----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:37:48]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.790055154999999 4.790055154999999 4.796867525000000 b 4.790055154999999 -4.790055154999999 4.796867525000000 c 4.790055154999999 4.790055154999999 -4.796867525000000 Atomic positions (fractional): *1 La 0.87500000000000 0.25572411485977 0.88072411485977 138.905 2 La 0.37500000000000 0.99427588514023 0.11927588514023 138.905 3 La 0.74427588514023 0.62500000000000 0.61927588514023 138.905 4 La 0.00572411485977 0.12500000000000 0.38072411485977 138.905 *5 Te 0.97337857646104 0.72446056337906 0.09538130333885 127.600 6 Te 0.47446056337906 0.22337857646104 0.59538130333885 127.600 7 Te 0.77662142353896 0.37200272687781 0.25108198691802 127.600 8 Te 0.62799727312219 0.87907926004021 0.40461869666115 127.600 9 Te 0.12200272687781 0.02662142353896 0.75108198691802 127.600 10 Te 0.62907926004021 0.87799727312219 0.90461869666115 127.600 11 Te 0.27553943662094 0.37092073995979 0.24891801308198 127.600 12 Te 0.12092073995979 0.52553943662094 0.74891801308198 127.600 *13 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 14 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.580110309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.580110309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.593735049999999 Atomic positions (fractional): *1 La 0.13072411485977 0.75000000000000 0.12500000000000 138.905 > 1 2 La 0.36927588514023 0.75000000000000 0.62500000000000 138.905 > 2 3 La 0.25000000000000 0.36927588514023 0.37500000000000 138.905 > 3 4 La 0.25000000000000 0.13072411485977 0.87500000000000 138.905 > 4 5 La 0.63072411485977 0.25000000000000 0.62500000000000 138.905 > 1 6 La 0.86927588514023 0.25000000000000 0.12500000000000 138.905 > 2 7 La 0.75000000000000 0.86927588514023 0.87500000000000 138.905 > 3 8 La 0.75000000000000 0.63072411485977 0.37500000000000 138.905 > 4 *9 Te 0.92323164512844 0.17214965821042 0.80122891825063 127.600 > 5 10 Te 0.17214965821042 0.42323164512844 0.05122891825062 127.600 > 6 11 Te 0.92323164512844 0.32785034178958 0.44877108174938 127.600 > 7 12 Te 0.32785034178958 0.07676835487156 0.55122891825063 127.600 > 8 13 Te 0.32785034178958 0.42323164512844 0.69877108174937 127.600 > 9 14 Te 0.57676835487156 0.32785034178958 0.30122891825062 127.600 > 10 15 Te 0.17214965821042 0.07676835487156 0.19877108174937 127.600 > 11 16 Te 0.57676835487156 0.17214965821042 0.94877108174937 127.600 > 12 17 Te 0.42323164512844 0.67214965821042 0.30122891825062 127.600 > 5 18 Te 0.67214965821042 0.92323164512844 0.55122891825063 127.600 > 6 19 Te 0.42323164512844 0.82785034178958 0.94877108174937 127.600 > 7 20 Te 0.82785034178958 0.57676835487156 0.05122891825062 127.600 > 8 21 Te 0.82785034178958 0.92323164512844 0.19877108174937 127.600 > 9 22 Te 0.07676835487156 0.82785034178958 0.80122891825063 127.600 > 10 23 Te 0.67214965821042 0.57676835487156 0.69877108174937 127.600 > 11 24 Te 0.07676835487156 0.67214965821042 0.44877108174938 127.600 > 12 *25 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 13 26 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 14 27 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 13 28 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.160220619999997 0.000000000000000 0.000000000000000 b 0.000000000000000 19.160220619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.593735049999999 Atomic positions (fractional): *1 La 0.06536205742988 0.37500000000000 0.12500000000000 138.905 > 1 2 La 0.56536205742988 0.37500000000000 0.12500000000000 138.905 > 1 3 La 0.06536205742988 0.87500000000000 0.12500000000000 138.905 > 1 4 La 0.56536205742988 0.87500000000000 0.12500000000000 138.905 > 1 5 La 0.18463794257012 0.37500000000000 0.62500000000000 138.905 > 2 6 La 0.68463794257012 0.37500000000000 0.62500000000000 138.905 > 2 7 La 0.18463794257012 0.87500000000000 0.62500000000000 138.905 > 2 8 La 0.68463794257012 0.87500000000000 0.62500000000000 138.905 > 2 9 La 0.12500000000000 0.18463794257012 0.37500000000000 138.905 > 3 10 La 0.62500000000000 0.18463794257012 0.37500000000000 138.905 > 3 11 La 0.12500000000000 0.68463794257012 0.37500000000000 138.905 > 3 12 La 0.62500000000000 0.68463794257012 0.37500000000000 138.905 > 3 13 La 0.12500000000000 0.06536205742988 0.87500000000000 138.905 > 4 14 La 0.62500000000000 0.06536205742988 0.87500000000000 138.905 > 4 15 La 0.12500000000000 0.56536205742988 0.87500000000000 138.905 > 4 16 La 0.62500000000000 0.56536205742988 0.87500000000000 138.905 > 4 17 La 0.31536205742988 0.12500000000000 0.62500000000000 138.905 > 1 18 La 0.81536205742988 0.12500000000000 0.62500000000000 138.905 > 1 19 La 0.31536205742988 0.62500000000000 0.62500000000000 138.905 > 1 20 La 0.81536205742988 0.62500000000000 0.62500000000000 138.905 > 1 21 La 0.43463794257012 0.12500000000000 0.12500000000000 138.905 > 2 22 La 0.93463794257012 0.12500000000000 0.12500000000000 138.905 > 2 23 La 0.43463794257012 0.62500000000000 0.12500000000000 138.905 > 2 24 La 0.93463794257012 0.62500000000000 0.12500000000000 138.905 > 2 25 La 0.37500000000000 0.43463794257012 0.87500000000000 138.905 > 3 26 La 0.87500000000000 0.43463794257012 0.87500000000000 138.905 > 3 27 La 0.37500000000000 0.93463794257012 0.87500000000000 138.905 > 3 28 La 0.87500000000000 0.93463794257012 0.87500000000000 138.905 > 3 29 La 0.37500000000000 0.31536205742988 0.37500000000000 138.905 > 4 30 La 0.87500000000000 0.31536205742988 0.37500000000000 138.905 > 4 31 La 0.37500000000000 0.81536205742988 0.37500000000000 138.905 > 4 32 La 0.87500000000000 0.81536205742988 0.37500000000000 138.905 > 4 *33 Te 0.46161582256422 0.08607482910521 0.80122891825063 127.600 > 5 34 Te 0.96161582256422 0.08607482910521 0.80122891825063 127.600 > 5 35 Te 0.46161582256422 0.58607482910521 0.80122891825063 127.600 > 5 36 Te 0.96161582256422 0.58607482910521 0.80122891825063 127.600 > 5 37 Te 0.08607482910521 0.21161582256422 0.05122891825062 127.600 > 6 38 Te 0.58607482910521 0.21161582256422 0.05122891825062 127.600 > 6 39 Te 0.08607482910521 0.71161582256422 0.05122891825062 127.600 > 6 40 Te 0.58607482910521 0.71161582256422 0.05122891825062 127.600 > 6 41 Te 0.46161582256422 0.16392517089479 0.44877108174938 127.600 > 7 42 Te 0.96161582256422 0.16392517089479 0.44877108174938 127.600 > 7 43 Te 0.46161582256422 0.66392517089479 0.44877108174938 127.600 > 7 44 Te 0.96161582256422 0.66392517089479 0.44877108174938 127.600 > 7 45 Te 0.16392517089479 0.03838417743578 0.55122891825063 127.600 > 8 46 Te 0.66392517089479 0.03838417743578 0.55122891825063 127.600 > 8 47 Te 0.16392517089479 0.53838417743578 0.55122891825063 127.600 > 8 48 Te 0.66392517089479 0.53838417743578 0.55122891825063 127.600 > 8 49 Te 0.16392517089479 0.21161582256422 0.69877108174937 127.600 > 9 50 Te 0.66392517089479 0.21161582256422 0.69877108174937 127.600 > 9 51 Te 0.16392517089479 0.71161582256422 0.69877108174937 127.600 > 9 52 Te 0.66392517089479 0.71161582256422 0.69877108174937 127.600 > 9 53 Te 0.28838417743578 0.16392517089479 0.30122891825062 127.600 > 10 54 Te 0.78838417743578 0.16392517089479 0.30122891825062 127.600 > 10 55 Te 0.28838417743578 0.66392517089479 0.30122891825062 127.600 > 10 56 Te 0.78838417743578 0.66392517089479 0.30122891825062 127.600 > 10 57 Te 0.08607482910521 0.03838417743578 0.19877108174937 127.600 > 11 58 Te 0.58607482910521 0.03838417743578 0.19877108174937 127.600 > 11 59 Te 0.08607482910521 0.53838417743578 0.19877108174937 127.600 > 11 60 Te 0.58607482910521 0.53838417743578 0.19877108174937 127.600 > 11 61 Te 0.28838417743578 0.08607482910521 0.94877108174937 127.600 > 12 62 Te 0.78838417743578 0.08607482910521 0.94877108174937 127.600 > 12 63 Te 0.28838417743578 0.58607482910521 0.94877108174937 127.600 > 12 64 Te 0.78838417743578 0.58607482910521 0.94877108174937 127.600 > 12 65 Te 0.21161582256422 0.33607482910521 0.30122891825062 127.600 > 5 66 Te 0.71161582256422 0.33607482910521 0.30122891825062 127.600 > 5 67 Te 0.21161582256422 0.83607482910521 0.30122891825062 127.600 > 5 68 Te 0.71161582256422 0.83607482910521 0.30122891825062 127.600 > 5 69 Te 0.33607482910521 0.46161582256422 0.55122891825063 127.600 > 6 70 Te 0.83607482910521 0.46161582256422 0.55122891825063 127.600 > 6 71 Te 0.33607482910521 0.96161582256422 0.55122891825063 127.600 > 6 72 Te 0.83607482910521 0.96161582256422 0.55122891825063 127.600 > 6 73 Te 0.21161582256422 0.41392517089479 0.94877108174937 127.600 > 7 74 Te 0.71161582256422 0.41392517089479 0.94877108174937 127.600 > 7 75 Te 0.21161582256422 0.91392517089479 0.94877108174937 127.600 > 7 76 Te 0.71161582256422 0.91392517089479 0.94877108174937 127.600 > 7 77 Te 0.41392517089479 0.28838417743578 0.05122891825062 127.600 > 8 78 Te 0.91392517089479 0.28838417743578 0.05122891825062 127.600 > 8 79 Te 0.41392517089479 0.78838417743578 0.05122891825062 127.600 > 8 80 Te 0.91392517089479 0.78838417743578 0.05122891825062 127.600 > 8 81 Te 0.41392517089479 0.46161582256422 0.19877108174937 127.600 > 9 82 Te 0.91392517089479 0.46161582256422 0.19877108174937 127.600 > 9 83 Te 0.41392517089479 0.96161582256422 0.19877108174937 127.600 > 9 84 Te 0.91392517089479 0.96161582256422 0.19877108174937 127.600 > 9 85 Te 0.03838417743578 0.41392517089479 0.80122891825063 127.600 > 10 86 Te 0.53838417743578 0.41392517089479 0.80122891825063 127.600 > 10 87 Te 0.03838417743578 0.91392517089479 0.80122891825063 127.600 > 10 88 Te 0.53838417743578 0.91392517089479 0.80122891825063 127.600 > 10 89 Te 0.33607482910521 0.28838417743578 0.69877108174937 127.600 > 11 90 Te 0.83607482910521 0.28838417743578 0.69877108174937 127.600 > 11 91 Te 0.33607482910521 0.78838417743578 0.69877108174937 127.600 > 11 92 Te 0.83607482910521 0.78838417743578 0.69877108174937 127.600 > 11 93 Te 0.03838417743578 0.33607482910521 0.44877108174938 127.600 > 12 94 Te 0.53838417743578 0.33607482910521 0.44877108174938 127.600 > 12 95 Te 0.03838417743578 0.83607482910521 0.44877108174938 127.600 > 12 96 Te 0.53838417743578 0.83607482910521 0.44877108174938 127.600 > 12 *97 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 13 98 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 13 99 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 13 100 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 13 101 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 14 102 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 14 103 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 14 104 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 14 105 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 13 106 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 13 107 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 13 108 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 13 109 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 14 110 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 14 111 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 14 112 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.5282218 0.0000000 0.0000000 0.0000000 15.5282218 0.0000000 0.0000000 0.0000000 14.7445263 -------------------------- Born effective charges -------------------------- 1 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 -0.3591594 -0.0000000 0.0433868 4.3076094 2 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 0.3591594 -0.0000000 -0.0433868 4.3076094 3 La 3.9011770 0.0000000 0.3591594 0.0000000 4.3670661 0.0000000 -0.0433868 0.0000000 4.3076094 4 La 3.9011770 0.0000000 -0.3591594 0.0000000 4.3670661 0.0000000 0.0433868 0.0000000 4.3076094 5 Te -3.0935624 -0.2352995 -0.1608702 -0.5660135 -3.4101861 -0.3237406 -0.2546625 -0.2057148 -3.3138902 6 Te -3.4101861 -0.5660135 -0.3237406 -0.2352995 -3.0935624 -0.1608702 -0.2057148 -0.2546625 -3.3138902 7 Te -3.0935624 0.2352995 0.1608702 0.5660135 -3.4101861 -0.3237406 0.2546625 -0.2057148 -3.3138902 8 Te -3.4101861 -0.5660135 0.3237406 -0.2352995 -3.0935624 0.1608702 0.2057148 0.2546625 -3.3138902 9 Te -3.4101861 0.5660135 -0.3237406 0.2352995 -3.0935624 0.1608702 -0.2057148 0.2546625 -3.3138902 10 Te -3.0935624 -0.2352995 0.1608702 -0.5660135 -3.4101861 0.3237406 0.2546625 0.2057148 -3.3138902 11 Te -3.4101861 0.5660135 0.3237406 0.2352995 -3.0935624 -0.1608702 0.2057148 -0.2546625 -3.3138902 12 Te -3.0935624 0.2352995 -0.1608702 0.5660135 -3.4101861 0.3237406 -0.2546625 0.2057148 -3.3138902 13 Pb 4.7392539 0.3507718 0.0000000 -0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 14 Pb 4.7392539 -0.3507718 0.0000000 0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.972 Solver_block: 200 / 240 - Time: 0.994 Solver_block: 240 / 240 - Time: 0.463 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.445 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:38:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:38:01]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.790055154999999 4.790055154999999 4.796867525000000 b 4.790055154999999 -4.790055154999999 4.796867525000000 c 4.790055154999999 4.790055154999999 -4.796867525000000 Atomic positions (fractional): 1 La 0.87500000000000 0.25572411485977 0.88072411485977 138.905 2 La 0.37500000000000 0.99427588514023 0.11927588514023 138.905 3 La 0.74427588514023 0.62500000000000 0.61927588514023 138.905 4 La 0.00572411485977 0.12500000000000 0.38072411485977 138.905 5 Te 0.97337857646104 0.72446056337906 0.09538130333885 127.600 6 Te 0.47446056337906 0.22337857646104 0.59538130333885 127.600 7 Te 0.77662142353896 0.37200272687781 0.25108198691802 127.600 8 Te 0.62799727312219 0.87907926004021 0.40461869666115 127.600 9 Te 0.12200272687781 0.02662142353896 0.75108198691802 127.600 10 Te 0.62907926004021 0.87799727312219 0.90461869666115 127.600 11 Te 0.27553943662094 0.37092073995979 0.24891801308198 127.600 12 Te 0.12092073995979 0.52553943662094 0.74891801308198 127.600 13 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 14 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.160220619999997 0.000000000000000 0.000000000000000 b 0.000000000000000 19.160220619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.593735049999999 Atomic positions (fractional): 1 La 0.06536205742988 0.37500000000000 0.12500000000000 138.905 > 1 2 La 0.56536205742988 0.37500000000000 0.12500000000000 138.905 > 1 3 La 0.06536205742988 0.87500000000000 0.12500000000000 138.905 > 1 4 La 0.56536205742988 0.87500000000000 0.12500000000000 138.905 > 1 5 La 0.18463794257012 0.37500000000000 0.62500000000000 138.905 > 5 6 La 0.68463794257012 0.37500000000000 0.62500000000000 138.905 > 5 7 La 0.18463794257012 0.87500000000000 0.62500000000000 138.905 > 5 8 La 0.68463794257012 0.87500000000000 0.62500000000000 138.905 > 5 9 La 0.12500000000000 0.18463794257012 0.37500000000000 138.905 > 9 10 La 0.62500000000000 0.18463794257012 0.37500000000000 138.905 > 9 11 La 0.12500000000000 0.68463794257012 0.37500000000000 138.905 > 9 12 La 0.62500000000000 0.68463794257012 0.37500000000000 138.905 > 9 13 La 0.12500000000000 0.06536205742988 0.87500000000000 138.905 > 13 14 La 0.62500000000000 0.06536205742988 0.87500000000000 138.905 > 13 15 La 0.12500000000000 0.56536205742988 0.87500000000000 138.905 > 13 16 La 0.62500000000000 0.56536205742988 0.87500000000000 138.905 > 13 17 La 0.31536205742988 0.12500000000000 0.62500000000000 138.905 > 1 18 La 0.81536205742988 0.12500000000000 0.62500000000000 138.905 > 1 19 La 0.31536205742988 0.62500000000000 0.62500000000000 138.905 > 1 20 La 0.81536205742988 0.62500000000000 0.62500000000000 138.905 > 1 21 La 0.43463794257012 0.12500000000000 0.12500000000000 138.905 > 5 22 La 0.93463794257012 0.12500000000000 0.12500000000000 138.905 > 5 23 La 0.43463794257012 0.62500000000000 0.12500000000000 138.905 > 5 24 La 0.93463794257012 0.62500000000000 0.12500000000000 138.905 > 5 25 La 0.37500000000000 0.43463794257012 0.87500000000000 138.905 > 9 26 La 0.87500000000000 0.43463794257012 0.87500000000000 138.905 > 9 27 La 0.37500000000000 0.93463794257012 0.87500000000000 138.905 > 9 28 La 0.87500000000000 0.93463794257012 0.87500000000000 138.905 > 9 29 La 0.37500000000000 0.31536205742988 0.37500000000000 138.905 > 13 30 La 0.87500000000000 0.31536205742988 0.37500000000000 138.905 > 13 31 La 0.37500000000000 0.81536205742988 0.37500000000000 138.905 > 13 32 La 0.87500000000000 0.81536205742988 0.37500000000000 138.905 > 13 33 Te 0.46161582256422 0.08607482910521 0.80122891825063 127.600 > 33 34 Te 0.96161582256422 0.08607482910521 0.80122891825063 127.600 > 33 35 Te 0.46161582256422 0.58607482910521 0.80122891825063 127.600 > 33 36 Te 0.96161582256422 0.58607482910521 0.80122891825063 127.600 > 33 37 Te 0.08607482910521 0.21161582256422 0.05122891825062 127.600 > 37 38 Te 0.58607482910521 0.21161582256422 0.05122891825062 127.600 > 37 39 Te 0.08607482910521 0.71161582256422 0.05122891825062 127.600 > 37 40 Te 0.58607482910521 0.71161582256422 0.05122891825062 127.600 > 37 41 Te 0.46161582256422 0.16392517089479 0.44877108174938 127.600 > 41 42 Te 0.96161582256422 0.16392517089479 0.44877108174938 127.600 > 41 43 Te 0.46161582256422 0.66392517089479 0.44877108174938 127.600 > 41 44 Te 0.96161582256422 0.66392517089479 0.44877108174938 127.600 > 41 45 Te 0.16392517089479 0.03838417743578 0.55122891825063 127.600 > 45 46 Te 0.66392517089479 0.03838417743578 0.55122891825063 127.600 > 45 47 Te 0.16392517089479 0.53838417743578 0.55122891825063 127.600 > 45 48 Te 0.66392517089479 0.53838417743578 0.55122891825063 127.600 > 45 49 Te 0.16392517089479 0.21161582256422 0.69877108174937 127.600 > 49 50 Te 0.66392517089479 0.21161582256422 0.69877108174937 127.600 > 49 51 Te 0.16392517089479 0.71161582256422 0.69877108174937 127.600 > 49 52 Te 0.66392517089479 0.71161582256422 0.69877108174937 127.600 > 49 53 Te 0.28838417743578 0.16392517089479 0.30122891825062 127.600 > 53 54 Te 0.78838417743578 0.16392517089479 0.30122891825062 127.600 > 53 55 Te 0.28838417743578 0.66392517089479 0.30122891825062 127.600 > 53 56 Te 0.78838417743578 0.66392517089479 0.30122891825062 127.600 > 53 57 Te 0.08607482910521 0.03838417743578 0.19877108174937 127.600 > 57 58 Te 0.58607482910521 0.03838417743578 0.19877108174937 127.600 > 57 59 Te 0.08607482910521 0.53838417743578 0.19877108174937 127.600 > 57 60 Te 0.58607482910521 0.53838417743578 0.19877108174937 127.600 > 57 61 Te 0.28838417743578 0.08607482910521 0.94877108174937 127.600 > 61 62 Te 0.78838417743578 0.08607482910521 0.94877108174937 127.600 > 61 63 Te 0.28838417743578 0.58607482910521 0.94877108174937 127.600 > 61 64 Te 0.78838417743578 0.58607482910521 0.94877108174937 127.600 > 61 65 Te 0.21161582256422 0.33607482910521 0.30122891825062 127.600 > 33 66 Te 0.71161582256422 0.33607482910521 0.30122891825062 127.600 > 33 67 Te 0.21161582256422 0.83607482910521 0.30122891825062 127.600 > 33 68 Te 0.71161582256422 0.83607482910521 0.30122891825062 127.600 > 33 69 Te 0.33607482910521 0.46161582256422 0.55122891825063 127.600 > 37 70 Te 0.83607482910521 0.46161582256422 0.55122891825063 127.600 > 37 71 Te 0.33607482910521 0.96161582256422 0.55122891825063 127.600 > 37 72 Te 0.83607482910521 0.96161582256422 0.55122891825063 127.600 > 37 73 Te 0.21161582256422 0.41392517089479 0.94877108174937 127.600 > 41 74 Te 0.71161582256422 0.41392517089479 0.94877108174937 127.600 > 41 75 Te 0.21161582256422 0.91392517089479 0.94877108174937 127.600 > 41 76 Te 0.71161582256422 0.91392517089479 0.94877108174937 127.600 > 41 77 Te 0.41392517089479 0.28838417743578 0.05122891825062 127.600 > 45 78 Te 0.91392517089479 0.28838417743578 0.05122891825062 127.600 > 45 79 Te 0.41392517089479 0.78838417743578 0.05122891825062 127.600 > 45 80 Te 0.91392517089479 0.78838417743578 0.05122891825062 127.600 > 45 81 Te 0.41392517089479 0.46161582256422 0.19877108174937 127.600 > 49 82 Te 0.91392517089479 0.46161582256422 0.19877108174937 127.600 > 49 83 Te 0.41392517089479 0.96161582256422 0.19877108174937 127.600 > 49 84 Te 0.91392517089479 0.96161582256422 0.19877108174937 127.600 > 49 85 Te 0.03838417743578 0.41392517089479 0.80122891825063 127.600 > 53 86 Te 0.53838417743578 0.41392517089479 0.80122891825063 127.600 > 53 87 Te 0.03838417743578 0.91392517089479 0.80122891825063 127.600 > 53 88 Te 0.53838417743578 0.91392517089479 0.80122891825063 127.600 > 53 89 Te 0.33607482910521 0.28838417743578 0.69877108174937 127.600 > 57 90 Te 0.83607482910521 0.28838417743578 0.69877108174937 127.600 > 57 91 Te 0.33607482910521 0.78838417743578 0.69877108174937 127.600 > 57 92 Te 0.83607482910521 0.78838417743578 0.69877108174937 127.600 > 57 93 Te 0.03838417743578 0.33607482910521 0.44877108174938 127.600 > 61 94 Te 0.53838417743578 0.33607482910521 0.44877108174938 127.600 > 61 95 Te 0.03838417743578 0.83607482910521 0.44877108174938 127.600 > 61 96 Te 0.53838417743578 0.83607482910521 0.44877108174938 127.600 > 61 97 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 97 98 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 97 99 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 97 100 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 97 101 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 101 102 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 101 103 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 101 104 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 101 105 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 97 106 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 97 107 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 97 108 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 97 109 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 101 110 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 101 111 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 101 112 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.5282218 0.0000000 0.0000000 0.0000000 15.5282218 0.0000000 0.0000000 0.0000000 14.7445263 -------------------------- Born effective charges -------------------------- 1 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 -0.3591594 -0.0000000 0.0433868 4.3076094 2 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 0.3591594 -0.0000000 -0.0433868 4.3076094 3 La 3.9011770 0.0000000 0.3591594 0.0000000 4.3670661 0.0000000 -0.0433868 0.0000000 4.3076094 4 La 3.9011770 0.0000000 -0.3591594 0.0000000 4.3670661 0.0000000 0.0433868 0.0000000 4.3076094 5 Te -3.0935624 -0.2352995 -0.1608702 -0.5660135 -3.4101861 -0.3237406 -0.2546625 -0.2057148 -3.3138902 6 Te -3.4101861 -0.5660135 -0.3237406 -0.2352995 -3.0935624 -0.1608702 -0.2057148 -0.2546625 -3.3138902 7 Te -3.0935624 0.2352995 0.1608702 0.5660135 -3.4101861 -0.3237406 0.2546625 -0.2057148 -3.3138902 8 Te -3.4101861 -0.5660135 0.3237406 -0.2352995 -3.0935624 0.1608702 0.2057148 0.2546625 -3.3138902 9 Te -3.4101861 0.5660135 -0.3237406 0.2352995 -3.0935624 0.1608702 -0.2057148 0.2546625 -3.3138902 10 Te -3.0935624 -0.2352995 0.1608702 -0.5660135 -3.4101861 0.3237406 0.2546625 0.2057148 -3.3138902 11 Te -3.4101861 0.5660135 0.3237406 0.2352995 -3.0935624 -0.1608702 0.2057148 -0.2546625 -3.3138902 12 Te -3.0935624 0.2352995 -0.1608702 0.5660135 -3.4101861 0.3237406 -0.2546625 0.2057148 -3.3138902 13 Pb 4.7392539 0.3507718 0.0000000 -0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 14 Pb 4.7392539 -0.3507718 0.0000000 0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:38:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:38:13]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.790055154999999 4.790055154999999 4.796867525000000 b 4.790055154999999 -4.790055154999999 4.796867525000000 c 4.790055154999999 4.790055154999999 -4.796867525000000 Atomic positions (fractional): 1 La 0.87500000000000 0.25572411485977 0.88072411485977 138.905 2 La 0.37500000000000 0.99427588514023 0.11927588514023 138.905 3 La 0.74427588514023 0.62500000000000 0.61927588514023 138.905 4 La 0.00572411485977 0.12500000000000 0.38072411485977 138.905 5 Te 0.97337857646104 0.72446056337906 0.09538130333885 127.600 6 Te 0.47446056337906 0.22337857646104 0.59538130333885 127.600 7 Te 0.77662142353896 0.37200272687781 0.25108198691802 127.600 8 Te 0.62799727312219 0.87907926004021 0.40461869666115 127.600 9 Te 0.12200272687781 0.02662142353896 0.75108198691802 127.600 10 Te 0.62907926004021 0.87799727312219 0.90461869666115 127.600 11 Te 0.27553943662094 0.37092073995979 0.24891801308198 127.600 12 Te 0.12092073995979 0.52553943662094 0.74891801308198 127.600 13 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 14 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.160220619999997 0.000000000000000 0.000000000000000 b 0.000000000000000 19.160220619999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.593735049999999 Atomic positions (fractional): 1 La 0.06536205742988 0.37500000000000 0.12500000000000 138.905 > 1 2 La 0.56536205742988 0.37500000000000 0.12500000000000 138.905 > 1 3 La 0.06536205742988 0.87500000000000 0.12500000000000 138.905 > 1 4 La 0.56536205742988 0.87500000000000 0.12500000000000 138.905 > 1 5 La 0.18463794257012 0.37500000000000 0.62500000000000 138.905 > 5 6 La 0.68463794257012 0.37500000000000 0.62500000000000 138.905 > 5 7 La 0.18463794257012 0.87500000000000 0.62500000000000 138.905 > 5 8 La 0.68463794257012 0.87500000000000 0.62500000000000 138.905 > 5 9 La 0.12500000000000 0.18463794257012 0.37500000000000 138.905 > 9 10 La 0.62500000000000 0.18463794257012 0.37500000000000 138.905 > 9 11 La 0.12500000000000 0.68463794257012 0.37500000000000 138.905 > 9 12 La 0.62500000000000 0.68463794257012 0.37500000000000 138.905 > 9 13 La 0.12500000000000 0.06536205742988 0.87500000000000 138.905 > 13 14 La 0.62500000000000 0.06536205742988 0.87500000000000 138.905 > 13 15 La 0.12500000000000 0.56536205742988 0.87500000000000 138.905 > 13 16 La 0.62500000000000 0.56536205742988 0.87500000000000 138.905 > 13 17 La 0.31536205742988 0.12500000000000 0.62500000000000 138.905 > 1 18 La 0.81536205742988 0.12500000000000 0.62500000000000 138.905 > 1 19 La 0.31536205742988 0.62500000000000 0.62500000000000 138.905 > 1 20 La 0.81536205742988 0.62500000000000 0.62500000000000 138.905 > 1 21 La 0.43463794257012 0.12500000000000 0.12500000000000 138.905 > 5 22 La 0.93463794257012 0.12500000000000 0.12500000000000 138.905 > 5 23 La 0.43463794257012 0.62500000000000 0.12500000000000 138.905 > 5 24 La 0.93463794257012 0.62500000000000 0.12500000000000 138.905 > 5 25 La 0.37500000000000 0.43463794257012 0.87500000000000 138.905 > 9 26 La 0.87500000000000 0.43463794257012 0.87500000000000 138.905 > 9 27 La 0.37500000000000 0.93463794257012 0.87500000000000 138.905 > 9 28 La 0.87500000000000 0.93463794257012 0.87500000000000 138.905 > 9 29 La 0.37500000000000 0.31536205742988 0.37500000000000 138.905 > 13 30 La 0.87500000000000 0.31536205742988 0.37500000000000 138.905 > 13 31 La 0.37500000000000 0.81536205742988 0.37500000000000 138.905 > 13 32 La 0.87500000000000 0.81536205742988 0.37500000000000 138.905 > 13 33 Te 0.46161582256422 0.08607482910521 0.80122891825063 127.600 > 33 34 Te 0.96161582256422 0.08607482910521 0.80122891825063 127.600 > 33 35 Te 0.46161582256422 0.58607482910521 0.80122891825063 127.600 > 33 36 Te 0.96161582256422 0.58607482910521 0.80122891825063 127.600 > 33 37 Te 0.08607482910521 0.21161582256422 0.05122891825062 127.600 > 37 38 Te 0.58607482910521 0.21161582256422 0.05122891825062 127.600 > 37 39 Te 0.08607482910521 0.71161582256422 0.05122891825062 127.600 > 37 40 Te 0.58607482910521 0.71161582256422 0.05122891825062 127.600 > 37 41 Te 0.46161582256422 0.16392517089479 0.44877108174938 127.600 > 41 42 Te 0.96161582256422 0.16392517089479 0.44877108174938 127.600 > 41 43 Te 0.46161582256422 0.66392517089479 0.44877108174938 127.600 > 41 44 Te 0.96161582256422 0.66392517089479 0.44877108174938 127.600 > 41 45 Te 0.16392517089479 0.03838417743578 0.55122891825063 127.600 > 45 46 Te 0.66392517089479 0.03838417743578 0.55122891825063 127.600 > 45 47 Te 0.16392517089479 0.53838417743578 0.55122891825063 127.600 > 45 48 Te 0.66392517089479 0.53838417743578 0.55122891825063 127.600 > 45 49 Te 0.16392517089479 0.21161582256422 0.69877108174937 127.600 > 49 50 Te 0.66392517089479 0.21161582256422 0.69877108174937 127.600 > 49 51 Te 0.16392517089479 0.71161582256422 0.69877108174937 127.600 > 49 52 Te 0.66392517089479 0.71161582256422 0.69877108174937 127.600 > 49 53 Te 0.28838417743578 0.16392517089479 0.30122891825062 127.600 > 53 54 Te 0.78838417743578 0.16392517089479 0.30122891825062 127.600 > 53 55 Te 0.28838417743578 0.66392517089479 0.30122891825062 127.600 > 53 56 Te 0.78838417743578 0.66392517089479 0.30122891825062 127.600 > 53 57 Te 0.08607482910521 0.03838417743578 0.19877108174937 127.600 > 57 58 Te 0.58607482910521 0.03838417743578 0.19877108174937 127.600 > 57 59 Te 0.08607482910521 0.53838417743578 0.19877108174937 127.600 > 57 60 Te 0.58607482910521 0.53838417743578 0.19877108174937 127.600 > 57 61 Te 0.28838417743578 0.08607482910521 0.94877108174937 127.600 > 61 62 Te 0.78838417743578 0.08607482910521 0.94877108174937 127.600 > 61 63 Te 0.28838417743578 0.58607482910521 0.94877108174937 127.600 > 61 64 Te 0.78838417743578 0.58607482910521 0.94877108174937 127.600 > 61 65 Te 0.21161582256422 0.33607482910521 0.30122891825062 127.600 > 33 66 Te 0.71161582256422 0.33607482910521 0.30122891825062 127.600 > 33 67 Te 0.21161582256422 0.83607482910521 0.30122891825062 127.600 > 33 68 Te 0.71161582256422 0.83607482910521 0.30122891825062 127.600 > 33 69 Te 0.33607482910521 0.46161582256422 0.55122891825063 127.600 > 37 70 Te 0.83607482910521 0.46161582256422 0.55122891825063 127.600 > 37 71 Te 0.33607482910521 0.96161582256422 0.55122891825063 127.600 > 37 72 Te 0.83607482910521 0.96161582256422 0.55122891825063 127.600 > 37 73 Te 0.21161582256422 0.41392517089479 0.94877108174937 127.600 > 41 74 Te 0.71161582256422 0.41392517089479 0.94877108174937 127.600 > 41 75 Te 0.21161582256422 0.91392517089479 0.94877108174937 127.600 > 41 76 Te 0.71161582256422 0.91392517089479 0.94877108174937 127.600 > 41 77 Te 0.41392517089479 0.28838417743578 0.05122891825062 127.600 > 45 78 Te 0.91392517089479 0.28838417743578 0.05122891825062 127.600 > 45 79 Te 0.41392517089479 0.78838417743578 0.05122891825062 127.600 > 45 80 Te 0.91392517089479 0.78838417743578 0.05122891825062 127.600 > 45 81 Te 0.41392517089479 0.46161582256422 0.19877108174937 127.600 > 49 82 Te 0.91392517089479 0.46161582256422 0.19877108174937 127.600 > 49 83 Te 0.41392517089479 0.96161582256422 0.19877108174937 127.600 > 49 84 Te 0.91392517089479 0.96161582256422 0.19877108174937 127.600 > 49 85 Te 0.03838417743578 0.41392517089479 0.80122891825063 127.600 > 53 86 Te 0.53838417743578 0.41392517089479 0.80122891825063 127.600 > 53 87 Te 0.03838417743578 0.91392517089479 0.80122891825063 127.600 > 53 88 Te 0.53838417743578 0.91392517089479 0.80122891825063 127.600 > 53 89 Te 0.33607482910521 0.28838417743578 0.69877108174937 127.600 > 57 90 Te 0.83607482910521 0.28838417743578 0.69877108174937 127.600 > 57 91 Te 0.33607482910521 0.78838417743578 0.69877108174937 127.600 > 57 92 Te 0.83607482910521 0.78838417743578 0.69877108174937 127.600 > 57 93 Te 0.03838417743578 0.33607482910521 0.44877108174938 127.600 > 61 94 Te 0.53838417743578 0.33607482910521 0.44877108174938 127.600 > 61 95 Te 0.03838417743578 0.83607482910521 0.44877108174938 127.600 > 61 96 Te 0.53838417743578 0.83607482910521 0.44877108174938 127.600 > 61 97 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 97 98 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 97 99 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 97 100 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 97 101 Pb 0.00000000000000 0.25000000000000 0.75000000000000 207.200 > 101 102 Pb 0.50000000000000 0.25000000000000 0.75000000000000 207.200 > 101 103 Pb 0.00000000000000 0.75000000000000 0.75000000000000 207.200 > 101 104 Pb 0.50000000000000 0.75000000000000 0.75000000000000 207.200 > 101 105 Pb 0.25000000000000 0.25000000000000 0.00000000000000 207.200 > 97 106 Pb 0.75000000000000 0.25000000000000 0.00000000000000 207.200 > 97 107 Pb 0.25000000000000 0.75000000000000 0.00000000000000 207.200 > 97 108 Pb 0.75000000000000 0.75000000000000 0.00000000000000 207.200 > 97 109 Pb 0.25000000000000 0.00000000000000 0.25000000000000 207.200 > 101 110 Pb 0.75000000000000 0.00000000000000 0.25000000000000 207.200 > 101 111 Pb 0.25000000000000 0.50000000000000 0.25000000000000 207.200 > 101 112 Pb 0.75000000000000 0.50000000000000 0.25000000000000 207.200 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.5282218 0.0000000 0.0000000 0.0000000 15.5282218 0.0000000 0.0000000 0.0000000 14.7445263 -------------------------- Born effective charges -------------------------- 1 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 -0.3591594 -0.0000000 0.0433868 4.3076094 2 La 4.3670661 0.0000000 0.0000000 0.0000000 3.9011770 0.3591594 -0.0000000 -0.0433868 4.3076094 3 La 3.9011770 0.0000000 0.3591594 0.0000000 4.3670661 0.0000000 -0.0433868 0.0000000 4.3076094 4 La 3.9011770 0.0000000 -0.3591594 0.0000000 4.3670661 0.0000000 0.0433868 0.0000000 4.3076094 5 Te -3.0935624 -0.2352995 -0.1608702 -0.5660135 -3.4101861 -0.3237406 -0.2546625 -0.2057148 -3.3138902 6 Te -3.4101861 -0.5660135 -0.3237406 -0.2352995 -3.0935624 -0.1608702 -0.2057148 -0.2546625 -3.3138902 7 Te -3.0935624 0.2352995 0.1608702 0.5660135 -3.4101861 -0.3237406 0.2546625 -0.2057148 -3.3138902 8 Te -3.4101861 -0.5660135 0.3237406 -0.2352995 -3.0935624 0.1608702 0.2057148 0.2546625 -3.3138902 9 Te -3.4101861 0.5660135 -0.3237406 0.2352995 -3.0935624 0.1608702 -0.2057148 0.2546625 -3.3138902 10 Te -3.0935624 -0.2352995 0.1608702 -0.5660135 -3.4101861 0.3237406 0.2546625 0.2057148 -3.3138902 11 Te -3.4101861 0.5660135 0.3237406 0.2352995 -3.0935624 -0.1608702 0.2057148 -0.2546625 -3.3138902 12 Te -3.0935624 0.2352995 -0.1608702 0.5660135 -3.4101861 0.3237406 -0.2546625 0.2057148 -3.3138902 13 Pb 4.7392539 0.3507718 0.0000000 -0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 14 Pb 4.7392539 -0.3507718 0.0000000 0.3507718 4.7392539 0.0000000 -0.0000000 0.0000000 4.6403422 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.55, Number of G-points: 321, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 40 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 0.793 ( 0.000 0.000 0.000) 0.000 1.282 ( -0.000 -0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.764 ( -0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 -0.000 0.000) 0.000 2.088 ( 0.000 -0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 -0.000 0.000) 0.000 2.262 ( 0.000 -0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 -0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.344 ( -0.000 -0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.573 ( -0.000 -0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.753 ( -0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -0.000 10.133 10.724) 14.755 0.408 ( -0.000 13.134 12.974) 18.461 0.695 ( -0.000 25.668 18.843) 31.842 0.783 ( 0.000 0.352 -1.299) 1.346 1.290 ( -0.000 -2.221 0.547) 2.287 1.306 ( 0.000 -0.843 -0.933) 1.257 1.380 ( -0.000 -5.784 0.342) 5.794 1.444 ( -0.000 -0.406 2.400) 2.434 1.554 ( -0.000 -5.136 7.471) 9.066 1.740 ( -0.000 -4.919 2.707) 5.615 1.862 ( 0.000 -1.017 -1.805) 2.072 1.890 ( -0.000 2.143 2.253) 3.110 2.019 ( 0.000 -1.533 -5.173) 5.396 2.085 ( 0.000 3.077 -3.308) 4.518 2.137 ( 0.000 2.669 -3.205) 4.171 2.165 ( 0.000 3.560 -3.897) 5.278 2.256 ( -0.000 -0.812 0.907) 1.218 2.291 ( 0.000 1.699 -0.078) 1.701 2.368 ( -0.000 -0.717 8.125) 8.157 2.375 ( 0.000 7.918 -0.383) 7.928 2.559 ( -0.000 -2.428 -0.391) 2.459 2.673 ( -0.000 -5.681 2.479) 6.198 2.779 ( -0.000 -3.036 -0.633) 3.102 2.823 ( 0.000 0.722 -1.193) 1.395 2.893 ( 0.000 3.619 -1.451) 3.899 3.024 ( 0.000 1.781 -2.826) 3.340 3.064 ( 0.000 2.805 -8.661) 9.104 3.190 ( 0.000 0.463 -1.576) 1.642 3.272 ( -0.000 -6.546 0.704) 6.584 3.307 ( 0.000 -4.304 -2.119) 4.797 3.398 ( 0.000 -1.065 -4.287) 4.417 3.449 ( 0.000 -1.409 -1.509) 2.064 3.454 ( 0.000 -2.124 -2.036) 2.942 3.573 ( 0.000 -0.419 -0.622) 0.750 3.645 ( 0.000 0.366 0.091) 0.378 3.706 ( 0.000 1.356 -1.740) 2.206 3.779 ( 0.000 3.775 0.456) 3.802 3.837 ( -0.000 -1.091 2.027) 2.302 3.865 ( -0.000 0.168 2.851) 2.856 3.893 ( -0.000 1.884 3.242) 3.750 3.949 ( -0.000 -0.144 4.346) 4.349 4.465 ( -0.000 -6.082 1.907) 6.374 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.000 9.357 9.385) 13.252 0.746 ( -0.000 7.698 8.710) 11.624 0.783 ( 0.000 3.166 -0.383) 3.189 1.225 ( -0.000 3.866 4.886) 6.230 1.264 ( 0.000 4.012 0.345) 4.027 1.288 ( -0.000 -7.141 1.362) 7.269 1.329 ( 0.000 9.070 3.023) 9.560 1.483 ( -0.000 -1.315 4.270) 4.468 1.648 ( -0.000 5.576 8.875) 10.481 1.700 ( -0.000 -5.514 1.981) 5.859 1.804 ( 0.000 -1.540 -2.134) 2.631 1.916 ( 0.000 -1.431 -2.218) 2.639 1.970 ( -0.000 -1.751 2.218) 2.826 2.078 ( 0.000 1.304 -2.795) 3.084 2.136 ( 0.000 2.538 -1.663) 3.035 2.186 ( 0.000 5.308 -1.822) 5.612 2.262 ( 0.000 0.722 -0.664) 0.981 2.284 ( -0.000 -0.763 0.608) 0.976 2.412 ( 0.000 0.561 -0.911) 1.070 2.504 ( -0.000 1.021 2.671) 2.859 2.519 ( -0.000 -0.691 2.270) 2.373 2.644 ( -0.000 -4.260 2.923) 5.166 2.734 ( -0.000 -2.341 0.087) 2.343 2.791 ( 0.000 0.787 -8.169) 8.207 2.890 ( -0.000 -0.377 0.134) 0.400 2.971 ( 0.000 1.736 -6.132) 6.372 3.047 ( 0.000 1.686 0.219) 1.700 3.123 ( 0.000 -4.592 -3.088) 5.534 3.172 ( -0.000 -6.158 -2.115) 6.511 3.199 ( 0.000 -2.701 -1.954) 3.334 3.311 ( 0.000 -2.036 -3.414) 3.975 3.353 ( 0.000 -0.681 -4.205) 4.260 3.437 ( 0.000 0.687 -1.251) 1.427 3.555 ( 0.000 -0.279 -1.050) 1.086 3.669 ( -0.000 -0.116 1.451) 1.456 3.703 ( 0.000 1.376 -1.761) 2.235 3.845 ( -0.000 2.232 1.284) 2.575 3.853 ( -0.000 -0.489 2.256) 2.309 3.919 ( -0.000 1.956 1.562) 2.503 3.969 ( -0.000 1.289 3.051) 3.312 4.015 ( -0.000 1.004 4.111) 4.232 4.377 ( -0.000 -6.093 -1.361) 6.243 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 2.123 0.320) 2.147 0.866 ( -0.000 5.170 6.271) 8.127 0.915 ( -0.000 2.890 1.996) 3.513 1.139 ( 0.000 -4.324 -3.889) 5.816 1.217 ( -0.000 -2.387 -0.135) 2.391 1.372 ( -0.000 2.197 3.156) 3.845 1.492 ( 0.000 4.310 1.039) 4.433 1.541 ( -0.000 0.556 3.415) 3.460 1.653 ( -0.000 0.245 0.549) 0.602 1.737 ( -0.000 -3.354 -1.226) 3.571 1.829 ( 0.000 -3.716 -4.086) 5.523 1.929 ( -0.000 -1.702 0.687) 1.835 2.018 ( -0.000 9.892 8.340) 12.939 2.081 ( -0.000 3.621 2.979) 4.689 2.173 ( 0.000 4.001 0.113) 4.002 2.203 ( -0.000 -3.233 1.151) 3.432 2.256 ( 0.000 0.144 -0.167) 0.221 2.337 ( 0.000 -0.961 -2.288) 2.482 2.383 ( 0.000 3.140 -0.027) 3.140 2.494 ( -0.000 -0.555 0.182) 0.584 2.573 ( -0.000 -0.749 0.838) 1.124 2.608 ( -0.000 -4.067 0.144) 4.070 2.633 ( 0.000 -3.199 -6.211) 6.987 2.718 ( 0.000 1.522 -1.220) 1.950 2.850 ( -0.000 -2.496 -0.853) 2.637 2.946 ( 0.000 1.887 -2.064) 2.796 2.979 ( 0.000 -3.750 -2.813) 4.687 3.035 ( 0.000 -1.499 -1.165) 1.898 3.155 ( -0.000 -0.115 0.046) 0.123 3.169 ( -0.000 -1.141 3.250) 3.444 3.259 ( 0.000 0.191 -0.218) 0.290 3.305 ( 0.000 1.004 -3.908) 4.035 3.432 ( 0.000 -0.041 -0.059) 0.072 3.532 ( 0.000 -0.183 -1.102) 1.117 3.684 ( -0.000 -0.557 1.386) 1.494 3.695 ( 0.000 1.252 -1.850) 2.234 3.848 ( -0.000 -1.643 1.181) 2.023 3.912 ( 0.000 2.603 0.955) 2.773 3.947 ( -0.000 -0.233 0.120) 0.262 4.007 ( -0.000 -0.095 1.198) 1.202 4.118 ( -0.000 4.517 3.745) 5.867 4.252 ( 0.000 -5.867 -2.981) 6.581 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 7.485 7.485 10.382) 14.826 0.626 ( 9.697 9.697 8.734) 16.258 0.763 ( 0.354 0.354 -0.985) 1.105 1.102 ( 9.580 9.580 18.760) 23.140 1.272 ( -0.777 -0.777 -2.023) 2.302 1.274 ( -0.737 -0.737 -0.481) 1.147 1.388 ( -3.564 -3.564 2.244) 5.517 1.465 ( -0.460 -0.460 3.494) 3.554 1.642 ( -0.861 -0.861 7.275) 7.376 1.750 ( -2.935 -2.935 1.157) 4.308 1.815 ( -0.642 -0.642 -2.883) 3.023 1.926 ( -0.779 -0.779 -0.186) 1.118 2.005 ( 1.297 1.297 0.919) 2.051 2.016 ( 2.435 2.435 -3.486) 4.901 2.117 ( 2.666 2.666 -2.177) 4.354 2.134 ( 3.981 3.981 -5.076) 7.581 2.271 ( 0.430 0.430 1.838) 1.936 2.299 ( 0.829 0.829 -1.386) 1.815 2.379 ( 1.850 1.850 -0.712) 2.711 2.512 ( -0.839 -0.839 7.584) 7.676 2.534 ( -2.755 -2.755 0.500) 3.928 2.716 ( -1.342 -1.342 -3.663) 4.125 2.716 ( -1.431 -1.431 2.869) 3.510 2.803 ( 1.276 1.276 -4.417) 4.771 2.871 ( 0.658 0.658 -1.995) 2.201 2.933 ( -2.648 -2.648 -0.807) 3.830 3.024 ( 0.004 0.004 -1.546) 1.546 3.161 ( 0.090 0.090 -2.972) 2.975 3.217 ( -4.596 -4.596 -0.739) 6.542 3.272 ( -2.993 -2.993 -0.557) 4.270 3.342 ( -5.082 -5.082 -5.767) 9.215 3.346 ( -1.231 -1.231 -2.315) 2.896 3.397 ( 0.057 0.057 -3.782) 3.783 3.546 ( -1.576 -1.576 -1.810) 2.871 3.685 ( 2.556 2.556 2.279) 4.274 3.714 ( 2.081 2.081 -0.011) 2.942 3.807 ( 3.640 3.640 -0.358) 5.160 3.858 ( 0.916 0.916 1.328) 1.855 3.910 ( 0.308 0.308 1.512) 1.573 3.944 ( 2.075 2.075 1.997) 3.549 4.015 ( -0.278 -0.278 4.031) 4.051 4.429 ( -3.952 -3.952 -1.784) 5.866 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.570 1.866 0.452) 2.003 0.829 ( 5.132 5.226 7.167) 10.247 0.889 ( 4.497 5.966 6.101) 9.645 1.209 ( 0.805 -2.912 -2.108) 3.684 1.242 ( -0.901 -0.326 -2.128) 2.334 1.354 ( -1.916 1.233 3.449) 4.134 1.414 ( 4.606 1.669 3.266) 5.888 1.550 ( -0.770 3.544 3.252) 4.871 1.666 ( 0.755 -3.972 -2.596) 4.805 1.746 ( -2.546 0.492 -0.137) 2.596 1.872 ( 1.019 -0.163 -0.982) 1.425 1.902 ( 1.736 4.410 9.802) 10.888 1.970 ( 1.795 -0.534 -1.186) 2.217 2.062 ( 2.115 3.130 -1.006) 3.910 2.130 ( 4.349 4.230 -2.801) 6.682 2.186 ( 0.402 4.542 2.592) 5.245 2.279 ( 0.372 -1.898 -0.072) 1.935 2.331 ( 2.268 1.293 4.117) 4.875 2.361 ( -0.827 0.853 -3.299) 3.507 2.477 ( -4.005 -1.076 -1.026) 4.272 2.590 ( 0.225 -2.467 2.331) 3.401 2.632 ( -1.411 -0.306 -4.165) 4.408 2.713 ( 2.315 -2.969 -3.357) 5.045 2.736 ( 0.236 -3.269 2.318) 4.014 2.850 ( -3.178 -0.193 -2.328) 3.944 2.901 ( -4.455 -1.724 0.498) 4.803 3.008 ( -4.120 -4.290 2.004) 6.277 3.087 ( 0.637 -3.063 -2.739) 4.158 3.144 ( -3.492 -2.465 -2.915) 5.174 3.195 ( 0.418 -3.337 0.609) 3.418 3.249 ( -1.998 -0.291 -1.619) 2.588 3.307 ( 1.240 0.004 0.157) 1.250 3.372 ( -4.403 1.968 -2.202) 5.301 3.496 ( -3.283 -1.248 -1.641) 3.876 3.734 ( 5.228 1.261 -0.544) 5.406 3.745 ( 4.969 0.649 1.958) 5.380 3.861 ( 1.769 3.499 -0.405) 3.941 3.897 ( 1.508 -0.181 1.170) 1.918 3.927 ( 0.194 1.989 -0.186) 2.007 4.003 ( 0.864 2.319 0.697) 2.571 4.062 ( -0.447 1.304 2.323) 2.701 4.316 ( -2.769 -5.064 -3.910) 6.971 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.323 1.113 0.354) 1.212 0.927 ( 0.524 -1.279 1.111) 1.773 1.006 ( 6.482 -0.264 1.108) 6.581 1.131 ( 3.124 -1.195 0.305) 3.358 1.202 ( 0.510 0.315 -1.841) 1.936 1.393 ( -2.095 -2.464 0.632) 3.295 1.485 ( 1.421 4.551 -1.139) 4.902 1.569 ( -0.264 -1.293 -1.305) 1.856 1.658 ( 0.915 3.858 0.656) 4.019 1.697 ( 0.835 -3.052 -4.068) 5.154 1.823 ( 3.659 3.570 -0.707) 5.161 1.898 ( -2.443 -0.477 -2.250) 3.355 2.072 ( 2.796 3.186 -1.408) 4.466 2.133 ( 2.338 2.927 -3.585) 5.185 2.202 ( 0.849 -1.750 -0.509) 2.011 2.248 ( -0.124 0.803 -0.103) 0.819 2.257 ( 1.606 -4.466 1.659) 5.028 2.310 ( 0.061 -0.760 6.192) 6.239 2.411 ( -0.492 1.543 -1.470) 2.187 2.487 ( -1.157 0.047 2.999) 3.215 2.536 ( 1.154 1.446 -2.718) 3.288 2.598 ( -0.187 -2.371 1.063) 2.605 2.623 ( 0.120 -0.657 1.094) 1.282 2.744 ( -1.149 -2.621 2.921) 4.089 2.806 ( -1.266 0.078 -1.888) 2.275 2.900 ( -5.609 -0.159 2.551) 6.164 2.984 ( -2.422 -3.443 3.512) 5.483 3.033 ( -1.490 -1.814 2.252) 3.253 3.104 ( -3.265 1.142 -2.918) 4.526 3.161 ( -1.325 -1.199 0.832) 1.971 3.264 ( 0.712 0.637 -0.373) 1.025 3.323 ( 0.384 -0.462 1.965) 2.055 3.377 ( -4.433 1.843 -0.699) 4.852 3.486 ( -3.219 -0.595 2.640) 4.205 3.727 ( 5.905 1.128 -2.343) 6.453 3.782 ( 6.599 -0.570 2.093) 6.947 3.853 ( 2.083 0.118 -2.573) 3.312 3.919 ( 0.309 2.383 -0.666) 2.493 3.942 ( 0.007 -0.447 -0.572) 0.726 4.014 ( 1.167 0.148 -1.123) 1.627 4.150 ( -0.980 5.313 1.682) 5.658 4.175 ( -2.208 -4.006 -4.840) 6.660 ======================= Grid point 12 (8/40) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.971 -2.777 -1.230) 3.189 0.844 ( 4.126 -6.937 -3.434) 8.772 0.895 ( 5.844 -5.933 -4.307) 9.376 1.183 ( -0.110 3.192 -0.993) 3.345 1.227 ( 2.311 3.677 1.326) 4.541 1.320 ( -1.404 -3.842 -1.593) 4.389 1.461 ( 1.475 -3.491 -2.621) 4.607 1.523 ( 2.900 -1.177 -4.021) 5.095 1.617 ( 0.107 3.557 -2.853) 4.561 1.750 ( -0.627 1.160 1.301) 1.853 1.861 ( -1.182 2.004 -0.629) 2.410 1.872 ( 1.453 -14.404 -7.208) 16.172 1.953 ( 2.913 2.345 0.301) 3.751 2.095 ( 1.299 0.664 -0.889) 1.709 2.140 ( 0.205 2.520 -1.961) 3.199 2.196 ( 1.519 0.753 -1.894) 2.542 2.265 ( -0.037 0.652 0.759) 1.001 2.342 ( -0.627 -3.639 -0.853) 3.789 2.434 ( 1.061 -1.852 4.111) 4.632 2.501 ( 0.178 0.029 1.698) 1.707 2.540 ( 0.574 -1.736 -2.345) 2.974 2.583 ( -0.477 2.955 -1.325) 3.274 2.702 ( -1.144 1.737 0.601) 2.165 2.796 ( -0.106 0.556 6.190) 6.216 2.828 ( -2.672 3.319 1.313) 4.459 2.947 ( -7.845 -0.973 3.216) 8.535 3.010 ( -2.899 -3.202 4.713) 6.393 3.070 ( -0.697 4.271 1.419) 4.554 3.140 ( 1.749 2.518 3.826) 4.903 3.176 ( -0.364 0.465 3.151) 3.206 3.283 ( -1.044 0.553 2.455) 2.724 3.322 ( -2.575 -0.714 1.681) 3.157 3.422 ( -1.168 1.334 2.095) 2.744 3.527 ( -2.672 -0.897 3.342) 4.372 3.704 ( 4.496 1.227 -3.066) 5.579 3.748 ( 2.160 -1.995 -2.587) 3.916 3.856 ( 4.671 1.761 -0.507) 5.018 3.894 ( 0.173 -2.508 -1.788) 3.085 3.925 ( -0.235 1.300 -2.844) 3.136 3.984 ( 1.450 -0.531 -2.591) 3.017 4.045 ( -0.472 -2.390 -4.985) 5.548 4.271 ( -1.596 6.059 1.750) 6.506 ======================= Grid point 13 (9/40) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 7.386 -10.538 -6.621) 14.472 0.681 ( 13.904 -9.863 -6.179) 18.132 0.787 ( -0.661 -1.208 0.572) 1.491 1.152 ( 6.395 -18.846 -6.404) 20.906 1.230 ( -1.060 2.857 -1.658) 3.470 1.291 ( -0.733 -0.507 0.785) 1.188 1.343 ( 2.213 -0.543 1.363) 2.655 1.441 ( 1.288 -1.212 -2.832) 3.339 1.531 ( -1.540 -4.027 -6.022) 7.406 1.657 ( -0.568 4.228 -2.220) 4.809 1.822 ( -1.305 1.876 0.803) 2.422 1.898 ( -1.927 1.430 -0.831) 2.539 2.007 ( 3.603 2.225 2.350) 4.843 2.107 ( -0.448 -0.556 1.848) 1.981 2.154 ( -0.246 1.051 0.184) 1.095 2.202 ( 1.342 2.435 -1.219) 3.036 2.276 ( 0.197 -1.919 -0.612) 2.024 2.287 ( -0.818 -1.214 0.154) 1.472 2.428 ( 3.314 -4.214 0.176) 5.364 2.464 ( 1.148 -3.525 -1.584) 4.031 2.537 ( 0.065 0.530 2.488) 2.545 2.611 ( 0.969 5.280 -2.150) 5.783 2.723 ( -2.355 1.330 0.522) 2.755 2.813 ( -0.926 1.625 -1.928) 2.686 2.916 ( -3.227 -1.658 1.560) 3.949 2.980 ( -4.473 1.345 4.276) 6.333 3.041 ( -4.695 0.662 2.793) 5.503 3.160 ( 0.040 1.990 0.692) 2.107 3.231 ( 0.443 3.523 2.878) 4.571 3.262 ( -0.058 -0.402 6.274) 6.287 3.371 ( -0.795 2.456 5.904) 6.443 3.388 ( -0.403 0.800 5.229) 5.306 3.464 ( 0.260 0.049 2.257) 2.272 3.550 ( -2.595 0.117 1.013) 2.788 3.660 ( 1.726 0.162 -3.464) 3.874 3.709 ( -1.452 1.244 -1.435) 2.391 3.823 ( 1.661 -0.995 -3.286) 3.814 3.841 ( 0.759 -1.939 -2.262) 3.075 3.886 ( 1.634 0.682 -5.064) 5.365 3.922 ( 0.976 -2.011 -1.702) 2.810 3.963 ( 1.552 -0.834 -2.954) 3.439 4.371 ( -1.627 4.705 0.523) 5.006 ======================= Grid point 14 (10/40) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 11.228 -11.228 0.000) 15.879 0.468 ( 14.994 -14.994 0.000) 21.204 0.695 ( 22.549 -22.549 0.000) 31.889 0.789 ( -0.277 0.277 -0.000) 0.392 1.260 ( -1.456 1.456 -0.000) 2.059 1.304 ( -0.783 0.783 -0.000) 1.107 1.407 ( -0.584 0.584 -0.000) 0.826 1.408 ( -1.670 1.670 -0.000) 2.362 1.438 ( 0.189 -0.189 0.000) 0.268 1.697 ( -2.952 2.952 -0.000) 4.175 1.860 ( -2.358 2.358 -0.000) 3.335 1.882 ( 1.206 -1.206 0.000) 1.706 2.063 ( -1.253 1.253 -0.000) 1.772 2.143 ( 1.615 -1.615 0.000) 2.284 2.163 ( 0.225 -0.225 0.000) 0.318 2.205 ( -1.394 1.394 -0.000) 1.971 2.243 ( 2.330 -2.330 0.000) 3.295 2.251 ( 0.054 -0.054 0.000) 0.077 2.348 ( 4.694 -4.694 0.000) 6.638 2.416 ( 1.233 -1.233 0.000) 1.744 2.570 ( -0.360 0.360 -0.000) 0.509 2.674 ( -1.618 1.618 -0.000) 2.288 2.743 ( -2.644 2.644 -0.000) 3.739 2.835 ( -0.513 0.513 -0.000) 0.726 2.886 ( -0.145 0.145 -0.000) 0.205 3.039 ( 0.067 -0.067 0.000) 0.094 3.116 ( -6.158 6.158 -0.000) 8.708 3.173 ( -1.267 1.267 -0.000) 1.792 3.300 ( -2.071 2.071 -0.000) 2.929 3.315 ( 1.176 -1.176 0.000) 1.663 3.431 ( -0.635 0.635 -0.000) 0.898 3.444 ( 0.137 -0.137 0.000) 0.194 3.495 ( 1.140 -1.140 0.000) 1.613 3.569 ( -1.067 1.067 -0.000) 1.509 3.667 ( -2.067 2.067 -0.000) 2.924 3.723 ( -0.587 0.587 -0.000) 0.830 3.751 ( 1.144 -1.144 0.000) 1.618 3.796 ( -0.513 0.513 -0.000) 0.726 3.808 ( 2.172 -2.172 0.000) 3.071 3.899 ( 1.223 -1.223 0.000) 1.730 3.920 ( 1.255 -1.255 0.000) 1.774 4.419 ( -1.745 1.745 -0.000) 2.468 ======================= Grid point 17 (11/40) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 1.163 1.163 0.895) 1.873 0.937 ( 0.111 0.111 2.554) 2.559 1.061 ( 5.043 5.043 4.357) 8.357 1.185 ( -0.411 -0.411 -2.372) 2.442 1.210 ( 0.853 0.853 -1.419) 1.862 1.376 ( -2.009 -2.009 2.637) 3.876 1.499 ( 4.798 4.798 -1.118) 6.877 1.526 ( -0.444 -0.444 -2.569) 2.645 1.695 ( -0.584 -0.584 -0.820) 1.164 1.701 ( 2.721 2.721 0.827) 3.936 1.824 ( -0.452 -0.452 -2.832) 2.903 1.861 ( 2.172 2.172 -7.621) 8.217 2.076 ( 1.441 1.441 -0.826) 2.199 2.153 ( 2.441 2.441 -1.113) 3.626 2.211 ( 3.283 3.283 5.108) 6.903 2.219 ( 1.897 1.897 -3.265) 4.226 2.293 ( 1.801 1.801 2.880) 3.844 2.320 ( -0.141 -0.141 2.214) 2.223 2.405 ( -2.392 -2.392 2.388) 4.141 2.461 ( 1.303 1.303 3.860) 4.277 2.557 ( 1.388 1.388 -0.376) 1.998 2.587 ( -2.210 -2.210 -2.102) 3.766 2.684 ( -1.968 -1.968 -0.580) 2.842 2.736 ( -4.278 -4.278 -2.361) 6.494 2.824 ( -1.971 -1.971 6.996) 7.531 2.838 ( -4.047 -4.047 0.327) 5.733 2.985 ( -4.279 -4.279 0.460) 6.069 3.027 ( -1.989 -1.989 1.607) 3.240 3.064 ( -3.112 -3.112 -1.332) 4.598 3.177 ( -2.661 -2.661 1.616) 4.096 3.251 ( 1.172 1.172 -2.499) 2.998 3.313 ( 1.128 1.128 3.319) 3.683 3.335 ( -0.399 -0.399 -1.204) 1.329 3.470 ( -0.878 -0.878 3.025) 3.270 3.799 ( 3.775 3.775 -0.893) 5.413 3.801 ( 2.294 2.294 -1.610) 3.622 3.899 ( 2.411 2.411 -0.076) 3.411 3.900 ( -0.235 -0.235 -2.474) 2.496 3.939 ( 1.243 1.243 0.245) 1.774 4.032 ( 2.963 2.963 -0.222) 4.196 4.077 ( 0.642 0.642 0.631) 1.105 4.192 ( -3.699 -3.699 -5.630) 7.685 ======================= Grid point 18 (12/40) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.985 0.124 0.839) 1.300 0.922 ( -1.361 -2.948 -0.992) 3.395 1.101 ( 6.880 -2.921 -1.439) 7.611 1.164 ( 1.408 1.658 -2.024) 2.972 1.229 ( 2.593 1.491 2.145) 3.681 1.339 ( -3.152 -3.485 -0.891) 4.783 1.474 ( 0.027 1.549 -3.387) 3.725 1.531 ( 0.775 1.672 -4.779) 5.122 1.672 ( 6.155 -0.123 -3.475) 7.069 1.719 ( 2.109 2.797 1.445) 3.790 1.828 ( -0.145 0.682 -0.955) 1.182 1.881 ( 2.363 6.862 1.370) 7.386 2.038 ( 0.607 -1.153 -4.002) 4.209 2.135 ( -1.732 0.023 -1.425) 2.242 2.191 ( 3.164 0.275 -1.855) 3.678 2.216 ( 0.056 -4.883 -1.694) 5.169 2.280 ( 2.312 -4.397 -1.805) 5.286 2.330 ( -0.624 1.250 -2.343) 2.728 2.435 ( -0.313 0.629 0.093) 0.709 2.503 ( -0.312 1.574 1.116) 1.954 2.558 ( 0.837 -0.047 0.258) 0.877 2.612 ( -1.308 -2.230 2.558) 3.637 2.641 ( 0.012 0.297 0.118) 0.320 2.757 ( -3.480 -3.179 4.142) 6.275 2.784 ( -2.719 0.476 3.321) 4.319 2.843 ( -7.432 -1.479 1.902) 7.813 2.995 ( -2.881 -1.130 2.405) 3.920 3.025 ( -3.650 -1.817 5.737) 7.038 3.111 ( 1.484 3.056 5.966) 6.866 3.176 ( 0.938 -1.466 1.825) 2.522 3.243 ( -3.089 1.433 0.298) 3.418 3.304 ( -2.406 -1.715 2.150) 3.654 3.408 ( 3.156 1.908 3.823) 5.312 3.515 ( -0.883 -0.233 2.906) 3.046 3.751 ( 3.646 -0.028 -5.769) 6.824 3.804 ( 0.575 -0.295 -5.983) 6.018 3.874 ( 2.298 3.374 -1.243) 4.267 3.908 ( 0.701 0.210 -1.362) 1.546 3.931 ( 0.574 -1.142 -1.410) 1.903 4.036 ( 1.864 -1.998 -1.342) 3.044 4.065 ( 1.269 -0.945 -4.049) 4.347 4.156 ( -1.383 6.123 1.604) 6.479 ======================= Grid point 19 (13/40) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 2.685 -2.999 -0.689) 4.084 0.823 ( 1.421 -5.617 -2.358) 6.256 1.009 ( 10.810 -6.470 -1.251) 12.660 1.155 ( 0.406 3.032 -2.390) 3.882 1.275 ( 0.272 0.455 1.407) 1.504 1.293 ( -1.178 -1.690 0.459) 2.111 1.450 ( 1.698 1.363 -3.264) 3.924 1.477 ( -0.595 0.910 -3.136) 3.319 1.618 ( 7.145 -1.875 -3.113) 8.016 1.755 ( 0.812 -8.771 -0.652) 8.832 1.819 ( -1.724 3.248 0.299) 3.690 1.861 ( 4.990 -10.859 -1.937) 12.106 2.009 ( 2.167 4.127 0.308) 4.672 2.063 ( -1.676 1.294 -0.206) 2.127 2.159 ( 1.976 1.717 -0.588) 2.683 2.193 ( 2.551 0.369 -1.103) 2.803 2.263 ( -0.806 0.958 -0.673) 1.421 2.295 ( -3.660 -0.857 -0.568) 3.802 2.498 ( 1.146 3.196 1.257) 3.620 2.524 ( 0.346 1.431 -0.962) 1.759 2.550 ( 0.626 -1.378 0.052) 1.515 2.564 ( 2.253 -2.241 0.437) 3.207 2.653 ( -3.189 0.801 -1.151) 3.484 2.747 ( -4.511 -0.066 0.360) 4.526 2.822 ( -9.199 -0.468 -0.459) 9.222 2.904 ( -4.075 3.770 3.588) 6.610 3.014 ( -0.040 -2.750 0.539) 2.802 3.132 ( 0.647 1.856 7.546) 7.797 3.183 ( -0.429 2.030 -0.223) 2.086 3.253 ( -1.913 0.590 8.291) 8.529 3.330 ( -0.394 1.670 8.181) 8.359 3.373 ( -1.437 0.245 5.736) 5.919 3.468 ( 3.537 1.546 1.209) 4.046 3.534 ( -1.302 -1.486 0.656) 2.081 3.653 ( -0.071 1.731 -7.164) 7.370 3.687 ( -1.025 -0.773 -7.238) 7.351 3.857 ( 1.236 -0.266 -3.987) 4.182 3.873 ( -0.060 -1.440 -1.799) 2.305 3.907 ( 2.578 0.532 -1.785) 3.180 3.957 ( -0.661 -1.824 -2.447) 3.123 4.036 ( 5.505 -1.597 -0.251) 5.738 4.270 ( -2.114 5.224 1.615) 5.863 ======================= Grid point 20 (14/40) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 8.975 -8.975 0.000) 12.693 0.787 ( 0.516 -0.516 0.000) 0.729 0.869 ( 11.423 -11.423 0.000) 16.155 1.182 ( -1.179 1.179 -0.000) 1.668 1.264 ( 5.962 -5.962 0.000) 8.431 1.286 ( -0.373 0.373 -0.000) 0.528 1.430 ( 10.068 -10.068 0.000) 14.238 1.439 ( 1.592 -1.592 0.000) 2.251 1.457 ( 0.602 -0.602 0.000) 0.852 1.628 ( 0.074 -0.074 0.000) 0.104 1.808 ( -0.373 0.373 -0.000) 0.527 1.867 ( -1.910 1.910 -0.000) 2.701 2.064 ( -0.601 0.601 -0.000) 0.849 2.104 ( -2.794 2.794 -0.000) 3.951 2.157 ( 1.115 -1.115 0.000) 1.577 2.193 ( -0.134 0.134 -0.000) 0.190 2.241 ( -0.482 0.482 -0.000) 0.682 2.307 ( 0.199 -0.199 0.000) 0.282 2.484 ( 4.045 -4.045 0.000) 5.720 2.485 ( 3.047 -3.047 0.000) 4.309 2.545 ( -1.330 1.330 -0.000) 1.881 2.615 ( -1.478 1.478 -0.000) 2.090 2.664 ( -3.157 3.157 -0.000) 4.464 2.785 ( -3.683 3.683 -0.000) 5.209 2.827 ( -3.403 3.403 -0.000) 4.812 2.985 ( -0.690 0.690 -0.000) 0.976 3.003 ( -3.510 3.510 -0.000) 4.963 3.162 ( 0.598 -0.598 0.000) 0.846 3.246 ( -1.367 1.367 -0.000) 1.933 3.347 ( 0.848 -0.848 0.000) 1.199 3.411 ( -0.623 0.623 -0.000) 0.881 3.438 ( -0.669 0.669 -0.000) 0.946 3.511 ( -1.936 1.936 -0.000) 2.738 3.526 ( 1.081 -1.081 0.000) 1.528 3.583 ( -3.174 3.174 -0.000) 4.489 3.662 ( -2.287 2.287 -0.000) 3.235 3.801 ( 1.709 -1.709 0.000) 2.417 3.826 ( 1.188 -1.188 0.000) 1.680 3.875 ( 2.126 -2.126 0.000) 3.007 3.924 ( 0.711 -0.711 0.000) 1.006 3.995 ( 3.497 -3.497 0.000) 4.945 4.346 ( -3.085 3.085 -0.000) 4.363 ======================= Grid point 26 (15/40) ======================= q-point: (-0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.674 0.674 0.874) 1.293 0.876 ( -1.805 -1.805 -1.330) 2.878 1.145 ( 1.260 1.260 -1.638) 2.420 1.149 ( 1.232 1.232 -1.963) 2.625 1.278 ( -0.003 -0.003 1.330) 1.330 1.293 ( -1.716 -1.716 -0.060) 2.428 1.427 ( 0.707 0.707 -2.677) 2.857 1.454 ( -0.727 -0.727 -4.201) 4.325 1.719 ( 3.632 3.632 -1.070) 5.246 1.741 ( 3.636 3.636 -1.879) 5.475 1.892 ( 1.587 1.587 2.688) 3.502 1.934 ( 0.472 0.472 1.152) 1.332 2.016 ( 0.757 0.757 -1.187) 1.599 2.044 ( -0.465 -0.465 -2.218) 2.313 2.198 ( -2.486 -2.486 -0.747) 3.594 2.200 ( -1.274 -1.274 -0.726) 1.943 2.281 ( -1.009 -1.009 -0.048) 1.428 2.301 ( -0.420 -0.420 -1.203) 1.342 2.426 ( 2.513 2.513 -1.257) 3.770 2.446 ( 1.858 1.858 -3.054) 4.028 2.587 ( 0.769 0.769 0.809) 1.356 2.608 ( -0.845 -0.845 -0.754) 1.412 2.670 ( -0.504 -0.504 1.131) 1.337 2.723 ( -3.127 -3.127 -2.194) 4.937 2.747 ( -4.173 -4.173 2.476) 6.400 2.764 ( -4.283 -4.283 1.588) 6.261 3.080 ( 1.110 1.110 4.833) 5.082 3.099 ( 0.332 0.332 0.812) 0.938 3.187 ( 0.397 0.397 8.751) 8.769 3.203 ( -0.154 -0.154 4.784) 4.789 3.316 ( 0.700 0.700 8.614) 8.671 3.354 ( -1.431 -1.431 6.301) 6.618 3.507 ( 2.584 2.584 2.209) 4.270 3.523 ( 0.981 0.981 -1.595) 2.114 3.648 ( -0.127 -0.127 -10.002) 10.004 3.676 ( -1.660 -1.660 -8.097) 8.430 3.870 ( 0.197 0.197 -2.432) 2.448 3.882 ( -0.848 -0.848 -2.137) 2.451 3.928 ( 1.390 1.390 -0.524) 2.034 3.962 ( -0.686 -0.686 -3.122) 3.270 4.152 ( 2.015 2.015 1.229) 3.104 4.155 ( 1.688 1.688 1.086) 2.622 ======================= Grid point 28 (16/40) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.887 -1.887 0.000) 2.668 0.841 ( 2.589 -2.589 0.000) 3.662 1.115 ( 4.145 -4.145 0.000) 5.862 1.135 ( -0.033 0.033 -0.000) 0.046 1.285 ( -0.291 0.291 -0.000) 0.411 1.285 ( 0.162 -0.162 0.000) 0.230 1.405 ( -1.278 1.278 -0.000) 1.807 1.443 ( -1.745 1.745 -0.000) 2.467 1.713 ( 3.192 -3.192 0.000) 4.514 1.794 ( -2.691 2.691 -0.000) 3.806 1.806 ( 9.273 -9.273 0.000) 13.114 1.934 ( 3.974 -3.974 0.000) 5.621 2.012 ( -1.023 1.023 -0.000) 1.446 2.075 ( 3.986 -3.986 0.000) 5.638 2.137 ( -5.098 5.098 -0.000) 7.210 2.195 ( -0.723 0.723 -0.000) 1.022 2.249 ( 0.022 -0.022 0.000) 0.031 2.277 ( 2.925 -2.925 0.000) 4.137 2.472 ( -3.064 3.064 -0.000) 4.333 2.512 ( -5.834 5.834 -0.000) 8.251 2.572 ( 2.488 -2.488 0.000) 3.519 2.586 ( 1.231 -1.231 0.000) 1.741 2.645 ( 2.434 -2.434 0.000) 3.442 2.697 ( -0.226 0.226 -0.000) 0.319 2.711 ( -3.580 3.580 -0.000) 5.063 2.829 ( -6.793 6.793 -0.000) 9.606 3.045 ( 3.382 -3.382 0.000) 4.783 3.140 ( -2.481 2.481 -0.000) 3.509 3.268 ( 2.811 -2.811 0.000) 3.975 3.351 ( -1.278 1.278 -0.000) 1.807 3.394 ( -0.521 0.521 -0.000) 0.737 3.396 ( -1.486 1.486 -0.000) 2.101 3.491 ( 0.347 -0.347 0.000) 0.490 3.511 ( -1.124 1.124 -0.000) 1.590 3.564 ( 1.229 -1.229 0.000) 1.738 3.604 ( -1.579 1.579 -0.000) 2.234 3.838 ( 0.730 -0.730 0.000) 1.032 3.846 ( 0.177 -0.177 0.000) 0.250 3.926 ( 1.133 -1.133 0.000) 1.603 3.939 ( 0.177 -0.177 0.000) 0.250 4.114 ( 4.264 -4.264 0.000) 6.030 4.239 ( -3.986 3.986 -0.000) 5.636 ======================= Grid point 64 (17/40) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 1.119 1.119 -0.442) 1.643 0.799 ( 5.041 5.041 6.428) 9.599 0.928 ( 9.175 9.175 3.735) 13.502 1.214 ( -1.084 -1.084 0.394) 1.583 1.260 ( 0.052 0.052 -1.529) 1.530 1.292 ( -1.158 -1.158 2.142) 2.696 1.458 ( 6.223 6.223 3.016) 9.303 1.508 ( 2.733 2.733 2.971) 4.875 1.674 ( -1.028 -1.028 1.973) 2.451 1.678 ( 4.571 4.571 8.757) 10.885 1.819 ( 2.418 2.418 3.661) 5.010 1.856 ( -2.741 -2.741 -0.581) 3.920 2.045 ( -0.643 -0.643 -3.021) 3.154 2.067 ( 1.231 1.231 1.445) 2.262 2.165 ( 1.073 1.073 0.991) 1.812 2.222 ( 0.549 0.549 -1.148) 1.385 2.279 ( -1.103 -1.103 0.098) 1.563 2.298 ( 0.961 0.961 3.698) 3.940 2.443 ( 2.533 2.533 -4.483) 5.738 2.480 ( 0.776 0.776 -3.309) 3.487 2.532 ( 0.880 0.880 2.257) 2.577 2.652 ( -2.975 -2.975 3.275) 5.332 2.665 ( -2.079 -2.079 -0.283) 2.953 2.814 ( -2.083 -2.083 -0.059) 2.947 2.834 ( -3.514 -3.514 -2.433) 5.533 2.862 ( -1.758 -1.758 -4.767) 5.376 2.941 ( -1.438 -1.438 -3.642) 4.171 3.109 ( -3.778 -3.778 -2.768) 6.018 3.169 ( -0.626 -0.626 -3.677) 3.782 3.216 ( -0.823 -0.823 -0.834) 1.432 3.228 ( -1.958 -1.958 -6.176) 6.768 3.319 ( -1.105 -1.105 -2.159) 2.665 3.423 ( 1.425 1.425 -4.734) 5.145 3.489 ( -1.181 -1.181 -2.403) 2.926 3.752 ( 0.589 0.589 4.221) 4.302 3.758 ( 2.146 2.146 4.046) 5.058 3.883 ( 1.630 1.630 1.676) 2.849 3.891 ( 0.940 0.940 2.070) 2.460 3.936 ( 1.292 1.292 0.217) 1.840 3.988 ( 0.609 0.609 4.183) 4.270 4.028 ( 1.436 1.436 2.239) 3.022 4.305 ( -4.040 -4.040 -2.347) 6.177 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 1.358 1.363 0.035) 1.925 0.908 ( -0.237 1.079 1.874) 2.175 1.076 ( 7.658 4.299 2.844) 9.231 1.192 ( 2.163 -1.439 -0.962) 2.770 1.239 ( 1.503 -0.679 -1.034) 1.946 1.317 ( -3.684 0.399 2.101) 4.259 1.518 ( 2.861 0.203 0.808) 2.980 1.590 ( -0.293 2.947 1.799) 3.465 1.679 ( 5.215 -0.598 -0.542) 5.277 1.732 ( 0.837 -0.381 -0.002) 0.919 1.840 ( -2.541 1.464 0.652) 3.004 1.946 ( 2.873 -3.392 -3.001) 5.363 2.092 ( 2.570 5.173 5.378) 7.893 2.119 ( -1.418 1.865 5.984) 6.426 2.190 ( 1.119 0.282 0.582) 1.292 2.219 ( 0.775 0.956 2.267) 2.580 2.277 ( 2.043 -0.229 0.831) 2.218 2.348 ( 2.063 -0.258 -2.255) 3.067 2.431 ( 0.989 0.630 1.269) 1.727 2.462 ( 2.316 5.394 -2.879) 6.538 2.546 ( -1.622 -1.987 0.203) 2.573 2.593 ( -1.361 -2.479 -3.438) 4.451 2.656 ( 0.127 -3.671 0.876) 3.776 2.718 ( -0.581 -1.570 -4.143) 4.469 2.769 ( -5.466 -1.552 1.181) 5.803 2.807 ( -5.695 -0.202 -2.421) 6.191 2.914 ( -2.583 0.506 0.421) 2.665 3.017 ( -1.307 -3.422 -3.629) 5.157 3.065 ( -4.030 -1.289 -0.930) 4.332 3.131 ( -3.370 -1.828 -4.080) 5.598 3.257 ( 0.283 2.092 4.157) 4.662 3.334 ( 1.444 -0.229 1.489) 2.087 3.366 ( -0.125 -0.032 -3.039) 3.042 3.436 ( -1.796 0.210 -3.557) 3.990 3.818 ( 4.280 0.590 2.269) 4.880 3.830 ( 3.285 1.522 1.796) 4.041 3.907 ( 2.083 -0.079 -0.080) 2.086 3.927 ( 1.035 1.361 0.735) 1.861 3.949 ( 0.466 -0.585 0.349) 0.825 4.035 ( 1.370 0.213 1.231) 1.854 4.091 ( -1.009 2.761 2.687) 3.982 4.197 ( -2.726 -4.236 -3.178) 5.956 ======================= Grid point 69 (19/40) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 14.639 0.000 0.000) 14.639 0.487 ( 15.052 0.000 0.000) 15.052 0.801 ( 0.995 0.000 0.000) 0.995 1.061 ( 29.440 0.000 0.000) 29.440 1.212 ( -5.177 -0.000 -0.000) 5.177 1.308 ( -0.714 -0.000 -0.000) 0.714 1.363 ( -0.092 -0.000 -0.000) 0.092 1.378 ( -1.459 -0.000 -0.000) 1.459 1.518 ( 6.185 0.000 0.000) 6.185 1.635 ( -6.243 -0.000 -0.000) 6.243 1.841 ( -2.759 -0.000 -0.000) 2.759 1.887 ( 0.573 0.000 0.000) 0.573 2.058 ( -3.020 -0.000 -0.000) 3.020 2.076 ( -3.029 -0.000 -0.000) 3.029 2.167 ( -1.596 -0.000 -0.000) 1.596 2.185 ( -4.264 -0.000 -0.000) 4.264 2.248 ( 2.908 0.000 0.000) 2.908 2.309 ( 2.877 0.000 0.000) 2.877 2.396 ( 8.740 0.000 0.000) 8.740 2.446 ( 1.286 0.000 0.000) 1.286 2.556 ( -5.028 -0.000 -0.000) 5.028 2.583 ( 1.288 0.000 0.000) 1.288 2.769 ( -5.215 -0.000 -0.000) 5.215 2.773 ( 0.088 0.000 0.000) 0.088 2.957 ( 2.736 0.000 0.000) 2.736 3.075 ( 1.244 0.000 0.000) 1.244 3.106 ( -1.749 -0.000 -0.000) 1.749 3.168 ( -4.941 -0.000 -0.000) 4.941 3.232 ( -0.428 -0.000 -0.000) 0.428 3.353 ( -1.091 -0.000 -0.000) 1.091 3.408 ( -1.953 -0.000 -0.000) 1.953 3.421 ( -1.396 -0.000 -0.000) 1.396 3.484 ( -0.091 -0.000 -0.000) 0.091 3.580 ( -0.076 -0.000 -0.000) 0.076 3.651 ( -3.021 -0.000 -0.000) 3.021 3.719 ( -1.640 -0.000 -0.000) 1.640 3.751 ( 2.362 0.000 0.000) 2.362 3.818 ( 3.843 0.000 0.000) 3.843 3.827 ( -2.262 -0.000 -0.000) 2.262 3.871 ( 0.729 0.000 0.000) 0.729 3.935 ( 1.887 0.000 0.000) 1.887 4.380 ( -4.293 -0.000 -0.000) 4.293 ======================= Grid point 72 (20/40) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 2.106 2.106 0.029) 2.979 0.898 ( -2.301 -2.301 0.026) 3.255 1.181 ( 2.927 2.927 0.348) 4.154 1.206 ( 1.321 1.321 -1.428) 2.352 1.244 ( 0.635 0.635 -0.066) 0.901 1.284 ( -3.081 -3.081 0.962) 4.462 1.539 ( 2.220 2.220 -2.957) 4.313 1.612 ( -0.258 -0.258 -3.587) 3.606 1.689 ( 1.431 1.431 2.834) 3.483 1.747 ( -1.561 -1.561 0.307) 2.228 1.890 ( 5.801 5.801 1.431) 8.328 1.937 ( 2.922 2.922 -3.768) 5.592 2.066 ( -1.974 -1.974 -1.091) 2.998 2.100 ( -4.431 -4.431 -0.586) 6.294 2.241 ( -0.070 -0.070 -0.968) 0.973 2.242 ( 0.141 0.141 -1.050) 1.069 2.337 ( 0.785 0.785 -3.579) 3.747 2.355 ( 0.676 0.676 -0.381) 1.029 2.467 ( 4.340 4.340 -1.469) 6.311 2.515 ( 0.611 0.611 0.205) 0.888 2.520 ( -0.635 -0.635 4.994) 5.074 2.563 ( -0.036 -0.036 2.413) 2.414 2.639 ( -2.368 -2.368 0.826) 3.449 2.645 ( -1.348 -1.348 -0.978) 2.143 2.735 ( -1.691 -1.691 0.816) 2.527 2.756 ( -2.125 -2.125 2.325) 3.800 2.915 ( -0.145 -0.145 -0.362) 0.416 2.960 ( -2.825 -2.825 -3.949) 5.617 3.011 ( 1.265 1.265 6.945) 7.171 3.093 ( -3.434 -3.434 7.314) 8.780 3.290 ( 1.321 1.321 -6.459) 6.724 3.319 ( -0.637 -0.637 -5.556) 5.629 3.373 ( 2.315 2.315 6.098) 6.921 3.433 ( -1.619 -1.619 5.534) 5.989 3.862 ( 1.566 1.566 -2.347) 3.227 3.876 ( 0.655 0.655 -2.602) 2.762 3.929 ( 2.358 2.358 -0.967) 3.472 3.934 ( 0.277 0.277 -1.091) 1.159 3.950 ( 0.215 0.215 -0.231) 0.382 4.034 ( -3.094 -3.094 -0.204) 4.381 4.117 ( 1.424 1.424 1.032) 2.262 4.135 ( 0.091 0.091 -1.146) 1.153 ======================= Grid point 75 (21/40) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 2.139 -2.139 -0.023) 3.025 0.874 ( -0.163 0.163 -1.427) 1.446 1.141 ( 4.568 -4.568 -1.506) 6.633 1.202 ( 0.000 -0.000 -2.803) 2.803 1.261 ( -0.400 0.400 0.783) 0.966 1.268 ( 0.134 -0.134 0.878) 0.898 1.513 ( -0.874 0.874 -4.692) 4.852 1.517 ( -0.180 0.180 -4.388) 4.395 1.748 ( 0.384 -0.384 0.631) 0.833 1.758 ( 0.792 -0.792 1.784) 2.107 1.836 ( 5.545 -5.545 -1.926) 8.074 1.969 ( -0.931 0.931 -2.495) 2.822 2.044 ( -1.274 1.274 -2.062) 2.739 2.068 ( 3.387 -3.387 -0.724) 4.844 2.165 ( -0.320 0.320 -2.510) 2.551 2.212 ( 0.880 -0.880 -1.204) 1.731 2.270 ( 0.811 -0.811 -1.530) 1.912 2.323 ( 0.245 -0.245 -2.976) 2.996 2.487 ( -0.376 0.376 0.864) 1.015 2.511 ( -1.336 1.336 -0.542) 1.965 2.560 ( 1.658 -1.658 1.377) 2.718 2.611 ( -0.932 0.932 0.470) 1.399 2.618 ( 2.499 -2.499 0.317) 3.549 2.705 ( -4.279 4.279 2.560) 6.571 2.725 ( -1.667 1.667 -1.878) 3.014 2.787 ( -3.847 3.847 1.694) 5.699 2.960 ( 0.797 -0.797 8.339) 8.414 2.992 ( -2.525 2.525 6.165) 7.124 3.162 ( 0.812 -0.812 6.077) 6.185 3.194 ( -0.855 0.855 5.674) 5.801 3.212 ( 0.418 -0.418 0.828) 1.017 3.257 ( -2.421 2.421 -1.475) 3.728 3.469 ( 1.382 -1.382 4.541) 4.944 3.490 ( 0.151 -0.151 4.068) 4.073 3.776 ( 1.246 -1.246 -7.861) 8.056 3.800 ( 0.318 -0.318 -6.859) 6.874 3.907 ( 0.261 -0.261 -2.290) 2.320 3.911 ( 0.212 -0.212 -1.850) 1.874 3.963 ( 0.710 -0.710 -0.752) 1.254 3.985 ( -0.623 0.623 -3.025) 3.151 4.100 ( 3.028 -3.028 0.209) 4.288 4.195 ( -3.366 3.366 2.330) 5.300 ======================= Grid point 77 (22/40) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 11.068 -3.576 0.000) 11.631 0.786 ( 10.278 -14.412 0.000) 17.701 0.817 ( 2.640 0.598 0.000) 2.707 1.130 ( -4.935 -0.221 -0.000) 4.939 1.280 ( 0.822 -0.424 0.000) 0.925 1.312 ( 1.101 -0.022 0.000) 1.102 1.379 ( 1.009 -1.659 0.000) 1.942 1.455 ( 1.881 -0.265 0.000) 1.899 1.545 ( -0.437 -1.098 0.000) 1.182 1.729 ( 16.824 -1.417 0.000) 16.883 1.810 ( 1.843 -0.752 0.000) 1.990 1.862 ( -1.891 2.705 -0.000) 3.300 1.985 ( -4.600 -1.434 -0.000) 4.819 2.056 ( -3.724 -2.219 -0.000) 4.335 2.112 ( -4.169 -1.946 -0.000) 4.601 2.153 ( -1.648 -0.701 -0.000) 1.791 2.274 ( -0.022 0.779 -0.000) 0.779 2.333 ( -0.236 1.070 -0.000) 1.095 2.465 ( -0.428 -2.959 0.000) 2.989 2.512 ( 1.200 0.092 0.000) 1.203 2.546 ( 4.564 -1.181 0.000) 4.715 2.583 ( 1.668 3.206 -0.000) 3.613 2.670 ( -5.142 1.415 -0.000) 5.333 2.795 ( 3.049 0.936 0.000) 3.190 2.959 ( 0.446 3.270 -0.000) 3.300 2.985 ( -0.100 7.753 -0.000) 7.754 3.059 ( -0.588 3.987 -0.000) 4.030 3.161 ( -0.261 -2.656 0.000) 2.669 3.201 ( -2.577 2.300 -0.000) 3.454 3.328 ( -0.163 -1.536 0.000) 1.544 3.397 ( -1.714 -0.236 -0.000) 1.730 3.448 ( -0.995 -4.279 0.000) 4.393 3.457 ( -1.190 2.018 -0.000) 2.343 3.567 ( 0.036 1.376 -0.000) 1.377 3.583 ( -2.967 3.312 -0.000) 4.447 3.647 ( -3.406 1.704 -0.000) 3.808 3.789 ( 2.268 -1.801 0.000) 2.896 3.846 ( 0.113 -2.798 0.000) 2.800 3.876 ( 3.657 1.033 0.000) 3.800 3.925 ( 0.869 -4.934 0.000) 5.010 3.955 ( -0.061 -1.253 0.000) 1.254 4.299 ( -6.061 0.461 -0.000) 6.079 ======================= Grid point 78 (23/40) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 12.550 0.000 4.049) 13.187 0.746 ( 8.542 -0.000 5.309) 10.057 0.832 ( 4.043 0.000 1.226) 4.225 1.144 ( -4.915 -0.000 2.258) 5.409 1.248 ( -0.729 0.000 -2.993) 3.080 1.323 ( 2.316 0.000 0.748) 2.433 1.394 ( -0.209 -0.000 3.241) 3.248 1.462 ( 6.869 0.000 1.511) 7.034 1.562 ( -5.724 -0.000 3.196) 6.556 1.736 ( 15.928 0.000 2.521) 16.126 1.808 ( 1.908 0.000 0.253) 1.924 1.891 ( -2.906 -0.000 1.189) 3.140 1.941 ( -2.269 0.000 -3.380) 4.071 2.063 ( -3.633 -0.000 1.390) 3.890 2.113 ( -6.688 -0.000 2.739) 7.227 2.154 ( -0.191 -0.000 0.792) 0.814 2.275 ( 0.471 0.000 -0.365) 0.596 2.341 ( 0.859 0.000 0.144) 0.871 2.471 ( -0.272 -0.000 3.692) 3.702 2.488 ( 3.666 0.000 -3.388) 4.992 2.522 ( 2.931 0.000 -1.405) 3.250 2.603 ( 1.724 0.000 -1.144) 2.069 2.687 ( -3.144 -0.000 1.127) 3.340 2.826 ( 0.916 -0.000 2.850) 2.993 2.923 ( -1.368 0.000 -6.744) 6.881 3.052 ( -4.203 -0.000 -0.376) 4.220 3.076 ( 1.907 0.000 -1.942) 2.722 3.120 ( 1.094 0.000 -3.232) 3.412 3.192 ( -0.745 0.000 -4.680) 4.738 3.257 ( -0.638 0.000 -8.560) 8.584 3.347 ( -1.809 0.000 -4.467) 4.819 3.376 ( -0.839 0.000 -0.501) 0.977 3.452 ( -1.475 0.000 -1.491) 2.098 3.554 ( -1.109 -0.000 -0.233) 1.133 3.653 ( 1.182 -0.000 2.845) 3.081 3.730 ( -1.213 -0.000 0.753) 1.428 3.773 ( -3.557 -0.000 1.127) 3.731 3.847 ( 1.500 -0.000 5.354) 5.561 3.888 ( 2.131 -0.000 1.135) 2.415 3.917 ( 0.089 -0.000 4.038) 4.039 3.979 ( 1.520 -0.000 3.393) 3.718 4.297 ( -6.354 -0.000 -0.618) 6.384 ======================= Grid point 85 (24/40) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 3.185 -0.209 0.000) 3.192 0.867 ( 2.893 0.034 0.000) 2.893 1.073 ( 2.782 -6.770 0.000) 7.319 1.104 ( -0.526 -2.554 0.000) 2.607 1.289 ( 0.431 -0.432 0.000) 0.610 1.318 ( 0.285 1.834 -0.000) 1.856 1.395 ( 0.067 -0.692 0.000) 0.695 1.434 ( -1.045 -0.975 -0.000) 1.429 1.599 ( -1.827 -6.216 0.000) 6.479 1.717 ( -8.429 1.672 -0.000) 8.594 1.880 ( 7.380 -3.259 0.000) 8.068 1.926 ( -2.930 -2.015 -0.000) 3.556 1.950 ( -2.964 -2.602 -0.000) 3.944 2.099 ( -3.630 3.849 -0.000) 5.291 2.169 ( 0.125 -5.839 0.000) 5.840 2.203 ( 9.951 -1.141 0.000) 10.016 2.235 ( 1.123 -1.503 0.000) 1.876 2.290 ( 1.779 -0.880 0.000) 1.985 2.405 ( -8.312 2.703 -0.000) 8.741 2.474 ( -1.744 3.696 -0.000) 4.087 2.588 ( 2.051 0.764 0.000) 2.189 2.610 ( 0.831 1.146 -0.000) 1.416 2.667 ( 6.239 -1.776 0.000) 6.487 2.827 ( 2.981 8.344 -0.000) 8.860 2.827 ( 2.729 6.869 -0.000) 7.391 2.892 ( 1.724 7.706 -0.000) 7.896 3.051 ( 1.866 -1.810 0.000) 2.600 3.122 ( -3.843 1.375 -0.000) 4.081 3.229 ( 1.578 -5.318 0.000) 5.547 3.338 ( -2.826 1.263 -0.000) 3.096 3.375 ( -1.129 -0.661 -0.000) 1.308 3.398 ( -1.707 1.444 -0.000) 2.236 3.472 ( -0.599 -1.124 0.000) 1.274 3.494 ( -1.679 1.159 -0.000) 2.041 3.576 ( 1.151 -0.555 0.000) 1.278 3.604 ( -1.875 0.005 -0.000) 1.875 3.856 ( 2.781 -1.389 0.000) 3.108 3.885 ( 1.186 -0.464 0.000) 1.274 3.896 ( 1.328 0.643 0.000) 1.475 3.931 ( -2.334 0.015 -0.000) 2.334 4.055 ( 0.977 -8.002 0.000) 8.061 4.187 ( -7.384 1.007 -0.000) 7.453 ======================= Grid point 86 (25/40) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 2.695 0.041 -1.679) 3.176 0.904 ( 5.681 -0.395 2.801) 6.347 0.948 ( 7.637 -8.385 2.088) 11.533 1.102 ( -1.229 -1.029 2.983) 3.386 1.245 ( -0.826 -1.505 -3.885) 4.247 1.345 ( 2.312 1.088 2.000) 3.245 1.409 ( -1.735 -1.641 2.572) 3.510 1.453 ( -2.243 -0.333 4.340) 4.897 1.549 ( -2.112 -2.996 2.274) 4.314 1.755 ( -4.652 2.475 -2.815) 5.974 1.828 ( 1.627 -0.004 -0.436) 1.684 1.880 ( -4.561 -1.449 -1.515) 5.020 1.964 ( -2.148 -1.066 4.089) 4.740 2.054 ( -3.664 -6.337 1.845) 7.549 2.149 ( 4.238 0.077 0.736) 4.302 2.195 ( 12.096 -0.944 1.018) 12.175 2.250 ( -1.321 1.555 0.755) 2.175 2.305 ( -2.241 0.022 2.833) 3.612 2.448 ( -4.158 0.977 0.428) 4.293 2.512 ( -0.106 1.911 0.321) 1.940 2.588 ( 4.569 0.274 -2.184) 5.071 2.634 ( 3.413 -0.752 -0.876) 3.603 2.658 ( 2.839 2.878 0.117) 4.045 2.850 ( 3.296 1.091 -1.825) 3.923 2.896 ( -1.237 1.103 -6.039) 6.263 2.982 ( -0.732 3.587 -0.921) 3.775 3.040 ( 0.019 3.794 -1.767) 4.185 3.123 ( 1.238 2.725 -2.881) 4.155 3.181 ( 0.902 2.031 -1.441) 2.648 3.261 ( -1.180 -0.107 -8.564) 8.645 3.316 ( -0.903 0.105 -4.216) 4.313 3.370 ( -0.516 -0.833 -3.251) 3.395 3.420 ( -1.369 0.463 -2.055) 2.513 3.560 ( -1.759 1.332 0.512) 2.265 3.619 ( -1.572 -0.603 4.680) 4.974 3.679 ( -0.896 -1.202 7.652) 7.797 3.815 ( -1.868 -4.304 1.235) 4.851 3.883 ( 2.174 -0.681 0.655) 2.370 3.909 ( 0.863 0.198 0.055) 0.887 3.943 ( -0.897 -4.924 2.561) 5.623 3.998 ( 2.141 0.936 4.918) 5.445 4.190 ( -7.476 0.446 -0.765) 7.528 ======================= Grid point 87 (26/40) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.040 0.000 -0.883) 0.884 0.896 ( 7.594 0.000 2.871) 8.119 0.957 ( 4.742 0.000 1.113) 4.871 1.152 ( -0.745 -0.000 1.575) 1.742 1.157 ( -2.102 0.000 -2.645) 3.379 1.395 ( 2.297 -0.000 1.551) 2.772 1.432 ( -1.451 -0.000 3.842) 4.107 1.527 ( -0.690 -0.000 6.243) 6.281 1.583 ( -0.110 -0.000 3.813) 3.815 1.712 ( -4.604 0.000 -3.419) 5.735 1.809 ( -3.320 0.000 -1.959) 3.855 1.885 ( -0.386 -0.000 1.785) 1.826 2.015 ( -5.718 -0.000 3.252) 6.578 2.051 ( -2.008 -0.000 4.001) 4.476 2.168 ( 2.837 -0.000 2.145) 3.557 2.205 ( 8.595 0.000 2.172) 8.865 2.276 ( 2.992 0.000 -0.459) 3.027 2.359 ( -0.110 -0.000 4.294) 4.296 2.449 ( -0.488 0.000 -5.499) 5.521 2.486 ( -1.775 0.000 -0.949) 2.012 2.577 ( 6.525 0.000 -0.996) 6.600 2.587 ( -0.220 0.000 -3.174) 3.182 2.668 ( -2.803 0.000 -1.690) 3.273 2.797 ( 1.199 0.000 -4.622) 4.775 2.826 ( 0.258 0.000 -2.653) 2.666 3.024 ( -0.852 0.000 -3.469) 3.572 3.046 ( -0.679 -0.000 0.445) 0.812 3.073 ( 2.038 0.000 -3.274) 3.856 3.103 ( 1.835 0.000 -6.477) 6.732 3.191 ( 2.165 0.000 -1.880) 2.868 3.276 ( -0.667 0.000 -2.101) 2.205 3.372 ( 0.821 0.000 -2.018) 2.179 3.412 ( -1.856 -0.000 0.520) 1.927 3.539 ( -1.198 -0.000 -0.424) 1.271 3.663 ( -1.848 -0.000 -0.509) 1.917 3.735 ( 0.073 0.000 -1.165) 1.168 3.774 ( -0.821 -0.000 5.892) 5.948 3.901 ( -2.156 -0.000 1.178) 2.457 3.930 ( 1.062 -0.000 1.569) 1.895 3.966 ( -0.453 -0.000 3.620) 3.648 4.097 ( 3.413 -0.000 6.477) 7.321 4.183 ( -6.841 -0.000 -0.818) 6.890 ======================= Grid point 92 (27/40) ======================= q-point: ( 0.57 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.677 0.677 -3.112) 3.256 0.940 ( 2.378 2.378 2.481) 4.179 1.102 ( -1.460 -1.460 1.237) 2.407 1.105 ( -1.172 -1.172 2.052) 2.638 1.248 ( -1.559 -1.559 -3.723) 4.327 1.348 ( 1.181 1.181 3.378) 3.769 1.424 ( 0.179 0.179 2.454) 2.467 1.446 ( -1.847 -1.847 2.142) 3.378 1.602 ( -3.603 -3.603 3.210) 6.022 1.614 ( -3.028 -3.028 3.310) 5.412 1.826 ( -2.859 -2.859 -3.870) 5.597 1.852 ( -3.469 -3.469 -2.566) 5.537 2.059 ( 3.000 3.000 1.789) 4.605 2.066 ( 0.135 0.135 3.197) 3.203 2.114 ( -5.595 -5.595 -0.101) 7.913 2.190 ( -3.768 -3.768 2.338) 5.820 2.280 ( 0.730 0.730 0.735) 1.267 2.319 ( -1.196 -1.196 2.149) 2.735 2.478 ( 4.202 4.202 1.552) 6.142 2.478 ( 4.191 4.191 1.340) 6.077 2.594 ( 2.403 2.403 -1.967) 3.926 2.633 ( 2.099 2.099 -0.206) 2.976 2.746 ( 3.507 3.507 -4.383) 6.619 2.805 ( 1.846 1.846 0.075) 2.611 2.910 ( 4.208 4.208 -4.991) 7.766 2.914 ( 3.981 3.981 -3.383) 6.568 3.055 ( -0.740 -0.740 0.193) 1.065 3.069 ( 1.779 1.779 -2.050) 3.246 3.204 ( 0.207 0.207 -1.306) 1.339 3.208 ( 0.771 0.771 -8.541) 8.610 3.314 ( 0.321 0.321 -6.141) 6.158 3.377 ( 0.027 0.027 -3.469) 3.469 3.415 ( -2.522 -2.522 -2.776) 4.519 3.504 ( -0.068 -0.068 2.519) 2.521 3.643 ( -0.663 -0.663 7.543) 7.602 3.680 ( -1.963 -1.963 7.682) 8.168 3.834 ( -1.973 -1.973 -1.175) 3.027 3.887 ( -1.597 -1.597 0.588) 2.333 3.927 ( 1.190 1.190 0.992) 1.954 3.986 ( 0.612 0.612 5.655) 5.721 4.054 ( -3.148 -3.148 -0.527) 4.482 4.076 ( -2.922 -2.922 0.379) 4.150 ======================= Grid point 94 (28/40) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.376 0.170 -2.708) 2.739 0.974 ( 1.740 0.616 -1.562) 2.418 1.042 ( 0.915 -4.735 -1.946) 5.200 1.144 ( 0.543 0.263 2.631) 2.699 1.180 ( 0.457 -1.773 -0.931) 2.054 1.382 ( -5.182 -4.348 1.461) 6.921 1.434 ( 3.242 2.299 2.530) 4.711 1.505 ( -1.701 1.574 4.170) 4.771 1.610 ( 0.688 -3.962 6.966) 8.044 1.664 ( -1.340 -0.369 1.653) 2.160 1.769 ( -4.057 -0.702 -1.791) 4.490 1.819 ( -4.694 3.117 2.415) 6.131 1.993 ( -2.364 -6.894 1.714) 7.487 2.057 ( -2.891 -4.301 1.485) 5.391 2.159 ( -1.946 -0.247 4.108) 4.553 2.214 ( 0.006 1.797 0.862) 1.993 2.310 ( 0.696 0.362 1.036) 1.300 2.370 ( -1.925 3.307 -0.451) 3.853 2.482 ( 2.331 -0.276 -2.961) 3.778 2.509 ( 2.648 -1.279 0.176) 2.946 2.558 ( 2.834 0.110 -6.005) 6.641 2.619 ( -0.795 0.913 -6.935) 7.040 2.718 ( 6.797 0.523 -0.920) 6.879 2.799 ( 1.705 3.304 -2.038) 4.240 2.866 ( 4.904 -0.312 -0.414) 4.931 2.962 ( 0.070 5.049 -1.768) 5.351 3.044 ( -0.130 0.039 -2.617) 2.621 3.091 ( 3.391 1.984 -3.839) 5.493 3.129 ( 1.871 2.953 -3.521) 4.962 3.216 ( 3.810 2.744 -0.822) 4.767 3.267 ( -0.391 0.021 -2.130) 2.166 3.350 ( 0.616 2.793 0.082) 2.861 3.361 ( -1.339 1.272 -2.772) 3.331 3.511 ( -2.566 0.055 -1.737) 3.099 3.670 ( -0.651 -5.989 3.571) 7.003 3.749 ( -4.001 -0.628 4.331) 5.929 3.820 ( 0.806 -5.138 1.657) 5.459 3.868 ( -2.414 -0.870 0.966) 2.742 3.924 ( -1.316 -1.366 0.700) 2.022 3.970 ( -2.676 -1.596 1.532) 3.472 4.084 ( -3.474 0.755 0.685) 3.620 4.139 ( 3.263 2.016 6.991) 7.974 ======================= Grid point 95 (29/40) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -1.718 0.000 -1.238) 2.118 0.907 ( -3.980 0.000 -8.414) 9.308 0.939 ( -1.045 0.000 -4.208) 4.336 1.154 ( 3.712 -0.000 2.488) 4.469 1.213 ( 1.171 -0.000 2.870) 3.100 1.381 ( -5.567 -0.000 1.744) 5.834 1.448 ( 1.905 0.000 -3.805) 4.255 1.589 ( 0.955 -0.000 3.374) 3.507 1.610 ( -0.239 0.000 -0.344) 0.419 1.740 ( 2.314 -0.000 5.128) 5.626 1.771 ( -0.624 -0.000 5.207) 5.245 1.922 ( -2.288 -0.000 3.783) 4.421 1.966 ( -5.421 -0.000 2.582) 6.005 2.038 ( -5.216 -0.000 2.361) 5.725 2.133 ( -5.665 0.000 -12.006) 13.275 2.213 ( -1.757 -0.000 0.432) 1.810 2.314 ( 1.856 0.000 0.441) 1.908 2.332 ( 0.667 0.000 -3.933) 3.989 2.409 ( -0.570 0.000 -8.279) 8.298 2.488 ( -1.027 -0.000 3.879) 4.012 2.548 ( 0.386 0.000 -0.092) 0.397 2.589 ( 1.355 -0.000 4.432) 4.635 2.702 ( 7.374 0.000 -2.570) 7.809 2.817 ( 4.853 0.000 -5.848) 7.599 2.837 ( 3.902 -0.000 1.802) 4.298 2.951 ( 0.209 0.000 -0.635) 0.668 3.059 ( 2.752 0.000 -3.990) 4.847 3.086 ( 4.466 0.000 -1.644) 4.759 3.113 ( -1.468 -0.000 6.962) 7.115 3.193 ( 3.081 0.000 -2.537) 3.991 3.276 ( 1.430 -0.000 0.767) 1.623 3.308 ( 0.002 0.000 -4.803) 4.803 3.422 ( -0.332 -0.000 0.660) 0.739 3.511 ( -1.406 -0.000 1.099) 1.785 3.644 ( -1.908 -0.000 1.796) 2.620 3.722 ( 0.901 0.000 -1.726) 1.947 3.824 ( -3.960 -0.000 2.750) 4.822 3.886 ( -0.347 -0.000 1.391) 1.433 3.924 ( -2.588 -0.000 -0.205) 2.596 3.990 ( -3.301 -0.000 1.684) 3.705 4.091 ( -1.870 -0.000 -0.762) 2.020 4.259 ( 4.320 -0.000 6.396) 7.718 ======================= Grid point 101 (30/40) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -0.397 -0.397 -1.716) 1.806 0.891 ( -2.604 -2.604 -8.061) 8.862 0.912 ( -4.388 -4.388 -8.755) 10.731 1.205 ( 0.353 0.353 2.046) 2.106 1.210 ( 0.435 0.435 2.761) 2.829 1.328 ( -1.791 -1.791 1.035) 2.736 1.503 ( 3.014 3.014 -0.738) 4.325 1.541 ( 1.458 1.458 0.586) 2.143 1.694 ( 0.803 0.803 2.925) 3.138 1.702 ( -0.578 -0.578 0.921) 1.231 1.805 ( -1.306 -1.306 9.104) 9.289 1.815 ( -1.013 -1.013 6.178) 6.342 1.971 ( -4.510 -4.510 3.242) 7.155 2.000 ( -5.866 -5.866 2.370) 8.627 2.086 ( -3.471 -3.471 -13.761) 14.610 2.201 ( 0.919 0.919 -2.301) 2.642 2.317 ( 1.496 1.496 -2.244) 3.083 2.336 ( 0.478 0.478 -1.078) 1.272 2.411 ( -2.363 -2.363 -8.208) 8.862 2.481 ( 2.026 2.026 1.599) 3.281 2.521 ( -0.461 -0.461 4.651) 4.696 2.620 ( -0.134 -0.134 1.731) 1.742 2.777 ( 3.504 3.504 -4.249) 6.528 2.865 ( 3.744 3.744 0.466) 5.315 2.872 ( 1.547 1.547 -7.912) 8.209 2.939 ( 2.453 2.453 1.525) 3.790 3.076 ( 1.444 1.444 4.086) 4.568 3.098 ( -0.006 -0.006 -2.705) 2.705 3.118 ( 1.524 1.524 -0.704) 2.268 3.245 ( 3.137 3.137 -0.881) 4.523 3.284 ( 2.442 2.442 0.562) 3.499 3.344 ( 2.760 2.760 -0.430) 3.927 3.349 ( 1.816 1.816 -1.924) 3.210 3.482 ( 0.051 0.051 1.780) 1.782 3.690 ( -3.518 -3.518 1.874) 5.316 3.725 ( -3.315 -3.315 1.531) 4.931 3.782 ( -4.702 -4.702 -1.033) 6.730 3.886 ( -1.369 -1.369 -0.368) 1.971 3.904 ( -0.385 -0.385 2.060) 2.131 3.937 ( -2.698 -2.698 2.327) 4.469 4.087 ( 0.974 0.974 -0.325) 1.415 4.292 ( 2.625 2.625 6.906) 7.840 ======================= Grid point 102 (31/40) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -3.674 0.000 -12.025) 12.574 0.732 ( -7.127 0.000 -7.302) 10.203 0.755 ( -3.249 0.000 -3.016) 4.433 1.235 ( 1.390 -0.000 2.171) 2.577 1.251 ( -0.070 -0.000 1.088) 1.091 1.293 ( -3.668 0.000 -7.240) 8.117 1.462 ( 7.742 0.000 -4.536) 8.972 1.556 ( 0.098 0.000 -4.395) 4.396 1.683 ( 0.533 -0.000 1.684) 1.766 1.780 ( -1.507 -0.000 2.957) 3.319 1.808 ( 0.817 0.000 -7.266) 7.312 1.886 ( -0.816 -0.000 3.064) 3.171 1.949 ( -5.061 -0.000 3.807) 6.333 1.993 ( -1.263 -0.000 4.286) 4.469 2.014 ( -4.165 -0.000 5.039) 6.538 2.116 ( -2.923 0.000 -6.766) 7.370 2.289 ( 0.441 0.000 -2.598) 2.635 2.305 ( -1.166 0.000 -2.729) 2.968 2.355 ( -0.580 -0.000 1.597) 1.700 2.547 ( 2.888 -0.000 1.208) 3.131 2.610 ( 1.377 -0.000 5.519) 5.688 2.652 ( -1.831 -0.000 3.228) 3.711 2.704 ( 2.084 0.000 -4.241) 4.726 2.799 ( 3.221 0.000 -4.178) 5.275 2.875 ( 0.046 0.000 -1.350) 1.351 2.977 ( 3.383 0.000 -1.948) 3.904 3.040 ( -2.514 0.000 -2.980) 3.899 3.092 ( -0.740 -0.000 3.590) 3.665 3.228 ( 2.609 -0.000 6.822) 7.304 3.284 ( 4.997 0.000 -0.949) 5.086 3.302 ( 8.027 0.000 2.862) 8.522 3.331 ( 3.618 0.000 0.067) 3.619 3.414 ( -0.438 -0.000 0.661) 0.793 3.538 ( 0.546 -0.000 2.120) 2.189 3.648 ( -1.491 -0.000 2.071) 2.552 3.690 ( -2.022 0.000 -2.072) 2.895 3.753 ( -8.311 -0.000 1.720) 8.487 3.867 ( -1.887 0.000 -0.913) 2.096 3.915 ( 0.508 -0.000 0.317) 0.599 3.945 ( -3.273 -0.000 0.155) 3.277 4.072 ( 1.054 0.000 -2.765) 2.959 4.405 ( 3.482 -0.000 5.111) 6.185 ======================= Grid point 109 (32/40) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 0.000 -14.340) 14.340 0.447 ( 0.000 0.000 -14.340) 14.340 0.759 ( -0.000 -0.000 1.526) 1.526 0.945 ( 0.000 0.000 -27.520) 27.520 1.288 ( -0.000 -0.000 2.144) 2.144 1.288 ( -0.000 -0.000 2.144) 2.144 1.489 ( 0.000 0.000 -3.962) 3.962 1.489 ( 0.000 0.000 -3.962) 3.962 1.655 ( -0.000 -0.000 0.994) 0.994 1.826 ( -0.000 -0.000 0.261) 0.261 1.878 ( 0.000 0.000 -1.107) 1.107 1.878 ( 0.000 0.000 -1.107) 1.107 1.900 ( -0.000 -0.000 6.541) 6.541 2.013 ( 0.000 0.000 -0.672) 0.672 2.063 ( -0.000 -0.000 4.208) 4.208 2.063 ( -0.000 -0.000 4.208) 4.208 2.269 ( 0.000 0.000 -0.587) 0.587 2.269 ( 0.000 0.000 -0.587) 0.587 2.343 ( 0.000 0.000 -2.173) 2.173 2.514 ( 0.000 0.000 -7.948) 7.948 2.623 ( 0.000 0.000 -4.023) 4.023 2.740 ( -0.000 -0.000 7.007) 7.007 2.740 ( -0.000 -0.000 7.007) 7.007 2.773 ( 0.000 0.000 -2.537) 2.537 2.850 ( 0.000 0.000 -0.854) 0.854 2.980 ( 0.000 0.000 -0.352) 0.352 2.980 ( 0.000 0.000 -0.352) 0.352 3.151 ( -0.000 -0.000 4.089) 4.089 3.345 ( -0.000 -0.000 3.124) 3.124 3.358 ( -0.000 -0.000 5.980) 5.980 3.361 ( 0.000 0.000 -0.846) 0.846 3.361 ( 0.000 0.000 -0.846) 0.846 3.501 ( -0.000 -0.000 3.084) 3.084 3.567 ( -0.000 -0.000 0.785) 0.785 3.657 ( -0.000 -0.000 0.017) 0.017 3.666 ( -0.000 -0.000 2.072) 2.072 3.666 ( -0.000 -0.000 2.072) 2.072 3.848 ( 0.000 0.000 -0.236) 0.236 3.905 ( 0.000 0.000 -2.050) 2.050 3.905 ( 0.000 0.000 -2.050) 2.050 4.023 ( 0.000 0.000 -4.712) 4.712 4.502 ( -0.000 -0.000 3.567) 3.567 ======================= Grid point 135 (33/40) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 9.580 0.000 0.000) 9.580 0.856 ( 9.416 0.000 0.000) 9.416 0.872 ( 3.638 0.000 0.000) 3.638 1.072 ( -1.908 -0.000 -0.000) 1.908 1.294 ( 0.281 0.000 0.000) 0.281 1.304 ( 0.470 0.000 0.000) 0.470 1.375 ( 0.653 0.000 0.000) 0.653 1.441 ( -5.888 -0.000 -0.000) 5.888 1.492 ( -2.570 -0.000 -0.000) 2.570 1.836 ( -2.924 0.000 -0.000) 2.924 1.836 ( 5.699 0.000 0.000) 5.699 1.880 ( -2.900 -0.000 -0.000) 2.900 1.883 ( -7.053 -0.000 -0.000) 7.053 1.987 ( -6.665 -0.000 -0.000) 6.665 2.151 ( 0.391 0.000 0.000) 0.391 2.178 ( 21.432 0.000 0.000) 21.432 2.256 ( -8.461 -0.000 -0.000) 8.461 2.277 ( -0.405 -0.000 -0.000) 0.405 2.438 ( -1.749 -0.000 -0.000) 1.749 2.558 ( -2.342 -0.000 -0.000) 2.342 2.592 ( 7.873 0.000 0.000) 7.873 2.633 ( 1.503 0.000 0.000) 1.503 2.697 ( 5.878 0.000 0.000) 5.878 2.851 ( 3.751 0.000 0.000) 3.751 2.945 ( -3.157 -0.000 -0.000) 3.157 3.007 ( -1.633 -0.000 -0.000) 1.633 3.105 ( 0.723 0.000 0.000) 0.723 3.196 ( 3.880 0.000 0.000) 3.880 3.214 ( -0.423 -0.000 -0.000) 0.423 3.342 ( 0.721 0.000 0.000) 0.721 3.347 ( -1.918 -0.000 -0.000) 1.918 3.357 ( -2.623 -0.000 -0.000) 2.623 3.465 ( -0.905 -0.000 -0.000) 0.905 3.523 ( -5.206 -0.000 -0.000) 5.206 3.564 ( -1.498 -0.000 -0.000) 1.498 3.697 ( 0.391 0.000 0.000) 0.391 3.717 ( -3.565 -0.000 -0.000) 3.565 3.855 ( 1.841 0.000 0.000) 1.841 3.883 ( 2.592 0.000 0.000) 2.592 3.931 ( -2.676 -0.000 -0.000) 2.676 3.953 ( 3.778 0.000 0.000) 3.778 4.197 ( -7.786 -0.000 -0.000) 7.786 ======================= Grid point 142 (34/40) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 3.435 1.350 0.000) 3.691 0.918 ( 2.584 1.127 0.000) 2.819 1.028 ( 4.149 -5.222 0.000) 6.669 1.076 ( 0.165 -0.969 0.000) 0.983 1.285 ( 0.568 0.047 0.000) 0.570 1.325 ( -2.235 1.495 -0.000) 2.689 1.373 ( -0.924 -3.095 0.000) 3.230 1.401 ( -0.268 -1.048 0.000) 1.082 1.475 ( -1.303 -5.809 0.000) 5.953 1.661 ( -8.494 6.934 -0.000) 10.965 1.811 ( -5.033 -2.759 -0.000) 5.739 1.824 ( -6.623 -2.909 -0.000) 7.233 1.972 ( -0.291 -6.393 0.000) 6.399 2.016 ( 7.783 -2.936 0.000) 8.319 2.104 ( -8.616 -2.586 -0.000) 8.996 2.170 ( 0.211 3.680 -0.000) 3.686 2.256 ( 0.300 0.095 0.000) 0.315 2.341 ( -6.060 3.860 -0.000) 7.185 2.470 ( 12.360 0.183 0.000) 12.362 2.535 ( 2.306 2.317 -0.000) 3.269 2.658 ( 5.231 2.495 0.000) 5.796 2.708 ( 4.505 6.280 -0.000) 7.729 2.752 ( 7.796 -2.511 0.000) 8.190 2.897 ( -0.800 3.217 -0.000) 3.315 2.946 ( 1.762 -3.980 0.000) 4.352 3.001 ( -0.486 -0.195 -0.000) 0.523 3.074 ( 3.289 4.372 -0.000) 5.471 3.144 ( 1.154 8.708 -0.000) 8.784 3.211 ( 1.449 -0.300 0.000) 1.480 3.286 ( -5.832 0.201 -0.000) 5.835 3.350 ( 1.007 -1.545 0.000) 1.844 3.393 ( -2.957 1.730 -0.000) 3.426 3.438 ( 0.807 -4.391 0.000) 4.465 3.504 ( -0.489 0.942 -0.000) 1.061 3.546 ( -1.756 -2.583 0.000) 3.123 3.594 ( -0.754 3.547 -0.000) 3.626 3.787 ( -1.563 -5.615 0.000) 5.828 3.849 ( -5.985 -2.045 -0.000) 6.325 3.933 ( 1.378 -4.016 0.000) 4.246 3.944 ( 4.143 0.964 0.000) 4.254 3.987 ( 1.805 0.411 0.000) 1.851 4.073 ( -8.288 0.206 -0.000) 8.291 ======================= Grid point 143 (35/40) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 1.463 0.000 -4.262) 4.507 0.971 ( 5.449 0.000 1.546) 5.664 1.004 ( 4.706 -0.000 2.160) 5.178 1.094 ( 0.533 -0.000 3.473) 3.514 1.228 ( 0.131 0.000 -5.959) 5.960 1.338 ( -4.998 -0.000 -0.344) 5.010 1.382 ( 1.340 -0.000 5.205) 5.375 1.436 ( 1.700 -0.000 4.186) 4.518 1.479 ( -3.572 -0.000 6.135) 7.099 1.701 ( -5.776 0.000 -3.927) 6.984 1.783 ( -4.259 -0.000 -0.804) 4.334 1.821 ( -8.505 -0.000 3.409) 9.163 1.900 ( -1.748 -0.000 -0.363) 1.785 2.012 ( 3.822 0.000 0.673) 3.881 2.099 ( -4.463 -0.000 2.762) 5.249 2.204 ( 0.615 -0.000 1.545) 1.663 2.289 ( -0.294 -0.000 2.618) 2.635 2.387 ( -4.109 -0.000 1.713) 4.451 2.477 ( 10.915 0.000 0.843) 10.947 2.546 ( 1.712 0.000 -2.866) 3.338 2.647 ( 5.591 0.000 -5.215) 7.646 2.714 ( 7.382 0.000 -0.150) 7.384 2.748 ( 3.191 0.000 -3.887) 5.029 2.862 ( -0.463 0.000 -3.155) 3.189 2.887 ( 1.067 0.000 -3.488) 3.648 2.971 ( -0.120 -0.000 0.252) 0.279 3.125 ( 3.229 0.000 -1.288) 3.477 3.179 ( 1.424 0.000 -5.693) 5.869 3.219 ( -1.486 0.000 -5.908) 6.092 3.260 ( 2.876 0.000 -0.248) 2.887 3.301 ( -1.197 0.000 -3.320) 3.529 3.361 ( 0.203 -0.000 1.952) 1.963 3.415 ( -0.474 0.000 -1.785) 1.847 3.493 ( -3.093 -0.000 1.053) 3.268 3.594 ( -4.139 -0.000 3.568) 5.465 3.682 ( -1.668 -0.000 3.564) 3.936 3.726 ( 0.873 -0.000 1.972) 2.157 3.850 ( -5.205 -0.000 2.028) 5.586 3.884 ( -0.410 0.000 -0.257) 0.483 3.955 ( 2.155 0.000 0.310) 2.177 4.048 ( 2.422 -0.000 5.451) 5.965 4.082 ( -6.084 -0.000 1.143) 6.191 ======================= Grid point 149 (36/40) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.905 0.905 -5.442) 5.590 1.012 ( 2.242 2.242 1.252) 3.408 1.064 ( -0.987 -0.987 -0.148) 1.403 1.093 ( 0.342 0.342 4.107) 4.136 1.223 ( -0.077 -0.077 -4.592) 4.593 1.306 ( -3.935 -3.935 -1.362) 5.729 1.403 ( 0.458 0.458 6.132) 6.166 1.420 ( -0.270 -0.270 5.492) 5.505 1.555 ( -0.772 -0.772 2.594) 2.815 1.557 ( -0.227 -0.227 3.022) 3.039 1.737 ( -2.943 -2.943 -0.531) 4.196 1.749 ( -3.508 -3.508 0.551) 4.991 1.939 ( -5.019 -5.019 -0.400) 7.109 1.949 ( -5.302 -5.302 0.690) 7.530 2.162 ( 2.864 2.864 0.674) 4.106 2.211 ( 2.945 2.945 2.275) 4.746 2.298 ( 0.298 0.298 2.387) 2.424 2.304 ( 0.770 0.770 2.487) 2.715 2.542 ( 1.336 1.336 -2.425) 3.075 2.546 ( 1.330 1.330 -1.576) 2.454 2.725 ( 2.489 2.489 -7.266) 8.074 2.744 ( 2.487 2.487 -3.521) 4.976 2.823 ( 1.002 1.002 -0.545) 1.518 2.840 ( 1.772 1.772 -6.781) 7.229 2.940 ( 1.666 1.666 2.359) 3.334 2.959 ( 0.687 0.687 -2.171) 2.378 3.127 ( 1.740 1.740 -3.608) 4.367 3.195 ( 4.485 4.485 -0.757) 6.388 3.212 ( 1.451 1.451 -3.864) 4.375 3.231 ( 1.669 1.669 2.485) 3.427 3.305 ( -0.552 -0.552 -3.135) 3.230 3.368 ( -0.216 -0.216 -0.738) 0.798 3.402 ( 0.583 0.583 -3.029) 3.139 3.478 ( -2.722 -2.722 0.283) 3.860 3.599 ( -2.092 -2.092 3.876) 4.875 3.616 ( -1.348 -1.348 4.651) 5.026 3.779 ( -1.522 -1.522 3.098) 3.772 3.791 ( -3.468 -3.468 2.394) 5.457 3.907 ( -3.329 -3.329 -2.786) 5.470 3.936 ( -1.039 -1.039 -2.010) 2.490 4.034 ( 0.437 0.437 3.304) 3.361 4.074 ( 1.729 1.729 6.375) 6.828 ======================= Grid point 150 (37/40) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.019 0.000 -4.059) 4.059 0.990 ( -0.570 0.000 -6.413) 6.438 0.999 ( -1.168 0.000 -5.953) 6.066 1.169 ( 1.766 -0.000 2.130) 2.767 1.186 ( 0.956 -0.000 1.233) 1.560 1.270 ( -4.558 -0.000 2.961) 5.435 1.495 ( 3.527 -0.000 4.262) 5.533 1.548 ( 3.925 -0.000 4.385) 5.885 1.564 ( -0.760 -0.000 8.201) 8.236 1.651 ( -1.639 -0.000 5.400) 5.643 1.723 ( -2.312 -0.000 0.394) 2.346 1.752 ( -6.874 -0.000 3.213) 7.588 1.882 ( -1.804 -0.000 1.559) 2.384 1.929 ( -6.887 -0.000 0.693) 6.922 2.197 ( 3.500 0.000 0.987) 3.637 2.229 ( -0.103 0.000 -3.519) 3.520 2.324 ( 2.093 -0.000 1.294) 2.461 2.369 ( -2.151 -0.000 1.720) 2.754 2.494 ( 1.408 0.000 -5.314) 5.497 2.515 ( -0.571 0.000 -1.894) 1.978 2.550 ( -1.630 0.000 -11.852) 11.963 2.646 ( 0.682 0.000 -5.952) 5.991 2.828 ( 5.047 0.000 0.536) 5.075 2.888 ( 2.872 -0.000 3.245) 4.333 2.926 ( 5.112 0.000 -1.244) 5.261 2.995 ( -0.207 0.000 -2.617) 2.625 3.045 ( 1.064 0.000 -2.885) 3.075 3.162 ( 2.075 0.000 -5.128) 5.532 3.183 ( 1.372 0.000 -4.448) 4.655 3.271 ( 3.890 0.000 0.483) 3.919 3.292 ( 1.421 0.000 0.273) 1.447 3.387 ( 2.170 0.000 -2.361) 3.207 3.409 ( 0.381 -0.000 0.557) 0.675 3.451 ( -2.258 -0.000 2.727) 3.541 3.587 ( -1.465 -0.000 1.873) 2.378 3.674 ( -7.884 -0.000 3.090) 8.468 3.767 ( 0.791 0.000 -1.425) 1.630 3.836 ( -0.753 -0.000 4.040) 4.109 3.873 ( -4.052 -0.000 3.245) 5.191 3.904 ( -2.936 0.000 -1.642) 3.364 4.083 ( 1.001 -0.000 2.025) 2.259 4.198 ( 2.199 -0.000 7.912) 8.212 ======================= Grid point 157 (38/40) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 -1.797) 1.797 0.836 ( 0.000 0.000 -11.415) 11.415 0.836 ( 0.000 0.000 -11.415) 11.415 1.214 ( -0.000 -0.000 2.332) 2.332 1.214 ( -0.000 -0.000 2.332) 2.332 1.312 ( -0.000 -0.000 2.884) 2.884 1.610 ( 0.000 0.000 -1.752) 1.752 1.610 ( 0.000 0.000 -1.752) 1.752 1.633 ( -0.000 -0.000 2.947) 2.947 1.670 ( -0.000 -0.000 6.175) 6.175 1.792 ( -0.000 -0.000 8.143) 8.143 1.792 ( -0.000 -0.000 8.143) 8.143 1.901 ( -0.000 -0.000 3.557) 3.557 1.901 ( -0.000 -0.000 3.557) 3.557 2.028 ( 0.000 0.000 -16.214) 16.214 2.225 ( 0.000 0.000 -4.303) 4.303 2.342 ( 0.000 0.000 -3.285) 3.285 2.342 ( 0.000 0.000 -3.285) 3.285 2.362 ( 0.000 0.000 -5.408) 5.408 2.518 ( -0.000 -0.000 4.613) 4.613 2.518 ( -0.000 -0.000 4.613) 4.613 2.606 ( 0.000 0.000 -1.247) 1.247 2.836 ( 0.000 0.000 -5.190) 5.190 2.905 ( 0.000 0.000 -6.507) 6.507 2.921 ( 0.000 0.000 -3.263) 3.263 2.986 ( -0.000 -0.000 5.602) 5.602 3.089 ( 0.000 0.000 -5.682) 5.682 3.089 ( 0.000 0.000 -5.682) 5.682 3.116 ( -0.000 -0.000 7.549) 7.549 3.307 ( -0.000 -0.000 0.611) 0.611 3.388 ( -0.000 -0.000 3.523) 3.523 3.391 ( 0.000 0.000 -1.091) 1.091 3.391 ( 0.000 0.000 -1.091) 1.091 3.514 ( -0.000 -0.000 3.037) 3.037 3.604 ( -0.000 -0.000 2.012) 2.012 3.604 ( -0.000 -0.000 2.012) 2.012 3.715 ( 0.000 0.000 -3.255) 3.255 3.868 ( 0.000 0.000 -1.046) 1.046 3.894 ( -0.000 -0.000 3.055) 3.055 3.894 ( -0.000 -0.000 3.055) 3.055 4.107 ( 0.000 0.000 -0.375) 0.375 4.333 ( -0.000 -0.000 7.514) 7.514 ======================= Grid point 198 (39/40) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 2.719 0.000 0.000) 2.719 0.974 ( 2.267 0.000 0.000) 2.267 1.040 ( 1.864 0.000 0.000) 1.864 1.065 ( -1.123 -0.000 -0.000) 1.123 1.303 ( -0.874 -0.000 -0.000) 0.874 1.311 ( -2.306 -0.000 -0.000) 2.306 1.320 ( 1.041 0.000 0.000) 1.041 1.353 ( -2.798 -0.000 -0.000) 2.798 1.471 ( 6.452 0.000 0.000) 6.452 1.624 ( -9.014 -0.000 -0.000) 9.014 1.682 ( -3.289 -0.000 -0.000) 3.289 1.713 ( -4.883 -0.000 -0.000) 4.883 1.873 ( -1.450 -0.000 -0.000) 1.450 1.932 ( -8.479 -0.000 -0.000) 8.479 2.172 ( 8.026 0.000 0.000) 8.026 2.210 ( 1.033 0.000 0.000) 1.033 2.270 ( 1.908 0.000 0.000) 1.908 2.319 ( -2.302 -0.000 -0.000) 2.302 2.564 ( 3.972 0.000 0.000) 3.972 2.601 ( 1.460 0.000 0.000) 1.460 2.786 ( 1.740 0.000 0.000) 1.740 2.794 ( 0.928 0.000 0.000) 0.928 2.863 ( 9.461 0.000 0.000) 9.461 2.865 ( -0.160 -0.000 -0.000) 0.160 2.961 ( 3.555 0.000 0.000) 3.555 2.964 ( -3.603 -0.000 -0.000) 3.603 3.176 ( 3.495 0.000 0.000) 3.495 3.213 ( -2.416 -0.000 -0.000) 2.416 3.240 ( 3.449 0.000 0.000) 3.449 3.295 ( 2.792 0.000 0.000) 2.792 3.352 ( -0.355 -0.000 -0.000) 0.355 3.359 ( -0.052 -0.000 -0.000) 0.052 3.363 ( -1.739 -0.000 -0.000) 1.739 3.456 ( -6.605 -0.000 -0.000) 6.605 3.542 ( 2.869 0.000 0.000) 2.869 3.605 ( -4.040 -0.000 -0.000) 4.040 3.715 ( 0.348 0.000 0.000) 0.348 3.750 ( -4.233 -0.000 -0.000) 4.233 3.905 ( 0.713 0.000 0.000) 0.713 3.962 ( -6.203 -0.000 -0.000) 6.203 4.009 ( 2.708 0.000 0.000) 2.708 4.022 ( 1.003 0.000 0.000) 1.003 ======================= Grid point 205 (40/40) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.000 0.000 -6.601) 6.601 1.048 ( 0.000 0.000 -1.079) 1.079 1.048 ( 0.000 0.000 -1.079) 1.079 1.113 ( -0.000 -0.000 8.241) 8.241 1.225 ( 0.000 0.000 -4.840) 4.840 1.225 ( 0.000 0.000 -4.840) 4.840 1.422 ( -0.000 -0.000 8.246) 8.246 1.422 ( -0.000 -0.000 8.246) 8.246 1.551 ( -0.000 -0.000 1.450) 1.450 1.560 ( -0.000 -0.000 1.561) 1.561 1.676 ( -0.000 -0.000 1.960) 1.960 1.676 ( -0.000 -0.000 1.960) 1.960 1.861 ( 0.000 0.000 -0.038) 0.038 1.861 ( 0.000 0.000 -0.038) 0.038 2.199 ( -0.000 -0.000 0.213) 0.213 2.262 ( -0.000 -0.000 2.079) 2.079 2.317 ( -0.000 -0.000 1.940) 1.940 2.317 ( -0.000 -0.000 1.940) 1.940 2.580 ( 0.000 0.000 -3.982) 3.982 2.580 ( 0.000 0.000 -3.982) 3.982 2.709 ( 0.000 0.000 -10.959) 10.959 2.752 ( 0.000 0.000 -6.108) 6.108 2.847 ( 0.000 0.000 -1.289) 1.289 2.859 ( -0.000 -0.000 2.198) 2.198 2.993 ( 0.000 0.000 -0.698) 0.698 3.014 ( -0.000 -0.000 1.242) 1.242 3.127 ( 0.000 0.000 -5.296) 5.296 3.258 ( -0.000 -0.000 3.130) 3.130 3.269 ( 0.000 0.000 -5.916) 5.916 3.269 ( 0.000 0.000 -5.916) 5.916 3.312 ( -0.000 -0.000 0.737) 0.737 3.387 ( -0.000 -0.000 4.839) 4.839 3.396 ( -0.000 -0.000 1.756) 1.756 3.396 ( -0.000 -0.000 1.756) 1.756 3.566 ( -0.000 -0.000 0.106) 0.106 3.566 ( -0.000 -0.000 0.106) 0.106 3.757 ( -0.000 -0.000 4.562) 4.562 3.757 ( -0.000 -0.000 4.562) 4.562 3.844 ( 0.000 0.000 -5.149) 5.149 3.912 ( 0.000 0.000 -1.666) 1.666 4.049 ( -0.000 -0.000 3.293) 3.293 4.102 ( -0.000 -0.000 6.728) 6.728 =================== 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 3/14406 10.0 54.794 54.794 43.468 -0.000 0.000 0.000 3/14406 20.0 10.855 10.855 8.264 -0.000 0.000 0.000 3/14406 30.0 4.944 4.944 3.949 -0.000 0.000 0.000 3/14406 40.0 3.150 3.150 2.622 -0.000 0.000 0.000 3/14406 50.0 2.337 2.337 2.011 -0.000 0.000 0.000 3/14406 60.0 1.876 1.876 1.655 -0.000 0.000 0.000 3/14406 70.0 1.576 1.576 1.416 -0.000 0.000 0.000 3/14406 80.0 1.364 1.364 1.241 -0.000 0.000 0.000 3/14406 90.0 1.204 1.204 1.107 -0.000 0.000 0.000 3/14406 100.0 1.079 1.079 0.999 -0.000 0.000 0.000 3/14406 110.0 0.978 0.978 0.911 -0.000 0.000 0.000 3/14406 120.0 0.895 0.895 0.838 -0.000 0.000 0.000 3/14406 130.0 0.825 0.825 0.775 -0.000 0.000 0.000 3/14406 140.0 0.766 0.766 0.722 -0.000 0.000 0.000 3/14406 150.0 0.714 0.714 0.675 -0.000 0.000 0.000 3/14406 160.0 0.669 0.669 0.634 -0.000 0.000 0.000 3/14406 170.0 0.630 0.630 0.597 -0.000 0.000 0.000 3/14406 180.0 0.595 0.595 0.565 -0.000 0.000 0.000 3/14406 190.0 0.563 0.563 0.536 -0.000 0.000 0.000 3/14406 200.0 0.535 0.535 0.509 -0.000 0.000 0.000 3/14406 210.0 0.509 0.509 0.486 -0.000 0.000 0.000 3/14406 220.0 0.486 0.486 0.464 -0.000 0.000 0.000 3/14406 230.0 0.465 0.465 0.444 -0.000 0.000 0.000 3/14406 240.0 0.446 0.446 0.426 -0.000 0.000 0.000 3/14406 250.0 0.428 0.428 0.409 -0.000 0.000 0.000 3/14406 260.0 0.411 0.411 0.393 -0.000 0.000 0.000 3/14406 270.0 0.396 0.396 0.379 -0.000 0.000 0.000 3/14406 280.0 0.382 0.382 0.366 -0.000 0.000 0.000 3/14406 290.0 0.369 0.369 0.353 -0.000 0.000 0.000 3/14406 300.0 0.357 0.357 0.342 -0.000 0.000 0.000 3/14406 310.0 0.345 0.345 0.331 -0.000 0.000 0.000 3/14406 320.0 0.334 0.334 0.320 -0.000 0.000 0.000 3/14406 330.0 0.324 0.324 0.311 -0.000 0.000 0.000 3/14406 340.0 0.315 0.315 0.302 -0.000 0.000 0.000 3/14406 350.0 0.306 0.306 0.293 -0.000 0.000 0.000 3/14406 360.0 0.297 0.297 0.285 -0.000 0.000 0.000 3/14406 370.0 0.289 0.289 0.277 -0.000 0.000 0.000 3/14406 380.0 0.282 0.282 0.270 -0.000 0.000 0.000 3/14406 390.0 0.274 0.274 0.263 -0.000 0.000 0.000 3/14406 400.0 0.268 0.268 0.257 -0.000 0.000 0.000 3/14406 410.0 0.261 0.261 0.251 -0.000 0.000 0.000 3/14406 420.0 0.255 0.255 0.245 -0.000 0.000 0.000 3/14406 430.0 0.249 0.249 0.239 -0.000 0.000 0.000 3/14406 440.0 0.243 0.243 0.234 -0.000 0.000 0.000 3/14406 450.0 0.238 0.238 0.228 -0.000 0.000 0.000 3/14406 460.0 0.233 0.233 0.224 -0.000 0.000 0.000 3/14406 470.0 0.228 0.228 0.219 -0.000 0.000 0.000 3/14406 480.0 0.223 0.223 0.214 -0.000 0.000 0.000 3/14406 490.0 0.218 0.218 0.210 -0.000 0.000 0.000 3/14406 500.0 0.214 0.214 0.206 -0.000 0.000 0.000 3/14406 510.0 0.210 0.210 0.202 -0.000 0.000 0.000 3/14406 520.0 0.206 0.206 0.198 -0.000 0.000 0.000 3/14406 530.0 0.202 0.202 0.194 -0.000 0.000 0.000 3/14406 540.0 0.198 0.198 0.191 -0.000 0.000 0.000 3/14406 550.0 0.195 0.195 0.187 -0.000 0.000 0.000 3/14406 560.0 0.191 0.191 0.184 -0.000 0.000 0.000 3/14406 570.0 0.188 0.188 0.181 -0.000 0.000 0.000 3/14406 580.0 0.185 0.185 0.177 -0.000 0.000 0.000 3/14406 590.0 0.181 0.181 0.174 -0.000 0.000 0.000 3/14406 600.0 0.178 0.178 0.172 -0.000 0.000 0.000 3/14406 610.0 0.176 0.176 0.169 -0.000 0.000 0.000 3/14406 620.0 0.173 0.173 0.166 -0.000 0.000 0.000 3/14406 630.0 0.170 0.170 0.163 -0.000 0.000 0.000 3/14406 640.0 0.167 0.167 0.161 -0.000 0.000 0.000 3/14406 650.0 0.165 0.165 0.158 -0.000 0.000 0.000 3/14406 660.0 0.162 0.162 0.156 -0.000 0.000 0.000 3/14406 670.0 0.160 0.160 0.154 -0.000 0.000 0.000 3/14406 680.0 0.157 0.157 0.151 -0.000 0.000 0.000 3/14406 690.0 0.155 0.155 0.149 -0.000 0.000 0.000 3/14406 700.0 0.153 0.153 0.147 -0.000 0.000 0.000 3/14406 710.0 0.151 0.151 0.145 -0.000 0.000 0.000 3/14406 720.0 0.149 0.149 0.143 -0.000 0.000 0.000 3/14406 730.0 0.147 0.147 0.141 -0.000 0.000 0.000 3/14406 740.0 0.145 0.145 0.139 -0.000 0.000 0.000 3/14406 750.0 0.143 0.143 0.137 -0.000 0.000 0.000 3/14406 760.0 0.141 0.141 0.136 -0.000 0.000 0.000 3/14406 770.0 0.139 0.139 0.134 -0.000 0.000 0.000 3/14406 780.0 0.137 0.137 0.132 -0.000 0.000 0.000 3/14406 790.0 0.136 0.136 0.130 -0.000 0.000 0.000 3/14406 800.0 0.134 0.134 0.129 -0.000 0.000 0.000 3/14406 810.0 0.132 0.132 0.127 -0.000 0.000 0.000 3/14406 820.0 0.131 0.131 0.126 -0.000 0.000 0.000 3/14406 830.0 0.129 0.129 0.124 -0.000 0.000 0.000 3/14406 840.0 0.128 0.128 0.123 -0.000 0.000 0.000 3/14406 850.0 0.126 0.126 0.121 -0.000 0.000 0.000 3/14406 860.0 0.125 0.125 0.120 -0.000 0.000 0.000 3/14406 870.0 0.123 0.123 0.118 -0.000 0.000 0.000 3/14406 880.0 0.122 0.122 0.117 -0.000 0.000 0.000 3/14406 890.0 0.120 0.120 0.116 -0.000 0.000 0.000 3/14406 900.0 0.119 0.119 0.115 -0.000 0.000 0.000 3/14406 910.0 0.118 0.118 0.113 -0.000 0.000 0.000 3/14406 920.0 0.116 0.116 0.112 -0.000 0.000 0.000 3/14406 930.0 0.115 0.115 0.111 -0.000 0.000 0.000 3/14406 940.0 0.114 0.114 0.110 -0.000 0.000 0.000 3/14406 950.0 0.113 0.113 0.109 -0.000 0.000 0.000 3/14406 960.0 0.112 0.112 0.107 -0.000 0.000 0.000 3/14406 970.0 0.110 0.110 0.106 -0.000 0.000 0.000 3/14406 980.0 0.109 0.109 0.105 -0.000 0.000 0.000 3/14406 990.0 0.108 0.108 0.104 -0.000 0.000 0.000 3/14406 1000.0 0.107 0.107 0.103 -0.000 0.000 0.000 3/14406 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:38:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|