 3.714 7.990 ( 18.830 0.000 -15.283) 24.252 7.990 ( 18.830 0.000 15.283) 24.252 8.494 ( 11.081 0.000 -6.186) 12.691 8.494 ( 11.081 0.000 6.186) 12.691 8.540 ( -0.776 0.000 -4.007) 4.082 8.540 ( -0.776 0.000 4.007) 4.082 8.843 ( -1.554 0.000 -9.696) 9.820 8.843 ( -1.554 0.000 9.696) 9.820 9.022 ( 0.771 0.000 -2.013) 2.156 9.022 ( 0.771 0.000 2.013) 2.156 9.378 ( 0.606 0.000 -5.558) 5.591 9.378 ( 0.606 0.000 5.558) 5.591 9.538 ( 3.577 0.000 -4.756) 5.951 9.538 ( 3.577 0.000 4.756) 5.951 9.744 ( 5.457 0.000 -8.232) 9.876 9.744 ( 5.457 0.000 8.232) 9.876 10.546 ( -11.205 0.000 -3.375) 11.702 10.546 ( -11.205 0.000 3.375) 11.702 10.799 ( -16.315 0.000 -15.226) 22.316 10.799 ( -16.315 0.000 15.226) 22.316 ======================= Grid point 146 (52/60) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -4.188 0.000 -2.075) 4.674 1.255 ( -4.188 0.000 2.075) 4.674 2.140 ( 5.280 0.000 -3.615) 6.399 2.140 ( 5.280 0.000 3.615) 6.399 2.673 ( 5.211 0.000 -3.427) 6.237 2.673 ( 5.211 0.000 3.427) 6.237 2.707 ( 3.577 0.000 -14.114) 14.560 2.707 ( 3.577 0.000 14.114) 14.560 2.810 ( -5.422 0.000 -10.345) 11.680 2.810 ( -5.422 0.000 10.345) 11.680 3.076 ( -3.878 0.000 -2.075) 4.398 3.076 ( -3.878 0.000 2.075) 4.399 3.675 ( 12.020 0.000 -5.818) 13.354 3.675 ( 12.020 0.000 5.818) 13.354 3.940 ( -6.099 0.000 -5.845) 8.448 3.940 ( -6.099 0.000 5.845) 8.448 4.045 ( -17.841 0.000 -12.649) 21.870 4.045 ( -17.841 0.000 12.649) 21.870 4.520 ( -3.808 0.000 -2.875) 4.771 4.520 ( -3.808 0.000 2.875) 4.771 4.879 ( -1.480 0.000 -4.543) 4.778 4.879 ( -1.480 0.000 4.543) 4.778 5.257 ( 0.229 0.000 -1.531) 1.548 5.257 ( 0.229 0.000 1.531) 1.548 5.317 ( 1.871 0.000 -1.119) 2.179 5.317 ( 1.871 0.000 1.119) 2.179 5.720 ( 9.479 0.000 -4.866) 10.655 5.720 ( 9.479 0.000 4.866) 10.655 5.983 ( -4.772 0.000 -4.617) 6.640 5.983 ( -4.772 0.000 4.617) 6.640 6.479 ( 0.822 0.000 -1.626) 1.822 6.479 ( 0.822 0.000 1.626) 1.822 6.580 ( -3.862 0.000 -1.807) 4.264 6.580 ( -3.862 0.000 1.807) 4.264 6.929 ( -0.699 0.000 -1.595) 1.741 6.929 ( -0.699 0.000 1.595) 1.741 7.432 ( 0.329 0.000 -0.781) 0.847 7.432 ( 0.329 0.000 0.781) 0.847 7.892 ( 0.546 0.000 -1.321) 1.429 7.892 ( 0.546 0.000 1.321) 1.429 8.320 ( 12.088 0.000 -10.192) 15.812 8.320 ( 12.088 0.000 10.192) 15.812 8.493 ( -4.315 0.000 -5.148) 6.717 8.493 ( -4.315 0.000 5.148) 6.717 8.656 ( 3.731 0.000 -4.410) 5.777 8.656 ( 3.731 0.000 4.410) 5.777 8.825 ( -0.232 0.000 -5.125) 5.131 8.825 ( -0.232 0.000 5.125) 5.131 9.044 ( 1.012 0.000 -0.843) 1.317 9.044 ( 1.012 0.000 0.843) 1.317 9.433 ( 3.114 0.000 -3.901) 4.992 9.433 ( 3.114 0.000 3.901) 4.992 9.608 ( 2.528 0.000 -3.302) 4.159 9.608 ( 2.528 0.000 3.302) 4.159 9.883 ( 7.494 0.000 -11.246) 13.514 9.883 ( 7.494 0.000 11.246) 13.514 10.341 ( -6.772 0.000 -2.531) 7.229 10.341 ( -6.772 0.000 2.531) 7.229 10.455 ( -14.121 0.000 -13.486) 19.526 10.455 ( -14.121 0.000 13.486) 19.526 ======================= Grid point 154 (53/60) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 0.000 -1.059 -0.295) 1.100 1.362 ( 0.000 -1.059 0.295) 1.100 1.871 ( 0.000 2.199 -9.316) 9.572 1.871 ( 0.000 2.199 9.316) 9.572 2.329 ( 0.000 6.742 -13.539) 15.124 2.329 ( 0.000 6.742 13.539) 15.124 2.519 ( 0.000 10.460 -10.344) 14.710 2.519 ( 0.000 10.460 10.344) 14.710 2.875 ( 0.000 -11.621 -3.492) 12.134 2.875 ( 0.000 -11.621 3.492) 12.134 3.253 ( 0.000 -8.201 -9.700) 12.703 3.253 ( 0.000 -8.201 9.700) 12.703 4.035 ( 0.000 29.422 -5.570) 29.944 4.035 ( 0.000 29.422 5.570) 29.944 4.449 ( 0.000 -0.863 -3.715) 3.814 4.449 ( 0.000 -0.863 3.715) 3.814 4.610 ( 0.000 3.092 -15.788) 16.088 4.610 ( 0.000 3.092 15.788) 16.088 4.783 ( 0.000 -1.220 -5.747) 5.875 4.783 ( 0.000 -1.220 5.747) 5.875 5.123 ( 0.000 -2.654 -0.686) 2.741 5.123 ( 0.000 -2.654 0.686) 2.741 5.293 ( 0.000 3.619 -1.190) 3.809 5.293 ( 0.000 3.619 1.190) 3.809 5.578 ( 0.000 -3.797 -2.915) 4.787 5.578 ( 0.000 -3.797 2.915) 4.787 5.727 ( 0.000 -6.367 -5.094) 8.154 5.727 ( 0.000 -6.367 5.094) 8.154 6.056 ( 0.000 10.448 -11.202) 15.318 6.056 ( 0.000 10.448 11.202) 15.318 6.305 ( 0.000 7.366 -1.649) 7.548 6.305 ( 0.000 7.366 1.649) 7.548 6.322 ( 0.000 -5.384 -11.184) 12.412 6.322 ( 0.000 -5.384 11.184) 12.412 7.004 ( 0.000 0.998 -7.128) 7.197 7.004 ( 0.000 0.998 7.128) 7.197 7.312 ( 0.000 -11.123 -0.570) 11.138 7.312 ( 0.000 -11.123 0.570) 11.138 7.462 ( 0.000 -2.528 -4.442) 5.111 7.462 ( 0.000 -2.528 4.442) 5.111 7.769 ( 0.000 -0.112 -3.302) 3.304 7.769 ( 0.000 -0.112 3.302) 3.304 8.159 ( 0.000 -7.709 -3.103) 8.310 8.159 ( 0.000 -7.709 3.103) 8.310 8.455 ( 0.000 -5.263 -2.468) 5.813 8.455 ( 0.000 -5.263 2.468) 5.813 8.923 ( 0.000 1.743 -8.085) 8.271 8.923 ( 0.000 1.743 8.085) 8.271 9.085 ( 0.000 5.316 -2.113) 5.721 9.085 ( 0.000 5.316 2.113) 5.721 9.400 ( 0.000 -3.224 -1.702) 3.646 9.400 ( 0.000 -3.224 1.702) 3.646 9.485 ( 0.000 1.340 -0.493) 1.428 9.485 ( 0.000 1.340 0.493) 1.428 9.602 ( 0.000 1.246 -0.819) 1.491 9.602 ( 0.000 1.246 0.819) 1.491 10.857 ( 0.000 2.994 -2.406) 3.842 10.857 ( 0.000 2.994 2.406) 3.842 11.130 ( 0.000 -2.352 -8.126) 8.460 11.130 ( 0.000 -2.352 8.126) 8.460 ======================= Grid point 156 (54/60) ======================= q-point: ( 0.14 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 3.629 0.599 -0.805) 3.765 1.404 ( 3.629 0.599 0.805) 3.765 1.869 ( 1.035 1.841 -8.394) 8.655 1.869 ( 1.035 1.841 8.394) 8.655 2.428 ( 7.402 4.341 -5.398) 10.138 2.428 ( 7.402 4.341 5.398) 10.138 2.547 ( 3.251 9.137 -4.257) 10.591 2.547 ( 3.251 9.137 4.257) 10.591 2.833 ( -3.905 -11.136 -4.263) 12.547 2.833 ( -3.905 -11.136 4.263) 12.547 3.214 ( -3.185 -8.333 -8.730) 12.482 3.214 ( -3.185 -8.333 8.730) 12.482 3.984 ( -5.496 28.719 -4.799) 29.631 3.984 ( -5.496 28.719 4.799) 29.631 4.373 ( -7.216 2.463 -5.974) 9.687 4.373 ( -7.216 2.463 5.974) 9.687 4.558 ( -4.062 0.163 -19.175) 19.601 4.558 ( -4.062 0.163 19.175) 19.601 4.810 ( 0.896 -4.063 -5.260) 6.707 4.810 ( 0.896 -4.063 5.260) 6.707 5.056 ( -6.814 -0.729 -0.612) 6.881 5.056 ( -6.814 -0.729 0.612) 6.881 5.287 ( -3.057 3.178 -7.271) 8.504 5.287 ( -3.057 3.178 7.271) 8.504 5.459 ( -6.190 3.808 -6.579) 9.803 5.459 ( -6.190 3.808 6.579) 9.803 5.581 ( -9.232 1.853 -1.463) 9.529 5.581 ( -9.232 1.853 1.463) 9.529 5.960 ( -1.345 -4.379 -2.366) 5.156 5.960 ( -1.345 -4.379 2.366) 5.156 6.372 ( 8.365 4.705 -4.052) 10.417 6.372 ( 8.365 4.705 4.052) 10.417 6.578 ( 9.364 -0.652 -5.417) 10.838 6.578 ( 9.364 -0.652 5.417) 10.838 7.002 ( -0.293 1.889 -6.625) 6.895 7.002 ( -0.293 1.889 6.625) 6.895 7.313 ( 0.372 -11.049 -0.916) 11.093 7.313 ( 0.372 -11.049 0.916) 11.093 7.605 ( 11.440 -3.384 -8.744) 14.792 7.605 ( 11.440 -3.384 8.744) 14.792 7.806 ( 4.244 0.004 -2.604) 4.979 7.806 ( 4.244 0.004 2.604) 4.979 8.202 ( 4.638 -8.409 -1.992) 9.808 8.202 ( 4.638 -8.409 1.992) 9.808 8.468 ( 1.793 -4.279 -1.808) 4.979 8.468 ( 1.793 -4.279 1.808) 4.979 8.892 ( -2.472 1.198 -8.927) 9.340 8.892 ( -2.472 1.198 8.927) 9.340 9.085 ( -0.385 4.759 -2.624) 5.448 9.085 ( -0.385 4.759 2.624) 5.448 9.362 ( -1.817 -2.738 -2.834) 4.339 9.362 ( -1.817 -2.738 2.834) 4.339 9.519 ( 1.908 2.370 -0.387) 3.067 9.519 ( 1.908 2.370 0.387) 3.067 9.642 ( 3.470 -0.207 -3.191) 4.719 9.642 ( 3.470 -0.207 3.191) 4.719 10.785 ( -6.821 3.217 -2.079) 7.823 10.785 ( -6.821 3.217 2.079) 7.823 11.041 ( -8.573 -1.921 -9.934) 13.262 11.041 ( -8.573 -1.921 9.934) 13.262 ======================= Grid point 158 (55/60) ======================= q-point: ( 0.29 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.387 7.464 -2.132) 7.885 1.468 ( 1.387 7.464 2.132) 7.885 1.943 ( 6.034 -1.858 -7.677) 9.940 1.943 ( 6.034 -1.858 7.677) 9.940 2.548 ( 4.029 1.420 -8.777) 9.761 2.548 ( 4.029 1.420 8.777) 9.761 2.656 ( 4.839 2.783 -10.093) 11.534 2.656 ( 4.839 2.783 10.093) 11.534 2.744 ( -2.567 -8.515 -5.614) 10.517 2.744 ( -2.567 -8.515 5.614) 10.517 3.159 ( -1.487 -6.154 -4.600) 7.826 3.159 ( -1.487 -6.154 4.600) 7.826 3.806 ( -10.264 17.746 -5.767) 21.296 3.806 ( -10.264 17.746 5.767) 21.296 4.215 ( -8.621 7.456 -8.653) 14.310 4.215 ( -8.621 7.456 8.653) 14.310 4.396 ( -10.924 1.841 -12.520) 16.718 4.396 ( -10.924 1.841 12.520) 16.718 4.724 ( -12.857 2.285 -5.672) 14.237 4.724 ( -12.857 2.285 5.672) 14.237 4.925 ( 0.954 -0.267 -2.506) 2.695 4.925 ( 0.954 -0.267 2.506) 2.695 5.154 ( -4.807 0.081 -2.340) 5.347 5.154 ( -4.807 0.081 2.340) 5.347 5.472 ( 5.204 0.822 -5.448) 7.579 5.472 ( 5.204 0.822 5.448) 7.579 5.571 ( 5.324 11.774 -1.800) 13.046 5.571 ( 5.324 11.774 1.800) 13.046 5.968 ( 0.298 -5.581 -3.137) 6.409 5.968 ( 0.298 -5.581 3.137) 6.409 6.488 ( 2.922 3.279 -3.379) 5.542 6.488 ( 2.922 3.279 3.379) 5.542 6.649 ( -1.898 -1.256 -3.454) 4.137 6.649 ( -1.898 -1.256 3.454) 4.137 6.983 ( -1.586 2.696 -5.173) 6.045 6.983 ( -1.586 2.696 5.173) 6.045 7.330 ( 1.461 -8.850 -1.743) 9.138 7.330 ( 1.461 -8.850 1.743) 9.138 7.747 ( 1.750 -11.128 -1.006) 11.310 7.747 ( 1.750 -11.128 1.006) 11.310 8.017 ( 14.375 1.570 -12.003) 18.793 8.017 ( 14.375 1.570 12.003) 18.793 8.310 ( 3.675 -10.648 -1.956) 11.433 8.310 ( 3.675 -10.648 1.956) 11.433 8.575 ( 9.089 0.093 -1.820) 9.270 8.575 ( 9.089 0.093 1.820) 9.270 8.846 ( -1.299 0.812 -9.481) 9.604 8.846 ( -1.299 0.812 9.481) 9.604 9.067 ( -0.862 2.877 -1.975) 3.594 9.067 ( -0.862 2.877 1.975) 3.594 9.367 ( 2.488 -0.486 -4.475) 5.143 9.367 ( 2.488 -0.486 4.475) 5.143 9.548 ( 0.968 0.936 -2.457) 2.801 9.548 ( 0.968 0.936 2.457) 2.801 9.725 ( 4.406 -1.826 -7.735) 9.087 9.725 ( 4.406 -1.826 7.735) 9.087 10.600 ( -10.327 3.979 -2.971) 11.458 10.600 ( -10.327 3.979 2.971) 11.458 10.792 ( -14.994 -0.367 -13.279) 20.032 10.792 ( -14.994 -0.367 13.279) 20.032 ======================= Grid point 160 (56/60) ======================= q-point: ( 0.43 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.356 15.491 -1.515) 15.624 1.456 ( -1.356 15.491 1.515) 15.624 2.070 ( 4.464 -5.442 -3.744) 7.973 2.070 ( 4.464 -5.442 3.744) 7.973 2.590 ( 0.296 -7.974 -2.370) 8.324 2.590 ( 0.296 -7.974 2.370) 8.324 2.640 ( -1.758 -3.608 -5.580) 6.873 2.640 ( -1.758 -3.608 5.580) 6.873 2.823 ( 4.789 3.260 -1.648) 6.023 2.823 ( 4.789 3.260 1.648) 6.023 3.152 ( 0.035 0.389 -1.415) 1.468 3.152 ( 0.035 0.389 1.415) 1.468 3.690 ( 2.203 1.285 -5.242) 5.829 3.690 ( 2.203 1.285 5.242) 5.829 3.921 ( -17.474 -1.622 -6.772) 18.810 3.921 ( -17.474 -1.622 6.772) 18.810 4.249 ( -2.602 18.947 -2.967) 19.353 4.249 ( -2.602 18.947 2.967) 19.353 4.538 ( -4.020 2.448 -2.610) 5.382 4.538 ( -4.020 2.448 2.610) 5.382 4.968 ( 1.386 6.857 -2.395) 7.394 4.968 ( 1.386 6.857 2.395) 7.394 5.109 ( -0.443 -3.928 -1.416) 4.199 5.109 ( -0.443 -3.928 1.416) 4.199 5.561 ( 2.410 8.026 -2.478) 8.738 5.561 ( 2.410 8.026 2.478) 8.738 5.728 ( 8.064 5.844 -2.262) 10.212 5.728 ( 8.064 5.844 2.262) 10.212 5.937 ( -3.428 -4.236 -3.732) 6.605 5.937 ( -3.428 -4.236 3.732) 6.605 6.519 ( 0.798 1.376 -0.690) 1.734 6.519 ( 0.798 1.376 0.690) 1.734 6.563 ( -4.183 0.697 -1.096) 4.380 6.563 ( -4.183 0.697 1.096) 4.380 6.953 ( -0.966 2.209 -1.919) 3.081 6.953 ( -0.966 2.209 1.919) 3.081 7.364 ( 1.260 -6.021 -0.701) 6.191 7.364 ( 1.260 -6.021 0.701) 6.191 7.753 ( -0.239 -15.083 -0.367) 15.089 7.753 ( -0.239 -15.083 0.367) 15.089 8.243 ( 5.601 -5.598 -4.738) 9.228 8.243 ( 5.601 -5.598 4.738) 9.228 8.352 ( 1.451 -7.535 -1.798) 7.881 8.352 ( 1.451 -7.535 1.798) 7.881 8.706 ( 1.548 2.621 -2.125) 3.713 8.706 ( 1.548 2.621 2.125) 3.713 8.874 ( 2.886 2.235 -4.976) 6.171 8.874 ( 2.886 2.235 4.976) 6.171 9.078 ( 1.961 4.000 -1.020) 4.570 9.078 ( 1.961 4.000 1.020) 4.570 9.423 ( 1.250 -0.603 -4.124) 4.351 9.423 ( 1.250 -0.603 4.124) 4.351 9.576 ( 2.022 -2.235 -3.216) 4.408 9.576 ( 2.022 -2.235 3.216) 4.408 9.819 ( 4.151 -5.419 -8.803) 11.140 9.819 ( 4.151 -5.419 8.803) 11.140 10.419 ( -5.371 5.401 -2.103) 7.902 10.419 ( -5.371 5.401 2.103) 7.902 10.489 ( -11.687 2.954 -10.325) 15.872 10.489 ( -11.687 2.954 10.325) 15.872 ======================= Grid point 168 (57/60) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 3.248 -1.683) 3.658 1.395 ( 0.000 3.248 1.683) 3.658 1.831 ( 0.000 -4.356 -3.357) 5.499 1.831 ( 0.000 -4.356 3.357) 5.499 2.506 ( 0.000 8.536 -7.416) 11.307 2.506 ( 0.000 8.536 7.416) 11.307 2.690 ( 0.000 -4.179 -5.701) 7.069 2.690 ( 0.000 -4.179 5.701) 7.069 2.732 ( 0.000 5.054 -0.934) 5.140 2.732 ( 0.000 5.054 0.934) 5.140 3.073 ( 0.000 -6.951 -6.471) 9.497 3.073 ( 0.000 -6.951 6.471) 9.497 4.424 ( 0.000 1.662 -0.494) 1.734 4.424 ( 0.000 1.662 0.494) 1.734 4.579 ( 0.000 11.887 -3.159) 12.299 4.579 ( 0.000 11.887 3.159) 12.299 4.659 ( 0.000 0.859 -13.540) 13.567 4.659 ( 0.000 0.859 13.540) 13.567 4.818 ( 0.000 3.249 -4.363) 5.439 4.818 ( 0.000 3.249 4.363) 5.439 5.048 ( 0.000 -0.918 -1.060) 1.402 5.048 ( 0.000 -0.918 1.060) 1.402 5.391 ( 0.000 4.060 -1.539) 4.341 5.391 ( 0.000 4.060 1.539) 4.341 5.516 ( 0.000 -4.461 -0.277) 4.470 5.516 ( 0.000 -4.461 0.277) 4.470 5.686 ( 0.000 8.729 -2.868) 9.188 5.686 ( 0.000 8.729 2.868) 9.188 6.057 ( 0.000 -15.493 -8.190) 17.524 6.057 ( 0.000 -15.493 8.190) 17.524 6.300 ( 0.000 5.962 -1.873) 6.249 6.300 ( 0.000 5.962 1.873) 6.249 6.522 ( 0.000 13.409 -7.486) 15.357 6.522 ( 0.000 13.409 7.486) 15.357 6.907 ( 0.000 -14.841 -8.238) 16.974 6.907 ( 0.000 -14.841 8.238) 16.974 7.097 ( 0.000 -2.797 -1.291) 3.081 7.097 ( 0.000 -2.797 1.291) 3.081 7.396 ( 0.000 -2.379 -1.554) 2.841 7.396 ( 0.000 -2.379 1.554) 2.841 7.768 ( 0.000 0.030 -1.470) 1.470 7.768 ( 0.000 0.030 1.470) 1.470 8.007 ( 0.000 -4.360 -2.770) 5.165 8.007 ( 0.000 -4.360 2.770) 5.165 8.380 ( 0.000 -1.645 -0.520) 1.725 8.380 ( 0.000 -1.645 0.520) 1.725 8.952 ( 0.000 0.778 -3.363) 3.452 8.952 ( 0.000 0.778 3.363) 3.452 9.204 ( 0.000 5.242 -1.527) 5.460 9.204 ( 0.000 5.242 1.527) 5.460 9.318 ( 0.000 -4.263 -0.490) 4.291 9.318 ( 0.000 -4.263 0.490) 4.291 9.504 ( 0.000 0.416 -0.101) 0.428 9.504 ( 0.000 0.416 0.101) 0.428 9.630 ( 0.000 0.908 -0.597) 1.087 9.630 ( 0.000 0.908 0.597) 1.087 10.913 ( 0.000 1.611 -0.120) 1.615 10.913 ( 0.000 1.611 0.120) 1.615 11.085 ( 0.000 -1.320 -3.745) 3.971 11.085 ( 0.000 -1.320 3.745) 3.971 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.14 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 5.296 3.088 -1.761) 6.379 1.450 ( 5.296 3.088 1.761) 6.379 1.850 ( 1.832 -3.169 -3.443) 5.025 1.850 ( 1.832 -3.169 3.443) 5.025 2.542 ( 3.046 5.776 -4.926) 8.180 2.542 ( 3.046 5.776 4.926) 8.180 2.643 ( -3.975 -2.790 -6.927) 8.460 2.643 ( -3.975 -2.790 6.927) 8.460 2.754 ( 1.606 4.080 -6.129) 7.536 2.754 ( 1.606 4.080 6.129) 7.536 3.030 ( -3.188 -7.068 -7.358) 10.690 3.030 ( -3.188 -7.068 7.358) 10.690 4.422 ( -2.484 2.310 -1.878) 3.877 4.422 ( -2.484 2.310 1.878) 3.877 4.448 ( -15.035 6.739 -2.399) 16.650 4.448 ( -15.035 6.739 2.399) 16.650 4.634 ( -3.601 8.107 -7.023) 11.314 4.634 ( -3.601 8.107 7.023) 11.314 4.748 ( 0.511 -1.345 -6.272) 6.435 4.748 ( 0.511 -1.345 6.272) 6.435 5.028 ( -0.975 -0.845 -0.755) 1.495 5.028 ( -0.975 -0.845 0.755) 1.495 5.393 ( -0.100 3.522 -2.534) 4.339 5.393 ( -0.100 3.522 2.534) 4.339 5.512 ( -11.420 2.527 -3.299) 12.152 5.512 ( -11.420 2.527 3.299) 12.152 5.619 ( -0.336 2.590 -4.083) 4.847 5.619 ( -0.336 2.590 4.083) 4.847 5.938 ( 0.456 1.262 -2.843) 3.144 5.938 ( 0.456 1.262 2.843) 3.144 6.346 ( 4.276 -5.726 -5.348) 8.926 6.346 ( 4.276 -5.726 5.348) 8.926 6.649 ( 5.671 6.214 -7.945) 11.572 6.649 ( 5.671 6.214 7.945) 11.572 6.966 ( 3.462 -9.882 -7.505) 12.883 6.966 ( 3.462 -9.882 7.505) 12.883 7.100 ( 0.444 -1.729 -1.717) 2.477 7.100 ( 0.444 -1.729 1.717) 2.477 7.494 ( 5.134 -4.723 -3.776) 7.932 7.494 ( 5.134 -4.723 3.776) 7.932 7.814 ( 6.929 0.433 -0.464) 6.958 7.814 ( 6.929 0.433 0.464) 6.958 8.047 ( 4.043 -4.111 -1.940) 6.084 8.047 ( 4.043 -4.111 1.940) 6.084 8.411 ( 3.654 -1.212 -0.353) 3.866 8.411 ( 3.654 -1.212 0.353) 3.866 8.913 ( -3.124 0.572 -3.816) 4.965 8.913 ( -3.124 0.572 3.816) 4.965 9.172 ( -3.082 2.729 -1.239) 4.299 9.172 ( -3.082 2.729 1.239) 4.299 9.313 ( 0.907 -1.581 -1.757) 2.532 9.313 ( 0.907 -1.581 1.757) 2.532 9.556 ( 3.483 0.979 -0.653) 3.677 9.556 ( 3.483 0.979 0.653) 3.677 9.638 ( 0.672 -0.195 -2.072) 2.187 9.638 ( 0.672 -0.195 2.072) 2.187 10.843 ( -6.583 1.608 -0.879) 6.834 10.843 ( -6.583 1.608 0.879) 6.834 11.006 ( -7.542 -0.946 -4.621) 8.895 11.006 ( -7.542 -0.946 4.621) 8.895 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.29 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 8.666 4.160 -2.454) 9.921 1.600 ( 8.666 4.160 2.454) 9.921 1.904 ( 3.268 -2.103 -3.942) 5.535 1.904 ( 3.268 -2.103 3.942) 5.535 2.542 ( -5.038 -2.188 -4.512) 7.108 2.542 ( -5.038 -2.188 4.512) 7.108 2.598 ( 0.346 0.046 -2.033) 2.062 2.598 ( 0.346 0.046 2.033) 2.062 2.801 ( 4.051 5.680 -11.346) 13.320 2.801 ( 4.051 5.680 11.346) 13.320 2.993 ( 0.634 -7.851 -6.748) 10.371 2.993 ( 0.634 -7.851 6.748) 10.371 4.013 ( -21.134 2.825 -2.766) 21.501 4.013 ( -21.134 2.825 2.766) 21.501 4.312 ( -14.187 1.702 -0.992) 14.323 4.312 ( -14.187 1.702 0.992) 14.323 4.568 ( -1.230 8.173 -1.574) 8.414 4.568 ( -1.230 8.173 1.574) 8.414 4.725 ( -5.558 -2.809 -2.766) 6.814 4.725 ( -5.558 -2.809 2.766) 6.814 5.031 ( 3.059 8.776 -3.605) 9.969 5.031 ( 3.059 8.776 3.605) 9.969 5.217 ( -5.323 2.783 -3.535) 6.970 5.217 ( -5.323 2.783 3.535) 6.970 5.475 ( 4.141 4.875 -2.369) 6.821 5.475 ( 4.141 4.875 2.369) 6.821 5.693 ( 3.380 -8.568 -3.138) 9.730 5.693 ( 3.380 -8.568 3.138) 9.730 6.018 ( 5.124 16.335 -1.153) 17.158 6.018 ( 5.124 16.335 1.153) 17.158 6.419 ( 2.223 -11.322 -3.271) 11.993 6.419 ( 2.223 -11.322 3.271) 11.993 6.709 ( 0.627 6.497 -5.881) 8.786 6.709 ( 0.627 6.497 5.881) 8.786 7.004 ( 0.414 -7.269 -5.773) 9.292 7.004 ( 0.414 -7.269 5.773) 9.292 7.121 ( 1.766 -2.526 -0.949) 3.225 7.121 ( 1.766 -2.526 0.949) 3.225 7.467 ( -6.070 -10.520 -4.267) 12.873 7.467 ( -6.070 -10.520 4.267) 12.873 8.042 ( 10.837 0.689 -5.813) 12.317 8.042 ( 10.837 0.689 5.813) 12.317 8.155 ( 5.381 -3.434 -2.309) 6.788 8.155 ( 5.381 -3.434 2.309) 6.788 8.572 ( 12.133 -0.018 -0.864) 12.164 8.572 ( 12.133 -0.018 0.864) 12.164 8.856 ( -1.826 -0.048 -4.369) 4.735 8.856 ( -1.826 -0.048 4.369) 4.735 9.118 ( -0.902 1.544 -0.500) 1.857 9.118 ( -0.902 1.544 0.500) 1.857 9.365 ( 3.976 0.098 -2.105) 4.499 9.365 ( 3.976 0.098 2.105) 4.499 9.586 ( -1.314 2.771 -3.753) 4.847 9.586 ( -1.314 2.771 3.753) 4.847 9.665 ( 1.943 -3.560 -6.134) 7.354 9.665 ( 1.943 -3.560 6.134) 7.354 10.666 ( -9.750 1.615 -1.577) 10.008 10.666 ( -9.750 1.615 1.577) 10.008 10.793 ( -12.424 0.343 -5.673) 13.662 10.793 ( -12.424 0.343 5.673) 13.662 ======================= Grid point 174 (60/60) ======================= q-point: ( 0.43 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 5.638 10.326 -3.828) 12.372 1.762 ( 5.638 10.326 3.828) 12.372 1.961 ( 1.503 -4.106 -3.579) 5.651 1.961 ( 1.503 -4.106 3.579) 5.651 2.462 ( -1.658 -2.008 -2.268) 3.453 2.462 ( -1.658 -2.008 2.268) 3.453 2.545 ( -3.793 -5.138 -2.832) 6.985 2.545 ( -3.793 -5.138 2.832) 6.985 2.921 ( 5.383 5.931 -3.779) 8.856 2.921 ( 5.383 5.931 3.779) 8.856 3.063 ( 4.422 -6.739 -3.200) 8.673 3.063 ( 4.422 -6.739 3.200) 8.673 3.705 ( -5.131 0.146 -1.743) 5.420 3.705 ( -5.131 0.146 1.743) 5.420 3.895 ( -20.410 -0.608 -2.676) 20.593 3.895 ( -20.410 -0.608 2.676) 20.593 4.583 ( 1.983 6.566 -2.852) 7.428 4.583 ( 1.983 6.566 2.852) 7.428 4.640 ( -2.697 3.993 -2.262) 5.323 4.640 ( -2.697 3.993 2.262) 5.323 5.121 ( 3.961 8.986 -2.406) 10.111 5.121 ( 3.961 8.986 2.406) 10.111 5.175 ( -1.219 6.668 -4.070) 7.907 5.175 ( -1.219 6.668 4.070) 7.907 5.558 ( 2.817 0.209 -1.653) 3.273 5.558 ( 2.817 0.209 1.653) 3.273 5.736 ( 0.904 -11.408 -1.599) 11.555 5.736 ( 0.904 -11.408 1.599) 11.555 6.111 ( 3.093 19.964 -0.841) 20.219 6.111 ( 3.093 19.964 0.841) 20.219 6.432 ( -0.473 -8.504 -1.007) 8.577 6.432 ( -0.473 -8.504 1.007) 8.577 6.703 ( -0.459 10.991 -2.728) 11.333 6.703 ( -0.459 10.990 2.728) 11.333 6.994 ( -0.816 -2.709 -2.805) 3.984 6.994 ( -0.816 -2.709 2.805) 3.984 7.186 ( 4.652 -9.486 -2.831) 10.938 7.186 ( 4.652 -9.486 2.831) 10.938 7.319 ( -7.230 -16.223 -4.787) 18.395 7.319 ( -7.230 -16.223 4.787) 18.395 8.180 ( 2.914 -0.206 -2.221) 3.670 8.180 ( 2.914 -0.206 2.221) 3.670 8.236 ( 2.115 -3.579 -2.841) 5.035 8.236 ( 2.115 -3.579 2.841) 5.035 8.771 ( 3.675 3.378 -0.460) 5.013 8.771 ( 3.675 3.378 0.460) 5.013 8.860 ( 1.827 -2.717 -2.507) 4.124 8.860 ( 1.827 -2.717 2.507) 4.124 9.194 ( 8.489 4.532 -1.905) 9.809 9.194 ( 8.489 4.532 1.905) 9.809 9.418 ( -2.969 0.166 -2.718) 4.028 9.418 ( -2.969 0.166 2.718) 4.028 9.551 ( 1.365 0.629 -3.436) 3.750 9.551 ( 1.365 0.629 3.436) 3.750 9.682 ( -0.796 -6.204 -4.957) 7.981 9.682 ( -0.796 -6.204 4.957) 7.981 10.504 ( -4.091 2.093 -0.251) 4.603 10.504 ( -4.091 2.093 0.251) 4.603 10.555 ( -8.785 2.196 -2.790) 9.476 10.555 ( -8.785 2.196 2.790) 9.476 =================== 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 3/16800 10.0 650.598 376.329 391.420 0.000 0.000 0.000 3/16800 20.0 135.211 81.850 97.471 0.000 0.000 -0.000 3/16800 30.0 60.729 37.665 44.805 0.000 0.000 -0.000 3/16800 40.0 34.722 22.662 26.377 0.000 0.000 -0.000 3/16800 50.0 22.985 15.734 17.901 0.000 0.000 -0.000 3/16800 60.0 16.759 11.936 13.304 0.000 0.000 -0.000 3/16800 70.0 13.051 9.602 10.509 0.000 0.000 -0.000 3/16800 80.0 10.646 8.046 8.664 0.000 0.000 -0.000 3/16800 90.0 8.983 6.941 7.371 0.000 0.000 -0.000 3/16800 100.0 7.775 6.117 6.419 0.000 0.000 -0.000 3/16800 110.0 6.860 5.480 5.693 0.000 0.000 -0.000 3/16800 120.0 6.146 4.971 5.121 0.000 0.000 -0.000 3/16800 130.0 5.572 4.555 4.659 0.000 0.000 -0.000 3/16800 140.0 5.102 4.207 4.278 0.000 0.000 -0.000 3/16800 150.0 4.708 3.912 3.957 0.000 0.000 -0.000 3/16800 160.0 4.374 3.657 3.684 0.000 0.000 -0.000 3/16800 170.0 4.087 3.435 3.448 0.000 0.000 -0.000 3/16800 180.0 3.836 3.240 3.242 0.000 0.000 -0.000 3/16800 190.0 3.616 3.066 3.060 0.000 0.000 -0.000 3/16800 200.0 3.421 2.911 2.899 0.000 0.000 -0.000 3/16800 210.0 3.247 2.771 2.754 0.000 0.000 -0.000 3/16800 220.0 3.090 2.644 2.623 0.000 0.000 -0.000 3/16800 230.0 2.948 2.529 2.505 0.000 0.000 -0.000 3/16800 240.0 2.819 2.423 2.397 0.000 0.000 -0.000 3/16800 250.0 2.701 2.326 2.299 0.000 0.000 -0.000 3/16800 260.0 2.593 2.237 2.208 0.000 0.000 -0.000 3/16800 270.0 2.494 2.154 2.124 0.000 0.000 -0.000 3/16800 280.0 2.402 2.077 2.047 0.000 0.000 -0.000 3/16800 290.0 2.316 2.006 1.975 0.000 0.000 -0.000 3/16800 300.0 2.237 1.939 1.908 0.000 0.000 -0.000 3/16800 310.0 2.163 1.877 1.846 0.000 0.000 -0.000 3/16800 320.0 2.094 1.818 1.787 0.000 0.000 -0.000 3/16800 330.0 2.029 1.764 1.733 0.000 0.000 -0.000 3/16800 340.0 1.968 1.712 1.681 0.000 0.000 -0.000 3/16800 350.0 1.911 1.663 1.633 0.000 0.000 -0.000 3/16800 360.0 1.857 1.617 1.587 0.000 0.000 -0.000 3/16800 370.0 1.806 1.574 1.544 0.000 0.000 -0.000 3/16800 380.0 1.757 1.533 1.503 0.000 0.000 -0.000 3/16800 390.0 1.712 1.494 1.464 0.000 0.000 -0.000 3/16800 400.0 1.668 1.456 1.427 0.000 0.000 -0.000 3/16800 410.0 1.627 1.421 1.392 0.000 0.000 -0.000 3/16800 420.0 1.588 1.387 1.359 0.000 0.000 -0.000 3/16800 430.0 1.551 1.355 1.327 0.000 0.000 -0.000 3/16800 440.0 1.515 1.325 1.297 0.000 0.000 -0.000 3/16800 450.0 1.481 1.295 1.268 0.000 0.000 -0.000 3/16800 460.0 1.448 1.267 1.240 0.000 0.000 -0.000 3/16800 470.0 1.417 1.241 1.214 0.000 0.000 -0.000 3/16800 480.0 1.388 1.215 1.188 0.000 0.000 -0.000 3/16800 490.0 1.359 1.190 1.164 0.000 0.000 -0.000 3/16800 500.0 1.332 1.166 1.141 0.000 0.000 -0.000 3/16800 510.0 1.305 1.144 1.118 0.000 0.000 -0.000 3/16800 520.0 1.280 1.122 1.097 0.000 0.000 -0.000 3/16800 530.0 1.256 1.101 1.076 0.000 0.000 -0.000 3/16800 540.0 1.232 1.080 1.056 0.000 0.000 -0.000 3/16800 550.0 1.210 1.061 1.037 0.000 0.000 -0.000 3/16800 560.0 1.188 1.042 1.018 0.000 0.000 -0.000 3/16800 570.0 1.167 1.024 1.000 0.000 0.000 -0.000 3/16800 580.0 1.147 1.006 0.983 0.000 0.000 -0.000 3/16800 590.0 1.127 0.989 0.966 0.000 0.000 -0.000 3/16800 600.0 1.109 0.973 0.950 0.000 0.000 -0.000 3/16800 610.0 1.090 0.957 0.935 0.000 0.000 -0.000 3/16800 620.0 1.073 0.942 0.920 0.000 0.000 -0.000 3/16800 630.0 1.056 0.927 0.905 0.000 0.000 -0.000 3/16800 640.0 1.039 0.912 0.891 0.000 0.000 -0.000 3/16800 650.0 1.023 0.898 0.877 0.000 0.000 -0.000 3/16800 660.0 1.007 0.885 0.864 0.000 0.000 -0.000 3/16800 670.0 0.992 0.872 0.851 0.000 0.000 -0.000 3/16800 680.0 0.978 0.859 0.838 0.000 0.000 -0.000 3/16800 690.0 0.963 0.846 0.826 0.000 0.000 -0.000 3/16800 700.0 0.950 0.834 0.814 0.000 0.000 -0.000 3/16800 710.0 0.936 0.823 0.803 0.000 0.000 -0.000 3/16800 720.0 0.923 0.811 0.792 0.000 0.000 -0.000 3/16800 730.0 0.911 0.800 0.781 0.000 0.000 -0.000 3/16800 740.0 0.898 0.789 0.770 0.000 0.000 -0.000 3/16800 750.0 0.886 0.779 0.760 0.000 0.000 -0.000 3/16800 760.0 0.875 0.769 0.750 0.000 0.000 -0.000 3/16800 770.0 0.863 0.759 0.740 0.000 0.000 -0.000 3/16800 780.0 0.852 0.749 0.731 0.000 0.000 -0.000 3/16800 790.0 0.841 0.740 0.722 0.000 0.000 -0.000 3/16800 800.0 0.831 0.730 0.713 0.000 0.000 -0.000 3/16800 810.0 0.820 0.721 0.704 0.000 0.000 -0.000 3/16800 820.0 0.810 0.713 0.695 0.000 0.000 -0.000 3/16800 830.0 0.801 0.704 0.687 0.000 0.000 -0.000 3/16800 840.0 0.791 0.696 0.679 0.000 0.000 -0.000 3/16800 850.0 0.782 0.688 0.671 0.000 0.000 -0.000 3/16800 860.0 0.773 0.680 0.663 0.000 0.000 -0.000 3/16800 870.0 0.764 0.672 0.655 0.000 0.000 -0.000 3/16800 880.0 0.755 0.664 0.648 0.000 0.000 -0.000 3/16800 890.0 0.747 0.657 0.641 0.000 0.000 -0.000 3/16800 900.0 0.738 0.649 0.633 0.000 0.000 -0.000 3/16800 910.0 0.730 0.642 0.626 0.000 0.000 -0.000 3/16800 920.0 0.722 0.635 0.620 0.000 0.000 -0.000 3/16800 930.0 0.714 0.629 0.613 0.000 0.000 -0.000 3/16800 940.0 0.707 0.622 0.607 0.000 0.000 -0.000 3/16800 950.0 0.699 0.615 0.600 0.000 0.000 -0.000 3/16800 960.0 0.692 0.609 0.594 0.000 0.000 -0.000 3/16800 970.0 0.685 0.603 0.588 0.000 0.000 -0.000 3/16800 980.0 0.678 0.597 0.582 0.000 0.000 -0.000 3/16800 990.0 0.671 0.591 0.576 0.000 0.000 -0.000 3/16800 1000.0 0.664 0.585 0.570 0.000 0.000 -0.000 3/16800 Thermal conductivity related properties were written into "kappa-m758.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|