----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:31:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -4.130396320000001 4.130396320000001 4.137729825000000 b 4.130396320000001 -4.130396320000001 4.137729825000000 c 4.130396320000001 4.130396320000001 -4.137729825000000 Atomic positions (fractional): *1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 S 0.13074100119460 0.73224184662132 0.75047447332395 32.065 4 S 0.61925899880540 0.86973347212935 0.10150084542672 32.065 5 S 0.26775815337868 0.01823262670263 0.39849915457328 32.065 6 S 0.61973347212936 0.86925899880540 0.60150084542672 32.065 7 S 0.48224184662132 0.38074100119460 0.25047447332395 32.065 8 S 0.76823262670263 0.51775815337868 0.89849915457328 32.065 9 S 0.98176737329737 0.38026652787065 0.24952552667605 32.065 10 S 0.13026652787065 0.23176737329737 0.74952552667605 32.065 *11 Tb 0.24721883764772 0.62500000000000 0.12221883764772 158.925 12 Tb 0.37500000000000 0.49721883764772 0.62221883764772 158.925 13 Tb 0.50278116235228 0.12500000000000 0.87778116235228 158.925 14 Tb 0.87500000000000 0.75278116235228 0.37778116235228 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.260792640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.260792640000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275459650000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 3 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *5 S 0.67598765937534 0.07448681394861 0.05625418724598 32.065 > 3 6 S 0.17598765937534 0.92551318605139 0.69374581275402 32.065 > 4 7 S 0.07448681394861 0.32401234062466 0.94374581275402 32.065 > 5 8 S 0.42551318605139 0.17598765937534 0.44374581275402 32.065 > 6 9 S 0.07448681394861 0.17598765937534 0.30625418724598 32.065 > 7 10 S 0.32401234062466 0.57448681394861 0.19374581275402 32.065 > 8 11 S 0.82401234062466 0.42551318605139 0.55625418724598 32.065 > 9 12 S 0.42551318605139 0.32401234062466 0.80625418724598 32.065 > 10 13 S 0.17598765937534 0.57448681394861 0.55625418724598 32.065 > 3 14 S 0.67598765937534 0.42551318605139 0.19374581275402 32.065 > 4 15 S 0.57448681394861 0.82401234062466 0.44374581275402 32.065 > 5 16 S 0.92551318605139 0.67598765937534 0.94374581275402 32.065 > 6 17 S 0.57448681394861 0.67598765937534 0.80625418724598 32.065 > 7 18 S 0.82401234062466 0.07448681394861 0.69374581275402 32.065 > 8 19 S 0.32401234062466 0.92551318605139 0.05625418724598 32.065 > 9 20 S 0.92551318605139 0.82401234062466 0.30625418724598 32.065 > 10 *21 Tb 0.25000000000000 0.87221883764772 0.37500000000000 158.925 > 11 22 Tb 0.37221883764772 0.25000000000000 0.12500000000000 158.925 > 12 23 Tb 0.25000000000000 0.62778116235228 0.87500000000000 158.925 > 13 24 Tb 0.12778116235228 0.25000000000000 0.62500000000000 158.925 > 14 25 Tb 0.75000000000000 0.37221883764772 0.87500000000000 158.925 > 11 26 Tb 0.87221883764772 0.75000000000000 0.62500000000000 158.925 > 12 27 Tb 0.75000000000000 0.12778116235228 0.37500000000000 158.925 > 13 28 Tb 0.62778116235228 0.75000000000000 0.12500000000000 158.925 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.521585280000004 0.000000000000000 0.000000000000000 b 0.000000000000000 16.521585280000004 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275459650000000 Atomic positions (fractional): *1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 2 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 2 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 2 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 2 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 2 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 2 *17 S 0.33799382968767 0.03724340697431 0.05625418724598 32.065 > 3 18 S 0.83799382968767 0.03724340697431 0.05625418724598 32.065 > 3 19 S 0.33799382968767 0.53724340697431 0.05625418724598 32.065 > 3 20 S 0.83799382968767 0.53724340697431 0.05625418724598 32.065 > 3 21 S 0.08799382968767 0.46275659302569 0.69374581275402 32.065 > 4 22 S 0.58799382968767 0.46275659302569 0.69374581275402 32.065 > 4 23 S 0.08799382968767 0.96275659302569 0.69374581275402 32.065 > 4 24 S 0.58799382968767 0.96275659302569 0.69374581275402 32.065 > 4 25 S 0.03724340697431 0.16200617031233 0.94374581275402 32.065 > 5 26 S 0.53724340697431 0.16200617031233 0.94374581275402 32.065 > 5 27 S 0.03724340697431 0.66200617031233 0.94374581275402 32.065 > 5 28 S 0.53724340697431 0.66200617031233 0.94374581275402 32.065 > 5 29 S 0.21275659302569 0.08799382968767 0.44374581275402 32.065 > 6 30 S 0.71275659302569 0.08799382968767 0.44374581275402 32.065 > 6 31 S 0.21275659302569 0.58799382968767 0.44374581275402 32.065 > 6 32 S 0.71275659302569 0.58799382968767 0.44374581275402 32.065 > 6 33 S 0.03724340697431 0.08799382968767 0.30625418724598 32.065 > 7 34 S 0.53724340697431 0.08799382968767 0.30625418724598 32.065 > 7 35 S 0.03724340697431 0.58799382968767 0.30625418724598 32.065 > 7 36 S 0.53724340697431 0.58799382968767 0.30625418724598 32.065 > 7 37 S 0.16200617031233 0.28724340697431 0.19374581275402 32.065 > 8 38 S 0.66200617031233 0.28724340697431 0.19374581275402 32.065 > 8 39 S 0.16200617031233 0.78724340697431 0.19374581275402 32.065 > 8 40 S 0.66200617031233 0.78724340697431 0.19374581275402 32.065 > 8 41 S 0.41200617031233 0.21275659302569 0.55625418724598 32.065 > 9 42 S 0.91200617031233 0.21275659302569 0.55625418724598 32.065 > 9 43 S 0.41200617031233 0.71275659302569 0.55625418724598 32.065 > 9 44 S 0.91200617031233 0.71275659302569 0.55625418724598 32.065 > 9 45 S 0.21275659302569 0.16200617031233 0.80625418724598 32.065 > 10 46 S 0.71275659302569 0.16200617031233 0.80625418724598 32.065 > 10 47 S 0.21275659302569 0.66200617031233 0.80625418724598 32.065 > 10 48 S 0.71275659302569 0.66200617031233 0.80625418724598 32.065 > 10 49 S 0.08799382968767 0.28724340697431 0.55625418724598 32.065 > 3 50 S 0.58799382968767 0.28724340697431 0.55625418724598 32.065 > 3 51 S 0.08799382968767 0.78724340697431 0.55625418724598 32.065 > 3 52 S 0.58799382968767 0.78724340697431 0.55625418724598 32.065 > 3 53 S 0.33799382968767 0.21275659302569 0.19374581275402 32.065 > 4 54 S 0.83799382968767 0.21275659302569 0.19374581275402 32.065 > 4 55 S 0.33799382968767 0.71275659302569 0.19374581275402 32.065 > 4 56 S 0.83799382968767 0.71275659302569 0.19374581275402 32.065 > 4 57 S 0.28724340697431 0.41200617031233 0.44374581275402 32.065 > 5 58 S 0.78724340697431 0.41200617031233 0.44374581275402 32.065 > 5 59 S 0.28724340697431 0.91200617031233 0.44374581275402 32.065 > 5 60 S 0.78724340697431 0.91200617031233 0.44374581275402 32.065 > 5 61 S 0.46275659302569 0.33799382968767 0.94374581275402 32.065 > 6 62 S 0.96275659302569 0.33799382968767 0.94374581275402 32.065 > 6 63 S 0.46275659302569 0.83799382968767 0.94374581275402 32.065 > 6 64 S 0.96275659302569 0.83799382968767 0.94374581275402 32.065 > 6 65 S 0.28724340697431 0.33799382968767 0.80625418724598 32.065 > 7 66 S 0.78724340697431 0.33799382968767 0.80625418724598 32.065 > 7 67 S 0.28724340697431 0.83799382968767 0.80625418724598 32.065 > 7 68 S 0.78724340697431 0.83799382968767 0.80625418724598 32.065 > 7 69 S 0.41200617031233 0.03724340697431 0.69374581275402 32.065 > 8 70 S 0.91200617031233 0.03724340697431 0.69374581275402 32.065 > 8 71 S 0.41200617031233 0.53724340697431 0.69374581275402 32.065 > 8 72 S 0.91200617031233 0.53724340697431 0.69374581275402 32.065 > 8 73 S 0.16200617031233 0.46275659302569 0.05625418724598 32.065 > 9 74 S 0.66200617031233 0.46275659302569 0.05625418724598 32.065 > 9 75 S 0.16200617031233 0.96275659302569 0.05625418724598 32.065 > 9 76 S 0.66200617031233 0.96275659302569 0.05625418724598 32.065 > 9 77 S 0.46275659302569 0.41200617031233 0.30625418724598 32.065 > 10 78 S 0.96275659302569 0.41200617031233 0.30625418724598 32.065 > 10 79 S 0.46275659302569 0.91200617031233 0.30625418724598 32.065 > 10 80 S 0.96275659302569 0.91200617031233 0.30625418724598 32.065 > 10 *81 Tb 0.12500000000000 0.43610941882386 0.37500000000000 158.925 > 11 82 Tb 0.62500000000000 0.43610941882386 0.37500000000000 158.925 > 11 83 Tb 0.12500000000000 0.93610941882386 0.37500000000000 158.925 > 11 84 Tb 0.62500000000000 0.93610941882386 0.37500000000000 158.925 > 11 85 Tb 0.18610941882386 0.12500000000000 0.12500000000000 158.925 > 12 86 Tb 0.68610941882386 0.12500000000000 0.12500000000000 158.925 > 12 87 Tb 0.18610941882386 0.62500000000000 0.12500000000000 158.925 > 12 88 Tb 0.68610941882386 0.62500000000000 0.12500000000000 158.925 > 12 89 Tb 0.12500000000000 0.31389058117614 0.87500000000000 158.925 > 13 90 Tb 0.62500000000000 0.31389058117614 0.87500000000000 158.925 > 13 91 Tb 0.12500000000000 0.81389058117614 0.87500000000000 158.925 > 13 92 Tb 0.62500000000000 0.81389058117614 0.87500000000000 158.925 > 13 93 Tb 0.06389058117614 0.12500000000000 0.62500000000000 158.925 > 14 94 Tb 0.56389058117614 0.12500000000000 0.62500000000000 158.925 > 14 95 Tb 0.06389058117614 0.62500000000000 0.62500000000000 158.925 > 14 96 Tb 0.56389058117614 0.62500000000000 0.62500000000000 158.925 > 14 97 Tb 0.37500000000000 0.18610941882386 0.87500000000000 158.925 > 11 98 Tb 0.87500000000000 0.18610941882386 0.87500000000000 158.925 > 11 99 Tb 0.37500000000000 0.68610941882386 0.87500000000000 158.925 > 11 100 Tb 0.87500000000000 0.68610941882386 0.87500000000000 158.925 > 11 101 Tb 0.43610941882386 0.37500000000000 0.62500000000000 158.925 > 12 102 Tb 0.93610941882386 0.37500000000000 0.62500000000000 158.925 > 12 103 Tb 0.43610941882386 0.87500000000000 0.62500000000000 158.925 > 12 104 Tb 0.93610941882386 0.87500000000000 0.62500000000000 158.925 > 12 105 Tb 0.37500000000000 0.06389058117614 0.37500000000000 158.925 > 13 106 Tb 0.87500000000000 0.06389058117614 0.37500000000000 158.925 > 13 107 Tb 0.37500000000000 0.56389058117614 0.37500000000000 158.925 > 13 108 Tb 0.87500000000000 0.56389058117614 0.37500000000000 158.925 > 13 109 Tb 0.31389058117614 0.37500000000000 0.12500000000000 158.925 > 14 110 Tb 0.81389058117614 0.37500000000000 0.12500000000000 158.925 > 14 111 Tb 0.31389058117614 0.87500000000000 0.12500000000000 158.925 > 14 112 Tb 0.81389058117614 0.87500000000000 0.12500000000000 158.925 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2159551 0.0000000 0.0000000 0.0000000 8.2159551 0.0000000 0.0000000 0.0000000 8.1331633 -------------------------- Born effective charges -------------------------- 1 Ca 2.4421279 -0.0794865 0.0000000 0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 2 Ca 2.4421279 0.0794865 0.0000000 -0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 3 S -2.2994800 0.1565436 -0.1758016 0.1373369 -2.8874623 0.2377896 -0.0568604 0.3713902 -2.6140249 4 S -2.2994800 -0.1565436 0.1758016 -0.1373369 -2.8874623 0.2377896 0.0568604 0.3713902 -2.6140249 5 S -2.8874623 -0.1373369 -0.2377896 -0.1565436 -2.2994800 -0.1758016 -0.3713902 -0.0568604 -2.6140249 6 S -2.8874623 -0.1373369 0.2377896 -0.1565436 -2.2994800 0.1758016 0.3713902 0.0568604 -2.6140249 7 S -2.8874623 0.1373369 0.2377896 0.1565436 -2.2994800 -0.1758016 0.3713902 -0.0568604 -2.6140249 8 S -2.2994800 -0.1565436 -0.1758016 -0.1373369 -2.8874623 -0.2377896 -0.0568604 -0.3713902 -2.6140249 9 S -2.2994800 0.1565436 0.1758016 0.1373369 -2.8874623 -0.2377896 0.0568604 -0.3713902 -2.6140249 10 S -2.8874623 0.1373369 -0.2377896 0.1565436 -2.2994800 0.1758016 -0.3713902 0.0568604 -2.6140249 11 Tb 4.1288936 -0.0000000 -0.3067676 -0.0000000 3.8028631 -0.0000000 -0.2794632 0.0000000 3.8089331 12 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 -0.3067676 0.0000000 -0.2794632 3.8089331 13 Tb 4.1288936 -0.0000000 0.3067676 -0.0000000 3.8028631 -0.0000000 0.2794632 0.0000000 3.8089331 14 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 0.3067676 0.0000000 0.2794632 3.8089331 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 100 / 240 - Time: 1.013 Solver_block: 200 / 240 - Time: 1.001 Solver_block: 240 / 240 - Time: 0.464 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.496 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:31:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:32]------------------------- 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 -4.130396320000001 4.130396320000001 4.137729825000000 b 4.130396320000001 -4.130396320000001 4.137729825000000 c 4.130396320000001 4.130396320000001 -4.137729825000000 Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 S 0.13074100119460 0.73224184662132 0.75047447332395 32.065 4 S 0.61925899880540 0.86973347212935 0.10150084542672 32.065 5 S 0.26775815337868 0.01823262670263 0.39849915457328 32.065 6 S 0.61973347212936 0.86925899880540 0.60150084542672 32.065 7 S 0.48224184662132 0.38074100119460 0.25047447332395 32.065 8 S 0.76823262670263 0.51775815337868 0.89849915457328 32.065 9 S 0.98176737329737 0.38026652787065 0.24952552667605 32.065 10 S 0.13026652787065 0.23176737329737 0.74952552667605 32.065 11 Tb 0.24721883764772 0.62500000000000 0.12221883764772 158.925 12 Tb 0.37500000000000 0.49721883764772 0.62221883764772 158.925 13 Tb 0.50278116235228 0.12500000000000 0.87778116235228 158.925 14 Tb 0.87500000000000 0.75278116235228 0.37778116235228 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.521585280000004 0.000000000000000 0.000000000000000 b 0.000000000000000 16.521585280000004 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275459650000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 S 0.33799382968767 0.03724340697431 0.05625418724598 32.065 > 17 18 S 0.83799382968767 0.03724340697431 0.05625418724598 32.065 > 17 19 S 0.33799382968767 0.53724340697431 0.05625418724598 32.065 > 17 20 S 0.83799382968767 0.53724340697431 0.05625418724598 32.065 > 17 21 S 0.08799382968767 0.46275659302569 0.69374581275402 32.065 > 21 22 S 0.58799382968767 0.46275659302569 0.69374581275402 32.065 > 21 23 S 0.08799382968767 0.96275659302569 0.69374581275402 32.065 > 21 24 S 0.58799382968767 0.96275659302569 0.69374581275402 32.065 > 21 25 S 0.03724340697431 0.16200617031233 0.94374581275402 32.065 > 25 26 S 0.53724340697431 0.16200617031233 0.94374581275402 32.065 > 25 27 S 0.03724340697431 0.66200617031233 0.94374581275402 32.065 > 25 28 S 0.53724340697431 0.66200617031233 0.94374581275402 32.065 > 25 29 S 0.21275659302569 0.08799382968767 0.44374581275402 32.065 > 29 30 S 0.71275659302569 0.08799382968767 0.44374581275402 32.065 > 29 31 S 0.21275659302569 0.58799382968767 0.44374581275402 32.065 > 29 32 S 0.71275659302569 0.58799382968767 0.44374581275402 32.065 > 29 33 S 0.03724340697431 0.08799382968767 0.30625418724598 32.065 > 33 34 S 0.53724340697431 0.08799382968767 0.30625418724598 32.065 > 33 35 S 0.03724340697431 0.58799382968767 0.30625418724598 32.065 > 33 36 S 0.53724340697431 0.58799382968767 0.30625418724598 32.065 > 33 37 S 0.16200617031233 0.28724340697431 0.19374581275402 32.065 > 37 38 S 0.66200617031233 0.28724340697431 0.19374581275402 32.065 > 37 39 S 0.16200617031233 0.78724340697431 0.19374581275402 32.065 > 37 40 S 0.66200617031233 0.78724340697431 0.19374581275402 32.065 > 37 41 S 0.41200617031233 0.21275659302569 0.55625418724598 32.065 > 41 42 S 0.91200617031233 0.21275659302569 0.55625418724598 32.065 > 41 43 S 0.41200617031233 0.71275659302569 0.55625418724598 32.065 > 41 44 S 0.91200617031233 0.71275659302569 0.55625418724598 32.065 > 41 45 S 0.21275659302569 0.16200617031233 0.80625418724598 32.065 > 45 46 S 0.71275659302569 0.16200617031233 0.80625418724598 32.065 > 45 47 S 0.21275659302569 0.66200617031233 0.80625418724598 32.065 > 45 48 S 0.71275659302569 0.66200617031233 0.80625418724598 32.065 > 45 49 S 0.08799382968767 0.28724340697431 0.55625418724598 32.065 > 17 50 S 0.58799382968767 0.28724340697431 0.55625418724598 32.065 > 17 51 S 0.08799382968767 0.78724340697431 0.55625418724598 32.065 > 17 52 S 0.58799382968767 0.78724340697431 0.55625418724598 32.065 > 17 53 S 0.33799382968767 0.21275659302569 0.19374581275402 32.065 > 21 54 S 0.83799382968767 0.21275659302569 0.19374581275402 32.065 > 21 55 S 0.33799382968767 0.71275659302569 0.19374581275402 32.065 > 21 56 S 0.83799382968767 0.71275659302569 0.19374581275402 32.065 > 21 57 S 0.28724340697431 0.41200617031233 0.44374581275402 32.065 > 25 58 S 0.78724340697431 0.41200617031233 0.44374581275402 32.065 > 25 59 S 0.28724340697431 0.91200617031233 0.44374581275402 32.065 > 25 60 S 0.78724340697431 0.91200617031233 0.44374581275402 32.065 > 25 61 S 0.46275659302569 0.33799382968767 0.94374581275402 32.065 > 29 62 S 0.96275659302569 0.33799382968767 0.94374581275402 32.065 > 29 63 S 0.46275659302569 0.83799382968767 0.94374581275402 32.065 > 29 64 S 0.96275659302569 0.83799382968767 0.94374581275402 32.065 > 29 65 S 0.28724340697431 0.33799382968767 0.80625418724598 32.065 > 33 66 S 0.78724340697431 0.33799382968767 0.80625418724598 32.065 > 33 67 S 0.28724340697431 0.83799382968767 0.80625418724598 32.065 > 33 68 S 0.78724340697431 0.83799382968767 0.80625418724598 32.065 > 33 69 S 0.41200617031233 0.03724340697431 0.69374581275402 32.065 > 37 70 S 0.91200617031233 0.03724340697431 0.69374581275402 32.065 > 37 71 S 0.41200617031233 0.53724340697431 0.69374581275402 32.065 > 37 72 S 0.91200617031233 0.53724340697431 0.69374581275402 32.065 > 37 73 S 0.16200617031233 0.46275659302569 0.05625418724598 32.065 > 41 74 S 0.66200617031233 0.46275659302569 0.05625418724598 32.065 > 41 75 S 0.16200617031233 0.96275659302569 0.05625418724598 32.065 > 41 76 S 0.66200617031233 0.96275659302569 0.05625418724598 32.065 > 41 77 S 0.46275659302569 0.41200617031233 0.30625418724598 32.065 > 45 78 S 0.96275659302569 0.41200617031233 0.30625418724598 32.065 > 45 79 S 0.46275659302569 0.91200617031233 0.30625418724598 32.065 > 45 80 S 0.96275659302569 0.91200617031233 0.30625418724598 32.065 > 45 81 Tb 0.12500000000000 0.43610941882386 0.37500000000000 158.925 > 81 82 Tb 0.62500000000000 0.43610941882386 0.37500000000000 158.925 > 81 83 Tb 0.12500000000000 0.93610941882386 0.37500000000000 158.925 > 81 84 Tb 0.62500000000000 0.93610941882386 0.37500000000000 158.925 > 81 85 Tb 0.18610941882386 0.12500000000000 0.12500000000000 158.925 > 85 86 Tb 0.68610941882386 0.12500000000000 0.12500000000000 158.925 > 85 87 Tb 0.18610941882386 0.62500000000000 0.12500000000000 158.925 > 85 88 Tb 0.68610941882386 0.62500000000000 0.12500000000000 158.925 > 85 89 Tb 0.12500000000000 0.31389058117614 0.87500000000000 158.925 > 89 90 Tb 0.62500000000000 0.31389058117614 0.87500000000000 158.925 > 89 91 Tb 0.12500000000000 0.81389058117614 0.87500000000000 158.925 > 89 92 Tb 0.62500000000000 0.81389058117614 0.87500000000000 158.925 > 89 93 Tb 0.06389058117614 0.12500000000000 0.62500000000000 158.925 > 93 94 Tb 0.56389058117614 0.12500000000000 0.62500000000000 158.925 > 93 95 Tb 0.06389058117614 0.62500000000000 0.62500000000000 158.925 > 93 96 Tb 0.56389058117614 0.62500000000000 0.62500000000000 158.925 > 93 97 Tb 0.37500000000000 0.18610941882386 0.87500000000000 158.925 > 81 98 Tb 0.87500000000000 0.18610941882386 0.87500000000000 158.925 > 81 99 Tb 0.37500000000000 0.68610941882386 0.87500000000000 158.925 > 81 100 Tb 0.87500000000000 0.68610941882386 0.87500000000000 158.925 > 81 101 Tb 0.43610941882386 0.37500000000000 0.62500000000000 158.925 > 85 102 Tb 0.93610941882386 0.37500000000000 0.62500000000000 158.925 > 85 103 Tb 0.43610941882386 0.87500000000000 0.62500000000000 158.925 > 85 104 Tb 0.93610941882386 0.87500000000000 0.62500000000000 158.925 > 85 105 Tb 0.37500000000000 0.06389058117614 0.37500000000000 158.925 > 89 106 Tb 0.87500000000000 0.06389058117614 0.37500000000000 158.925 > 89 107 Tb 0.37500000000000 0.56389058117614 0.37500000000000 158.925 > 89 108 Tb 0.87500000000000 0.56389058117614 0.37500000000000 158.925 > 89 109 Tb 0.31389058117614 0.37500000000000 0.12500000000000 158.925 > 93 110 Tb 0.81389058117614 0.37500000000000 0.12500000000000 158.925 > 93 111 Tb 0.31389058117614 0.87500000000000 0.12500000000000 158.925 > 93 112 Tb 0.81389058117614 0.87500000000000 0.12500000000000 158.925 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2159551 0.0000000 0.0000000 0.0000000 8.2159551 0.0000000 0.0000000 0.0000000 8.1331633 -------------------------- Born effective charges -------------------------- 1 Ca 2.4421279 -0.0794865 0.0000000 0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 2 Ca 2.4421279 0.0794865 0.0000000 -0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 3 S -2.2994800 0.1565436 -0.1758016 0.1373369 -2.8874623 0.2377896 -0.0568604 0.3713902 -2.6140249 4 S -2.2994800 -0.1565436 0.1758016 -0.1373369 -2.8874623 0.2377896 0.0568604 0.3713902 -2.6140249 5 S -2.8874623 -0.1373369 -0.2377896 -0.1565436 -2.2994800 -0.1758016 -0.3713902 -0.0568604 -2.6140249 6 S -2.8874623 -0.1373369 0.2377896 -0.1565436 -2.2994800 0.1758016 0.3713902 0.0568604 -2.6140249 7 S -2.8874623 0.1373369 0.2377896 0.1565436 -2.2994800 -0.1758016 0.3713902 -0.0568604 -2.6140249 8 S -2.2994800 -0.1565436 -0.1758016 -0.1373369 -2.8874623 -0.2377896 -0.0568604 -0.3713902 -2.6140249 9 S -2.2994800 0.1565436 0.1758016 0.1373369 -2.8874623 -0.2377896 0.0568604 -0.3713902 -2.6140249 10 S -2.8874623 0.1373369 -0.2377896 0.1565436 -2.2994800 0.1758016 -0.3713902 0.0568604 -2.6140249 11 Tb 4.1288936 -0.0000000 -0.3067676 -0.0000000 3.8028631 -0.0000000 -0.2794632 0.0000000 3.8089331 12 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 -0.3067676 0.0000000 -0.2794632 3.8089331 13 Tb 4.1288936 -0.0000000 0.3067676 -0.0000000 3.8028631 -0.0000000 0.2794632 0.0000000 3.8089331 14 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 0.3067676 0.0000000 0.2794632 3.8089331 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:31:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:44]------------------------- 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 -4.130396320000001 4.130396320000001 4.137729825000000 b 4.130396320000001 -4.130396320000001 4.137729825000000 c 4.130396320000001 4.130396320000001 -4.137729825000000 Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 S 0.13074100119460 0.73224184662132 0.75047447332395 32.065 4 S 0.61925899880540 0.86973347212935 0.10150084542672 32.065 5 S 0.26775815337868 0.01823262670263 0.39849915457328 32.065 6 S 0.61973347212936 0.86925899880540 0.60150084542672 32.065 7 S 0.48224184662132 0.38074100119460 0.25047447332395 32.065 8 S 0.76823262670263 0.51775815337868 0.89849915457328 32.065 9 S 0.98176737329737 0.38026652787065 0.24952552667605 32.065 10 S 0.13026652787065 0.23176737329737 0.74952552667605 32.065 11 Tb 0.24721883764772 0.62500000000000 0.12221883764772 158.925 12 Tb 0.37500000000000 0.49721883764772 0.62221883764772 158.925 13 Tb 0.50278116235228 0.12500000000000 0.87778116235228 158.925 14 Tb 0.87500000000000 0.75278116235228 0.37778116235228 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.521585280000004 0.000000000000000 0.000000000000000 b 0.000000000000000 16.521585280000004 0.000000000000000 c 0.000000000000000 0.000000000000000 8.275459650000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 8 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 9 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 1 10 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 1 11 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 1 12 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 1 13 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 5 14 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 5 15 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 5 16 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 5 17 S 0.33799382968767 0.03724340697431 0.05625418724598 32.065 > 17 18 S 0.83799382968767 0.03724340697431 0.05625418724598 32.065 > 17 19 S 0.33799382968767 0.53724340697431 0.05625418724598 32.065 > 17 20 S 0.83799382968767 0.53724340697431 0.05625418724598 32.065 > 17 21 S 0.08799382968767 0.46275659302569 0.69374581275402 32.065 > 21 22 S 0.58799382968767 0.46275659302569 0.69374581275402 32.065 > 21 23 S 0.08799382968767 0.96275659302569 0.69374581275402 32.065 > 21 24 S 0.58799382968767 0.96275659302569 0.69374581275402 32.065 > 21 25 S 0.03724340697431 0.16200617031233 0.94374581275402 32.065 > 25 26 S 0.53724340697431 0.16200617031233 0.94374581275402 32.065 > 25 27 S 0.03724340697431 0.66200617031233 0.94374581275402 32.065 > 25 28 S 0.53724340697431 0.66200617031233 0.94374581275402 32.065 > 25 29 S 0.21275659302569 0.08799382968767 0.44374581275402 32.065 > 29 30 S 0.71275659302569 0.08799382968767 0.44374581275402 32.065 > 29 31 S 0.21275659302569 0.58799382968767 0.44374581275402 32.065 > 29 32 S 0.71275659302569 0.58799382968767 0.44374581275402 32.065 > 29 33 S 0.03724340697431 0.08799382968767 0.30625418724598 32.065 > 33 34 S 0.53724340697431 0.08799382968767 0.30625418724598 32.065 > 33 35 S 0.03724340697431 0.58799382968767 0.30625418724598 32.065 > 33 36 S 0.53724340697431 0.58799382968767 0.30625418724598 32.065 > 33 37 S 0.16200617031233 0.28724340697431 0.19374581275402 32.065 > 37 38 S 0.66200617031233 0.28724340697431 0.19374581275402 32.065 > 37 39 S 0.16200617031233 0.78724340697431 0.19374581275402 32.065 > 37 40 S 0.66200617031233 0.78724340697431 0.19374581275402 32.065 > 37 41 S 0.41200617031233 0.21275659302569 0.55625418724598 32.065 > 41 42 S 0.91200617031233 0.21275659302569 0.55625418724598 32.065 > 41 43 S 0.41200617031233 0.71275659302569 0.55625418724598 32.065 > 41 44 S 0.91200617031233 0.71275659302569 0.55625418724598 32.065 > 41 45 S 0.21275659302569 0.16200617031233 0.80625418724598 32.065 > 45 46 S 0.71275659302569 0.16200617031233 0.80625418724598 32.065 > 45 47 S 0.21275659302569 0.66200617031233 0.80625418724598 32.065 > 45 48 S 0.71275659302569 0.66200617031233 0.80625418724598 32.065 > 45 49 S 0.08799382968767 0.28724340697431 0.55625418724598 32.065 > 17 50 S 0.58799382968767 0.28724340697431 0.55625418724598 32.065 > 17 51 S 0.08799382968767 0.78724340697431 0.55625418724598 32.065 > 17 52 S 0.58799382968767 0.78724340697431 0.55625418724598 32.065 > 17 53 S 0.33799382968767 0.21275659302569 0.19374581275402 32.065 > 21 54 S 0.83799382968767 0.21275659302569 0.19374581275402 32.065 > 21 55 S 0.33799382968767 0.71275659302569 0.19374581275402 32.065 > 21 56 S 0.83799382968767 0.71275659302569 0.19374581275402 32.065 > 21 57 S 0.28724340697431 0.41200617031233 0.44374581275402 32.065 > 25 58 S 0.78724340697431 0.41200617031233 0.44374581275402 32.065 > 25 59 S 0.28724340697431 0.91200617031233 0.44374581275402 32.065 > 25 60 S 0.78724340697431 0.91200617031233 0.44374581275402 32.065 > 25 61 S 0.46275659302569 0.33799382968767 0.94374581275402 32.065 > 29 62 S 0.96275659302569 0.33799382968767 0.94374581275402 32.065 > 29 63 S 0.46275659302569 0.83799382968767 0.94374581275402 32.065 > 29 64 S 0.96275659302569 0.83799382968767 0.94374581275402 32.065 > 29 65 S 0.28724340697431 0.33799382968767 0.80625418724598 32.065 > 33 66 S 0.78724340697431 0.33799382968767 0.80625418724598 32.065 > 33 67 S 0.28724340697431 0.83799382968767 0.80625418724598 32.065 > 33 68 S 0.78724340697431 0.83799382968767 0.80625418724598 32.065 > 33 69 S 0.41200617031233 0.03724340697431 0.69374581275402 32.065 > 37 70 S 0.91200617031233 0.03724340697431 0.69374581275402 32.065 > 37 71 S 0.41200617031233 0.53724340697431 0.69374581275402 32.065 > 37 72 S 0.91200617031233 0.53724340697431 0.69374581275402 32.065 > 37 73 S 0.16200617031233 0.46275659302569 0.05625418724598 32.065 > 41 74 S 0.66200617031233 0.46275659302569 0.05625418724598 32.065 > 41 75 S 0.16200617031233 0.96275659302569 0.05625418724598 32.065 > 41 76 S 0.66200617031233 0.96275659302569 0.05625418724598 32.065 > 41 77 S 0.46275659302569 0.41200617031233 0.30625418724598 32.065 > 45 78 S 0.96275659302569 0.41200617031233 0.30625418724598 32.065 > 45 79 S 0.46275659302569 0.91200617031233 0.30625418724598 32.065 > 45 80 S 0.96275659302569 0.91200617031233 0.30625418724598 32.065 > 45 81 Tb 0.12500000000000 0.43610941882386 0.37500000000000 158.925 > 81 82 Tb 0.62500000000000 0.43610941882386 0.37500000000000 158.925 > 81 83 Tb 0.12500000000000 0.93610941882386 0.37500000000000 158.925 > 81 84 Tb 0.62500000000000 0.93610941882386 0.37500000000000 158.925 > 81 85 Tb 0.18610941882386 0.12500000000000 0.12500000000000 158.925 > 85 86 Tb 0.68610941882386 0.12500000000000 0.12500000000000 158.925 > 85 87 Tb 0.18610941882386 0.62500000000000 0.12500000000000 158.925 > 85 88 Tb 0.68610941882386 0.62500000000000 0.12500000000000 158.925 > 85 89 Tb 0.12500000000000 0.31389058117614 0.87500000000000 158.925 > 89 90 Tb 0.62500000000000 0.31389058117614 0.87500000000000 158.925 > 89 91 Tb 0.12500000000000 0.81389058117614 0.87500000000000 158.925 > 89 92 Tb 0.62500000000000 0.81389058117614 0.87500000000000 158.925 > 89 93 Tb 0.06389058117614 0.12500000000000 0.62500000000000 158.925 > 93 94 Tb 0.56389058117614 0.12500000000000 0.62500000000000 158.925 > 93 95 Tb 0.06389058117614 0.62500000000000 0.62500000000000 158.925 > 93 96 Tb 0.56389058117614 0.62500000000000 0.62500000000000 158.925 > 93 97 Tb 0.37500000000000 0.18610941882386 0.87500000000000 158.925 > 81 98 Tb 0.87500000000000 0.18610941882386 0.87500000000000 158.925 > 81 99 Tb 0.37500000000000 0.68610941882386 0.87500000000000 158.925 > 81 100 Tb 0.87500000000000 0.68610941882386 0.87500000000000 158.925 > 81 101 Tb 0.43610941882386 0.37500000000000 0.62500000000000 158.925 > 85 102 Tb 0.93610941882386 0.37500000000000 0.62500000000000 158.925 > 85 103 Tb 0.43610941882386 0.87500000000000 0.62500000000000 158.925 > 85 104 Tb 0.93610941882386 0.87500000000000 0.62500000000000 158.925 > 85 105 Tb 0.37500000000000 0.06389058117614 0.37500000000000 158.925 > 89 106 Tb 0.87500000000000 0.06389058117614 0.37500000000000 158.925 > 89 107 Tb 0.37500000000000 0.56389058117614 0.37500000000000 158.925 > 89 108 Tb 0.87500000000000 0.56389058117614 0.37500000000000 158.925 > 89 109 Tb 0.31389058117614 0.37500000000000 0.12500000000000 158.925 > 93 110 Tb 0.81389058117614 0.37500000000000 0.12500000000000 158.925 > 93 111 Tb 0.31389058117614 0.87500000000000 0.12500000000000 158.925 > 93 112 Tb 0.81389058117614 0.87500000000000 0.12500000000000 158.925 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2159551 0.0000000 0.0000000 0.0000000 8.2159551 0.0000000 0.0000000 0.0000000 8.1331633 -------------------------- Born effective charges -------------------------- 1 Ca 2.4421279 -0.0794865 0.0000000 0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 2 Ca 2.4421279 0.0794865 0.0000000 -0.0794865 2.4421279 -0.0000000 0.0000000 0.0000000 2.8382335 3 S -2.2994800 0.1565436 -0.1758016 0.1373369 -2.8874623 0.2377896 -0.0568604 0.3713902 -2.6140249 4 S -2.2994800 -0.1565436 0.1758016 -0.1373369 -2.8874623 0.2377896 0.0568604 0.3713902 -2.6140249 5 S -2.8874623 -0.1373369 -0.2377896 -0.1565436 -2.2994800 -0.1758016 -0.3713902 -0.0568604 -2.6140249 6 S -2.8874623 -0.1373369 0.2377896 -0.1565436 -2.2994800 0.1758016 0.3713902 0.0568604 -2.6140249 7 S -2.8874623 0.1373369 0.2377896 0.1565436 -2.2994800 -0.1758016 0.3713902 -0.0568604 -2.6140249 8 S -2.2994800 -0.1565436 -0.1758016 -0.1373369 -2.8874623 -0.2377896 -0.0568604 -0.3713902 -2.6140249 9 S -2.2994800 0.1565436 0.1758016 0.1373369 -2.8874623 -0.2377896 0.0568604 -0.3713902 -2.6140249 10 S -2.8874623 0.1373369 -0.2377896 0.1565436 -2.2994800 0.1758016 -0.3713902 0.0568604 -2.6140249 11 Tb 4.1288936 -0.0000000 -0.3067676 -0.0000000 3.8028631 -0.0000000 -0.2794632 0.0000000 3.8089331 12 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 -0.3067676 0.0000000 -0.2794632 3.8089331 13 Tb 4.1288936 -0.0000000 0.3067676 -0.0000000 3.8028631 -0.0000000 0.2794632 0.0000000 3.8089331 14 Tb 3.8028631 -0.0000000 0.0000000 -0.0000000 4.1288936 0.3067676 0.0000000 0.2794632 3.8089331 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.63, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.215 ( -0.000 -0.000 0.000) 0.000 2.699 ( -0.000 -0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.748 ( -0.000 -0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.444 ( -0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.024 ( -0.000 -0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.743 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 7.029 ( -0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.729 ( -0.000 -0.000 0.000) 0.000 8.124 ( -0.000 -0.000 0.000) 0.000 8.337 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.878 ( -0.000 -0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -0.000 17.763 18.253) 25.469 0.532 ( -0.000 19.377 19.107) 27.212 0.941 ( -0.000 37.224 30.781) 48.302 2.222 ( 0.000 -0.288 1.679) 1.704 2.679 ( 0.000 -1.820 -1.724) 2.507 2.686 ( -0.000 -1.824 -3.606) 4.041 2.717 ( -0.000 1.090 -1.126) 1.567 2.779 ( 0.000 0.235 3.035) 3.044 2.847 ( 0.000 0.416 2.954) 2.983 3.426 ( 0.000 -4.979 0.141) 4.981 3.465 ( -0.000 0.259 -0.041) 0.262 3.724 ( -0.000 -0.336 -4.098) 4.112 4.234 ( -0.000 0.077 -1.323) 1.326 4.340 ( -0.000 6.361 -9.605) 11.521 4.533 ( -0.000 6.606 3.004) 7.257 5.006 ( -0.000 0.073 -0.154) 0.170 5.025 ( -0.000 4.381 -1.352) 4.585 5.181 ( 0.000 -3.943 2.883) 4.884 5.732 ( -0.000 1.666 -0.101) 1.669 5.788 ( 0.000 1.939 3.502) 4.004 5.966 ( -0.000 -1.874 -3.696) 4.144 5.991 ( -0.000 0.757 -2.711) 2.814 6.019 ( -0.000 3.433 -5.458) 6.448 6.312 ( 0.000 -2.142 -0.725) 2.261 6.315 ( 0.000 -1.466 1.292) 1.954 6.761 ( 0.000 -20.862 15.901) 26.231 6.955 ( 0.000 -9.492 -0.622) 9.513 6.989 ( 0.000 -2.322 -3.400) 4.117 7.199 ( -0.000 1.156 0.289) 1.191 7.305 ( 0.000 -6.475 -1.782) 6.715 7.421 ( -0.000 8.010 -3.346) 8.680 7.551 ( 0.000 0.215 6.121) 6.125 7.593 ( 0.000 2.880 7.673) 8.196 7.835 ( -0.000 9.168 3.086) 9.673 8.138 ( 0.000 -1.323 3.249) 3.508 8.344 ( -0.000 1.883 -1.127) 2.194 8.432 ( 0.000 -1.911 -0.022) 1.911 8.867 ( -0.000 1.748 -3.497) 3.910 9.010 ( 0.000 -2.720 -1.376) 3.048 9.036 ( -0.000 -0.259 -0.500) 0.563 9.210 ( 0.000 -2.319 -2.767) 3.610 9.369 ( -0.000 3.653 -3.231) 4.876 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.000 16.514 16.606) 23.419 1.025 ( -0.000 17.701 16.819) 24.417 1.787 ( -0.000 31.834 22.954) 39.247 2.272 ( 0.000 0.369 7.479) 7.488 2.577 ( -0.000 -2.728 -6.595) 7.137 2.636 ( 0.000 -3.944 -0.642) 3.996 2.728 ( -0.000 1.067 1.157) 1.574 2.821 ( 0.000 -1.489 3.177) 3.509 2.858 ( -0.000 -0.536 -1.048) 1.177 3.363 ( 0.000 -5.576 2.566) 6.138 3.460 ( 0.000 -0.806 -0.448) 0.922 3.681 ( -0.000 -0.095 -1.753) 1.756 4.202 ( -0.000 -0.929 -2.283) 2.465 4.319 ( -0.000 5.333 -4.278) 6.837 4.667 ( -0.000 4.226 5.094) 6.619 4.986 ( 0.000 -1.392 -2.170) 2.577 5.075 ( -0.000 6.078 -2.229) 6.474 5.159 ( -0.000 1.630 -3.883) 4.211 5.740 ( 0.000 -1.044 -1.494) 1.823 5.818 ( -0.000 0.654 -1.526) 1.660 5.882 ( -0.000 -0.786 -5.023) 5.084 5.999 ( -0.000 2.426 -1.645) 2.931 6.019 ( -0.000 3.867 1.119) 4.026 6.245 ( 0.000 -5.185 -1.653) 5.442 6.312 ( 0.000 -0.312 -0.120) 0.334 6.661 ( 0.000 -11.983 3.188) 12.400 6.819 ( 0.000 -9.080 0.185) 9.082 6.918 ( 0.000 -1.720 -2.222) 2.810 7.182 ( 0.000 -2.338 -0.996) 2.541 7.207 ( 0.000 -6.164 0.071) 6.165 7.522 ( -0.000 9.443 0.080) 9.443 7.656 ( 0.000 2.867 5.764) 6.438 7.781 ( -0.000 7.520 9.247) 11.918 7.993 ( -0.000 7.749 1.931) 7.986 8.174 ( 0.000 -2.272 5.791) 6.221 8.336 ( -0.000 -0.256 -2.527) 2.540 8.417 ( 0.000 0.099 0.615) 0.623 8.823 ( -0.000 2.953 -7.989) 8.517 8.949 ( 0.000 -5.270 1.230) 5.412 9.024 ( 0.000 -0.855 -0.281) 0.900 9.119 ( 0.000 -6.351 -1.717) 6.579 9.360 ( -0.000 1.571 -3.613) 3.940 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 14.149 14.175) 20.028 1.445 ( -0.000 14.665 12.661) 19.374 2.218 ( -0.000 8.648 1.884) 8.851 2.424 ( 0.000 -6.122 -7.384) 9.592 2.528 ( 0.000 2.488 6.021) 6.514 2.592 ( 0.000 4.019 9.392) 10.216 2.756 ( 0.000 -3.588 -4.185) 5.512 2.812 ( -0.000 6.356 6.436) 9.045 2.873 ( 0.000 -1.202 3.415) 3.620 3.348 ( 0.000 -3.826 3.243) 5.016 3.435 ( 0.000 -1.356 -0.630) 1.495 3.664 ( 0.000 -1.093 0.127) 1.101 4.161 ( -0.000 -0.662 -1.143) 1.321 4.397 ( -0.000 10.339 0.076) 10.339 4.760 ( -0.000 1.755 1.828) 2.534 4.898 ( -0.000 -2.357 -6.614) 7.021 5.103 ( -0.000 -0.063 -2.770) 2.771 5.139 ( -0.000 5.094 -2.893) 5.858 5.665 ( 0.000 -3.280 -2.450) 4.094 5.821 ( -0.000 0.490 -0.187) 0.525 5.827 ( -0.000 1.603 -4.212) 4.506 5.966 ( 0.000 -2.529 -3.749) 4.522 6.043 ( 0.000 -3.293 -1.750) 3.729 6.202 ( 0.000 0.750 2.915) 3.010 6.307 ( 0.000 -0.175 0.136) 0.222 6.565 ( 0.000 -4.528 -0.317) 4.539 6.740 ( 0.000 -4.716 2.638) 5.404 6.887 ( -0.000 -0.287 -0.673) 0.732 7.122 ( 0.000 -3.366 -1.615) 3.733 7.139 ( 0.000 -4.282 0.032) 4.282 7.661 ( -0.000 8.780 1.907) 8.984 7.774 ( 0.000 3.014 5.449) 6.227 7.999 ( -0.000 5.792 6.067) 8.388 8.076 ( -0.000 4.003 -0.400) 4.023 8.216 ( 0.000 -1.842 3.869) 4.285 8.315 ( -0.000 2.309 0.232) 2.321 8.437 ( -0.000 0.698 0.846) 1.097 8.742 ( -0.000 1.740 -7.854) 8.045 8.900 ( 0.000 -7.703 2.739) 8.175 8.973 ( 0.000 -6.850 -0.308) 6.857 9.043 ( -0.000 2.188 -2.974) 3.692 9.315 ( -0.000 -1.100 -3.312) 3.490 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -0.000 7.220 7.371) 10.318 1.739 ( -0.000 8.561 6.678) 10.858 2.228 ( 0.000 -6.678 -6.203) 9.114 2.280 ( -0.000 0.179 0.222) 0.285 2.503 ( -0.000 0.992 -1.116) 1.493 2.653 ( 0.000 -3.076 -2.735) 4.116 2.750 ( 0.000 1.574 2.682) 3.109 2.893 ( 0.000 -0.611 1.391) 1.519 3.070 ( -0.000 6.112 8.543) 10.504 3.332 ( 0.000 -1.804 0.636) 1.913 3.410 ( -0.000 -0.613 -1.137) 1.291 3.654 ( 0.000 -0.839 0.416) 0.936 4.174 ( 0.000 0.882 1.814) 2.017 4.561 ( -0.000 8.857 2.095) 9.102 4.722 ( -0.000 -2.599 -4.825) 5.481 4.818 ( -0.000 0.121 -1.944) 1.947 5.036 ( 0.000 -3.279 -1.453) 3.586 5.180 ( -0.000 2.672 -0.419) 2.705 5.630 ( 0.000 0.305 0.515) 0.598 5.753 ( 0.000 -4.711 -3.628) 5.946 5.830 ( -0.000 1.357 0.033) 1.358 5.871 ( 0.000 -2.163 -1.587) 2.683 6.005 ( -0.000 0.248 -1.298) 1.321 6.247 ( 0.000 0.392 1.319) 1.376 6.310 ( 0.000 -0.266 0.315) 0.413 6.525 ( 0.000 -0.989 -0.410) 1.070 6.760 ( 0.000 0.125 3.022) 3.024 6.880 ( -0.000 0.201 -0.654) 0.684 7.063 ( 0.000 -1.943 -1.067) 2.217 7.093 ( 0.000 -1.879 -0.222) 1.892 7.797 ( -0.000 6.608 2.180) 6.958 7.856 ( 0.000 0.196 1.626) 1.637 8.033 ( 0.000 -2.522 0.715) 2.622 8.089 ( -0.000 -0.452 -1.034) 1.128 8.302 ( -0.000 3.846 3.828) 5.427 8.359 ( -0.000 2.432 -2.285) 3.337 8.479 ( -0.000 2.901 3.316) 4.406 8.681 ( -0.000 0.609 -3.371) 3.425 8.774 ( 0.000 -9.491 -0.541) 9.507 8.925 ( 0.000 -0.655 -0.328) 0.733 9.055 ( -0.000 1.745 -0.291) 1.769 9.257 ( 0.000 -1.470 -1.685) 2.236 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 10.388 10.388 19.148) 24.134 0.904 ( 13.852 13.852 17.810) 26.476 1.536 ( 18.142 18.142 31.394) 40.544 2.271 ( 0.284 0.284 6.609) 6.621 2.589 ( -1.238 -1.238 -6.592) 6.820 2.682 ( -1.397 -1.397 0.207) 1.986 2.706 ( -0.176 -0.176 0.057) 0.256 2.837 ( -0.163 -0.163 4.839) 4.845 2.860 ( -0.332 -0.332 -1.459) 1.533 3.400 ( -4.016 -4.016 0.969) 5.761 3.468 ( 0.632 0.632 -0.383) 0.973 3.681 ( 0.524 0.524 -2.121) 2.247 4.211 ( -0.041 -0.041 -0.910) 0.912 4.278 ( 3.245 3.245 -6.830) 8.229 4.636 ( 2.065 2.065 7.522) 8.069 4.979 ( -0.429 -0.429 -1.715) 1.820 5.038 ( 4.231 4.231 -2.672) 6.553 5.150 ( 0.302 0.302 -4.606) 4.626 5.735 ( -0.373 -0.373 0.340) 0.628 5.820 ( -1.219 -1.219 -0.972) 1.980 5.906 ( 0.184 0.184 -6.200) 6.205 5.973 ( 3.200 3.200 2.139) 5.006 5.987 ( 1.543 1.543 -2.580) 3.379 6.298 ( -1.358 -1.358 -0.500) 1.984 6.310 ( 0.008 0.008 -0.925) 0.925 6.758 ( -14.225 -14.225 7.824) 21.586 6.868 ( -3.413 -3.413 -6.867) 8.394 7.008 ( -4.155 -4.155 0.959) 5.954 7.129 ( -4.380 -4.380 0.543) 6.218 7.242 ( -4.540 -4.540 -1.751) 6.656 7.450 ( 7.595 7.595 -0.160) 10.742 7.664 ( 0.832 0.832 8.586) 8.666 7.731 ( 3.411 3.411 8.433) 9.715 7.937 ( 7.324 7.324 1.741) 10.503 8.192 ( -1.041 -1.041 5.793) 5.977 8.340 ( 2.289 2.289 -1.876) 3.741 8.401 ( 0.953 0.953 -4.065) 4.283 8.795 ( 2.634 2.634 -8.580) 9.354 8.999 ( -1.736 -1.736 0.081) 2.457 9.000 ( -2.144 -2.144 -0.690) 3.109 9.223 ( -0.821 -0.821 0.140) 1.169 9.308 ( -1.245 -1.245 -2.812) 3.318 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 6.529 11.830 16.241) 21.127 1.320 ( 9.712 13.565 15.550) 22.806 2.070 ( 6.126 15.051 8.743) 18.453 2.466 ( 0.805 -0.364 3.689) 3.793 2.486 ( 0.094 1.905 9.765) 9.950 2.631 ( 0.878 -4.492 -1.328) 4.766 2.735 ( -1.818 2.830 2.765) 4.354 2.797 ( 0.237 -1.318 -4.861) 5.042 2.892 ( -0.632 -1.642 4.943) 5.247 3.371 ( -2.752 -3.062 1.732) 4.467 3.460 ( 1.457 -0.036 -1.630) 2.186 3.676 ( -0.194 -0.752 1.011) 1.275 4.191 ( 3.400 -0.476 -2.002) 3.974 4.273 ( -0.162 7.485 -2.402) 7.862 4.746 ( 1.170 1.577 4.200) 4.636 4.919 ( -1.407 -2.129 -5.637) 6.188 5.066 ( 2.056 4.698 -1.824) 5.443 5.108 ( 2.376 3.090 -4.567) 6.004 5.698 ( -2.434 -3.502 -1.477) 4.513 5.801 ( -0.317 0.580 0.181) 0.685 5.829 ( 1.104 0.468 -4.788) 4.936 5.971 ( 0.801 1.004 -2.589) 2.890 6.076 ( 0.563 1.128 3.861) 4.062 6.247 ( 1.650 -4.629 0.309) 4.924 6.308 ( -0.316 0.475 0.066) 0.575 6.645 ( -3.326 -10.674 0.625) 11.197 6.755 ( -9.093 -3.906 -0.467) 9.908 6.926 ( 0.971 -6.405 0.745) 6.521 7.100 ( -8.053 -1.643 -0.922) 8.271 7.162 ( -3.939 -3.922 -1.558) 5.773 7.581 ( 5.808 8.715 2.278) 10.718 7.781 ( 4.148 0.844 6.902) 8.097 7.906 ( 1.854 7.114 6.243) 9.645 8.037 ( 3.875 5.699 -0.199) 6.894 8.260 ( 1.195 -1.462 5.583) 5.894 8.327 ( 3.789 0.441 -2.141) 4.374 8.391 ( -0.745 4.700 -2.649) 5.446 8.713 ( 1.485 3.035 -9.034) 9.645 8.951 ( -1.372 -3.666 0.518) 3.948 8.990 ( -3.168 -0.489 -0.276) 3.218 9.142 ( 3.270 -8.779 -0.708) 9.395 9.281 ( -4.820 1.408 -3.025) 5.862 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 3.694 10.343 11.721) 16.063 1.664 ( 7.786 9.831 11.354) 16.916 2.247 ( 1.546 5.085 0.470) 5.335 2.333 ( 0.653 -4.842 -5.352) 7.246 2.513 ( 0.166 -3.697 -3.189) 4.885 2.664 ( -3.116 -0.526 -1.985) 3.732 2.732 ( 0.575 0.098 0.516) 0.779 2.893 ( -2.936 -2.217 4.856) 6.092 3.010 ( 4.478 7.132 13.837) 16.198 3.345 ( -1.089 -1.169 -1.640) 2.289 3.425 ( 1.247 -0.201 -2.989) 3.245 3.675 ( -0.615 -2.407 1.687) 3.003 4.186 ( 4.471 1.460 0.851) 4.780 4.411 ( 0.475 12.452 1.795) 12.590 4.757 ( 0.260 -2.323 -3.919) 4.563 4.815 ( -0.600 0.039 -3.210) 3.266 5.069 ( 1.697 -0.294 -2.631) 3.145 5.140 ( 1.001 4.049 1.304) 4.370 5.645 ( -0.777 -2.764 0.711) 2.958 5.781 ( -0.448 -0.510 -2.288) 2.386 5.825 ( -0.815 0.032 1.089) 1.360 5.933 ( -0.037 -4.162 -0.763) 4.231 6.033 ( 0.575 -4.874 -0.830) 4.977 6.241 ( 0.318 -0.141 1.504) 1.544 6.325 ( 0.823 -0.707 1.934) 2.218 6.530 ( -3.105 -4.004 -1.999) 5.447 6.753 ( -4.234 -0.675 3.789) 5.722 6.876 ( -0.647 -2.378 0.381) 2.494 7.052 ( -6.073 -2.269 -1.945) 6.768 7.094 ( -4.823 -3.569 -1.057) 6.092 7.729 ( 4.894 7.892 2.790) 9.696 7.866 ( 4.180 1.983 2.481) 5.250 8.023 ( -0.136 3.657 -1.300) 3.884 8.102 ( 2.436 1.948 0.802) 3.220 8.277 ( 4.608 2.566 1.338) 5.442 8.358 ( 3.817 1.260 1.281) 4.219 8.428 ( -0.633 4.834 -1.105) 4.999 8.652 ( 0.355 3.285 -5.575) 6.480 8.905 ( -1.114 -6.134 -0.174) 6.236 8.953 ( -1.504 -4.785 -0.754) 5.072 9.040 ( 0.931 -2.226 0.548) 2.474 9.248 ( -4.103 -0.667 -2.329) 4.765 ======================= Grid point 13 (9/75) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 4.343 0.500 1.157) 4.523 1.838 ( 4.497 -1.208 1.694) 4.955 2.194 ( 3.504 0.885 -1.201) 3.809 2.297 ( 1.332 -1.647 0.946) 2.320 2.494 ( -1.344 1.713 0.899) 2.356 2.614 ( -1.732 0.550 -1.298) 2.233 2.743 ( -2.132 0.362 -1.371) 2.560 2.886 ( -2.271 -2.097 0.010) 3.091 3.156 ( 3.500 -2.234 -0.600) 4.195 3.306 ( -0.148 1.529 -3.996) 4.281 3.405 ( 1.100 1.347 -0.139) 1.745 3.658 ( -0.624 -1.918 0.455) 2.068 4.208 ( 4.765 0.375 -1.728) 5.083 4.593 ( 0.561 5.708 1.837) 6.022 4.704 ( -0.108 -0.198 2.866) 2.875 4.810 ( 0.435 2.737 -0.322) 2.790 5.016 ( 0.989 -1.700 -1.591) 2.530 5.202 ( 0.146 -0.065 2.962) 2.966 5.645 ( -0.218 -1.547 1.445) 2.128 5.728 ( -1.562 -3.070 2.133) 4.051 5.839 ( -0.650 0.558 1.044) 1.351 5.886 ( 1.363 -3.369 2.649) 4.498 6.014 ( 0.490 -0.239 1.761) 1.843 6.246 ( -0.256 -0.093 -0.626) 0.683 6.324 ( 0.278 -2.183 1.400) 2.609 6.488 ( -4.066 0.062 -0.645) 4.118 6.777 ( 0.233 -1.233 -1.284) 1.796 6.869 ( -1.980 -0.679 1.519) 2.586 7.012 ( -5.534 0.493 -0.778) 5.610 7.047 ( -5.317 -1.701 -0.109) 5.583 7.844 ( 3.262 4.224 -0.150) 5.340 7.886 ( 4.825 -0.025 -1.340) 5.008 8.015 ( 0.772 2.274 -3.662) 4.379 8.094 ( 1.033 -2.644 1.435) 3.181 8.341 ( 3.172 1.035 -4.075) 5.267 8.373 ( 3.931 4.369 0.990) 5.960 8.496 ( 1.822 4.980 -1.522) 5.517 8.653 ( -1.191 1.518 0.001) 1.930 8.763 ( 1.803 -5.544 -2.747) 6.445 8.923 ( -1.582 -1.875 1.611) 2.935 9.057 ( -1.500 -0.300 2.197) 2.677 9.222 ( -3.561 0.010 0.323) 3.576 ======================= Grid point 14 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 5.987 -13.284 -8.833) 17.039 1.679 ( 6.311 -12.023 -8.230) 15.878 2.267 ( 0.448 0.952 -1.142) 1.553 2.338 ( 1.498 5.638 5.741) 8.185 2.529 ( -0.483 0.514 3.384) 3.457 2.654 ( -2.415 -0.423 -2.876) 3.779 2.709 ( 0.267 2.406 -0.544) 2.481 2.848 ( -2.075 -1.430 -2.441) 3.508 2.970 ( 3.735 -11.338 -9.299) 15.132 3.280 ( -1.560 3.658 -5.492) 6.781 3.428 ( 1.751 1.809 -0.264) 2.531 3.650 ( -0.538 0.420 0.157) 0.701 4.177 ( 4.017 0.416 -1.119) 4.190 4.536 ( 0.368 -9.040 -1.719) 9.209 4.787 ( 0.646 -0.430 2.858) 2.962 4.865 ( -0.358 1.178 4.074) 4.256 5.054 ( 0.187 6.719 1.747) 6.945 5.212 ( 0.584 -4.047 3.175) 5.176 5.637 ( -0.662 -0.528 2.523) 2.661 5.794 ( -2.210 1.254 3.339) 4.196 5.869 ( 1.567 -1.515 4.566) 5.060 5.915 ( -0.251 1.934 5.034) 5.399 6.047 ( 1.010 -0.701 3.453) 3.665 6.222 ( 0.783 -0.946 -1.798) 2.178 6.318 ( 0.698 -1.096 0.809) 1.530 6.503 ( -3.468 2.255 0.244) 4.144 6.702 ( -1.458 -1.650 -4.366) 4.890 6.873 ( -2.219 -0.522 0.582) 2.352 7.048 ( -4.526 2.106 -0.003) 4.992 7.051 ( -4.908 2.991 1.242) 5.880 7.790 ( 3.563 -5.247 -3.110) 7.064 7.844 ( 4.352 -2.140 -4.400) 6.548 8.019 ( 0.952 1.461 -1.902) 2.580 8.101 ( 0.606 1.480 0.312) 1.630 8.257 ( 3.058 -2.487 -5.944) 7.132 8.403 ( 1.302 -4.746 -4.027) 6.359 8.434 ( 3.200 -0.931 -0.109) 3.334 8.711 ( -1.316 6.569 0.820) 6.749 8.780 ( 2.256 8.048 -1.725) 8.534 8.933 ( -1.552 -0.371 2.060) 2.606 9.075 ( -0.880 -2.694 4.195) 5.063 9.266 ( -3.524 1.920 3.331) 5.215 ======================= Grid point 15 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 8.092 -17.762 -10.743) 22.280 1.342 ( 10.577 -16.843 -11.743) 23.096 2.201 ( 2.466 -12.705 -2.845) 13.252 2.330 ( 4.043 -13.700 -17.386) 22.501 2.504 ( -1.327 5.151 5.399) 7.579 2.603 ( 0.611 2.353 2.513) 3.496 2.726 ( -1.939 -1.423 -2.773) 3.671 2.808 ( 0.782 1.886 -0.586) 2.124 2.849 ( -0.000 0.356 0.604) 0.701 3.259 ( -3.633 5.205 -5.352) 8.302 3.453 ( 1.860 2.215 -0.254) 2.904 3.671 ( -0.327 1.303 1.237) 1.826 4.201 ( 2.611 1.368 1.562) 3.336 4.409 ( 0.690 -7.319 1.664) 7.538 4.740 ( 1.354 -5.013 -2.078) 5.593 4.933 ( -2.995 2.527 0.321) 3.932 5.153 ( 0.939 0.023 3.770) 3.886 5.196 ( 1.924 -3.399 2.763) 4.785 5.700 ( -1.656 1.588 4.246) 4.826 5.818 ( -1.860 -0.541 1.803) 2.646 5.913 ( 2.300 -1.562 5.358) 6.036 6.024 ( 0.237 -0.190 4.120) 4.131 6.081 ( 2.683 -1.724 1.480) 3.516 6.188 ( 1.006 1.678 0.107) 1.960 6.319 ( 0.812 -0.401 1.068) 1.400 6.532 ( -2.924 2.647 -2.382) 4.608 6.684 ( -5.207 5.847 -0.493) 7.845 6.892 ( -1.181 1.263 1.946) 2.603 7.080 ( -6.155 3.016 -0.332) 6.862 7.112 ( -3.512 4.174 0.109) 5.456 7.668 ( 4.158 -7.068 -2.002) 8.441 7.735 ( 3.800 -3.940 -4.865) 7.323 7.923 ( 2.431 -8.745 -5.439) 10.582 8.091 ( 1.581 -2.119 -0.716) 2.739 8.166 ( 3.166 -0.344 -5.681) 6.513 8.312 ( -0.576 2.311 -3.039) 3.861 8.428 ( 1.575 -1.538 -0.146) 2.206 8.813 ( -0.476 6.998 -0.913) 7.073 8.859 ( 0.512 6.078 -0.120) 6.101 8.969 ( -2.004 2.381 0.957) 3.256 9.118 ( 1.876 -0.948 6.119) 6.470 9.335 ( -4.125 0.323 3.976) 5.738 ======================= Grid point 16 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 10.921 -20.396 -9.757) 25.109 0.947 ( 18.529 -18.605 -10.097) 28.132 1.594 ( 13.956 -38.582 -16.180) 44.104 2.216 ( -0.014 0.488 -2.162) 2.217 2.626 ( -1.452 4.374 2.102) 5.065 2.657 ( -0.736 1.862 2.164) 2.948 2.703 ( -2.022 0.073 -0.089) 2.025 2.793 ( 1.199 0.331 -1.813) 2.199 2.860 ( 0.823 -0.676 -1.171) 1.583 3.303 ( -4.988 7.539 -1.276) 9.129 3.470 ( 1.013 0.618 -0.205) 1.204 3.716 ( -0.058 1.291 2.477) 2.794 4.219 ( -0.761 -0.510 0.459) 1.025 4.424 ( 5.569 1.028 6.346) 8.505 4.631 ( -0.831 -8.109 0.183) 8.154 4.936 ( -4.353 3.293 -5.380) 7.664 5.141 ( 4.455 -5.476 2.036) 7.347 5.191 ( 1.170 -2.648 0.328) 2.913 5.740 ( -1.761 -0.797 0.802) 2.093 5.846 ( 1.738 -1.899 2.126) 3.339 5.970 ( 3.080 0.251 3.791) 4.891 6.013 ( 1.977 -1.797 0.745) 2.773 6.060 ( 0.608 -3.162 3.620) 4.845 6.261 ( -0.920 4.301 0.391) 4.415 6.325 ( 2.040 -0.691 0.120) 2.157 6.512 ( -9.022 3.170 -5.973) 11.275 6.822 ( -2.395 11.613 1.239) 11.922 6.959 ( -0.531 2.283 3.735) 4.409 7.111 ( -7.834 1.589 -0.121) 7.994 7.168 ( -4.102 6.012 -1.543) 7.440 7.562 ( 4.633 -5.763 -0.269) 7.400 7.619 ( 2.263 -5.283 -3.015) 6.490 7.714 ( 5.453 -10.237 -4.654) 12.497 8.011 ( 6.605 -6.611 -2.296) 9.624 8.109 ( -0.447 1.576 -3.025) 3.440 8.340 ( -2.929 6.343 -3.369) 7.756 8.397 ( 1.698 -2.728 0.234) 3.222 8.854 ( -0.434 3.384 -2.239) 4.081 8.952 ( -1.055 5.060 1.402) 5.356 9.010 ( -2.252 1.394 1.157) 2.890 9.208 ( 5.002 3.456 4.551) 7.595 9.370 ( -5.543 -2.714 3.245) 6.973 ======================= Grid point 17 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 18.472 -18.472 -0.000) 26.123 0.607 ( 21.961 -21.961 -0.000) 31.057 0.932 ( 33.638 -33.638 -0.000) 47.572 2.209 ( -0.349 0.349 0.000) 0.493 2.673 ( -1.692 1.692 0.000) 2.393 2.707 ( -1.189 1.189 0.000) 1.682 2.719 ( -2.168 2.168 0.000) 3.066 2.779 ( 0.939 -0.939 -0.000) 1.328 2.823 ( 1.474 -1.474 -0.000) 2.085 3.389 ( -5.237 5.237 0.000) 7.406 3.468 ( 0.334 -0.334 -0.000) 0.473 3.753 ( -0.740 0.740 0.000) 1.047 4.221 ( -0.921 0.921 0.000) 1.302 4.496 ( 3.772 -3.772 -0.000) 5.334 4.606 ( -1.504 1.504 0.000) 2.127 4.902 ( -3.656 3.656 0.000) 5.170 5.083 ( 5.067 -5.067 -0.000) 7.166 5.131 ( 4.032 -4.032 -0.000) 5.702 5.732 ( 0.328 -0.328 -0.000) 0.464 5.800 ( 4.219 -4.219 -0.000) 5.966 6.000 ( 0.386 -0.386 -0.000) 0.546 6.036 ( 1.554 -1.554 -0.000) 2.197 6.081 ( -2.192 2.192 0.000) 3.100 6.279 ( 2.832 -2.832 -0.000) 4.005 6.309 ( -1.791 1.791 0.000) 2.534 6.488 ( -4.722 4.722 0.000) 6.678 6.972 ( -5.696 5.696 0.000) 8.055 7.015 ( -1.388 1.388 0.000) 1.963 7.119 ( -2.467 2.467 0.000) 3.489 7.254 ( -7.809 7.809 0.000) 11.043 7.512 ( 5.635 -5.635 -0.000) 7.969 7.529 ( 3.036 -3.036 -0.000) 4.294 7.551 ( 5.281 -5.281 -0.000) 7.468 7.894 ( 8.089 -8.089 -0.000) 11.440 8.108 ( -1.082 1.082 0.000) 1.530 8.366 ( 2.022 -2.022 -0.000) 2.860 8.384 ( -4.289 4.289 0.000) 6.066 8.864 ( -1.023 1.023 0.000) 1.447 9.012 ( -2.460 2.460 0.000) 3.479 9.033 ( -0.452 0.452 0.000) 0.640 9.313 ( -0.487 0.487 0.000) 0.688 9.348 ( -1.003 1.003 0.000) 1.418 ======================= Grid point 20 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 8.051 8.051 12.626) 17.002 1.657 ( 10.504 10.504 12.922) 19.689 2.212 ( 5.870 5.870 2.523) 8.677 2.368 ( -2.142 -2.142 -5.167) 5.990 2.572 ( -1.989 -1.989 -6.267) 6.869 2.619 ( -1.982 -1.982 1.049) 2.993 2.742 ( -0.690 -0.690 -2.537) 2.718 2.884 ( -2.391 -2.391 9.632) 10.209 2.994 ( 5.640 5.640 13.420) 15.611 3.343 ( -0.922 -0.922 -2.330) 2.670 3.437 ( 0.772 0.772 -4.003) 4.149 3.689 ( -2.052 -2.052 2.555) 3.867 4.257 ( 5.820 5.820 0.118) 8.232 4.273 ( 4.982 4.982 1.246) 7.155 4.785 ( 0.212 0.212 0.074) 0.309 4.801 ( -2.035 -2.035 -7.684) 8.206 5.097 ( 2.794 2.794 1.677) 4.292 5.105 ( 2.650 2.650 -1.724) 4.125 5.662 ( -2.175 -2.175 1.103) 3.267 5.782 ( -0.090 -0.090 -2.858) 2.861 5.814 ( -0.943 -0.943 2.405) 2.750 5.953 ( -0.390 -0.390 -0.287) 0.622 6.082 ( -3.980 -3.980 -0.197) 5.631 6.261 ( -0.131 -0.131 -0.257) 0.316 6.337 ( 0.906 0.906 3.467) 3.697 6.559 ( -7.100 -7.100 -4.867) 11.159 6.682 ( -3.517 -3.517 6.324) 8.045 6.925 ( -3.158 -3.158 0.805) 4.538 6.997 ( -4.282 -4.282 -0.956) 6.130 7.079 ( -4.075 -4.075 -2.548) 6.301 7.711 ( 7.072 7.072 3.379) 10.557 7.890 ( 1.138 1.138 2.506) 2.979 7.996 ( 6.066 6.066 -0.953) 8.632 8.090 ( 4.293 4.293 0.668) 6.107 8.335 ( 1.921 1.921 -1.849) 3.286 8.346 ( 3.050 3.050 0.621) 4.358 8.394 ( 3.082 3.082 2.036) 4.810 8.623 ( 2.079 2.079 -7.579) 8.130 8.936 ( -2.616 -2.616 1.330) 3.931 8.949 ( -2.317 -2.317 -0.099) 3.279 9.153 ( -2.997 -2.997 -3.747) 5.658 9.164 ( -3.093 -3.093 -0.058) 4.375 ======================= Grid point 21 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 5.711 6.545 7.329) 11.365 1.906 ( 7.704 4.320 6.812) 11.154 2.263 ( 4.669 -1.541 -2.263) 5.412 2.332 ( 1.163 2.600 1.892) 3.419 2.455 ( -1.175 -1.179 -4.621) 4.912 2.582 ( -3.966 -1.358 -2.419) 4.840 2.706 ( -2.593 -0.673 -1.576) 3.108 2.888 ( -3.785 -4.080 1.478) 5.758 3.210 ( 3.908 1.661 4.219) 5.986 3.287 ( 0.538 1.616 -6.096) 6.329 3.402 ( 1.478 1.599 -1.572) 2.686 3.679 ( -2.215 -3.452 1.345) 4.316 4.302 ( 11.087 1.244 0.143) 11.157 4.462 ( 1.610 14.062 2.877) 14.443 4.702 ( -1.162 -0.804 -1.241) 1.881 4.777 ( -0.669 0.716 -1.501) 1.793 5.093 ( 3.412 -2.821 0.216) 4.432 5.183 ( -0.128 2.672 3.775) 4.627 5.668 ( 0.152 -1.564 3.052) 3.432 5.744 ( -2.902 -2.904 0.066) 4.106 5.825 ( -3.290 -2.776 2.556) 5.006 5.952 ( 0.045 -3.443 3.563) 4.955 6.017 ( -2.717 -2.420 0.907) 3.750 6.257 ( 1.971 0.498 -0.844) 2.201 6.371 ( 0.049 -4.210 1.988) 4.656 6.432 ( -6.048 -2.012 -0.710) 6.414 6.756 ( -1.966 1.694 3.484) 4.344 6.882 ( -0.635 -3.586 1.079) 3.798 6.940 ( -5.651 -2.518 -2.287) 6.596 6.998 ( -6.323 -2.829 -1.404) 7.068 7.839 ( 5.749 5.347 1.765) 8.047 7.909 ( 1.178 2.618 -1.521) 3.249 8.016 ( 6.534 4.012 -5.630) 9.512 8.150 ( 2.899 1.004 0.790) 3.168 8.346 ( 3.296 3.183 -1.249) 4.749 8.385 ( 3.920 4.148 -3.811) 6.863 8.455 ( 4.539 3.476 1.005) 5.804 8.594 ( -0.349 5.084 -3.336) 6.091 8.881 ( -0.389 -7.055 -1.667) 7.259 8.929 ( -2.751 -2.390 1.177) 3.830 9.058 ( -0.693 -3.622 1.761) 4.087 9.158 ( -6.034 -0.216 0.337) 6.048 ======================= Grid point 22 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 7.782 -5.858 -1.421) 9.843 1.895 ( 6.777 -6.577 -3.113) 9.943 2.254 ( 3.900 2.623 -0.943) 4.793 2.335 ( 1.745 -0.899 0.835) 2.133 2.490 ( -2.315 4.093 2.584) 5.365 2.572 ( -3.501 3.232 0.561) 4.798 2.675 ( -2.944 0.114 -2.111) 3.625 2.842 ( -2.315 -2.117 -1.500) 3.477 3.150 ( 2.807 -6.485 -5.824) 9.157 3.227 ( 0.078 2.374 -7.208) 7.589 3.428 ( 2.118 2.115 -0.303) 3.009 3.644 ( -1.997 -2.133 -0.127) 2.925 4.275 ( 10.567 -0.709 -2.826) 10.961 4.610 ( 0.429 1.361 -0.274) 1.453 4.755 ( -1.572 2.476 2.614) 3.929 4.823 ( 0.986 7.978 2.701) 8.480 5.036 ( 1.916 -5.290 1.007) 5.716 5.246 ( -1.102 -1.053 3.613) 3.921 5.663 ( -0.275 -3.811 2.767) 4.717 5.753 ( -3.311 -0.660 4.446) 5.582 5.846 ( -3.937 0.267 5.009) 6.377 5.954 ( 1.133 -3.839 4.158) 5.772 6.054 ( -0.785 0.198 4.681) 4.751 6.247 ( 1.389 0.542 -1.138) 1.876 6.337 ( -1.609 -2.116 1.984) 3.317 6.445 ( -1.509 -0.950 2.412) 2.999 6.734 ( -0.457 -3.617 -4.312) 5.646 6.853 ( -3.074 -2.593 -0.254) 4.029 6.929 ( -5.426 3.305 1.040) 6.438 6.975 ( -5.223 -0.334 0.832) 5.299 7.861 ( 3.475 1.275 -3.545) 5.125 7.931 ( 4.943 0.158 -2.888) 5.727 7.998 ( 3.203 4.806 -2.831) 6.432 8.135 ( 3.626 -2.232 -0.813) 4.335 8.310 ( 2.225 -0.244 -5.245) 5.703 8.401 ( 3.570 3.932 -4.169) 6.752 8.530 ( 5.111 5.963 -1.143) 7.936 8.625 ( -1.626 1.871 -1.321) 2.809 8.745 ( 1.486 -2.532 -3.544) 4.602 8.918 ( -3.285 -1.671 1.274) 3.900 9.087 ( -1.303 -1.484 5.611) 5.948 9.187 ( -4.881 0.775 3.865) 6.274 ======================= Grid point 23 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 9.830 -16.469 -6.046) 20.110 1.708 ( 13.007 -12.129 -6.468) 18.924 2.240 ( 0.293 0.855 -3.581) 3.693 2.404 ( -1.070 4.814 3.240) 5.901 2.558 ( -1.217 -1.560 -1.314) 2.375 2.580 ( -0.935 -0.061 -1.015) 1.382 2.711 ( -0.233 3.426 1.787) 3.871 2.806 ( -0.531 -0.183 -1.348) 1.460 2.915 ( 2.883 -11.966 -5.742) 13.581 3.160 ( -2.092 2.745 -7.551) 8.303 3.449 ( 2.473 2.556 -0.756) 3.636 3.637 ( -2.195 1.020 0.347) 2.445 4.254 ( 8.336 0.823 -0.202) 8.379 4.534 ( 1.681 -8.182 -0.310) 8.359 4.801 ( -1.166 1.003 -0.891) 1.778 4.886 ( -0.349 -3.567 0.662) 3.644 5.081 ( -0.928 8.713 1.831) 8.951 5.260 ( -0.884 -2.829 2.741) 4.037 5.686 ( -0.323 -1.964 5.704) 6.041 5.788 ( -2.832 -0.248 2.397) 3.718 5.937 ( -3.991 -1.181 4.888) 6.420 6.003 ( 0.861 1.548 7.724) 7.924 6.116 ( 2.142 0.539 3.749) 4.351 6.245 ( 3.023 -0.883 0.408) 3.176 6.347 ( 1.618 -1.391 1.378) 2.541 6.466 ( -3.219 0.774 2.139) 3.942 6.605 ( -2.885 -4.725 -4.647) 7.228 6.851 ( -2.756 1.321 1.360) 3.345 6.971 ( -5.760 1.565 0.634) 6.002 7.010 ( -2.818 3.588 -0.025) 4.562 7.800 ( 4.906 -1.983 -4.569) 6.991 7.847 ( 4.755 -4.197 -3.925) 7.459 8.016 ( 1.835 0.490 -2.040) 2.787 8.104 ( 2.068 0.820 -1.656) 2.773 8.229 ( 3.031 -1.217 -4.821) 5.823 8.329 ( 0.781 -4.117 -6.331) 7.592 8.506 ( 4.660 -3.828 0.306) 6.038 8.681 ( 0.867 10.589 -3.459) 11.173 8.769 ( -1.047 7.541 -1.616) 7.783 8.917 ( -4.369 -0.407 0.770) 4.455 9.153 ( 0.845 -1.068 6.670) 6.808 9.264 ( -4.521 0.752 5.035) 6.808 ======================= Grid point 24 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 12.966 -19.183 -5.502) 23.799 1.435 ( 18.359 -15.598 -5.077) 24.620 2.201 ( 1.878 -3.106 -4.287) 5.617 2.249 ( 11.763 -21.963 -7.000) 25.879 2.531 ( -3.405 4.645 3.137) 6.559 2.612 ( -2.090 2.180 -0.426) 3.050 2.696 ( 0.866 -1.990 0.079) 2.172 2.784 ( -0.530 1.644 -2.013) 2.653 2.877 ( 0.437 0.476 2.103) 2.200 3.127 ( -5.632 5.806 -4.294) 9.158 3.474 ( 1.800 1.733 -0.380) 2.527 3.674 ( -2.326 2.555 1.245) 3.673 4.257 ( 4.459 -1.520 -0.338) 4.723 4.475 ( 2.847 -1.876 4.103) 5.335 4.741 ( 1.703 -7.005 -0.905) 7.266 4.843 ( -4.426 1.320 -4.286) 6.301 5.201 ( 0.488 4.054 1.342) 4.298 5.246 ( 0.316 -3.165 1.409) 3.479 5.722 ( -1.499 -1.062 2.147) 2.826 5.843 ( -0.877 1.240 4.596) 4.840 5.978 ( -2.200 0.513 2.576) 3.426 6.097 ( 3.098 -1.357 4.495) 5.625 6.160 ( 5.306 -2.139 1.108) 5.827 6.221 ( 2.192 -1.692 0.771) 2.875 6.332 ( -1.306 -1.178 -0.240) 1.775 6.472 ( 1.064 -3.575 -1.261) 3.937 6.585 ( -9.774 8.614 0.578) 13.041 6.918 ( -1.369 2.784 3.858) 4.951 7.003 ( -4.722 1.957 0.558) 5.141 7.046 ( -3.572 3.916 -2.301) 5.779 7.698 ( 5.987 -3.918 -3.714) 8.061 7.735 ( 3.498 -5.441 -2.589) 6.967 7.943 ( 5.944 -9.227 0.041) 10.976 8.088 ( 1.354 -0.854 -1.170) 1.983 8.167 ( 3.900 -1.771 -2.806) 5.120 8.207 ( -3.348 3.165 -6.598) 8.047 8.471 ( 3.342 -2.705 0.306) 4.310 8.771 ( 0.461 8.498 -2.876) 8.983 8.854 ( -2.878 5.805 -0.062) 6.479 8.935 ( -4.800 2.150 0.636) 5.297 9.232 ( 3.025 1.620 4.351) 5.541 9.321 ( -5.036 -1.473 3.632) 6.382 ======================= Grid point 25 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 17.834 -17.834 -0.000) 25.221 1.167 ( 19.406 -19.406 -0.000) 27.444 1.777 ( 28.344 -28.344 -0.000) 40.085 2.200 ( -0.214 0.214 0.000) 0.302 2.610 ( -3.173 3.173 0.000) 4.487 2.645 ( -2.994 2.994 0.000) 4.235 2.686 ( -0.081 0.081 0.000) 0.114 2.787 ( -0.486 0.486 0.000) 0.687 2.872 ( 1.913 -1.913 -0.000) 2.705 3.203 ( -7.944 7.944 0.000) 11.235 3.479 ( 0.402 -0.402 -0.000) 0.568 3.720 ( -2.053 2.053 0.000) 2.903 4.223 ( 1.682 -1.682 -0.000) 2.379 4.553 ( -1.941 1.941 0.000) 2.745 4.626 ( 5.441 -5.441 -0.000) 7.694 4.823 ( -2.356 2.356 0.000) 3.332 5.215 ( 1.832 -1.832 -0.000) 2.591 5.215 ( 3.596 -3.596 -0.000) 5.086 5.730 ( -0.475 0.475 0.000) 0.672 5.892 ( 0.526 -0.526 -0.000) 0.744 6.006 ( -0.452 0.452 0.000) 0.639 6.095 ( 5.079 -5.079 -0.000) 7.183 6.097 ( 3.175 -3.175 -0.000) 4.490 6.245 ( -2.506 2.506 0.000) 3.544 6.315 ( -1.119 1.119 0.000) 1.583 6.423 ( 1.805 -1.805 -0.000) 2.553 6.736 ( -10.820 10.820 0.000) 15.302 6.985 ( -0.824 0.824 0.000) 1.166 7.043 ( -3.180 3.180 0.000) 4.497 7.075 ( -5.466 5.466 0.000) 7.731 7.619 ( 4.536 -4.536 -0.000) 6.415 7.642 ( 4.647 -4.647 -0.000) 6.571 7.800 ( 10.401 -10.401 -0.000) 14.710 8.062 ( 1.883 -1.883 -0.000) 2.663 8.104 ( 3.395 -3.395 -0.000) 4.801 8.238 ( -6.181 6.181 0.000) 8.741 8.435 ( 2.891 -2.891 -0.000) 4.089 8.821 ( -2.252 2.252 0.000) 3.185 8.920 ( -4.210 4.210 0.000) 5.954 8.984 ( -3.330 3.330 0.000) 4.710 9.308 ( 0.102 -0.102 -0.000) 0.145 9.313 ( -1.467 1.467 0.000) 2.075 ======================= Grid point 30 (20/75) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 4.646 4.646 3.860) 7.621 2.009 ( 1.036 1.036 0.047) 1.466 2.326 ( 2.461 2.461 -4.702) 5.850 2.328 ( 0.034 0.034 -3.360) 3.361 2.412 ( 1.368 1.368 3.657) 4.138 2.516 ( -2.023 -2.023 0.679) 2.941 2.651 ( -1.737 -1.737 -0.882) 2.610 2.841 ( -2.620 -2.620 -1.592) 4.033 3.199 ( 1.593 1.593 -8.623) 8.913 3.224 ( -0.787 -0.787 -3.551) 3.721 3.428 ( 2.332 2.332 0.039) 3.298 3.647 ( -3.322 -3.322 -0.415) 4.716 4.460 ( 6.073 6.073 -0.273) 8.592 4.477 ( 6.839 6.839 -3.630) 10.331 4.741 ( 1.713 1.713 5.672) 6.168 4.764 ( 0.410 0.410 -0.229) 0.623 5.128 ( -1.610 -1.610 1.701) 2.842 5.223 ( -1.580 -1.580 2.998) 3.740 5.712 ( -4.268 -4.268 3.892) 7.182 5.715 ( -0.902 -0.902 3.273) 3.513 5.807 ( -4.166 -4.166 4.846) 7.629 6.013 ( -1.767 -1.767 4.651) 5.280 6.025 ( -0.048 -0.048 4.339) 4.339 6.233 ( -2.821 -2.821 -1.245) 4.180 6.356 ( 0.336 0.336 1.809) 1.870 6.451 ( -0.136 -0.136 4.459) 4.463 6.771 ( -0.862 -0.862 -0.972) 1.559 6.824 ( -4.034 -4.034 -3.524) 6.705 6.890 ( -2.311 -2.311 2.276) 3.983 6.924 ( -2.039 -2.039 0.342) 2.904 7.883 ( 2.533 2.533 -4.057) 5.411 7.920 ( 3.945 3.945 -0.897) 5.650 8.030 ( 5.138 5.138 -4.792) 8.704 8.171 ( 0.895 0.895 -2.246) 2.577 8.340 ( 2.322 2.322 -3.728) 4.968 8.401 ( 4.852 4.852 -4.109) 7.998 8.508 ( 3.096 3.096 -1.230) 4.548 8.568 ( 4.009 4.009 -3.209) 6.515 8.845 ( -3.615 -3.615 -1.953) 5.473 8.873 ( -3.882 -3.882 -1.578) 5.713 9.089 ( -1.403 -1.403 6.264) 6.571 9.139 ( -1.977 -1.977 4.897) 5.639 ======================= Grid point 31 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 8.147 -10.370 -1.470) 13.269 1.970 ( 8.210 -3.571 -1.009) 9.010 2.227 ( 0.004 0.407 -6.051) 6.065 2.307 ( -5.352 4.208 -2.665) 7.311 2.498 ( -0.703 3.030 0.873) 3.231 2.542 ( -2.721 0.788 1.813) 3.363 2.674 ( 1.330 2.475 3.771) 4.703 2.789 ( -1.193 -0.158 -2.789) 3.037 3.085 ( 1.091 -4.322 -6.991) 8.291 3.136 ( -0.523 -1.660 -5.549) 5.816 3.454 ( 2.570 1.881 -0.285) 3.197 3.597 ( -3.445 -1.290 -1.354) 3.920 4.414 ( 13.616 -1.842 -1.650) 13.839 4.599 ( -1.180 5.375 -0.766) 5.556 4.751 ( 2.029 -0.665 -0.732) 2.257 4.872 ( -0.678 9.121 2.052) 9.374 5.061 ( -0.017 -9.675 0.304) 9.680 5.224 ( -7.929 -0.959 0.612) 8.010 5.733 ( 0.131 -3.658 7.742) 8.564 5.760 ( -1.747 -0.412 4.149) 4.520 5.872 ( -3.748 -0.046 6.283) 7.316 6.004 ( -2.664 -2.073 2.152) 4.003 6.114 ( 0.568 2.107 4.971) 5.429 6.228 ( -2.061 0.509 1.679) 2.706 6.398 ( 3.272 -1.152 3.833) 5.170 6.496 ( 0.801 -2.275 3.730) 4.442 6.669 ( 0.415 -6.229 -3.867) 7.344 6.776 ( -6.284 1.020 -0.765) 6.412 6.904 ( -1.029 -0.348 1.420) 1.788 6.942 ( -2.097 2.355 1.242) 3.390 7.852 ( 3.914 1.257 -4.712) 6.253 7.939 ( 0.748 3.002 -2.951) 4.275 8.001 ( 5.706 -0.171 -4.961) 7.563 8.139 ( -0.284 1.599 -3.327) 3.702 8.295 ( 5.594 -1.937 -3.279) 6.767 8.388 ( 3.069 0.260 -3.930) 4.993 8.557 ( 1.713 8.417 -2.603) 8.976 8.591 ( 1.212 3.844 -2.289) 4.635 8.718 ( 1.072 -5.846 -2.429) 6.420 8.843 ( -7.726 -0.087 -1.006) 7.792 9.171 ( 0.501 -0.598 6.801) 6.845 9.209 ( -2.382 0.327 6.109) 6.565 ======================= Grid point 32 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 13.048 -16.668 -2.667) 21.334 1.834 ( 13.428 -11.119 -2.525) 17.616 2.188 ( -0.651 2.041 -3.298) 3.932 2.381 ( -7.574 7.260 0.588) 10.508 2.517 ( 1.642 -0.327 -1.515) 2.258 2.560 ( -2.463 -0.680 0.777) 2.671 2.734 ( -0.512 1.821 -1.253) 2.269 2.802 ( 0.033 3.531 1.576) 3.867 2.896 ( 3.844 -10.991 -2.828) 11.982 3.055 ( -0.238 -0.324 -4.369) 4.388 3.472 ( 1.939 1.772 -0.472) 2.669 3.594 ( -4.252 2.204 -0.099) 4.790 4.379 ( 10.222 -1.895 -0.695) 10.420 4.582 ( 4.213 -5.803 1.568) 7.340 4.744 ( -2.504 2.838 -2.431) 4.498 4.892 ( 1.353 -9.484 -0.621) 9.600 5.071 ( -2.031 12.490 0.228) 12.656 5.217 ( -8.750 -0.789 0.246) 8.789 5.762 ( 2.401 -3.978 2.593) 5.321 5.824 ( 0.047 0.249 5.593) 5.599 5.911 ( -5.293 -0.051 2.163) 5.718 6.097 ( -3.099 3.185 6.809) 8.131 6.197 ( 3.179 2.585 2.067) 4.589 6.251 ( -0.986 2.162 -1.401) 2.758 6.407 ( 0.699 -3.341 2.176) 4.047 6.467 ( 1.963 -6.661 0.646) 6.975 6.558 ( 2.341 -4.034 -0.962) 4.762 6.825 ( -5.110 4.172 1.968) 6.884 6.924 ( -2.620 0.912 1.235) 3.037 6.987 ( -0.402 2.411 -0.090) 2.445 7.788 ( 3.283 -0.731 -4.514) 5.629 7.877 ( 6.076 -6.130 -3.022) 9.144 7.978 ( -3.052 5.556 -2.080) 6.672 8.136 ( 1.285 0.688 -0.141) 1.464 8.214 ( 6.204 -2.891 -3.714) 7.787 8.281 ( 2.983 -7.783 -3.776) 9.150 8.559 ( 3.364 -3.235 -0.248) 4.674 8.656 ( 0.676 9.257 -2.358) 9.576 8.715 ( -3.467 7.049 -1.110) 7.934 8.834 ( -7.798 0.365 -0.227) 7.810 9.243 ( 1.262 0.563 3.749) 3.996 9.285 ( -2.227 -0.232 4.363) 4.904 ======================= Grid point 33 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 16.746 -16.746 -0.000) 23.682 1.637 ( 15.316 -15.316 -0.000) 21.660 2.181 ( -0.263 0.263 0.000) 0.372 2.396 ( 14.054 -14.054 -0.000) 19.876 2.485 ( -6.502 6.502 0.000) 9.195 2.572 ( -2.201 2.201 0.000) 3.113 2.741 ( 5.886 -5.886 -0.000) 8.323 2.750 ( -2.107 2.107 0.000) 2.980 2.889 ( -2.551 2.551 0.000) 3.607 3.029 ( -2.544 2.544 0.000) 3.598 3.484 ( -0.094 0.094 0.000) 0.133 3.638 ( -3.765 3.765 0.000) 5.325 4.322 ( 5.424 -5.424 -0.000) 7.671 4.546 ( 2.326 -2.326 -0.000) 3.289 4.759 ( -2.655 2.655 0.000) 3.755 4.776 ( 5.582 -5.582 -0.000) 7.894 5.205 ( -2.834 2.834 0.000) 4.008 5.221 ( -3.768 3.768 0.000) 5.329 5.735 ( 1.643 -1.643 -0.000) 2.324 5.872 ( -0.714 0.714 0.000) 1.010 5.953 ( -3.143 3.143 0.000) 4.445 6.178 ( 0.335 -0.335 -0.000) 0.474 6.223 ( 2.036 -2.036 -0.000) 2.880 6.228 ( 1.178 -1.178 -0.000) 1.666 6.361 ( 6.879 -6.879 -0.000) 9.728 6.454 ( -8.321 8.321 0.000) 11.768 6.510 ( 3.509 -3.509 -0.000) 4.962 6.911 ( -5.138 5.138 0.000) 7.267 6.957 ( -2.785 2.785 0.000) 3.939 6.999 ( -0.254 0.254 0.000) 0.359 7.739 ( 2.218 -2.218 -0.000) 3.137 7.764 ( 6.077 -6.077 -0.000) 8.595 8.046 ( -0.830 0.830 0.000) 1.174 8.098 ( 4.420 -4.420 -0.000) 6.251 8.120 ( 3.641 -3.641 -0.000) 5.148 8.183 ( 1.304 -1.304 -0.000) 1.845 8.516 ( 3.127 -3.127 -0.000) 4.422 8.738 ( -4.059 4.059 0.000) 5.741 8.794 ( -5.064 5.064 0.000) 7.161 8.866 ( -4.968 4.968 0.000) 7.025 9.281 ( -0.703 0.703 0.000) 0.995 9.310 ( -0.074 0.074 0.000) 0.105 ======================= Grid point 40 (24/75) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 1.015 1.015 1.538) 2.104 2.049 ( -0.136 -0.136 2.247) 2.255 2.131 ( 0.202 0.202 -6.116) 6.122 2.165 ( -1.338 -1.338 -5.772) 6.074 2.516 ( 0.985 0.985 1.586) 2.111 2.541 ( -0.770 -0.770 1.052) 1.514 2.732 ( 1.109 1.109 0.313) 1.599 2.742 ( 0.233 0.233 -2.540) 2.562 3.030 ( 0.128 0.128 -2.165) 2.172 3.061 ( -2.060 -2.060 -2.725) 3.989 3.487 ( 1.407 1.407 0.525) 2.058 3.530 ( -1.743 -1.743 -2.046) 3.203 4.553 ( 2.855 2.855 -0.580) 4.079 4.559 ( 2.427 2.427 -0.873) 3.541 4.828 ( 3.805 3.805 0.594) 5.413 4.853 ( 2.899 2.899 -0.985) 4.216 5.049 ( -5.537 -5.537 0.367) 7.839 5.076 ( -6.651 -6.651 -1.663) 9.552 5.814 ( 0.293 0.293 4.381) 4.400 5.836 ( -1.016 -1.016 4.687) 4.903 5.930 ( -0.124 -0.124 4.795) 4.798 5.955 ( -2.181 -2.181 1.431) 3.400 6.196 ( 1.807 1.807 3.168) 4.071 6.233 ( -0.371 -0.371 0.384) 0.650 6.475 ( 0.366 0.366 2.671) 2.721 6.514 ( -2.099 -2.099 0.315) 2.986 6.676 ( -0.590 -0.590 0.506) 0.976 6.689 ( -1.496 -1.496 0.192) 2.125 6.934 ( 0.564 0.564 1.407) 1.617 6.940 ( 0.227 0.227 1.440) 1.476 7.847 ( 2.142 2.142 -3.350) 4.516 7.872 ( 0.438 0.438 -4.816) 4.856 8.027 ( 1.761 1.761 -2.051) 3.226 8.056 ( -0.495 -0.495 -3.892) 3.955 8.343 ( 1.836 1.836 -0.324) 2.617 8.372 ( 0.138 0.138 -2.162) 2.170 8.554 ( 3.848 3.848 -1.296) 5.595 8.584 ( 2.984 2.984 -3.248) 5.325 8.706 ( -3.103 -3.103 -0.033) 4.389 8.724 ( -3.398 -3.398 -1.230) 4.961 9.257 ( 0.250 0.250 4.314) 4.328 9.262 ( -0.115 -0.115 3.890) 3.893 ======================= Grid point 42 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 14.878 -14.878 -0.000) 21.040 1.975 ( 9.478 -9.478 -0.000) 13.404 2.141 ( -3.168 3.168 0.000) 4.480 2.243 ( -11.482 11.482 0.000) 16.238 2.537 ( -0.197 0.197 0.000) 0.279 2.546 ( 0.351 -0.351 -0.000) 0.496 2.709 ( 0.135 -0.135 -0.000) 0.190 2.770 ( -4.046 4.046 0.000) 5.721 2.966 ( 6.755 -6.755 -0.000) 9.553 3.038 ( 0.476 -0.476 -0.000) 0.674 3.484 ( 0.579 -0.579 -0.000) 0.819 3.538 ( -3.295 3.295 0.000) 4.659 4.488 ( 6.349 -6.349 -0.000) 8.979 4.630 ( -2.568 2.568 0.000) 3.631 4.741 ( 7.313 -7.313 -0.000) 10.342 4.927 ( 5.713 -5.713 -0.000) 8.079 5.018 ( -10.449 10.449 0.000) 14.778 5.082 ( -5.628 5.628 0.000) 7.960 5.818 ( 3.059 -3.059 -0.000) 4.325 5.875 ( -2.272 2.272 0.000) 3.213 5.892 ( 3.568 -3.568 -0.000) 5.046 6.069 ( -7.745 7.745 0.000) 10.953 6.227 ( -0.107 0.107 0.000) 0.151 6.231 ( -0.173 0.173 0.000) 0.244 6.440 ( 4.381 -4.381 -0.000) 6.196 6.517 ( 0.850 -0.850 -0.000) 1.202 6.603 ( 5.180 -5.180 -0.000) 7.326 6.762 ( -5.846 5.846 0.000) 8.267 6.928 ( 1.063 -1.063 -0.000) 1.503 6.979 ( -1.651 1.651 0.000) 2.335 7.793 ( 2.634 -2.634 -0.000) 3.725 7.895 ( -3.772 3.772 0.000) 5.335 7.944 ( 5.092 -5.092 -0.000) 7.202 8.097 ( -4.611 4.611 0.000) 6.521 8.303 ( 5.860 -5.860 -0.000) 8.288 8.315 ( 6.192 -6.192 -0.000) 8.757 8.591 ( 0.791 -0.791 -0.000) 1.118 8.610 ( -4.418 4.418 0.000) 6.247 8.669 ( -2.068 2.068 0.000) 2.925 8.739 ( -4.304 4.304 0.000) 6.087 9.280 ( 0.545 -0.545 -0.000) 0.771 9.299 ( -0.703 0.703 0.000) 0.995 ======================= Grid point 93 (26/75) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 13.799 13.799 12.192) 23.010 1.323 ( 16.079 16.079 10.563) 25.073 2.073 ( 17.961 17.961 12.797) 28.443 2.296 ( 2.810 2.810 11.969) 12.611 2.528 ( -3.298 -3.298 -5.679) 7.348 2.642 ( -1.343 -1.343 0.076) 1.901 2.690 ( -0.402 -0.402 0.764) 0.952 2.832 ( -0.342 -0.342 3.209) 3.246 2.849 ( -0.850 -0.850 -3.388) 3.595 3.268 ( -5.094 -5.094 4.841) 8.679 3.485 ( 0.488 0.488 -0.021) 0.690 3.677 ( -1.071 -1.071 -1.660) 2.247 4.240 ( 2.546 2.546 1.109) 3.767 4.355 ( 2.711 2.711 -7.269) 8.218 4.713 ( 3.500 3.500 4.758) 6.866 4.922 ( -3.340 -3.340 0.568) 4.758 5.152 ( 3.267 3.267 -3.985) 6.102 5.193 ( 2.069 2.069 -2.802) 4.052 5.690 ( -2.109 -2.109 -2.813) 4.100 5.809 ( -0.536 -0.536 -2.326) 2.446 5.919 ( 0.455 0.455 -5.930) 5.965 6.025 ( 0.716 0.716 -3.862) 3.993 6.080 ( 4.469 4.469 0.252) 6.326 6.252 ( -1.327 -1.327 0.531) 1.950 6.312 ( -0.336 -0.336 -1.618) 1.687 6.507 ( -3.180 -3.180 6.260) 7.708 6.688 ( -9.459 -9.459 -3.968) 13.953 6.915 ( -2.295 -2.295 -1.069) 3.417 7.023 ( -3.696 -3.696 -0.937) 5.310 7.122 ( -4.210 -4.210 0.016) 5.954 7.649 ( 6.976 6.976 1.217) 9.941 7.737 ( 3.981 3.981 6.485) 8.588 7.877 ( 6.946 6.946 6.487) 11.772 8.087 ( 2.378 2.378 0.201) 3.369 8.190 ( 2.429 2.429 6.615) 7.453 8.334 ( -4.218 -4.218 2.748) 6.567 8.420 ( 3.411 3.411 -1.116) 4.952 8.851 ( 0.328 0.328 -3.132) 3.166 8.921 ( -3.588 -3.588 0.130) 5.076 8.946 ( -2.488 -2.488 -1.161) 3.706 9.189 ( -1.141 -1.141 -4.074) 4.382 9.261 ( -2.097 -2.097 -3.526) 4.608 ======================= Grid point 94 (27/75) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 9.555 13.262 10.442) 19.396 1.656 ( 12.771 12.147 10.110) 20.319 2.256 ( 2.289 3.987 1.836) 4.950 2.404 ( -1.771 -3.515 -5.412) 6.691 2.555 ( 1.279 -0.903 1.780) 2.371 2.612 ( -0.229 0.360 2.061) 2.105 2.748 ( -1.092 -2.952 -0.494) 3.186 2.781 ( -1.700 3.029 2.623) 4.352 2.917 ( 4.459 5.739 9.949) 12.321 3.294 ( -2.158 -2.520 5.540) 6.458 3.473 ( 1.394 -0.880 -1.226) 2.055 3.648 ( -1.741 -1.563 -0.075) 2.341 4.264 ( 8.383 0.046 0.565) 8.402 4.402 ( 0.646 11.087 0.222) 11.108 4.793 ( 2.236 1.653 0.566) 2.838 4.859 ( -2.877 -1.834 -4.202) 5.413 5.123 ( 1.487 -1.448 -2.590) 3.319 5.178 ( 1.413 2.749 -3.268) 4.498 5.629 ( -2.254 -1.641 -1.534) 3.182 5.786 ( -0.914 -1.472 -0.416) 1.782 5.848 ( -1.204 1.110 -5.299) 5.546 5.957 ( -0.922 -2.971 -3.820) 4.926 6.065 ( -0.118 -1.895 -4.038) 4.462 6.246 ( 3.449 -0.038 1.420) 3.730 6.323 ( 1.567 1.267 0.521) 2.081 6.497 ( -5.694 -7.166 -2.269) 9.430 6.614 ( -5.628 3.216 4.948) 8.154 6.867 ( -0.786 -3.012 -0.004) 3.113 6.978 ( -6.455 -1.617 -1.027) 6.734 7.056 ( -3.785 -4.067 -1.649) 5.796 7.772 ( 6.421 7.154 2.385) 9.905 7.864 ( 3.512 2.860 4.905) 6.676 8.039 ( 5.044 3.672 4.163) 7.500 8.123 ( 1.619 1.949 1.166) 2.789 8.285 ( 3.550 -1.020 4.194) 5.589 8.350 ( -0.724 3.341 4.485) 5.639 8.455 ( 3.722 3.337 -0.953) 5.089 8.773 ( 2.178 -1.106 -6.596) 7.034 8.874 ( -1.705 -3.883 1.237) 4.418 8.920 ( -4.101 -2.525 0.470) 4.839 9.080 ( 1.854 -4.984 -3.517) 6.375 9.209 ( -6.779 0.084 -3.816) 7.780 ======================= Grid point 95 (28/75) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 6.960 8.646 5.663) 12.460 1.882 ( 8.750 3.973 4.830) 10.755 2.279 ( 3.364 -0.726 -1.417) 3.722 2.325 ( 2.806 -1.762 -0.850) 3.421 2.481 ( -0.855 -1.168 -2.474) 2.866 2.606 ( -3.091 -1.795 -1.967) 4.080 2.701 ( -4.264 -0.795 0.606) 4.379 2.827 ( -4.354 -0.209 1.153) 4.509 3.173 ( 5.915 4.969 8.087) 11.183 3.324 ( 0.268 -0.898 1.994) 2.203 3.439 ( 1.645 -0.480 -1.791) 2.479 3.632 ( -2.224 -0.964 0.250) 2.437 4.301 ( 10.149 1.212 2.578) 10.542 4.574 ( 1.372 8.275 2.590) 8.779 4.721 ( -0.517 -2.523 -5.251) 5.848 4.840 ( 1.543 3.083 -1.821) 3.899 5.041 ( 0.259 -5.892 -0.747) 5.945 5.188 ( -0.076 1.847 -0.779) 2.006 5.621 ( -0.829 0.665 1.524) 1.858 5.712 ( -2.536 -3.802 -3.781) 5.931 5.828 ( -2.293 1.071 -0.921) 2.693 5.882 ( 0.995 -1.787 -0.958) 2.259 6.005 ( -1.891 -0.214 -2.007) 2.766 6.267 ( 3.628 0.568 0.742) 3.746 6.312 ( -1.552 -2.248 -0.603) 2.797 6.423 ( -5.350 -0.537 -0.749) 5.428 6.745 ( -1.474 4.105 4.687) 6.403 6.839 ( -1.468 -1.294 -0.365) 1.991 6.945 ( -6.665 -1.102 -1.328) 6.885 6.977 ( -4.797 -3.007 -1.516) 5.861 7.883 ( 4.423 3.744 1.833) 6.078 7.940 ( 3.124 2.160 1.407) 4.050 8.088 ( 4.329 -0.805 1.565) 4.673 8.112 ( 4.051 -1.834 -1.023) 4.563 8.357 ( 2.078 1.568 3.208) 4.131 8.459 ( 3.245 1.490 0.445) 3.599 8.513 ( 4.470 8.063 2.672) 9.598 8.675 ( 0.693 -3.680 -3.089) 4.855 8.812 ( 1.200 -5.582 -0.951) 5.788 8.886 ( -2.548 -1.303 -0.263) 2.874 9.017 ( -2.224 0.250 -1.038) 2.467 9.160 ( -6.832 -0.874 -1.850) 7.132 ======================= Grid point 100 (29/75) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 25.050 -0.000 -0.000) 25.050 0.708 ( 25.559 -0.000 -0.000) 25.559 1.386 ( 47.763 -0.000 -0.000) 47.763 2.204 ( -0.766 0.000 0.000) 0.766 2.635 ( -3.551 0.000 0.000) 3.551 2.688 ( -3.205 0.000 0.000) 3.205 2.742 ( -0.348 0.000 0.000) 0.348 2.759 ( -0.201 0.000 0.000) 0.201 2.832 ( 1.507 -0.000 -0.000) 1.507 3.333 ( -8.186 0.000 0.000) 8.186 3.461 ( -1.000 0.000 0.000) 1.000 3.734 ( -2.170 0.000 0.000) 2.170 4.252 ( -0.142 0.000 0.000) 0.142 4.375 ( -0.889 0.000 0.000) 0.889 4.723 ( 4.744 -0.000 -0.000) 4.744 4.893 ( -2.501 0.000 0.000) 2.501 5.114 ( 6.957 -0.000 -0.000) 6.957 5.181 ( 4.597 -0.000 -0.000) 4.597 5.761 ( 1.754 -0.000 -0.000) 1.754 5.830 ( 6.197 -0.000 -0.000) 6.197 5.959 ( -2.210 0.000 0.000) 2.210 6.017 ( 0.872 -0.000 -0.000) 0.872 6.118 ( -1.244 0.000 0.000) 1.244 6.264 ( 2.657 -0.000 -0.000) 2.657 6.292 ( -1.845 0.000 0.000) 1.845 6.546 ( -2.104 0.000 0.000) 2.104 6.821 ( -9.198 0.000 0.000) 9.198 6.998 ( -1.922 0.000 0.000) 1.922 7.172 ( -10.752 0.000 0.000) 10.752 7.195 ( -1.508 0.000 0.000) 1.508 7.520 ( 3.299 -0.000 -0.000) 3.299 7.597 ( 5.379 -0.000 -0.000) 5.379 7.644 ( 15.337 -0.000 -0.000) 15.337 7.922 ( 7.541 -0.000 -0.000) 7.541 8.094 ( -1.747 0.000 0.000) 1.747 8.333 ( -7.254 0.000 0.000) 7.254 8.384 ( 2.647 -0.000 -0.000) 2.647 8.833 ( -4.835 0.000 0.000) 4.835 8.976 ( -5.161 0.000 0.000) 5.161 9.026 ( -2.409 0.000 0.000) 2.409 9.203 ( -1.128 0.000 0.000) 1.128 9.444 ( 1.154 -0.000 -0.000) 1.154 ======================= Grid point 103 (30/75) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 9.154 9.154 7.432) 14.928 1.923 ( 8.251 8.251 6.811) 13.511 2.317 ( 2.187 2.187 2.311) 3.862 2.332 ( 0.198 0.198 -2.112) 2.131 2.541 ( -0.483 -0.483 -6.658) 6.693 2.558 ( -2.281 -2.281 -1.634) 3.616 2.676 ( -4.132 -4.132 -1.238) 5.974 2.793 ( -3.825 -3.825 3.068) 6.218 3.179 ( 6.438 6.438 10.767) 14.100 3.333 ( 0.215 0.215 1.317) 1.352 3.454 ( 0.774 0.774 -3.011) 3.203 3.624 ( -2.811 -2.811 0.936) 4.083 4.424 ( 5.939 5.939 2.760) 8.841 4.463 ( 9.315 9.315 3.952) 13.753 4.743 ( -2.149 -2.149 -6.432) 7.113 4.808 ( 1.819 1.819 -2.610) 3.664 5.135 ( -0.550 -0.550 1.716) 1.884 5.141 ( -0.465 -0.465 -2.383) 2.472 5.606 ( -2.504 -2.504 2.639) 4.417 5.733 ( -4.245 -4.245 -4.443) 7.469 5.788 ( 0.409 0.409 -0.350) 0.676 5.919 ( -1.016 -1.016 0.091) 1.440 5.984 ( -2.551 -2.551 -2.760) 4.542 6.282 ( -1.615 -1.615 -0.712) 2.393 6.356 ( -4.213 -4.213 -2.096) 6.317 6.370 ( 1.867 1.867 1.331) 2.957 6.681 ( 2.073 2.073 6.036) 6.710 6.856 ( -2.581 -2.581 1.102) 3.813 6.894 ( -3.296 -3.296 -1.487) 4.893 6.968 ( -3.785 -3.785 -3.352) 6.315 7.890 ( 5.950 5.950 2.166) 8.689 7.935 ( 1.947 1.947 0.843) 2.880 8.129 ( 2.370 2.370 -0.390) 3.375 8.172 ( 2.004 2.004 1.563) 3.236 8.362 ( 2.918 2.918 2.796) 4.984 8.433 ( 3.596 3.596 3.890) 6.403 8.505 ( 4.412 4.412 -0.067) 6.240 8.705 ( 2.246 2.246 -7.414) 8.066 8.863 ( -2.760 -2.760 1.882) 4.334 8.875 ( -3.197 -3.197 -0.052) 4.521 9.059 ( -3.650 -3.650 -4.331) 6.739 9.062 ( -3.922 -3.922 0.401) 5.562 ======================= Grid point 104 (31/75) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 6.672 2.939 2.069) 7.578 2.005 ( 5.546 -1.485 -0.551) 5.767 2.340 ( 4.052 0.478 -0.521) 4.113 2.380 ( 6.775 -1.024 0.161) 6.854 2.436 ( -2.003 2.156 -1.091) 3.138 2.528 ( -4.240 2.276 -1.881) 5.167 2.629 ( -5.446 -1.497 0.102) 5.649 2.778 ( -5.519 -3.376 2.252) 6.850 3.276 ( 4.030 -0.283 -3.749) 5.512 3.321 ( 1.081 1.364 -4.509) 4.833 3.452 ( 2.142 1.741 0.650) 2.836 3.599 ( -3.545 -2.279 0.888) 4.307 4.476 ( 12.309 -0.219 -1.067) 12.357 4.638 ( 2.772 3.230 -2.677) 5.028 4.688 ( 1.071 2.069 5.443) 5.921 4.835 ( 1.398 8.862 -1.541) 9.103 5.047 ( 0.668 -8.646 0.334) 8.678 5.174 ( -4.384 -0.028 1.997) 4.818 5.621 ( -4.244 -3.232 0.931) 5.415 5.638 ( -4.867 -1.440 2.597) 5.702 5.798 ( 1.653 2.698 -1.259) 3.405 5.916 ( 1.346 -2.901 3.374) 4.649 5.976 ( -1.992 0.130 2.941) 3.554 6.199 ( -10.005 -2.608 -0.654) 10.359 6.351 ( 5.643 0.407 0.600) 5.689 6.410 ( 1.068 0.358 1.730) 2.065 6.768 ( -0.709 -0.234 -0.689) 1.016 6.821 ( -2.761 -2.420 -0.516) 3.708 6.845 ( -3.892 -0.178 0.298) 3.907 6.909 ( -3.140 -0.122 0.294) 3.156 7.942 ( 3.686 0.967 -1.301) 4.026 7.981 ( 1.927 2.992 -0.033) 3.559 8.116 ( 4.009 0.144 -2.773) 4.876 8.186 ( 2.794 -0.539 0.017) 2.846 8.407 ( 5.370 1.117 -2.434) 6.001 8.500 ( 3.582 2.362 -2.334) 4.884 8.588 ( 2.497 8.069 0.704) 8.476 8.654 ( 2.154 -1.135 -2.698) 3.634 8.794 ( -0.313 -3.608 -2.216) 4.246 8.856 ( -4.043 -1.881 0.653) 4.507 8.997 ( -2.135 -1.609 3.197) 4.168 9.061 ( -6.460 -0.754 2.857) 7.104 ======================= Grid point 105 (32/75) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 9.656 -11.364 -5.283) 15.821 1.944 ( 9.615 -6.238 -4.591) 12.347 2.295 ( 1.233 -0.275 -3.358) 3.588 2.354 ( -0.741 1.014 0.778) 1.477 2.528 ( -0.360 3.753 1.845) 4.197 2.568 ( -4.255 2.816 -1.020) 5.203 2.663 ( -0.973 3.891 4.196) 5.804 2.766 ( -4.399 -2.103 1.516) 5.106 3.113 ( 5.769 -7.195 -11.545) 14.776 3.254 ( -0.349 1.455 -8.015) 8.154 3.481 ( 1.922 0.974 0.592) 2.234 3.596 ( -3.277 0.674 0.223) 3.353 4.420 ( 12.090 -1.768 -2.658) 12.504 4.572 ( 3.082 -8.710 -1.495) 9.359 4.771 ( -1.377 2.783 2.334) 3.884 4.891 ( 2.550 -5.032 1.458) 5.826 5.050 ( -0.729 9.321 0.810) 9.384 5.188 ( -5.096 -1.411 2.171) 5.716 5.600 ( -2.157 -1.997 3.654) 4.690 5.732 ( -3.217 4.441 4.873) 7.336 5.815 ( -0.992 -1.106 1.331) 1.994 5.937 ( 0.571 -0.195 3.988) 4.034 6.043 ( -0.788 -0.005 7.148) 7.191 6.238 ( -7.187 5.095 1.661) 8.964 6.355 ( 5.244 -0.813 1.023) 5.404 6.418 ( 1.467 -3.189 1.968) 4.024 6.657 ( -0.093 -5.212 -5.403) 7.508 6.804 ( -3.601 2.151 -0.882) 4.287 6.888 ( -3.528 1.128 1.541) 4.012 6.960 ( -2.677 3.461 2.371) 4.977 7.913 ( 4.122 -0.847 -3.084) 5.217 7.950 ( 3.078 -4.508 -2.385) 5.956 8.093 ( 2.122 2.475 -4.255) 5.360 8.167 ( 3.054 -0.884 -1.392) 3.470 8.345 ( 5.300 -1.252 -5.159) 7.501 8.422 ( 1.166 -4.989 -6.055) 7.932 8.566 ( 3.938 -5.196 -0.346) 6.529 8.712 ( 1.097 9.111 0.015) 9.177 8.788 ( -2.406 5.528 -3.463) 6.952 8.841 ( -5.768 -0.873 -0.064) 5.834 9.064 ( 0.497 0.336 7.374) 7.398 9.123 ( -5.025 0.043 6.149) 7.941 ======================= Grid point 106 (33/75) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 14.090 -14.090 -7.097) 21.152 1.727 ( 13.405 -13.405 -6.249) 19.961 2.246 ( 0.379 -0.379 -3.051) 3.097 2.429 ( -3.946 3.946 3.696) 6.694 2.511 ( 4.617 -4.617 -5.859) 8.773 2.593 ( -2.789 2.789 -1.066) 4.086 2.738 ( 2.790 -2.790 -0.810) 4.028 2.799 ( -2.547 2.547 5.821) 6.845 2.851 ( 4.860 -4.860 -8.554) 10.973 3.164 ( -2.288 2.288 -8.170) 8.788 3.492 ( 0.108 -0.108 -0.117) 0.192 3.624 ( -2.679 2.679 0.597) 3.835 4.352 ( 5.561 -5.561 -2.116) 8.145 4.458 ( 5.578 -5.578 3.292) 8.547 4.818 ( 4.291 -4.291 -2.010) 6.392 4.825 ( -3.685 3.685 -1.381) 5.391 5.170 ( -2.473 2.473 3.148) 4.706 5.207 ( -1.803 1.803 0.888) 2.700 5.658 ( 0.216 -0.216 5.961) 5.969 5.791 ( -0.162 0.162 1.212) 1.233 5.884 ( -3.647 3.647 5.091) 7.247 6.019 ( -0.546 0.546 6.832) 6.876 6.148 ( 0.392 -0.392 6.868) 6.890 6.270 ( 1.743 -1.743 -1.140) 2.717 6.365 ( 4.850 -4.850 0.116) 6.860 6.432 ( -7.725 7.725 2.253) 11.155 6.533 ( 3.073 -3.073 -3.699) 5.707 6.849 ( -3.235 3.235 1.537) 4.826 6.930 ( -2.942 2.942 1.274) 4.351 7.025 ( -2.926 2.926 0.256) 4.146 7.831 ( 6.589 -6.589 -2.540) 9.659 7.837 ( 2.765 -2.765 -5.460) 6.717 8.035 ( 2.441 -2.441 -4.188) 5.427 8.127 ( 2.170 -2.170 -1.176) 3.287 8.260 ( 0.945 -0.945 -5.329) 5.494 8.276 ( 2.569 -2.569 -5.779) 6.826 8.513 ( 3.499 -3.499 0.228) 4.953 8.802 ( -3.824 3.824 -3.389) 6.382 8.816 ( -4.131 4.131 -1.507) 6.033 8.850 ( -4.210 4.210 1.145) 6.062 9.179 ( 0.194 -0.194 7.859) 7.864 9.207 ( -1.677 1.677 5.059) 5.587 ======================= Grid point 108 (34/75) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 23.564 -7.804 -0.000) 24.823 1.137 ( 19.807 -17.256 -0.000) 26.269 2.022 ( 34.809 -7.181 -0.000) 35.542 2.197 ( 0.908 -0.373 -0.000) 0.981 2.581 ( -4.214 0.682 0.000) 4.269 2.637 ( -2.033 1.689 0.000) 2.643 2.709 ( 0.143 2.045 0.000) 2.050 2.769 ( -1.427 -0.965 0.000) 1.723 2.862 ( 0.725 -1.922 -0.000) 2.054 3.181 ( -8.258 5.032 0.000) 9.670 3.445 ( -2.743 -1.632 0.000) 3.192 3.701 ( -2.832 0.223 0.000) 2.840 4.230 ( -0.532 -0.014 0.000) 0.533 4.438 ( 1.321 -5.128 -0.000) 5.295 4.773 ( 7.027 2.334 -0.000) 7.404 4.845 ( -0.631 3.279 0.000) 3.339 5.206 ( -2.287 -0.132 0.000) 2.291 5.233 ( 5.734 -2.408 -0.000) 6.219 5.758 ( 0.285 1.439 0.000) 1.467 5.891 ( 1.736 1.362 -0.000) 2.207 6.016 ( 0.038 0.854 0.000) 0.854 6.033 ( 4.498 -7.560 -0.000) 8.797 6.114 ( 0.562 -1.559 -0.000) 1.657 6.248 ( 2.293 2.202 -0.000) 3.179 6.338 ( 0.142 -1.979 -0.000) 1.984 6.474 ( 0.247 3.369 0.000) 3.378 6.687 ( -8.350 4.545 0.000) 9.507 6.968 ( -2.384 -0.058 0.000) 2.384 7.027 ( -5.658 3.017 0.000) 6.413 7.117 ( -2.061 6.275 0.000) 6.604 7.597 ( 3.323 -3.959 -0.000) 5.169 7.683 ( 5.742 -2.047 -0.000) 6.096 7.887 ( 15.389 -2.881 -0.000) 15.656 8.045 ( 1.868 -4.249 -0.000) 4.641 8.090 ( 1.451 -2.917 -0.000) 3.258 8.205 ( -7.855 3.129 0.000) 8.455 8.434 ( 2.230 -2.361 -0.000) 3.247 8.736 ( -10.045 -0.986 0.000) 10.093 8.883 ( -6.906 1.230 0.000) 7.015 8.985 ( -1.788 1.954 0.000) 2.649 9.226 ( 0.383 -2.016 -0.000) 2.052 9.413 ( -0.159 4.148 0.000) 4.151 ======================= Grid point 109 (35/75) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 21.510 -0.000 7.392) 22.745 1.118 ( 22.957 -0.000 9.245) 24.748 2.048 ( 36.426 -0.000 10.482) 37.904 2.206 ( -0.669 0.000 1.956) 2.068 2.566 ( -5.211 0.000 -2.525) 5.790 2.639 ( -1.282 -0.000 -2.118) 2.475 2.719 ( -0.239 0.000 -0.046) 0.244 2.773 ( -0.611 0.000 2.131) 2.217 2.855 ( -0.466 0.000 0.299) 0.554 3.235 ( -7.515 0.000 2.640) 7.966 3.435 ( -2.986 0.000 0.206) 2.993 3.690 ( -2.149 0.000 -1.323) 2.523 4.217 ( -2.068 0.000 -2.294) 3.089 4.406 ( 4.522 -0.000 0.695) 4.575 4.739 ( 6.828 -0.000 -3.341) 7.601 4.929 ( -2.681 0.000 4.490) 5.230 5.190 ( 2.040 -0.000 -2.415) 3.161 5.206 ( 3.232 -0.000 -0.963) 3.372 5.755 ( -1.329 0.000 -1.904) 2.322 5.887 ( 3.642 -0.000 -4.676) 5.927 5.935 ( 2.004 -0.000 -2.382) 3.112 6.041 ( 3.584 -0.000 1.804) 4.013 6.076 ( 0.995 -0.000 -3.345) 3.489 6.240 ( -1.536 -0.000 -5.073) 5.300 6.312 ( 1.167 -0.000 0.721) 1.371 6.525 ( -3.776 0.000 2.369) 4.458 6.712 ( -6.402 0.000 -0.201) 6.405 6.938 ( -1.958 -0.000 -3.121) 3.684 7.084 ( -6.534 0.000 3.466) 7.396 7.160 ( -2.604 0.000 -0.795) 2.722 7.603 ( 4.960 -0.000 3.659) 6.164 7.673 ( 4.695 -0.000 0.839) 4.769 7.857 ( 14.654 -0.000 0.413) 14.660 8.044 ( 5.306 -0.000 4.353) 6.863 8.086 ( -1.679 0.000 2.052) 2.651 8.268 ( -6.720 0.000 4.710) 8.206 8.413 ( 1.722 -0.000 -0.246) 1.739 8.759 ( -10.486 0.000 4.281) 11.326 8.881 ( -6.824 0.000 -1.609) 7.011 8.993 ( -1.543 0.000 -0.619) 1.663 9.181 ( 2.239 -0.000 -4.465) 4.995 9.417 ( -0.883 -0.000 -3.488) 3.598 ======================= Grid point 113 (36/75) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 1.845 1.845 0.475) 2.653 2.029 ( 0.595 0.595 -1.410) 1.642 2.319 ( 0.281 0.281 -6.657) 6.669 2.339 ( -0.584 -0.584 -6.813) 6.863 2.485 ( -0.261 -0.261 2.036) 2.069 2.486 ( 1.108 1.108 1.159) 1.949 2.636 ( 2.393 2.393 5.179) 6.187 2.748 ( -4.364 -4.364 3.229) 6.966 3.219 ( 0.315 0.315 -8.534) 8.545 3.225 ( 0.229 0.229 -9.562) 9.568 3.493 ( 2.440 2.440 0.116) 3.453 3.562 ( -2.848 -2.848 0.118) 4.029 4.582 ( 2.397 2.397 -0.431) 3.418 4.596 ( 1.467 1.467 -2.715) 3.417 4.834 ( 4.807 4.807 -1.358) 6.933 4.846 ( 5.895 5.895 2.351) 8.661 5.039 ( -4.380 -4.380 0.405) 6.208 5.101 ( -6.882 -6.882 0.998) 9.784 5.627 ( -1.463 -1.463 6.258) 6.591 5.636 ( -2.215 -2.215 6.416) 7.140 5.842 ( 3.934 3.934 0.653) 5.602 5.947 ( -3.259 -3.259 0.554) 4.642 6.043 ( 1.418 1.418 6.813) 7.102 6.116 ( -4.160 -4.160 5.640) 8.150 6.424 ( 2.675 2.675 1.274) 3.991 6.455 ( 0.125 0.125 2.794) 2.800 6.722 ( -1.941 -1.941 -3.172) 4.195 6.723 ( -2.452 -2.452 -3.223) 4.734 6.878 ( 0.659 0.659 2.999) 3.140 6.897 ( -0.602 -0.602 1.573) 1.789 7.952 ( 2.156 2.156 -3.102) 4.350 7.981 ( 0.375 0.375 -2.385) 2.443 8.126 ( 2.377 2.377 -3.293) 4.705 8.169 ( -0.857 -0.857 -2.924) 3.165 8.422 ( 3.571 3.571 -5.493) 7.462 8.476 ( 0.309 0.309 -5.465) 5.482 8.609 ( 4.163 4.163 -1.681) 6.122 8.665 ( 2.299 2.299 -1.576) 3.613 8.743 ( -3.410 -3.410 -2.715) 5.534 8.768 ( -3.528 -3.528 -1.840) 5.318 9.067 ( -0.051 -0.051 8.271) 8.272 9.088 ( -1.524 -1.524 7.598) 7.898 ======================= Grid point 115 (37/75) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 11.161 -11.161 -2.391) 15.964 2.007 ( 6.020 -6.020 -2.087) 8.765 2.234 ( -0.916 0.916 -5.572) 5.720 2.295 ( -6.045 6.045 -3.391) 9.196 2.513 ( -1.678 1.678 1.049) 2.594 2.523 ( -1.389 1.389 0.898) 2.160 2.741 ( -0.410 0.410 1.069) 1.216 2.748 ( -1.030 1.030 3.931) 4.193 3.048 ( 5.617 -5.617 -8.224) 11.434 3.128 ( -1.190 1.190 -7.735) 7.916 3.502 ( 0.942 -0.942 -0.783) 1.545 3.550 ( -2.502 2.502 -0.611) 3.591 4.514 ( 5.903 -5.903 -1.766) 8.533 4.616 ( 1.528 -1.528 0.183) 2.168 4.774 ( 4.007 -4.007 -1.479) 5.856 4.945 ( 4.858 -4.858 -0.329) 6.878 5.011 ( -8.544 8.544 0.079) 12.084 5.099 ( -5.504 5.504 -0.434) 7.796 5.697 ( 2.150 -2.150 9.097) 9.591 5.772 ( -3.686 3.686 7.502) 9.135 5.839 ( 4.037 -4.037 -0.002) 5.710 5.969 ( -4.077 4.077 3.773) 6.891 6.153 ( 0.408 -0.408 7.152) 7.175 6.195 ( -3.560 3.560 3.923) 6.382 6.431 ( 3.826 -3.826 0.654) 5.450 6.478 ( 1.698 -1.698 2.357) 3.364 6.621 ( 3.562 -3.562 -2.729) 5.729 6.738 ( -4.683 4.683 0.144) 6.624 6.893 ( 0.749 -0.749 1.693) 1.997 6.952 ( -2.754 2.754 1.730) 4.261 7.895 ( 2.197 -2.197 -5.129) 5.997 7.956 ( -0.570 0.570 -1.991) 2.148 8.040 ( 3.287 -3.287 -6.523) 8.010 8.147 ( -2.277 2.277 -2.841) 4.295 8.357 ( 3.914 -3.914 -4.635) 7.220 8.373 ( 4.076 -4.076 -3.942) 6.983 8.607 ( 3.043 -3.043 -0.699) 4.360 8.672 ( -4.357 4.357 -3.711) 7.192 8.709 ( -2.948 2.948 -2.823) 5.035 8.744 ( -3.713 3.713 -0.503) 5.275 9.181 ( -0.244 0.244 6.765) 6.774 9.182 ( -0.062 0.062 7.834) 7.834 ======================= Grid point 117 (38/75) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 20.016 -10.615 -0.000) 22.657 1.606 ( 14.918 -16.549 -0.000) 22.280 2.166 ( -1.760 -0.235 0.000) 1.775 2.448 ( 6.907 -3.995 -0.000) 7.979 2.483 ( -5.441 4.780 0.000) 7.243 2.606 ( 1.815 3.321 0.000) 3.784 2.737 ( -2.075 0.728 0.000) 2.199 2.768 ( 7.704 -3.546 -0.000) 8.481 2.881 ( 0.059 -0.039 -0.000) 0.071 3.037 ( -1.757 2.755 0.000) 3.268 3.436 ( -2.703 -2.793 -0.000) 3.887 3.645 ( -2.662 2.679 0.000) 3.777 4.258 ( -1.303 -6.663 -0.000) 6.790 4.539 ( 5.216 -3.679 -0.000) 6.383 4.771 ( -2.379 3.655 0.000) 4.361 4.885 ( 10.572 0.333 -0.000) 10.578 5.098 ( -11.144 1.845 0.000) 11.295 5.297 ( 2.801 2.542 -0.000) 3.783 5.761 ( 2.537 0.093 -0.000) 2.539 5.891 ( 2.194 1.933 -0.000) 2.924 5.977 ( -0.743 3.542 0.000) 3.620 6.141 ( -0.151 -4.485 -0.000) 4.488 6.181 ( 1.840 -1.586 -0.000) 2.429 6.255 ( -4.312 3.689 0.000) 5.675 6.368 ( 7.363 -5.459 -0.000) 9.166 6.508 ( 1.555 -0.094 -0.000) 1.558 6.536 ( 2.279 4.691 0.000) 5.215 6.908 ( -3.401 4.149 0.000) 5.365 6.956 ( -4.037 -1.067 0.000) 4.176 7.006 ( -0.476 5.789 0.000) 5.809 7.695 ( 1.118 -5.108 -0.000) 5.229 7.796 ( 5.388 -3.403 -0.000) 6.372 8.001 ( -6.294 1.154 0.000) 6.399 8.097 ( 2.163 -2.855 -0.000) 3.582 8.140 ( 1.996 -1.459 -0.000) 2.472 8.198 ( 7.143 -4.418 -0.000) 8.399 8.511 ( 3.225 -3.552 -0.000) 4.798 8.612 ( -10.867 -2.651 0.000) 11.186 8.753 ( -8.514 2.611 0.000) 8.905 8.924 ( -0.186 5.337 0.000) 5.341 9.250 ( -0.105 -1.324 -0.000) 1.328 9.353 ( -0.751 3.400 0.000) 3.482 ======================= Grid point 118 (39/75) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 18.645 -9.916 3.943) 21.483 1.469 ( 20.299 -7.399 5.834) 22.380 2.188 ( -1.508 -0.238 3.457) 3.779 2.416 ( 6.273 -1.773 1.523) 6.694 2.519 ( 0.783 0.259 0.353) 0.897 2.628 ( 1.314 1.984 -2.833) 3.700 2.731 ( 3.050 0.590 -0.320) 3.122 2.769 ( 0.843 -0.469 2.453) 2.635 2.864 ( 2.589 -1.720 0.588) 3.163 3.119 ( -4.734 3.459 4.318) 7.281 3.405 ( -3.143 -2.163 0.633) 3.868 3.660 ( -2.192 0.305 -0.457) 2.260 4.192 ( -3.105 -2.537 -1.152) 4.172 4.504 ( 6.992 -1.759 0.863) 7.261 4.811 ( 2.285 1.677 -0.667) 2.911 4.896 ( 2.335 0.603 1.013) 2.616 5.114 ( -9.038 0.948 -0.931) 9.135 5.293 ( 4.843 -0.493 -2.017) 5.270 5.745 ( 0.458 -0.352 -2.537) 2.602 5.887 ( 2.898 3.789 -4.996) 6.908 5.998 ( 2.012 -0.725 -2.395) 3.211 6.083 ( 1.040 -0.157 -3.063) 3.238 6.127 ( 2.286 -2.259 -1.331) 3.478 6.240 ( 2.032 -1.445 -5.264) 5.824 6.335 ( 1.182 -0.791 0.575) 1.535 6.495 ( 0.838 0.083 0.982) 1.294 6.621 ( -1.740 4.002 1.073) 4.494 6.903 ( -2.008 0.956 -2.157) 3.098 7.000 ( -3.486 2.432 2.862) 5.124 7.085 ( -1.572 5.644 -0.870) 5.923 7.674 ( 2.023 -3.181 5.131) 6.367 7.757 ( 4.438 -3.081 0.682) 5.445 8.001 ( 1.881 -0.012 -1.418) 2.356 8.068 ( -1.014 -0.838 1.412) 1.930 8.129 ( 0.943 -3.758 2.272) 4.491 8.221 ( 3.149 -0.703 8.037) 8.661 8.460 ( 2.984 -3.041 -0.866) 4.347 8.609 ( -11.653 -1.197 3.898) 12.346 8.775 ( -8.324 0.628 -0.226) 8.350 8.972 ( 0.191 2.256 -0.556) 2.332 9.212 ( 1.211 -0.540 -3.524) 3.766 9.373 ( -1.913 2.819 -3.343) 4.773 ======================= Grid point 119 (40/75) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 17.135 -0.000 8.744) 19.237 1.522 ( 18.035 -0.000 8.454) 19.918 2.234 ( -0.822 0.000 3.142) 3.247 2.402 ( -6.091 0.000 -3.678) 7.116 2.557 ( 6.486 -0.000 6.235) 8.996 2.590 ( 4.273 -0.000 -2.874) 5.150 2.734 ( -4.019 0.000 -1.751) 4.384 2.808 ( 2.698 0.000 4.560) 5.298 2.872 ( 8.400 -0.000 2.612) 8.797 3.215 ( -5.106 0.000 6.024) 7.897 3.401 ( -2.605 0.000 1.111) 2.832 3.655 ( -1.160 0.000 -0.294) 1.197 4.156 ( -2.447 0.000 -1.212) 2.731 4.512 ( 8.074 -0.000 1.575) 8.226 4.803 ( 5.257 -0.000 -1.170) 5.386 4.910 ( -3.924 0.000 -0.804) 4.006 5.090 ( -7.732 0.000 -3.267) 8.394 5.251 ( 5.240 -0.000 -3.157) 6.118 5.694 ( 0.186 -0.000 -4.458) 4.462 5.852 ( 1.359 -0.000 -3.620) 3.867 5.926 ( 3.043 -0.000 -5.427) 6.222 6.011 ( -1.219 -0.000 -7.637) 7.734 6.089 ( 2.033 -0.000 -3.781) 4.293 6.190 ( 1.977 -0.000 1.153) 2.289 6.325 ( 1.893 -0.000 -0.853) 2.076 6.518 ( -1.609 0.000 1.037) 1.914 6.667 ( -1.229 0.000 2.472) 2.761 6.898 ( -0.223 -0.000 -0.611) 0.650 7.058 ( -3.510 0.000 2.355) 4.227 7.111 ( -2.139 0.000 -1.385) 2.548 7.726 ( 4.489 -0.000 4.223) 6.163 7.748 ( 2.645 -0.000 2.986) 3.989 7.995 ( 1.995 -0.000 1.062) 2.260 8.090 ( -1.316 0.000 1.359) 1.892 8.150 ( 1.300 0.000 5.492) 5.644 8.323 ( 2.785 0.000 6.800) 7.348 8.420 ( 1.192 -0.000 -1.319) 1.778 8.676 ( -11.461 0.000 6.216) 13.038 8.766 ( -6.601 0.000 -1.403) 6.749 8.971 ( 0.578 -0.000 -1.707) 1.802 9.147 ( 2.730 -0.000 -5.415) 6.064 9.341 ( -2.390 -0.000 -4.123) 4.766 ======================= Grid point 126 (41/75) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 12.922 -11.263 -0.000) 17.142 1.969 ( 12.339 -10.844 -0.000) 16.427 2.112 ( -5.390 2.324 0.000) 5.870 2.271 ( -8.625 11.662 0.000) 14.505 2.506 ( -0.064 -2.748 -0.000) 2.749 2.562 ( -2.367 2.592 0.000) 3.510 2.709 ( 0.133 -0.332 -0.000) 0.358 2.754 ( -3.965 1.887 0.000) 4.391 3.005 ( 6.437 -1.991 -0.000) 6.738 3.046 ( 1.172 -0.312 -0.000) 1.213 3.468 ( 2.314 -2.910 -0.000) 3.718 3.559 ( -2.425 4.779 0.000) 5.359 4.395 ( 1.550 -13.081 -0.000) 13.173 4.589 ( -7.748 1.870 0.000) 7.971 4.733 ( 4.251 -3.672 -0.000) 5.618 4.897 ( -10.827 3.446 0.000) 11.363 5.055 ( 13.337 -0.107 -0.000) 13.337 5.226 ( 0.365 10.650 0.000) 10.657 5.826 ( 3.580 -2.461 -0.000) 4.344 5.890 ( -0.257 2.508 0.000) 2.521 5.943 ( 5.076 1.765 -0.000) 5.374 6.070 ( -6.052 7.133 0.000) 9.355 6.195 ( -0.164 -2.736 -0.000) 2.741 6.215 ( -0.969 -0.662 0.000) 1.174 6.497 ( 5.172 0.044 -0.000) 5.173 6.541 ( 2.350 0.916 -0.000) 2.522 6.619 ( 7.073 -4.498 -0.000) 8.382 6.782 ( -4.040 7.145 0.000) 8.208 6.923 ( -0.504 -1.275 -0.000) 1.371 6.961 ( -1.879 1.128 0.000) 2.192 7.763 ( 0.621 -4.606 -0.000) 4.647 7.863 ( -7.355 2.354 0.000) 7.722 7.933 ( 4.986 -6.307 -0.000) 8.039 8.075 ( -6.115 2.483 0.000) 6.600 8.263 ( 5.333 -7.326 -0.000) 9.061 8.329 ( 1.283 -3.881 -0.000) 4.087 8.506 ( -7.832 -3.805 0.000) 8.707 8.554 ( -7.126 2.269 0.000) 7.478 8.689 ( 6.803 -2.003 -0.000) 7.092 8.826 ( -0.661 8.567 0.000) 8.593 9.269 ( 0.481 -1.514 -0.000) 1.589 9.305 ( -1.448 1.691 0.000) 2.226 ======================= Grid point 127 (42/75) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 13.728 -10.475 2.376) 17.430 1.826 ( 14.706 -9.382 1.020) 17.474 2.162 ( -2.300 0.457 4.096) 4.719 2.375 ( -5.397 3.627 -2.258) 6.883 2.499 ( -2.214 0.810 2.954) 3.779 2.596 ( -1.537 2.705 -0.988) 3.264 2.703 ( -2.563 -0.135 -2.331) 3.467 2.767 ( -2.675 0.881 0.839) 2.939 3.009 ( 6.174 -0.261 3.508) 7.106 3.071 ( 3.443 -0.395 4.299) 5.522 3.422 ( 0.984 -2.726 -0.591) 2.958 3.621 ( -0.774 2.500 1.002) 2.802 4.238 ( -0.901 -9.722 0.252) 9.767 4.599 ( 0.079 -0.279 0.209) 0.358 4.735 ( -3.670 1.561 1.497) 4.260 4.917 ( -6.786 1.412 -2.460) 7.355 5.056 ( 8.821 -0.622 0.476) 8.855 5.317 ( 1.402 3.762 -1.400) 4.251 5.779 ( 2.507 -1.426 -3.064) 4.208 5.876 ( 3.103 3.804 -5.481) 7.359 6.000 ( 2.720 4.449 -0.165) 5.218 6.085 ( -2.096 0.725 -6.477) 6.846 6.142 ( -0.110 -0.841 -2.779) 2.906 6.239 ( -0.744 1.682 1.449) 2.342 6.433 ( 4.481 -3.513 -4.534) 7.279 6.528 ( 3.761 -0.695 -2.835) 4.761 6.614 ( 5.012 0.478 3.835) 6.329 6.855 ( -1.101 4.081 -1.429) 4.462 6.921 ( -3.122 1.291 1.893) 3.872 6.999 ( 0.013 5.288 -0.698) 5.334 7.735 ( -0.486 -4.125 4.411) 6.059 7.856 ( 1.025 -5.235 1.062) 5.439 7.923 ( -5.932 1.283 3.098) 6.814 8.091 ( -1.995 -1.951 1.417) 3.130 8.197 ( 2.874 -3.956 1.836) 5.223 8.289 ( -0.590 -4.325 3.260) 5.448 8.471 ( -9.042 -3.612 2.335) 10.012 8.587 ( -0.295 0.759 0.990) 1.282 8.671 ( 1.138 -1.263 1.171) 2.064 8.926 ( 0.238 5.517 0.163) 5.525 9.229 ( 0.316 -0.831 -3.262) 3.381 9.309 ( -1.817 2.611 -3.439) 4.685 ======================= Grid point 128 (43/75) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 13.119 -7.217 4.512) 15.638 1.772 ( 13.776 -3.929 3.598) 14.770 2.213 ( -2.595 -0.536 2.285) 3.499 2.341 ( -2.810 -1.028 -3.113) 4.318 2.542 ( -3.371 0.962 -0.818) 3.600 2.624 ( -1.327 2.074 0.654) 2.548 2.666 ( -2.928 0.434 -0.959) 3.112 2.816 ( 0.165 0.843 3.924) 4.017 3.058 ( 9.232 -1.392 4.689) 10.448 3.148 ( -0.237 1.347 5.625) 5.789 3.391 ( -0.777 -1.722 0.749) 2.032 3.650 ( 1.056 0.278 0.903) 1.417 4.150 ( -1.810 -4.348 0.787) 4.775 4.600 ( 2.685 -0.263 0.590) 2.762 4.785 ( -7.707 1.975 1.470) 8.091 4.871 ( -2.810 -0.378 -4.957) 5.711 5.034 ( 2.875 -1.433 -1.886) 3.725 5.304 ( 2.187 0.335 -3.632) 4.253 5.717 ( 3.042 0.118 -4.170) 5.163 5.856 ( 1.887 2.486 -4.742) 5.676 5.970 ( 1.074 -1.269 -7.834) 8.009 6.009 ( 3.448 1.775 -5.912) 7.071 6.104 ( 0.329 0.213 -3.019) 3.045 6.233 ( 1.600 -1.279 -1.340) 2.448 6.369 ( 3.603 -0.268 -1.152) 3.792 6.491 ( 0.005 1.025 -1.557) 1.865 6.680 ( 3.474 0.378 4.301) 5.542 6.884 ( 0.739 1.805 0.703) 2.073 6.994 ( -1.996 4.504 1.550) 5.164 7.061 ( 0.444 4.789 -1.186) 4.954 7.756 ( -0.805 -2.541 5.026) 5.689 7.815 ( 0.284 -4.360 2.506) 5.037 7.965 ( -5.674 0.338 1.391) 5.852 8.083 ( 1.218 -1.276 1.467) 2.294 8.189 ( -1.040 -4.502 5.412) 7.116 8.308 ( -5.091 -1.413 4.677) 7.057 8.459 ( -5.108 -2.452 1.274) 5.808 8.615 ( 4.111 0.142 3.499) 5.401 8.684 ( -3.126 -0.640 1.809) 3.668 8.971 ( 1.248 2.085 -1.022) 2.636 9.168 ( 0.707 0.187 -4.831) 4.886 9.290 ( -2.102 2.389 -4.100) 5.190 ======================= Grid point 129 (44/75) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 8.399 -0.000 4.033) 9.318 1.796 ( 9.639 -0.000 3.216) 10.161 2.191 ( -6.681 0.000 -3.210) 7.413 2.305 ( 1.861 -0.000 -1.247) 2.240 2.524 ( -2.457 0.000 -2.032) 3.189 2.624 ( -4.043 0.000 -1.051) 4.177 2.714 ( 0.576 0.000 4.601) 4.637 2.876 ( 1.506 0.000 3.359) 3.681 3.100 ( 9.612 -0.000 3.408) 10.199 3.238 ( -3.426 0.000 5.995) 6.905 3.393 ( -1.606 0.000 0.862) 1.823 3.661 ( 1.995 -0.000 0.408) 2.036 4.143 ( -0.790 0.000 2.484) 2.606 4.603 ( -0.615 0.000 -0.132) 0.629 4.779 ( -1.326 -0.000 -6.612) 6.744 4.814 ( -6.814 0.000 -0.538) 6.835 4.996 ( 1.289 -0.000 -0.769) 1.501 5.251 ( 1.542 -0.000 -4.107) 4.387 5.674 ( 3.572 -0.000 -2.596) 4.416 5.799 ( 0.703 -0.000 -6.083) 6.123 5.878 ( 1.890 -0.000 -4.024) 4.446 5.928 ( 3.505 -0.000 -5.715) 6.705 6.049 ( 0.375 -0.000 -4.076) 4.093 6.235 ( 1.026 -0.000 1.484) 1.804 6.345 ( 3.608 -0.000 -1.967) 4.110 6.504 ( -1.467 0.000 0.846) 1.694 6.737 ( 2.998 -0.000 3.819) 4.855 6.902 ( 1.260 -0.000 -0.655) 1.420 7.051 ( -0.604 0.000 0.554) 0.820 7.082 ( 0.273 -0.000 -0.153) 0.313 7.803 ( -2.728 0.000 2.979) 4.039 7.810 ( 0.158 0.000 3.215) 3.219 7.981 ( -2.754 0.000 1.264) 3.030 8.096 ( 0.978 -0.000 0.797) 1.262 8.235 ( -2.773 0.000 6.189) 6.782 8.350 ( -6.097 0.000 2.197) 6.480 8.453 ( -1.810 0.000 1.515) 2.360 8.669 ( -3.188 0.000 1.259) 3.428 8.700 ( 4.075 -0.000 3.302) 5.245 8.962 ( 1.903 -0.000 -2.130) 2.856 9.109 ( 0.820 -0.000 -4.097) 4.179 9.264 ( -1.504 0.000 -2.383) 2.818 ======================= Grid point 135 (45/75) ======================= q-point: ( 0.56 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -2.196 -2.196 -2.352) 3.896 2.011 ( 0.364 0.364 -0.847) 0.991 2.184 ( 3.072 3.072 4.698) 6.398 2.193 ( 0.689 0.689 4.141) 4.254 2.489 ( -0.931 -0.931 -1.283) 1.838 2.546 ( -0.601 -0.601 1.050) 1.350 2.692 ( -1.585 -1.585 -2.897) 3.663 2.732 ( -0.396 -0.396 2.739) 2.795 3.030 ( -0.585 -0.585 1.631) 1.829 3.118 ( 1.665 1.665 5.433) 5.922 3.467 ( 0.368 0.368 -4.037) 4.070 3.587 ( 2.678 2.678 3.815) 5.376 4.422 ( -6.088 -6.088 0.442) 8.621 4.435 ( -5.948 -5.948 1.089) 8.482 4.780 ( 0.038 0.038 -1.200) 1.201 4.810 ( -0.438 -0.438 0.310) 0.692 5.197 ( 4.272 4.272 -2.299) 6.465 5.242 ( 4.469 4.469 1.017) 6.401 5.818 ( 0.385 0.385 -4.678) 4.710 5.873 ( 1.986 1.986 -3.645) 4.602 5.983 ( 4.255 4.255 -5.389) 8.078 6.038 ( 3.112 3.112 0.770) 4.467 6.156 ( -1.027 -1.027 -4.169) 4.415 6.223 ( 0.099 0.099 1.332) 1.339 6.485 ( 0.364 0.364 -6.299) 6.320 6.559 ( 0.975 0.975 -1.716) 2.201 6.720 ( 2.317 2.317 0.715) 3.354 6.750 ( 2.779 2.779 1.777) 4.313 6.929 ( 0.838 0.838 -0.147) 1.194 6.936 ( 0.541 0.541 -0.367) 0.849 7.773 ( -2.970 -2.970 2.396) 4.836 7.827 ( -2.664 -2.664 5.214) 6.432 7.954 ( -3.647 -3.647 -0.460) 5.178 8.050 ( -1.063 -1.063 5.538) 5.739 8.282 ( -3.474 -3.474 -0.063) 4.913 8.314 ( -4.553 -4.553 1.988) 6.738 8.458 ( -2.502 -2.502 1.410) 3.808 8.479 ( -3.374 -3.374 2.881) 5.574 8.807 ( 3.786 3.786 0.318) 5.364 8.826 ( 3.939 3.939 1.485) 5.765 9.250 ( -0.269 -0.269 -3.957) 3.975 9.263 ( -0.094 -0.094 -2.895) 2.898 ======================= Grid point 137 (46/75) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 2.057 -5.875 -2.580) 6.738 1.975 ( 7.094 -3.685 -0.099) 7.994 2.210 ( 0.231 -3.405 2.678) 4.338 2.323 ( -1.847 3.271 3.173) 4.917 2.461 ( -2.832 0.415 -3.201) 4.294 2.560 ( -1.838 2.484 -0.492) 3.129 2.648 ( -0.645 -0.232 0.565) 0.888 2.799 ( -0.172 1.056 6.019) 6.114 3.071 ( -2.770 -1.586 6.634) 7.362 3.205 ( 4.289 1.326 3.848) 5.913 3.414 ( 0.509 -0.975 -2.578) 2.803 3.668 ( 3.601 2.456 2.188) 4.877 4.254 ( 1.118 -12.277 1.772) 12.455 4.480 ( -15.008 2.612 0.539) 15.243 4.748 ( 2.045 -1.635 -0.167) 2.624 4.811 ( -3.297 1.738 -3.569) 5.160 5.153 ( 6.515 -2.645 -3.223) 7.735 5.290 ( -1.184 2.369 -3.017) 4.015 5.757 ( 2.166 -0.161 -4.056) 4.601 5.841 ( 2.357 3.538 -5.812) 7.201 5.977 ( 5.397 5.763 -7.560) 10.931 6.053 ( 3.331 -0.511 -2.419) 4.149 6.096 ( -1.084 0.671 -2.542) 2.844 6.246 ( 0.997 1.365 -1.084) 2.008 6.399 ( 1.619 0.378 -3.337) 3.728 6.514 ( 1.607 -0.399 -4.503) 4.798 6.738 ( 4.966 -0.872 3.143) 5.941 6.862 ( 0.210 6.198 2.440) 6.664 6.927 ( 3.164 1.446 -0.288) 3.491 6.995 ( 0.871 6.579 -0.494) 6.655 7.780 ( -1.657 -3.401 4.699) 6.033 7.847 ( -5.353 -3.846 3.036) 7.257 7.902 ( -4.295 -4.186 2.046) 6.337 8.110 ( -1.926 -1.380 4.154) 4.782 8.231 ( -3.766 -6.193 3.839) 8.202 8.273 ( -6.557 -5.919 3.467) 9.489 8.434 ( -1.031 -3.405 2.417) 4.301 8.537 ( -5.666 3.431 2.117) 6.954 8.812 ( 9.938 -1.695 2.414) 10.366 8.936 ( 0.472 5.553 0.733) 5.621 9.176 ( 0.689 -0.513 -5.237) 5.307 9.231 ( -1.415 2.391 -4.159) 5.002 ======================= Grid point 138 (47/75) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 0.236 -3.084 -3.972) 5.035 1.904 ( 1.962 -3.960 -4.514) 6.317 2.165 ( 0.184 -3.660 1.582) 3.992 2.354 ( 2.602 -0.504 -2.324) 3.525 2.443 ( -5.914 1.384 0.526) 6.096 2.593 ( 0.459 1.670 1.361) 2.203 2.698 ( -1.182 1.185 3.601) 3.971 2.897 ( 2.890 1.413 4.975) 5.925 3.159 ( -2.128 -1.072 8.351) 8.684 3.238 ( 4.099 0.713 -1.153) 4.317 3.378 ( -1.764 -1.187 -0.404) 2.164 3.705 ( 4.491 0.584 0.350) 4.542 4.165 ( -0.925 -5.692 2.816) 6.418 4.487 ( -14.603 0.011 -2.553) 14.824 4.734 ( -2.790 0.498 -1.735) 3.323 4.778 ( 0.708 0.490 -1.554) 1.776 5.069 ( 4.676 -2.701 -2.789) 6.078 5.245 ( -2.287 0.062 -5.084) 5.575 5.712 ( 2.687 0.604 -3.430) 4.399 5.805 ( 0.942 1.324 -4.423) 4.712 5.915 ( 3.954 0.713 -5.763) 7.025 6.010 ( 6.490 0.274 -5.367) 8.426 6.059 ( 1.335 -0.283 -2.900) 3.205 6.238 ( 0.350 0.608 0.449) 0.833 6.403 ( 4.612 0.220 -2.332) 5.173 6.478 ( 0.359 1.869 0.329) 1.932 6.776 ( 2.795 0.467 2.474) 3.762 6.924 ( 4.058 1.402 -1.310) 4.489 6.995 ( 0.745 6.943 1.466) 7.135 7.074 ( 2.478 4.888 0.121) 5.481 7.774 ( -3.966 -4.050 1.534) 5.872 7.822 ( -4.399 -5.709 3.106) 7.848 7.916 ( -4.920 1.515 3.555) 6.257 8.119 ( -1.075 -1.602 0.958) 2.154 8.213 ( -6.578 -6.978 5.612) 11.111 8.274 ( -6.929 -2.400 5.345) 9.074 8.421 ( -1.237 -1.373 0.156) 1.854 8.600 ( -3.847 2.294 1.137) 4.621 8.838 ( 10.559 -0.730 3.757) 11.231 8.978 ( 2.249 1.810 -1.321) 3.175 9.107 ( -0.003 -0.062 -4.366) 4.366 9.228 ( -1.198 2.777 -1.502) 3.377 ======================= Grid point 139 (48/75) ======================= q-point: (-0.11 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -4.351 -0.000 -7.597) 8.755 1.754 ( -6.697 -0.000 -11.060) 12.929 2.196 ( 1.800 0.000 5.460) 5.749 2.306 ( 0.601 -0.000 -2.318) 2.395 2.477 ( -0.073 0.000 2.441) 2.442 2.638 ( 1.427 0.000 3.323) 3.617 2.739 ( -2.078 0.000 0.771) 2.216 2.944 ( 4.468 -0.000 0.073) 4.469 3.148 ( 0.157 -0.000 -8.886) 8.887 3.287 ( -1.494 0.000 7.105) 7.260 3.378 ( -1.631 0.000 1.891) 2.498 3.701 ( 3.911 -0.000 -1.298) 4.121 4.158 ( -2.297 0.000 0.988) 2.500 4.439 ( -13.908 0.000 -3.207) 14.273 4.717 ( 0.971 -0.000 0.489) 1.087 4.793 ( -0.038 0.000 1.681) 1.681 5.031 ( 1.731 -0.000 0.294) 1.756 5.177 ( -3.437 0.000 -4.484) 5.650 5.673 ( 2.713 -0.000 -2.760) 3.870 5.773 ( 0.408 -0.000 -1.057) 1.133 5.863 ( 1.771 -0.000 -3.203) 3.660 5.945 ( 5.494 -0.000 -3.049) 6.283 6.029 ( 5.546 -0.000 -1.004) 5.636 6.254 ( 0.217 -0.000 0.121) 0.248 6.355 ( 2.370 -0.000 -3.409) 4.152 6.521 ( 1.577 -0.000 2.374) 2.850 6.802 ( 2.553 -0.000 0.192) 2.561 6.903 ( 2.897 -0.000 -2.588) 3.884 7.074 ( 2.187 -0.000 1.599) 2.709 7.119 ( 3.455 -0.000 1.273) 3.681 7.727 ( -7.412 0.000 -2.360) 7.779 7.827 ( -3.324 0.000 2.808) 4.352 7.993 ( -2.701 0.000 4.463) 5.216 8.105 ( -2.650 0.000 -1.500) 3.045 8.214 ( -5.435 0.000 3.120) 6.267 8.327 ( -3.913 0.000 3.559) 5.289 8.410 ( -4.099 0.000 0.345) 4.114 8.624 ( -2.483 0.000 0.500) 2.533 8.883 ( 10.343 -0.000 3.267) 10.846 8.969 ( 3.449 -0.000 -1.378) 3.714 9.058 ( -0.805 -0.000 -2.696) 2.814 9.250 ( -0.024 0.000 1.260) 1.260 ======================= Grid point 146 (49/75) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -3.195 -3.195 -7.745) 8.967 1.946 ( -3.916 -3.916 -7.434) 9.270 2.272 ( 0.039 0.039 3.456) 3.456 2.273 ( -4.154 -4.154 -1.685) 6.112 2.432 ( 1.818 1.818 0.340) 2.594 2.580 ( 2.155 2.155 2.578) 3.992 2.677 ( -0.055 -0.055 3.056) 3.057 2.909 ( 2.811 2.811 6.515) 7.633 3.147 ( -2.146 -2.146 9.700) 10.164 3.261 ( 1.704 1.704 -2.172) 3.244 3.377 ( -1.109 -1.109 -1.922) 2.480 3.737 ( 3.379 3.379 0.093) 4.779 4.280 ( -7.362 -7.362 0.875) 10.448 4.293 ( -6.070 -6.070 0.025) 8.584 4.711 ( -0.920 -0.920 -2.951) 3.225 4.782 ( 1.350 1.350 -0.344) 1.941 5.141 ( -0.236 -0.236 -4.204) 4.217 5.210 ( -1.765 -1.765 -5.111) 5.688 5.728 ( 1.217 1.217 -3.473) 3.876 5.798 ( 1.513 1.513 -4.131) 4.652 5.942 ( 2.309 2.309 -7.056) 7.776 6.041 ( 0.187 0.187 -5.413) 5.420 6.085 ( 5.503 5.503 -0.804) 7.823 6.238 ( -0.215 -0.215 0.284) 0.416 6.448 ( 4.656 4.656 3.114) 7.284 6.462 ( 0.548 0.548 -5.191) 5.248 6.797 ( 2.293 2.293 -1.113) 3.429 6.915 ( 3.463 3.463 2.077) 5.320 6.993 ( 4.787 4.787 -1.030) 6.847 7.022 ( 4.574 4.574 1.104) 6.563 7.791 ( -5.238 -5.238 -0.607) 7.432 7.837 ( -0.633 -0.633 5.043) 5.121 7.855 ( -7.465 -7.465 4.487) 11.471 8.104 ( -4.443 -4.443 0.978) 6.359 8.221 ( -7.283 -7.283 6.288) 12.067 8.249 ( -5.642 -5.642 5.452) 9.664 8.453 ( -0.906 -0.906 -0.270) 1.309 8.529 ( 1.679 1.679 1.765) 2.958 8.933 ( 3.003 3.003 1.466) 4.492 8.970 ( 3.353 3.353 0.484) 4.767 9.127 ( 1.101 1.101 -3.147) 3.511 9.176 ( 0.499 0.499 -2.114) 2.229 ======================= Grid point 147 (50/75) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -5.450 -1.880 -12.388) 13.663 1.719 ( -6.822 -6.795 -13.465) 16.554 2.177 ( -6.777 -3.859 -1.988) 8.048 2.330 ( 2.894 0.865 2.999) 4.256 2.504 ( 3.589 1.121 5.909) 7.004 2.641 ( 1.062 1.739 2.460) 3.194 2.711 ( -1.663 -0.443 1.893) 2.558 2.999 ( 5.635 2.812 -0.407) 6.311 3.151 ( -1.198 -1.196 -15.112) 15.206 3.267 ( -1.156 0.097 9.186) 9.259 3.363 ( -1.866 -1.379 3.256) 3.998 3.752 ( 4.108 1.344 -2.517) 5.001 4.158 ( -2.932 -5.977 0.415) 6.670 4.263 ( -12.199 -1.158 -1.178) 12.310 4.726 ( 0.940 0.591 4.716) 4.845 4.795 ( 1.147 0.968 0.015) 1.501 5.064 ( 0.180 -2.779 -2.576) 3.794 5.124 ( -4.562 -0.786 -4.969) 6.791 5.705 ( 2.677 1.241 -2.218) 3.691 5.772 ( -0.104 -0.009 -1.255) 1.259 5.875 ( 0.716 0.351 -4.848) 4.913 5.970 ( -0.368 -0.703 -3.473) 3.562 6.139 ( 8.039 2.777 -0.638) 8.529 6.253 ( 0.614 0.512 0.809) 1.137 6.382 ( 0.229 -1.118 -5.607) 5.722 6.556 ( 5.570 2.331 4.411) 7.477 6.821 ( 4.865 4.983 -1.968) 7.237 6.959 ( 6.096 1.290 -1.825) 6.493 7.060 ( 3.478 5.670 1.981) 6.941 7.120 ( 2.820 6.066 1.160) 6.790 7.673 ( -6.986 -5.943 -3.958) 9.990 7.829 ( -2.831 -6.718 5.437) 9.094 7.920 ( -3.779 2.524 3.838) 5.948 8.045 ( -7.584 -3.648 -0.826) 8.456 8.199 ( -6.990 -6.662 5.027) 10.887 8.262 ( -6.273 -3.326 5.408) 8.925 8.412 ( 1.171 -1.166 -2.867) 3.309 8.591 ( 0.890 3.047 1.294) 3.429 8.969 ( 3.832 1.160 -0.181) 4.008 8.998 ( 2.181 2.932 -1.335) 3.890 9.102 ( 5.266 -2.878 0.981) 6.081 9.212 ( -1.953 3.492 1.856) 4.411 ======================= Grid point 148 (51/75) ======================= q-point: (-0.11 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -8.888 -0.000 -17.205) 19.365 1.464 ( -10.015 0.000 -15.014) 18.048 2.113 ( -10.861 0.000 -3.823) 11.514 2.395 ( 3.699 -0.000 5.727) 6.817 2.582 ( 6.002 -0.000 4.022) 7.225 2.691 ( -1.497 -0.000 -5.566) 5.764 2.711 ( 0.631 0.000 5.369) 5.406 2.875 ( -6.789 -0.000 -19.345) 20.502 2.973 ( 4.779 -0.000 -5.528) 7.308 3.369 ( 0.711 0.000 4.833) 4.885 3.409 ( -1.026 0.000 4.010) 4.139 3.714 ( 2.810 -0.000 -3.762) 4.696 4.137 ( -1.404 0.000 1.921) 2.379 4.254 ( -9.906 0.000 0.838) 9.941 4.778 ( 1.152 -0.000 -0.703) 1.350 4.836 ( 1.868 0.000 6.652) 6.909 5.035 ( -2.568 0.000 1.846) 3.162 5.065 ( -5.279 0.000 -2.469) 5.828 5.703 ( 4.026 -0.000 0.215) 4.032 5.772 ( -0.493 0.000 1.751) 1.819 5.827 ( -0.802 -0.000 -2.718) 2.834 5.943 ( -0.881 0.000 0.299) 0.930 6.135 ( 5.932 -0.000 -3.245) 6.761 6.245 ( 1.700 -0.000 -1.739) 2.432 6.318 ( -0.804 -0.000 -1.737) 1.914 6.626 ( 7.605 -0.000 3.945) 8.567 6.850 ( 7.193 -0.000 -1.294) 7.309 6.929 ( 5.922 -0.000 -2.208) 6.321 7.136 ( 2.823 -0.000 2.121) 3.531 7.189 ( 4.045 -0.000 1.079) 4.187 7.573 ( -9.047 0.000 -3.468) 9.689 7.806 ( -0.753 -0.000 -1.744) 1.900 7.974 ( -7.363 0.000 -2.957) 7.934 7.995 ( -5.200 0.000 1.001) 5.296 8.219 ( -4.030 0.000 5.337) 6.687 8.305 ( -5.945 0.000 3.464) 6.881 8.360 ( -1.823 0.000 -2.533) 3.121 8.636 ( 1.014 0.000 2.816) 2.993 8.968 ( 2.872 -0.000 -0.605) 2.935 9.015 ( -0.055 -0.000 -0.374) 0.378 9.097 ( 8.880 -0.000 1.910) 9.084 9.274 ( -1.254 0.000 2.972) 3.226 ======================= Grid point 156 (52/75) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -4.605 -4.605 -17.866) 19.016 1.404 ( -7.440 -7.440 -18.053) 20.895 2.027 ( -6.676 -6.676 -5.952) 11.161 2.421 ( 1.506 1.506 5.076) 5.505 2.641 ( 2.670 2.670 5.472) 6.648 2.660 ( 1.237 1.237 -2.975) 3.451 2.730 ( -1.071 -1.071 4.471) 4.720 2.820 ( -3.761 -3.761 -22.961) 23.570 3.012 ( 3.368 3.368 -7.221) 8.650 3.368 ( 0.628 0.628 5.644) 5.714 3.404 ( -1.595 -1.595 5.166) 5.636 3.738 ( 1.565 1.565 -5.238) 5.686 4.147 ( -2.480 -2.480 3.565) 5.001 4.163 ( -3.181 -3.181 2.259) 5.034 4.787 ( 0.212 0.212 -2.930) 2.946 4.851 ( 1.734 1.734 8.940) 9.270 5.016 ( -2.684 -2.684 -2.517) 4.554 5.025 ( -2.875 -2.875 -0.016) 4.066 5.729 ( 2.486 2.486 0.562) 3.561 5.775 ( -0.284 -0.284 2.163) 2.200 5.818 ( -0.477 -0.477 -3.446) 3.512 5.936 ( -1.032 -1.032 0.054) 1.460 6.158 ( 1.496 1.496 -7.532) 7.824 6.279 ( 0.709 0.709 1.091) 1.482 6.305 ( -1.211 -1.211 -1.802) 2.486 6.691 ( 2.757 2.757 5.999) 7.155 6.892 ( 10.485 10.485 -3.183) 15.166 7.029 ( 3.675 3.675 -0.392) 5.212 7.127 ( 5.465 5.465 0.570) 7.750 7.188 ( 4.235 4.235 1.916) 6.288 7.514 ( -7.565 -7.565 -4.300) 11.531 7.869 ( -2.479 -2.479 1.905) 3.991 7.871 ( -0.918 -0.918 -4.674) 4.851 7.954 ( -4.709 -4.709 0.209) 6.663 8.164 ( -9.783 -9.783 8.815) 16.405 8.261 ( -2.664 -2.664 3.551) 5.177 8.362 ( -0.030 -0.030 -5.172) 5.172 8.648 ( 2.691 2.691 2.276) 4.434 8.996 ( 1.643 1.643 -0.919) 2.498 8.999 ( 1.346 1.346 -0.329) 1.932 9.214 ( 1.461 1.461 3.818) 4.341 9.214 ( 0.691 0.691 2.065) 2.285 ======================= Grid point 157 (53/75) ======================= q-point: (-0.11 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -7.345 -0.000 -21.364) 22.592 1.083 ( -10.324 -0.000 -20.473) 22.929 1.807 ( -12.654 -0.000 -21.024) 24.539 2.430 ( -1.145 -0.000 -19.117) 19.152 2.509 ( 0.999 0.000 6.308) 6.387 2.680 ( 2.837 -0.000 0.836) 2.958 2.713 ( -2.136 0.000 -0.140) 2.141 2.811 ( 1.049 0.000 6.189) 6.277 2.928 ( 1.952 -0.000 -7.573) 7.821 3.426 ( 1.644 -0.000 1.519) 2.238 3.442 ( -0.610 0.000 2.473) 2.547 3.681 ( 0.113 -0.000 -3.096) 3.098 4.175 ( 0.316 0.000 3.560) 3.574 4.201 ( -3.579 0.000 3.720) 5.162 4.721 ( -0.902 -0.000 -6.403) 6.466 4.950 ( 1.185 0.000 3.161) 3.376 4.986 ( -3.943 0.000 0.328) 3.956 5.051 ( -2.379 0.000 7.890) 8.241 5.753 ( 0.756 -0.000 -1.478) 1.660 5.805 ( 1.686 0.000 3.077) 3.508 5.820 ( 0.444 0.000 4.942) 4.962 5.944 ( -1.367 0.000 2.052) 2.466 6.032 ( -3.217 -0.000 -9.244) 9.788 6.288 ( 2.524 -0.000 0.803) 2.649 6.307 ( -0.392 0.000 0.636) 0.747 6.790 ( 4.514 -0.000 6.432) 7.858 6.970 ( 13.193 -0.000 -2.262) 13.386 7.003 ( 8.662 -0.000 -1.795) 8.846 7.202 ( 3.510 -0.000 0.978) 3.643 7.253 ( 3.470 -0.000 1.255) 3.690 7.402 ( -9.997 0.000 -2.184) 10.232 7.761 ( 3.261 -0.000 -7.165) 7.872 7.827 ( -3.094 -0.000 -7.273) 7.903 7.905 ( -7.954 0.000 -1.876) 8.172 8.238 ( -9.853 0.000 11.835) 15.400 8.275 ( 0.316 -0.000 -3.434) 3.449 8.299 ( -3.399 0.000 0.875) 3.509 8.704 ( 1.577 0.000 3.720) 4.041 9.000 ( 2.356 -0.000 0.276) 2.372 9.016 ( 0.217 0.000 0.569) 0.609 9.217 ( 5.158 -0.000 0.548) 5.187 9.290 ( -1.872 0.000 3.134) 3.650 ======================= Grid point 166 (54/75) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -0.000 -0.000 -24.597) 24.597 0.687 ( -0.000 -0.000 -24.597) 24.597 1.261 ( -0.000 -0.000 -41.451) 41.451 2.268 ( -0.000 -0.000 -5.873) 5.873 2.604 ( 0.000 0.000 6.635) 6.635 2.701 ( 0.000 0.000 0.012) 0.012 2.701 ( 0.000 0.000 0.012) 0.012 2.842 ( -0.000 -0.000 -6.311) 6.311 2.868 ( 0.000 0.000 0.662) 0.662 3.458 ( 0.000 0.000 0.682) 0.682 3.458 ( 0.000 0.000 0.682) 0.682 3.670 ( 0.000 0.000 2.257) 2.257 4.216 ( 0.000 0.000 1.973) 1.973 4.216 ( 0.000 0.000 1.973) 1.973 4.608 ( -0.000 -0.000 -8.654) 8.654 4.973 ( 0.000 0.000 1.668) 1.668 4.973 ( 0.000 0.000 1.668) 1.668 5.158 ( 0.000 0.000 7.716) 7.716 5.728 ( -0.000 -0.000 -1.155) 1.155 5.871 ( -0.000 -0.000 -8.700) 8.700 5.906 ( 0.000 0.000 6.479) 6.479 5.906 ( 0.000 0.000 6.479) 6.479 5.962 ( 0.000 0.000 2.166) 2.166 6.316 ( 0.000 0.000 0.843) 0.843 6.316 ( 0.000 0.000 0.843) 0.843 6.909 ( 0.000 0.000 7.040) 7.040 7.069 ( -0.000 -0.000 -0.792) 0.792 7.069 ( -0.000 -0.000 -0.792) 0.792 7.198 ( -0.000 -0.000 -4.048) 4.048 7.321 ( 0.000 0.000 2.679) 2.679 7.321 ( 0.000 0.000 2.679) 2.679 7.694 ( -0.000 -0.000 -9.391) 9.391 7.694 ( -0.000 -0.000 -9.391) 9.391 7.782 ( -0.000 -0.000 -2.592) 2.592 8.208 ( -0.000 -0.000 -5.535) 5.535 8.308 ( 0.000 0.000 2.131) 2.131 8.310 ( 0.000 0.000 10.675) 10.675 8.765 ( 0.000 0.000 4.411) 4.411 9.030 ( 0.000 0.000 0.968) 0.968 9.030 ( 0.000 0.000 0.968) 0.968 9.227 ( -0.000 -0.000 -2.495) 2.495 9.325 ( 0.000 0.000 2.632) 2.632 ======================= Grid point 187 (55/75) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 5.795 5.795 2.327) 8.520 2.051 ( 1.083 1.083 0.459) 1.599 2.368 ( 2.614 2.614 3.263) 4.931 2.399 ( 3.696 3.696 3.886) 6.514 2.498 ( -4.256 -4.256 -1.179) 6.134 2.501 ( -2.186 -2.186 -1.711) 3.534 2.593 ( 0.714 0.714 -4.830) 4.935 2.679 ( -4.476 -4.476 -0.588) 6.357 3.304 ( 2.799 2.799 6.324) 7.461 3.340 ( -0.140 -0.140 4.086) 4.090 3.488 ( 1.731 1.731 -1.689) 2.974 3.547 ( -2.664 -2.664 -0.527) 3.804 4.566 ( 4.156 4.156 1.652) 6.106 4.643 ( -0.883 -0.883 1.214) 1.741 4.783 ( 9.331 9.331 -0.164) 13.197 4.901 ( 5.027 5.027 -3.024) 7.725 5.037 ( -6.929 -6.929 2.079) 10.017 5.061 ( -5.241 -5.241 -2.344) 7.773 5.551 ( -0.536 -0.536 -0.434) 0.874 5.599 ( -4.098 -4.098 -3.464) 6.751 5.870 ( 4.681 4.681 1.309) 6.749 5.913 ( 0.134 0.134 0.036) 0.193 5.949 ( 0.177 0.177 -4.486) 4.493 6.084 ( -8.080 -8.080 -2.703) 11.742 6.409 ( 2.625 2.625 -0.366) 3.731 6.424 ( 1.446 1.446 -0.769) 2.185 6.733 ( 1.102 1.102 3.983) 4.277 6.776 ( -2.775 -2.775 1.264) 4.123 6.842 ( 0.173 0.173 -1.823) 1.839 6.888 ( -2.408 -2.408 -2.281) 4.099 7.983 ( 1.527 1.527 1.042) 2.397 7.998 ( 1.327 1.327 0.853) 2.061 8.155 ( 1.401 1.401 1.328) 2.385 8.196 ( -0.540 -0.540 0.570) 0.952 8.495 ( 4.946 4.946 3.047) 7.630 8.523 ( 2.537 2.537 4.747) 5.950 8.621 ( 4.039 4.039 0.299) 5.719 8.701 ( -2.135 -2.135 -1.658) 3.445 8.781 ( -3.100 -3.100 1.735) 4.716 8.784 ( -3.178 -3.178 0.786) 4.562 8.987 ( -1.258 -1.258 -4.957) 5.267 8.988 ( -1.264 -1.264 -3.018) 3.508 ======================= Grid point 192 (56/75) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 20.645 -0.000 -0.000) 20.645 1.382 ( 23.856 -0.000 -0.000) 23.856 2.159 ( -1.028 0.000 0.000) 1.028 2.386 ( 14.240 -0.000 -0.000) 14.240 2.526 ( -4.489 0.000 0.000) 4.489 2.674 ( 4.398 -0.000 -0.000) 4.398 2.738 ( 6.597 -0.000 -0.000) 6.597 2.741 ( -0.933 0.000 0.000) 0.933 2.842 ( -1.793 0.000 0.000) 1.793 3.118 ( -5.807 0.000 0.000) 5.807 3.385 ( -3.407 0.000 0.000) 3.407 3.663 ( -2.706 0.000 0.000) 2.706 4.189 ( -4.315 0.000 0.000) 4.315 4.480 ( 7.667 -0.000 -0.000) 7.667 4.848 ( -2.832 0.000 0.000) 2.832 4.877 ( 7.499 -0.000 -0.000) 7.499 5.127 ( -9.350 0.000 0.000) 9.350 5.303 ( 6.021 -0.000 -0.000) 6.021 5.753 ( -0.280 0.000 0.000) 0.280 5.981 ( 2.392 -0.000 -0.000) 2.392 6.023 ( 0.699 -0.000 -0.000) 0.699 6.050 ( 9.381 -0.000 -0.000) 9.381 6.118 ( 1.491 -0.000 -0.000) 1.491 6.308 ( 3.456 -0.000 -0.000) 3.456 6.310 ( -1.817 0.000 0.000) 1.817 6.477 ( 0.725 -0.000 -0.000) 0.725 6.646 ( -3.867 0.000 0.000) 3.867 6.924 ( -3.869 0.000 0.000) 3.869 6.996 ( -1.873 0.000 0.000) 1.873 7.136 ( -1.852 0.000 0.000) 1.852 7.611 ( 2.293 -0.000 -0.000) 2.293 7.739 ( 4.627 -0.000 -0.000) 4.627 8.008 ( -3.744 0.000 0.000) 3.744 8.070 ( -0.608 0.000 0.000) 0.608 8.089 ( 13.552 -0.000 -0.000) 13.552 8.133 ( -3.870 0.000 0.000) 3.870 8.447 ( 3.445 -0.000 -0.000) 3.445 8.571 ( -12.372 0.000 0.000) 12.372 8.782 ( -8.613 0.000 0.000) 8.613 8.991 ( 0.234 -0.000 -0.000) 0.234 9.232 ( 1.122 -0.000 -0.000) 1.122 9.417 ( -2.675 0.000 0.000) 2.675 ======================= Grid point 201 (57/75) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 16.093 -8.556 -0.000) 18.226 1.719 ( 20.604 -4.849 -0.000) 21.167 2.137 ( -2.136 0.138 0.000) 2.140 2.440 ( -2.826 0.361 0.000) 2.849 2.460 ( -3.393 0.416 0.000) 3.418 2.641 ( -3.105 2.246 0.000) 3.833 2.724 ( -1.231 0.705 0.000) 1.419 2.784 ( -4.106 1.220 0.000) 4.283 2.959 ( 10.929 -2.727 -0.000) 11.264 3.050 ( -1.216 1.966 0.000) 2.311 3.394 ( 3.996 -1.898 -0.000) 4.424 3.633 ( -1.579 0.299 0.000) 1.607 4.149 ( -3.880 -3.788 0.000) 5.422 4.590 ( 5.829 -0.523 -0.000) 5.852 4.748 ( -9.127 1.703 0.000) 9.284 4.964 ( -3.636 2.187 0.000) 4.243 5.031 ( 5.846 -2.071 -0.000) 6.202 5.361 ( 2.772 1.179 -0.000) 3.013 5.777 ( 1.889 -1.787 -0.000) 2.600 5.973 ( 0.930 3.010 0.000) 3.151 6.029 ( 3.644 2.886 -0.000) 4.648 6.130 ( 2.017 0.648 -0.000) 2.119 6.188 ( 3.255 -1.447 -0.000) 3.562 6.250 ( -2.331 3.355 0.000) 4.085 6.400 ( 5.966 -4.730 -0.000) 7.614 6.537 ( 5.798 -1.282 -0.000) 5.938 6.602 ( 0.256 1.647 0.000) 1.666 6.874 ( -3.669 -0.946 0.000) 3.789 6.955 ( -0.196 4.844 0.000) 4.848 7.083 ( 0.023 5.264 0.000) 5.264 7.650 ( 0.532 -2.865 -0.000) 2.914 7.801 ( 1.401 -2.358 -0.000) 2.743 7.914 ( -8.182 -0.161 0.000) 8.184 8.057 ( -3.227 -1.744 0.000) 3.668 8.142 ( 1.701 -2.474 -0.000) 3.002 8.204 ( -0.197 -3.248 -0.000) 3.254 8.423 ( -9.608 -1.134 0.000) 9.674 8.564 ( 9.097 -2.140 -0.000) 9.345 8.664 ( -6.443 0.650 0.000) 6.476 8.981 ( 0.542 2.643 0.000) 2.698 9.241 ( -0.065 -0.408 -0.000) 0.413 9.363 ( -2.840 1.832 0.000) 3.379 ======================= Grid point 202 (58/75) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 16.993 -0.000 3.451) 17.340 1.703 ( 19.165 -0.000 2.298) 19.302 2.165 ( -1.465 0.000 3.624) 3.909 2.389 ( -4.083 0.000 -4.445) 6.035 2.516 ( -1.998 0.000 4.377) 4.812 2.638 ( -2.514 0.000 -1.932) 3.170 2.721 ( -3.326 0.000 -3.125) 4.563 2.782 ( -1.031 0.000 1.039) 1.463 2.980 ( 9.327 -0.000 4.999) 10.583 3.096 ( -0.424 0.000 3.979) 4.001 3.376 ( 2.942 -0.000 -0.363) 2.965 3.638 ( -0.616 0.000 0.768) 0.985 4.122 ( -4.201 0.000 -0.331) 4.214 4.590 ( 6.341 -0.000 0.487) 6.360 4.774 ( -10.897 0.000 1.783) 11.042 4.939 ( 1.341 -0.000 -4.920) 5.099 5.032 ( 0.607 0.000 1.064) 1.225 5.350 ( 3.117 -0.000 -2.549) 4.026 5.754 ( 1.857 -0.000 -1.475) 2.372 5.946 ( 1.327 -0.000 -5.719) 5.871 6.033 ( 3.163 -0.000 -3.495) 4.714 6.109 ( 2.075 -0.000 -4.436) 4.897 6.166 ( 3.522 -0.000 -2.495) 4.316 6.236 ( 1.680 -0.000 -3.262) 3.669 6.367 ( 3.704 -0.000 0.466) 3.734 6.517 ( 2.352 -0.000 -1.503) 2.791 6.634 ( 1.347 0.000 2.854) 3.156 6.879 ( -2.077 0.000 1.267) 2.433 7.003 ( 0.210 0.000 1.724) 1.737 7.113 ( -0.186 -0.000 -1.107) 1.122 7.669 ( 0.218 0.000 5.053) 5.058 7.777 ( 1.523 -0.000 -1.045) 1.847 7.933 ( -8.685 0.000 3.628) 9.412 8.057 ( -1.462 0.000 1.423) 2.040 8.111 ( 0.167 -0.000 -0.101) 0.195 8.230 ( -2.888 0.000 5.198) 5.946 8.428 ( -7.710 0.000 1.345) 7.827 8.562 ( 9.882 -0.000 2.530) 10.201 8.672 ( -6.746 0.000 0.378) 6.757 8.996 ( 0.879 -0.000 -0.401) 0.966 9.220 ( 0.018 -0.000 -2.713) 2.713 9.355 ( -2.927 0.000 -2.923) 4.137 ======================= Grid point 210 (59/75) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 9.698 -8.052 -0.000) 12.605 2.046 ( 14.966 -7.000 -0.000) 16.522 2.081 ( -3.897 2.899 0.000) 4.857 2.303 ( -6.928 8.202 0.000) 10.736 2.466 ( 0.092 -3.158 -0.000) 3.159 2.547 ( -5.145 2.830 0.000) 5.872 2.702 ( -0.645 -0.100 0.000) 0.652 2.719 ( -3.159 0.018 0.000) 3.160 3.038 ( -0.016 -0.708 -0.000) 0.708 3.044 ( -0.402 -1.374 -0.000) 1.432 3.510 ( 8.190 -0.507 -0.000) 8.206 3.597 ( -0.281 3.901 0.000) 3.911 4.233 ( 0.892 -12.464 -0.000) 12.496 4.470 ( -15.195 3.956 0.000) 15.701 4.748 ( 4.459 -3.171 -0.000) 5.472 4.855 ( -4.025 3.978 0.000) 5.659 5.198 ( 9.850 -2.762 -0.000) 10.230 5.331 ( -0.965 5.332 0.000) 5.419 5.843 ( 3.374 -2.489 -0.000) 4.193 5.922 ( -1.811 3.514 0.000) 3.954 6.054 ( 5.907 2.770 -0.000) 6.524 6.111 ( -0.135 4.541 0.000) 4.543 6.194 ( 2.281 0.943 -0.000) 2.468 6.219 ( 1.262 2.746 0.000) 3.022 6.521 ( 2.462 -3.814 -0.000) 4.540 6.583 ( -0.585 2.085 0.000) 2.166 6.675 ( 9.104 -3.334 -0.000) 9.695 6.830 ( -3.376 5.532 0.000) 6.481 6.909 ( 4.001 0.032 -0.000) 4.002 7.000 ( -0.511 6.680 0.000) 6.700 7.702 ( 0.023 -4.427 -0.000) 4.427 7.773 ( -6.745 -0.667 0.000) 6.778 7.904 ( 1.086 -4.652 -0.000) 4.777 8.000 ( -7.107 -0.043 0.000) 7.107 8.198 ( -4.680 -7.913 -0.000) 9.193 8.226 ( -5.979 -5.971 0.000) 8.450 8.382 ( 0.820 -3.319 -0.000) 3.418 8.501 ( -6.563 4.336 0.000) 7.866 8.780 ( 10.711 -2.561 -0.000) 11.012 8.921 ( -0.639 6.647 0.000) 6.678 9.255 ( 0.458 -1.701 -0.000) 1.762 9.301 ( -2.620 1.731 0.000) 3.141 ======================= Grid point 211 (60/75) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 11.767 -5.397 1.024) 12.986 1.946 ( 12.481 -2.950 -2.389) 13.046 2.151 ( 0.007 0.257 4.174) 4.182 2.339 ( -3.377 0.661 -2.407) 4.200 2.474 ( -2.923 0.343 2.963) 4.176 2.578 ( -4.659 1.054 0.162) 4.779 2.673 ( -2.345 0.480 -4.018) 4.677 2.752 ( -1.661 1.584 3.796) 4.435 2.991 ( -4.008 -1.929 1.209) 4.609 3.128 ( 1.688 0.137 8.112) 8.287 3.472 ( 8.172 0.619 -5.108) 9.657 3.655 ( 3.505 0.732 2.898) 4.607 4.110 ( -1.964 -6.293 0.884) 6.651 4.521 ( -15.271 3.214 -0.514) 15.614 4.713 ( 3.350 -2.451 0.995) 4.269 4.886 ( -3.395 2.576 -2.685) 5.037 5.146 ( 8.457 -2.934 -1.520) 9.080 5.358 ( -0.611 1.527 -2.676) 3.141 5.795 ( 2.564 -1.380 -1.890) 3.471 5.938 ( -0.633 1.570 -3.422) 3.818 6.076 ( 4.031 0.756 -2.840) 4.989 6.127 ( 1.541 1.581 -3.164) 3.858 6.163 ( 3.354 4.216 -5.374) 7.610 6.283 ( 2.919 1.556 -0.166) 3.312 6.425 ( 1.337 -3.483 -2.858) 4.700 6.564 ( 2.844 -0.392 -4.227) 5.109 6.679 ( 5.447 -0.586 3.800) 6.668 6.874 ( 2.385 0.932 2.807) 3.800 6.971 ( 1.245 5.454 1.014) 5.685 7.087 ( 1.399 5.375 -0.493) 5.575 7.679 ( -0.798 -2.439 3.577) 4.402 7.773 ( -4.585 -1.786 1.229) 5.071 7.848 ( -4.924 -2.598 0.801) 5.625 8.033 ( -3.923 -1.279 4.841) 6.361 8.102 ( -7.129 -5.566 0.412) 9.054 8.169 ( -8.352 -4.019 2.333) 9.558 8.377 ( 0.735 -0.565 2.216) 2.402 8.558 ( -5.178 2.565 1.244) 5.911 8.758 ( 11.944 -1.850 1.521) 12.182 8.988 ( 0.493 2.944 0.184) 2.991 9.218 ( -0.407 -0.803 -2.673) 2.821 9.305 ( -2.885 1.487 -2.545) 4.125 ======================= Grid point 212 (61/75) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 8.489 -0.000 -0.244) 8.492 1.909 ( 9.587 -0.000 -0.607) 9.606 2.157 ( -3.871 0.000 -2.523) 4.621 2.345 ( 4.003 -0.000 2.643) 4.797 2.475 ( -7.687 0.000 -2.927) 8.225 2.599 ( -2.109 0.000 0.166) 2.116 2.651 ( -1.383 0.000 2.536) 2.889 2.833 ( 0.942 0.000 5.493) 5.573 3.035 ( -5.412 0.000 7.329) 9.111 3.229 ( 4.351 -0.000 5.198) 6.778 3.402 ( 4.243 -0.000 -4.812) 6.416 3.691 ( 5.062 -0.000 1.944) 5.423 4.090 ( -2.230 0.000 2.254) 3.171 4.523 ( -14.763 0.000 -2.149) 14.919 4.721 ( 0.308 0.000 2.127) 2.149 4.845 ( -2.347 -0.000 -5.462) 5.945 5.093 ( 6.664 -0.000 -3.103) 7.351 5.314 ( -1.176 -0.000 -4.782) 4.925 5.760 ( 2.826 -0.000 -2.659) 3.880 5.884 ( 0.069 -0.000 -5.460) 5.461 5.999 ( 3.831 -0.000 -6.823) 7.824 6.087 ( 4.364 -0.000 -3.879) 5.838 6.126 ( 3.485 -0.000 -7.412) 8.191 6.246 ( 1.391 -0.000 -1.401) 1.975 6.417 ( 2.647 -0.000 1.221) 2.915 6.502 ( 1.950 -0.000 -3.453) 3.966 6.731 ( 4.153 -0.000 4.038) 5.792 6.926 ( 4.464 -0.000 2.505) 5.119 7.037 ( 1.083 -0.000 1.678) 1.997 7.108 ( 2.132 -0.000 -1.104) 2.401 7.720 ( -2.306 0.000 3.575) 4.254 7.749 ( -4.509 0.000 0.255) 4.516 7.882 ( -6.590 0.000 4.139) 7.782 8.080 ( -5.131 0.000 5.282) 7.364 8.085 ( -3.405 0.000 2.186) 4.046 8.191 ( -10.152 0.000 4.434) 11.078 8.402 ( 0.041 0.000 1.630) 1.631 8.597 ( -3.912 0.000 1.717) 4.272 8.779 ( 12.104 -0.000 3.501) 12.600 9.005 ( 1.493 -0.000 -0.535) 1.586 9.166 ( -0.856 -0.000 -4.270) 4.355 9.276 ( -2.378 0.000 -2.973) 3.807 ======================= Grid point 219 (62/75) ======================= q-point: ( 0.56 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.139 -0.139 -4.550) 4.554 2.046 ( 2.280 2.280 0.030) 3.225 2.196 ( -0.577 -0.577 0.077) 0.820 2.256 ( 1.635 1.635 2.908) 3.715 2.476 ( 0.101 0.101 0.587) 0.604 2.509 ( -1.937 -1.937 2.879) 3.974 2.655 ( -1.104 -1.104 -3.155) 3.520 2.723 ( -0.183 -0.183 3.734) 3.743 2.978 ( -3.303 -3.303 0.494) 4.697 3.133 ( -0.490 -0.490 8.881) 8.908 3.523 ( 3.743 3.743 -6.959) 8.744 3.679 ( 4.122 4.122 4.135) 7.147 4.254 ( -6.207 -6.207 0.015) 8.778 4.274 ( -5.822 -5.822 1.104) 8.307 4.799 ( 1.034 1.034 -0.826) 1.680 4.802 ( -0.414 -0.414 -1.519) 1.628 5.269 ( 1.395 1.395 -3.752) 4.239 5.303 ( 0.572 0.572 -1.235) 1.477 5.835 ( 0.747 0.747 -4.175) 4.307 5.910 ( -0.248 -0.248 -0.575) 0.673 6.104 ( 2.846 2.846 -1.674) 4.359 6.119 ( 2.844 2.844 -1.812) 4.412 6.163 ( 3.433 3.433 -6.962) 8.487 6.283 ( 3.221 3.221 1.319) 4.742 6.470 ( -1.280 -1.280 -6.403) 6.654 6.570 ( 0.028 0.028 -1.223) 1.224 6.782 ( 2.775 2.775 0.237) 3.931 6.835 ( 3.907 3.907 3.252) 6.412 7.002 ( 4.266 4.266 0.748) 6.079 7.002 ( 4.266 4.266 0.748) 6.079 7.706 ( -1.698 -1.698 2.731) 3.636 7.740 ( -3.676 -3.676 2.973) 5.989 7.840 ( -4.572 -4.572 -2.403) 6.898 7.994 ( -3.176 -3.176 6.810) 8.158 8.104 ( -9.162 -9.162 0.994) 12.996 8.131 ( -8.350 -8.350 2.470) 12.064 8.435 ( 0.450 0.450 0.640) 0.903 8.461 ( 1.571 1.571 2.603) 3.423 8.901 ( 3.194 3.194 0.127) 4.519 8.928 ( 3.521 3.521 1.751) 5.278 9.240 ( -0.601 -0.601 -3.176) 3.288 9.253 ( -0.760 -0.760 -2.085) 2.346 ======================= Grid point 221 (63/75) ======================= q-point: (-0.33 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 2.093 -0.999 -6.237) 6.654 2.005 ( 1.550 -1.746 -6.830) 7.218 2.167 ( 2.791 -4.198 1.299) 5.206 2.309 ( -7.974 2.962 0.850) 8.548 2.457 ( 4.522 -1.387 -1.701) 5.027 2.566 ( -1.519 1.835 3.022) 3.848 2.631 ( -1.427 -0.577 2.157) 2.650 2.827 ( 0.989 2.375 8.543) 8.922 2.987 ( -4.304 -3.092 8.031) 9.622 3.243 ( -0.345 0.200 6.570) 6.582 3.464 ( 5.364 2.232 -7.977) 9.869 3.762 ( 5.774 2.148 1.633) 6.373 4.118 ( -0.845 -8.358 1.960) 8.627 4.297 ( -15.397 1.103 -0.617) 15.448 4.741 ( -0.103 -1.420 -2.810) 3.150 4.813 ( -0.071 1.553 -1.831) 2.402 5.187 ( 4.099 -2.189 -5.034) 6.851 5.277 ( -3.133 0.764 -5.199) 6.118 5.792 ( 2.300 0.568 -3.315) 4.075 5.872 ( -1.094 0.066 -4.363) 4.498 6.046 ( 1.707 -0.637 -7.213) 7.440 6.107 ( 1.292 1.021 -3.334) 3.719 6.174 ( 6.094 4.472 -3.236) 8.222 6.265 ( 0.390 -0.590 -4.329) 4.386 6.444 ( 2.955 1.075 2.990) 4.339 6.537 ( 2.056 0.563 -4.427) 4.914 6.806 ( 7.261 0.212 2.153) 7.576 6.965 ( 2.460 7.190 2.576) 8.024 7.029 ( 6.788 1.755 0.546) 7.032 7.109 ( 2.363 6.088 -0.167) 6.533 7.686 ( -5.781 -4.979 1.512) 7.778 7.738 ( -2.183 -4.331 1.775) 5.164 7.800 ( -5.143 0.608 2.871) 5.921 8.014 ( -8.707 -6.451 3.704) 11.452 8.042 ( -8.370 -3.531 4.977) 10.358 8.098 ( -6.456 -4.571 6.222) 10.064 8.435 ( 2.728 -0.658 0.707) 2.894 8.545 ( -0.240 3.231 2.622) 4.168 8.923 ( 7.727 0.074 2.300) 8.063 9.007 ( 1.688 2.974 0.935) 3.545 9.168 ( 0.316 -1.631 -4.172) 4.491 9.227 ( -3.103 1.374 -2.734) 4.357 ======================= Grid point 222 (64/75) ======================= q-point: (-0.22 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.531 -0.000 -8.660) 8.676 1.846 ( -3.852 -0.000 -12.703) 13.274 2.155 ( -1.093 0.000 1.128) 1.571 2.326 ( -3.109 0.000 -1.095) 3.296 2.451 ( 4.088 -0.000 2.739) 4.921 2.612 ( 0.577 0.000 2.764) 2.824 2.676 ( -2.833 0.000 3.401) 4.426 2.962 ( 4.873 0.000 7.780) 9.180 3.113 ( -2.865 0.000 12.217) 12.548 3.283 ( -0.310 -0.000 -2.200) 2.222 3.370 ( 2.820 -0.000 -6.718) 7.286 3.782 ( 6.057 -0.000 -0.507) 6.079 4.096 ( -3.172 0.000 2.335) 3.939 4.279 ( -14.927 0.000 -2.176) 15.085 4.703 ( -1.935 0.000 -0.827) 2.105 4.805 ( 2.198 -0.000 -0.619) 2.283 5.100 ( 2.684 -0.000 -5.115) 5.776 5.199 ( -4.001 -0.000 -6.392) 7.541 5.754 ( 2.589 -0.000 -3.326) 4.215 5.811 ( -0.527 -0.000 -4.275) 4.307 5.950 ( 1.466 -0.000 -6.167) 6.339 6.035 ( -0.519 -0.000 -6.634) 6.655 6.163 ( 8.463 -0.000 -1.175) 8.544 6.250 ( 0.212 0.000 0.583) 0.620 6.459 ( 3.400 -0.000 -5.873) 6.786 6.513 ( 3.285 -0.000 3.789) 5.015 6.841 ( 6.906 -0.000 1.991) 7.187 7.010 ( 6.168 -0.000 -2.435) 6.631 7.079 ( 2.620 -0.000 2.038) 3.320 7.154 ( 4.194 -0.000 1.143) 4.347 7.670 ( -6.478 0.000 -2.317) 6.880 7.697 ( -6.382 0.000 4.769) 7.967 7.885 ( -2.888 0.000 5.324) 6.057 8.008 ( -9.168 0.000 2.155) 9.418 8.079 ( -8.919 0.000 5.053) 10.251 8.157 ( -5.019 0.000 6.446) 8.169 8.430 ( 2.103 -0.000 -0.869) 2.275 8.598 ( 0.711 0.000 1.646) 1.793 8.964 ( 7.353 -0.000 2.620) 7.806 9.030 ( 3.862 -0.000 0.181) 3.866 9.096 ( -0.448 -0.000 -4.146) 4.170 9.219 ( -3.007 0.000 -0.028) 3.007 ======================= Grid point 230 (65/75) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.092 -0.092 -12.028) 12.028 1.833 ( -3.644 -3.644 -13.478) 14.430 2.129 ( -5.689 -5.689 -3.455) 8.755 2.318 ( 2.532 2.532 4.863) 6.039 2.486 ( 1.876 1.876 0.730) 2.751 2.613 ( 0.407 0.407 3.631) 3.676 2.650 ( -1.712 -1.712 3.185) 4.001 3.001 ( 3.775 3.775 10.386) 11.677 3.093 ( -1.645 -1.645 12.784) 12.994 3.267 ( -1.502 -1.502 -1.333) 2.507 3.402 ( 2.759 2.759 -10.661) 11.353 3.835 ( 4.063 4.063 -1.072) 5.845 4.099 ( -5.631 -5.631 0.708) 7.995 4.135 ( -5.754 -5.754 0.032) 8.138 4.689 ( -0.636 -0.636 -0.213) 0.924 4.823 ( 1.444 1.444 -0.411) 2.083 5.132 ( -0.258 -0.258 -6.445) 6.456 5.157 ( -1.842 -1.842 -6.609) 7.104 5.772 ( 1.611 1.611 -3.380) 4.076 5.805 ( -0.447 -0.447 -3.674) 3.728 5.961 ( 0.070 0.070 -6.691) 6.692 6.031 ( -0.576 -0.576 -6.831) 6.879 6.221 ( 2.991 2.991 -0.130) 4.232 6.246 ( 0.466 0.466 0.480) 0.815 6.484 ( 1.170 1.170 -7.673) 7.850 6.544 ( 2.218 2.218 5.113) 5.999 6.929 ( 7.135 7.135 0.635) 10.110 7.020 ( 3.526 3.526 1.200) 5.129 7.129 ( 5.077 5.077 -1.008) 7.251 7.147 ( 4.724 4.724 1.049) 6.762 7.635 ( -8.104 -8.104 0.325) 11.466 7.660 ( -4.860 -4.860 2.768) 7.410 7.841 ( 0.004 0.004 5.068) 5.068 7.949 ( -5.449 -5.449 1.649) 7.880 8.008 ( -7.088 -7.088 6.318) 11.849 8.128 ( -3.342 -3.342 6.405) 7.960 8.448 ( 0.218 0.218 -1.208) 1.247 8.604 ( 2.886 2.886 2.064) 4.573 9.011 ( 2.883 2.883 0.952) 4.187 9.050 ( 2.505 2.505 -1.111) 3.713 9.140 ( -0.123 -0.123 -0.194) 0.261 9.159 ( -1.768 -1.768 -0.421) 2.535 ======================= Grid point 231 (66/75) ======================= q-point: (-0.22 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -3.308 -0.000 -16.525) 16.853 1.584 ( -4.011 -0.000 -16.912) 17.381 2.044 ( -6.651 0.000 -3.448) 7.492 2.381 ( 2.564 -0.000 2.750) 3.760 2.563 ( 3.061 0.000 7.496) 8.097 2.658 ( 0.058 0.000 2.966) 2.966 2.674 ( -2.048 0.000 2.068) 2.911 3.084 ( 2.654 -0.000 -9.485) 9.849 3.163 ( 4.092 -0.000 -12.742) 13.383 3.254 ( -0.805 0.000 11.342) 11.371 3.309 ( -4.148 0.000 2.772) 4.989 3.825 ( 4.420 -0.000 -4.676) 6.435 4.074 ( -2.771 0.000 2.735) 3.893 4.113 ( -8.011 0.000 1.760) 8.202 4.740 ( 0.569 0.000 7.507) 7.528 4.821 ( 1.308 -0.000 -1.431) 1.938 5.041 ( -0.449 -0.000 -5.111) 5.131 5.061 ( -3.323 -0.000 -5.784) 6.671 5.751 ( 1.962 -0.000 -1.404) 2.413 5.766 ( -0.186 -0.000 -1.399) 1.411 5.877 ( -0.187 -0.000 -5.572) 5.576 5.952 ( -0.882 -0.000 -3.658) 3.763 6.242 ( 3.896 -0.000 -0.233) 3.903 6.265 ( 0.502 0.000 0.983) 1.104 6.362 ( -1.346 -0.000 -9.586) 9.680 6.629 ( 2.744 0.000 5.530) 6.173 6.989 ( 11.217 -0.000 0.666) 11.237 7.049 ( 4.479 -0.000 -1.434) 4.703 7.162 ( 6.457 -0.000 1.246) 6.576 7.223 ( 3.178 -0.000 1.149) 3.380 7.513 ( -8.707 0.000 -4.994) 10.037 7.736 ( -2.523 0.000 10.458) 10.758 7.876 ( -6.720 0.000 1.491) 6.883 7.946 ( -1.664 0.000 0.540) 1.750 8.010 ( -9.801 0.000 3.219) 10.316 8.181 ( -2.963 0.000 5.112) 5.908 8.419 ( 0.457 -0.000 -3.248) 3.280 8.650 ( 3.127 -0.000 1.384) 3.420 9.019 ( 2.756 -0.000 -1.731) 3.255 9.040 ( 0.322 -0.000 -2.885) 2.903 9.142 ( 4.176 -0.000 4.100) 5.852 9.199 ( -3.179 0.000 3.418) 4.668 ======================= Grid point 240 (67/75) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -0.000 -0.000 -20.555) 20.555 1.298 ( -0.000 -0.000 -20.555) 20.555 1.925 ( -0.000 -0.000 -8.296) 8.296 2.442 ( 0.000 0.000 4.511) 4.511 2.684 ( 0.000 0.000 1.434) 1.434 2.684 ( 0.000 0.000 1.434) 1.434 2.710 ( 0.000 0.000 9.353) 9.353 2.761 ( -0.000 -0.000 -28.548) 28.548 3.068 ( -0.000 -0.000 -10.202) 10.202 3.374 ( 0.000 0.000 6.856) 6.856 3.374 ( 0.000 0.000 6.856) 6.856 3.763 ( -0.000 -0.000 -7.352) 7.352 4.115 ( 0.000 0.000 4.962) 4.962 4.115 ( 0.000 0.000 4.962) 4.962 4.791 ( -0.000 -0.000 -4.288) 4.288 4.883 ( 0.000 0.000 11.430) 11.430 4.976 ( -0.000 -0.000 -2.980) 2.980 4.976 ( -0.000 -0.000 -2.980) 2.980 5.771 ( 0.000 0.000 2.227) 2.227 5.771 ( 0.000 0.000 2.227) 2.227 5.804 ( -0.000 -0.000 -4.588) 4.588 5.920 ( -0.000 -0.000 -0.172) 0.172 6.173 ( -0.000 -0.000 -13.044) 13.044 6.289 ( 0.000 0.000 1.328) 1.328 6.289 ( 0.000 0.000 1.328) 1.328 6.725 ( 0.000 0.000 6.211) 6.211 7.080 ( 0.000 0.000 0.037) 0.037 7.080 ( 0.000 0.000 0.037) 0.037 7.267 ( 0.000 0.000 1.543) 1.543 7.267 ( 0.000 0.000 1.543) 1.543 7.342 ( -0.000 -0.000 -6.176) 6.176 7.826 ( -0.000 -0.000 -0.444) 0.444 7.906 ( -0.000 -0.000 -4.847) 4.847 7.906 ( -0.000 -0.000 -4.847) 4.847 7.922 ( 0.000 0.000 16.312) 16.312 8.223 ( 0.000 0.000 4.164) 4.164 8.364 ( -0.000 -0.000 -5.060) 5.060 8.694 ( 0.000 0.000 1.526) 1.526 9.018 ( -0.000 -0.000 -0.781) 0.781 9.018 ( -0.000 -0.000 -0.781) 0.781 9.218 ( 0.000 0.000 3.199) 3.199 9.233 ( 0.000 0.000 3.929) 3.929 ======================= Grid point 286 (68/75) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 14.681 -0.000 -0.000) 14.681 1.946 ( 16.941 -0.000 -0.000) 16.941 2.116 ( -1.195 0.000 0.000) 1.195 2.394 ( -5.216 0.000 0.000) 5.216 2.417 ( -1.871 0.000 0.000) 1.871 2.595 ( -5.589 0.000 0.000) 5.589 2.709 ( -2.560 0.000 0.000) 2.560 2.737 ( -3.011 0.000 0.000) 3.011 2.991 ( -1.742 0.000 0.000) 1.742 3.043 ( -1.903 0.000 0.000) 1.903 3.524 ( 14.036 -0.000 -0.000) 14.036 3.629 ( 1.289 -0.000 -0.000) 1.289 4.062 ( -4.233 0.000 0.000) 4.233 4.557 ( -17.304 0.000 0.000) 17.304 4.679 ( 6.106 -0.000 -0.000) 6.106 4.928 ( -4.130 0.000 0.000) 4.130 5.131 ( 9.711 -0.000 -0.000) 9.711 5.389 ( -0.127 0.000 0.000) 0.127 5.789 ( 2.331 -0.000 -0.000) 2.331 5.975 ( -2.504 0.000 0.000) 2.504 6.111 ( 4.573 -0.000 -0.000) 4.573 6.166 ( 2.346 -0.000 -0.000) 2.346 6.225 ( 0.898 -0.000 -0.000) 0.898 6.316 ( 7.273 -0.000 -0.000) 7.273 6.395 ( 0.249 -0.000 -0.000) 0.249 6.613 ( -0.234 0.000 0.000) 0.234 6.630 ( 8.962 -0.000 -0.000) 8.962 6.854 ( 2.728 -0.000 -0.000) 2.728 7.008 ( 1.497 -0.000 -0.000) 1.497 7.130 ( 1.566 -0.000 -0.000) 1.566 7.636 ( 0.107 -0.000 -0.000) 0.107 7.771 ( -8.283 0.000 0.000) 8.283 7.800 ( -1.125 0.000 0.000) 1.125 7.983 ( -5.744 0.000 0.000) 5.744 8.086 ( -8.382 0.000 0.000) 8.382 8.109 ( -8.823 0.000 0.000) 8.823 8.358 ( 1.328 -0.000 -0.000) 1.328 8.567 ( -4.997 0.000 0.000) 4.997 8.733 ( 12.713 -0.000 -0.000) 12.713 9.007 ( 0.518 -0.000 -0.000) 0.518 9.231 ( -0.854 0.000 0.000) 0.854 9.333 ( -3.356 0.000 0.000) 3.356 ======================= Grid point 295 (69/75) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 9.861 -2.876 -0.000) 10.272 2.087 ( -0.884 3.204 0.000) 3.324 2.155 ( 10.111 -3.165 -0.000) 10.595 2.301 ( -5.088 3.602 0.000) 6.234 2.421 ( -0.436 -3.329 -0.000) 3.358 2.500 ( -6.413 1.460 0.000) 6.577 2.678 ( -1.376 -0.855 0.000) 1.620 2.699 ( -1.054 1.827 0.000) 2.109 2.977 ( -2.777 -3.572 -0.000) 4.525 3.008 ( -3.676 -0.619 0.000) 3.727 3.651 ( 7.228 3.024 -0.000) 7.835 3.673 ( 6.068 3.481 -0.000) 6.995 4.089 ( 0.168 -9.987 -0.000) 9.989 4.303 ( -16.227 2.832 0.000) 16.472 4.769 ( 4.363 -2.410 -0.000) 4.984 4.857 ( -3.336 2.789 0.000) 4.348 5.262 ( 6.215 -2.652 -0.000) 6.757 5.355 ( -2.440 2.349 0.000) 3.387 5.842 ( 2.384 -2.897 -0.000) 3.752 5.918 ( -3.874 1.608 0.000) 4.194 6.155 ( 4.101 1.886 -0.000) 4.514 6.178 ( 2.360 3.376 0.000) 4.119 6.252 ( 3.304 -0.592 -0.000) 3.356 6.310 ( 1.524 5.686 0.000) 5.887 6.482 ( 2.508 -5.735 -0.000) 6.259 6.574 ( -3.741 1.545 0.000) 4.048 6.777 ( 10.983 -1.035 -0.000) 11.032 6.904 ( 4.071 6.882 0.000) 7.996 7.007 ( 6.179 1.612 -0.000) 6.386 7.109 ( 1.510 7.328 0.000) 7.482 7.650 ( -0.257 -3.085 -0.000) 3.096 7.694 ( -2.850 -0.183 0.000) 2.856 7.821 ( -3.414 -5.887 -0.000) 6.805 7.891 ( -8.702 -0.316 0.000) 8.708 7.976 ( -9.465 -7.249 0.000) 11.922 8.015 ( -11.702 -5.847 0.000) 13.081 8.415 ( 5.281 -0.558 -0.000) 5.311 8.496 ( -2.446 3.308 0.000) 4.114 8.893 ( 9.083 -0.878 -0.000) 9.125 8.987 ( -0.099 3.802 0.000) 3.803 9.234 ( 0.006 -1.800 -0.000) 1.800 9.278 ( -3.384 0.915 0.000) 3.506 ======================= Grid point 296 (70/75) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 8.578 -0.000 -2.761) 9.012 2.059 ( 7.317 -0.000 -3.593) 8.152 2.156 ( 0.153 -0.000 -1.287) 1.296 2.306 ( -3.885 0.000 0.961) 4.003 2.443 ( -0.280 0.000 2.710) 2.725 2.520 ( -4.175 0.000 3.031) 5.159 2.651 ( -1.005 -0.000 -3.157) 3.313 2.757 ( -0.513 0.000 5.494) 5.518 2.897 ( -6.042 0.000 -0.452) 6.059 3.121 ( -1.834 0.000 10.576) 10.733 3.594 ( 7.569 -0.000 -7.753) 10.836 3.749 ( 8.354 -0.000 3.090) 8.907 4.028 ( -2.478 0.000 1.792) 3.058 4.319 ( -16.573 0.000 -0.712) 16.588 4.748 ( 3.581 -0.000 -0.555) 3.624 4.860 ( -2.991 0.000 -2.339) 3.797 5.223 ( 5.936 -0.000 -2.807) 6.566 5.346 ( -2.449 0.000 -3.527) 4.294 5.817 ( 2.338 -0.000 -0.760) 2.458 5.916 ( -3.233 0.000 -2.032) 3.819 6.140 ( 1.174 -0.000 -6.550) 6.654 6.154 ( 4.639 -0.000 -2.610) 5.323 6.251 ( 2.743 -0.000 -0.817) 2.862 6.337 ( 0.569 -0.000 -6.810) 6.833 6.408 ( 2.895 -0.000 1.658) 3.336 6.583 ( -0.237 -0.000 -1.343) 1.364 6.777 ( 10.467 -0.000 1.430) 10.564 6.978 ( 10.047 -0.000 3.120) 10.520 7.034 ( 1.122 -0.000 1.141) 1.600 7.157 ( 3.051 -0.000 -0.579) 3.105 7.654 ( -1.206 0.000 2.636) 2.899 7.700 ( -6.060 0.000 -3.672) 7.086 7.744 ( -3.357 0.000 3.884) 5.133 7.924 ( -9.534 0.000 1.145) 9.602 7.965 ( -10.205 0.000 6.269) 11.977 7.988 ( -9.427 0.000 2.693) 9.804 8.420 ( 4.391 -0.000 0.918) 4.486 8.534 ( -1.422 0.000 2.111) 2.545 8.895 ( 9.356 -0.000 1.282) 9.444 9.017 ( 0.760 -0.000 0.680) 1.020 9.203 ( -0.510 -0.000 -2.578) 2.628 9.270 ( -3.589 0.000 -2.053) 4.134 ======================= Grid point 304 (71/75) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 2.814 2.814 -6.278) 7.433 2.119 ( 2.193 2.193 -4.454) 5.428 2.176 ( -0.054 -0.054 0.646) 0.651 2.237 ( -3.234 -3.234 -3.683) 5.873 2.468 ( -0.763 -0.763 6.650) 6.737 2.478 ( -0.527 -0.527 5.390) 5.441 2.651 ( 1.358 1.358 -4.369) 4.772 2.733 ( 0.895 0.895 5.774) 5.911 2.863 ( -4.876 -4.876 -0.304) 6.903 3.103 ( -1.426 -1.426 11.484) 11.659 3.652 ( 5.369 5.369 -7.922) 10.973 3.805 ( 5.199 5.199 3.263) 8.044 4.092 ( -5.781 -5.781 -0.505) 8.192 4.120 ( -5.711 -5.711 1.185) 8.164 4.787 ( -0.531 -0.531 -3.465) 3.545 4.825 ( 0.769 0.769 0.163) 1.100 5.291 ( 0.496 0.496 -4.031) 4.091 5.303 ( -0.269 -0.269 -3.203) 3.226 5.850 ( 0.321 0.321 -1.731) 1.790 5.876 ( -1.479 -1.479 -0.214) 2.102 6.144 ( 0.479 0.479 -5.967) 6.005 6.193 ( 3.029 3.029 -3.395) 5.466 6.268 ( 2.401 2.401 -3.104) 4.601 6.318 ( -0.722 -0.722 -1.812) 2.080 6.453 ( 0.198 0.198 -1.887) 1.907 6.572 ( 0.210 0.210 1.956) 1.978 6.912 ( 6.778 6.778 -0.744) 9.615 6.966 ( 5.109 5.109 2.567) 7.667 7.128 ( 4.826 4.826 0.481) 6.843 7.132 ( 4.787 4.787 0.857) 6.824 7.621 ( -5.672 -5.672 -4.236) 9.071 7.690 ( 0.383 0.383 4.192) 4.226 7.728 ( -3.191 -3.191 -0.705) 4.568 7.854 ( -8.006 -8.006 1.513) 11.422 7.856 ( -7.454 -7.454 5.440) 11.862 7.935 ( -4.612 -4.612 6.529) 9.229 8.460 ( 1.040 1.040 -0.616) 1.595 8.518 ( 2.060 2.060 3.605) 4.635 8.976 ( 2.280 2.280 0.068) 3.226 9.010 ( 2.482 2.482 2.133) 4.108 9.217 ( -0.995 -0.995 -2.578) 2.937 9.223 ( -1.331 -1.331 -2.101) 2.821 ======================= Grid point 305 (72/75) ======================= q-point: (-0.33 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 3.962 -0.000 -9.400) 10.201 1.981 ( -1.434 -0.000 -12.422) 12.505 2.131 ( -5.404 0.000 -3.617) 6.503 2.264 ( 0.461 0.000 5.552) 5.571 2.517 ( 4.395 -0.000 0.007) 4.395 2.563 ( -1.121 0.000 5.128) 5.249 2.598 ( -2.104 0.000 -0.834) 2.263 2.871 ( 1.497 0.000 11.051) 11.152 2.904 ( -3.120 0.000 11.478) 11.894 3.224 ( -1.470 0.000 6.591) 6.753 3.572 ( 6.120 -0.000 -9.862) 11.607 3.873 ( 7.138 -0.000 0.433) 7.151 4.022 ( -3.077 0.000 1.766) 3.548 4.112 ( -12.186 0.000 -0.479) 12.195 4.721 ( -0.973 -0.000 -4.561) 4.664 4.835 ( 1.146 -0.000 0.030) 1.146 5.212 ( 1.891 -0.000 -6.175) 6.458 5.242 ( -2.436 -0.000 -6.394) 6.842 5.824 ( 1.705 -0.000 -2.423) 2.962 5.849 ( -1.628 -0.000 -2.920) 3.343 6.054 ( 0.257 -0.000 -7.165) 7.170 6.132 ( 0.929 -0.000 -7.780) 7.835 6.252 ( 1.381 -0.000 -2.584) 2.930 6.258 ( 0.123 -0.000 -2.070) 2.074 6.489 ( 2.014 0.000 4.620) 5.039 6.575 ( 2.051 -0.000 -3.163) 3.770 6.950 ( 12.032 -0.000 1.415) 12.114 7.055 ( 0.328 0.000 0.943) 0.999 7.149 ( 9.012 -0.000 0.952) 9.062 7.198 ( 3.281 -0.000 0.253) 3.290 7.528 ( -10.201 0.000 -0.202) 10.203 7.655 ( -3.118 0.000 -3.088) 4.388 7.782 ( -2.205 0.000 4.952) 5.421 7.846 ( -5.355 0.000 6.022) 8.059 7.880 ( -8.457 0.000 5.473) 10.074 8.007 ( -3.759 0.000 7.666) 8.538 8.459 ( 1.107 -0.000 -0.370) 1.167 8.587 ( 2.179 0.000 3.613) 4.219 9.006 ( 3.800 -0.000 2.277) 4.430 9.061 ( 2.921 -0.000 2.188) 3.650 9.152 ( -0.020 -0.000 -4.254) 4.254 9.186 ( -3.885 0.000 -2.812) 4.796 ======================= Grid point 314 (73/75) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.000 -0.000 -15.362) 15.362 1.780 ( -0.000 -0.000 -15.362) 15.362 2.034 ( -0.000 -0.000 -2.392) 2.392 2.362 ( 0.000 0.000 4.637) 4.637 2.516 ( 0.000 0.000 0.206) 0.206 2.616 ( 0.000 0.000 3.763) 3.763 2.616 ( 0.000 0.000 3.763) 3.763 3.069 ( 0.000 0.000 14.390) 14.390 3.069 ( 0.000 0.000 14.390) 14.390 3.230 ( -0.000 -0.000 -3.987) 3.987 3.454 ( -0.000 -0.000 -14.838) 14.838 3.932 ( -0.000 -0.000 -3.685) 3.685 4.014 ( 0.000 0.000 2.126) 2.126 4.014 ( 0.000 0.000 2.126) 2.126 4.680 ( 0.000 0.000 0.815) 0.815 4.845 ( -0.000 -0.000 -0.317) 0.317 5.129 ( -0.000 -0.000 -7.306) 7.306 5.129 ( -0.000 -0.000 -7.306) 7.306 5.797 ( -0.000 -0.000 -3.157) 3.157 5.797 ( -0.000 -0.000 -3.157) 3.157 5.961 ( -0.000 -0.000 -6.750) 6.750 6.022 ( -0.000 -0.000 -7.516) 7.516 6.253 ( 0.000 0.000 0.625) 0.625 6.253 ( 0.000 0.000 0.625) 0.625 6.506 ( -0.000 -0.000 -9.643) 9.643 6.572 ( 0.000 0.000 5.423) 5.423 7.068 ( 0.000 0.000 0.738) 0.738 7.068 ( 0.000 0.000 0.738) 0.738 7.233 ( 0.000 0.000 0.923) 0.923 7.233 ( 0.000 0.000 0.923) 0.923 7.465 ( 0.000 0.000 1.421) 1.421 7.586 ( 0.000 0.000 2.122) 2.122 7.799 ( 0.000 0.000 2.556) 2.556 7.904 ( 0.000 0.000 4.724) 4.724 7.904 ( 0.000 0.000 4.724) 4.724 8.078 ( 0.000 0.000 6.762) 6.762 8.453 ( -0.000 -0.000 -1.523) 1.523 8.648 ( 0.000 0.000 2.508) 2.508 9.089 ( 0.000 0.000 5.121) 5.121 9.093 ( -0.000 -0.000 -4.365) 4.365 9.093 ( -0.000 -0.000 -4.365) 4.365 9.130 ( 0.000 0.000 3.536) 3.536 ======================= Grid point 380 (74/75) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 7.588 -0.000 -0.000) 7.588 2.126 ( 1.722 -0.000 -0.000) 1.722 2.219 ( 2.835 -0.000 -0.000) 2.835 2.265 ( -3.827 0.000 0.000) 3.827 2.381 ( -0.702 0.000 0.000) 0.702 2.420 ( -5.810 0.000 0.000) 5.810 2.680 ( 2.579 -0.000 -0.000) 2.579 2.711 ( -0.351 0.000 0.000) 0.351 2.909 ( -2.028 0.000 0.000) 2.028 2.938 ( -5.093 0.000 0.000) 5.093 3.767 ( 8.460 -0.000 -0.000) 8.460 3.821 ( 6.020 -0.000 -0.000) 6.020 3.991 ( -1.038 0.000 0.000) 1.038 4.115 ( -13.943 0.000 0.000) 13.943 4.801 ( 2.698 -0.000 -0.000) 2.698 4.836 ( -2.280 0.000 0.000) 2.280 5.307 ( 3.007 -0.000 -0.000) 3.007 5.340 ( -1.926 0.000 0.000) 1.926 5.846 ( 1.318 -0.000 -0.000) 1.318 5.877 ( -3.155 0.000 0.000) 3.155 6.209 ( 2.687 -0.000 -0.000) 2.687 6.235 ( -0.366 0.000 0.000) 0.366 6.281 ( 4.828 -0.000 -0.000) 4.828 6.342 ( -2.694 0.000 0.000) 2.694 6.481 ( 3.350 -0.000 -0.000) 3.350 6.534 ( -3.705 0.000 0.000) 3.705 6.938 ( 12.091 -0.000 -0.000) 12.091 7.035 ( 0.355 -0.000 -0.000) 0.355 7.118 ( 12.044 -0.000 -0.000) 12.044 7.200 ( 2.557 -0.000 -0.000) 2.557 7.627 ( -0.742 0.000 0.000) 0.742 7.668 ( -7.810 0.000 0.000) 7.810 7.694 ( 0.404 -0.000 -0.000) 0.404 7.746 ( -9.644 0.000 0.000) 9.644 7.821 ( -6.395 0.000 0.000) 6.395 7.824 ( -8.360 0.000 0.000) 8.360 8.476 ( 3.649 -0.000 -0.000) 3.649 8.503 ( -0.415 0.000 0.000) 0.415 8.987 ( 5.006 -0.000 -0.000) 5.006 9.017 ( 0.416 -0.000 -0.000) 0.416 9.217 ( -0.086 0.000 0.000) 0.086 9.239 ( -2.938 0.000 0.000) 2.938 ======================= Grid point 389 (75/75) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -0.000 -0.000 -2.780) 2.780 2.132 ( -0.000 -0.000 -10.902) 10.902 2.132 ( -0.000 -0.000 -10.902) 10.902 2.201 ( 0.000 0.000 5.180) 5.180 2.460 ( 0.000 0.000 8.176) 8.176 2.460 ( 0.000 0.000 8.176) 8.176 2.716 ( -0.000 -0.000 -12.258) 12.258 2.751 ( 0.000 0.000 6.483) 6.483 2.751 ( 0.000 0.000 6.483) 6.483 3.079 ( 0.000 0.000 12.701) 12.701 3.754 ( -0.000 -0.000 -9.091) 9.091 3.932 ( 0.000 0.000 3.629) 3.629 3.987 ( 0.000 0.000 0.293) 0.293 3.987 ( 0.000 0.000 0.293) 0.293 4.779 ( -0.000 -0.000 -4.256) 4.256 4.836 ( 0.000 0.000 0.745) 0.745 5.298 ( -0.000 -0.000 -4.046) 4.046 5.298 ( -0.000 -0.000 -4.046) 4.046 5.854 ( -0.000 -0.000 -0.374) 0.374 5.854 ( -0.000 -0.000 -0.374) 0.374 6.150 ( -0.000 -0.000 -6.898) 6.898 6.240 ( -0.000 -0.000 -4.427) 4.427 6.296 ( -0.000 -0.000 -2.948) 2.948 6.296 ( -0.000 -0.000 -2.948) 2.948 6.458 ( 0.000 0.000 0.482) 0.482 6.576 ( 0.000 0.000 3.983) 3.983 7.043 ( 0.000 0.000 0.882) 0.882 7.043 ( 0.000 0.000 0.882) 0.882 7.220 ( 0.000 0.000 0.120) 0.120 7.220 ( 0.000 0.000 0.120) 0.120 7.490 ( -0.000 -0.000 -6.872) 6.872 7.687 ( 0.000 0.000 5.879) 5.879 7.688 ( -0.000 -0.000 -5.190) 5.190 7.738 ( 0.000 0.000 5.090) 5.090 7.738 ( 0.000 0.000 5.090) 5.090 7.867 ( 0.000 0.000 8.217) 8.217 8.476 ( -0.000 -0.000 -1.132) 1.132 8.549 ( 0.000 0.000 4.147) 4.147 9.011 ( 0.000 0.000 0.321) 0.321 9.048 ( 0.000 0.000 2.493) 2.493 9.199 ( -0.000 -0.000 -2.535) 2.535 9.199 ( -0.000 -0.000 -2.535) 2.535 =================== 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 3/30618 10.0 1272.290 1272.290 1235.831 0.000 0.000 -0.000 3/30618 20.0 165.660 165.660 135.168 0.000 0.000 -0.000 3/30618 30.0 64.044 64.044 51.285 0.000 0.000 -0.000 3/30618 40.0 34.100 34.100 27.692 0.000 0.000 -0.000 3/30618 50.0 21.359 21.359 17.580 0.000 0.000 -0.000 3/30618 60.0 14.850 14.850 12.333 0.000 0.000 -0.000 3/30618 70.0 11.115 11.115 9.282 0.000 0.000 -0.000 3/30618 80.0 8.783 8.783 7.357 0.000 0.000 -0.000 3/30618 90.0 7.225 7.225 6.063 0.000 0.000 -0.000 3/30618 100.0 6.127 6.127 5.145 0.000 0.000 -0.000 3/30618 110.0 5.319 5.319 4.468 0.000 0.000 -0.000 3/30618 120.0 4.702 4.702 3.949 0.000 0.000 -0.000 3/30618 130.0 4.217 4.217 3.540 0.000 0.000 -0.000 3/30618 140.0 3.826 3.826 3.211 0.000 0.000 -0.000 3/30618 150.0 3.504 3.504 2.939 0.000 0.000 -0.000 3/30618 160.0 3.234 3.234 2.711 0.000 0.000 -0.000 3/30618 170.0 3.004 3.004 2.518 0.000 0.000 -0.000 3/30618 180.0 2.807 2.807 2.351 0.000 0.000 -0.000 3/30618 190.0 2.635 2.635 2.206 0.000 0.000 -0.000 3/30618 200.0 2.483 2.483 2.078 0.000 0.000 -0.000 3/30618 210.0 2.349 2.349 1.965 0.000 0.000 -0.000 3/30618 220.0 2.229 2.229 1.865 0.000 0.000 -0.000 3/30618 230.0 2.121 2.121 1.774 0.000 0.000 -0.000 3/30618 240.0 2.024 2.024 1.692 0.000 0.000 -0.000 3/30618 250.0 1.935 1.935 1.618 0.000 0.000 -0.000 3/30618 260.0 1.855 1.855 1.550 0.000 0.000 -0.000 3/30618 270.0 1.780 1.780 1.487 0.000 0.000 -0.000 3/30618 280.0 1.712 1.712 1.430 0.000 0.000 -0.000 3/30618 290.0 1.649 1.649 1.377 0.000 0.000 -0.000 3/30618 300.0 1.590 1.590 1.328 0.000 0.000 -0.000 3/30618 310.0 1.536 1.536 1.282 0.000 0.000 -0.000 3/30618 320.0 1.485 1.485 1.240 0.000 0.000 -0.000 3/30618 330.0 1.438 1.438 1.200 0.000 0.000 -0.000 3/30618 340.0 1.394 1.394 1.163 0.000 0.000 -0.000 3/30618 350.0 1.352 1.352 1.128 0.000 0.000 -0.000 3/30618 360.0 1.313 1.313 1.095 0.000 0.000 -0.000 3/30618 370.0 1.276 1.276 1.064 0.000 0.000 -0.000 3/30618 380.0 1.241 1.241 1.035 0.000 0.000 -0.000 3/30618 390.0 1.208 1.208 1.008 0.000 0.000 -0.000 3/30618 400.0 1.177 1.177 0.981 0.000 0.000 -0.000 3/30618 410.0 1.147 1.147 0.957 0.000 0.000 -0.000 3/30618 420.0 1.119 1.119 0.933 0.000 0.000 -0.000 3/30618 430.0 1.092 1.092 0.911 0.000 0.000 -0.000 3/30618 440.0 1.067 1.067 0.889 0.000 0.000 -0.000 3/30618 450.0 1.042 1.042 0.869 0.000 0.000 -0.000 3/30618 460.0 1.019 1.019 0.849 0.000 0.000 -0.000 3/30618 470.0 0.997 0.997 0.831 0.000 0.000 -0.000 3/30618 480.0 0.976 0.976 0.813 0.000 0.000 -0.000 3/30618 490.0 0.955 0.955 0.796 0.000 0.000 -0.000 3/30618 500.0 0.936 0.936 0.780 0.000 0.000 -0.000 3/30618 510.0 0.917 0.917 0.764 0.000 0.000 -0.000 3/30618 520.0 0.899 0.899 0.749 0.000 0.000 -0.000 3/30618 530.0 0.882 0.882 0.735 0.000 0.000 -0.000 3/30618 540.0 0.865 0.865 0.721 0.000 0.000 -0.000 3/30618 550.0 0.849 0.849 0.708 0.000 0.000 -0.000 3/30618 560.0 0.834 0.834 0.695 0.000 0.000 -0.000 3/30618 570.0 0.819 0.819 0.682 0.000 0.000 -0.000 3/30618 580.0 0.804 0.804 0.670 0.000 0.000 -0.000 3/30618 590.0 0.791 0.791 0.659 0.000 0.000 -0.000 3/30618 600.0 0.777 0.777 0.648 0.000 0.000 -0.000 3/30618 610.0 0.764 0.764 0.637 0.000 0.000 -0.000 3/30618 620.0 0.752 0.752 0.626 0.000 0.000 -0.000 3/30618 630.0 0.740 0.740 0.616 0.000 0.000 -0.000 3/30618 640.0 0.728 0.728 0.607 0.000 0.000 -0.000 3/30618 650.0 0.717 0.717 0.597 0.000 0.000 -0.000 3/30618 660.0 0.706 0.706 0.588 0.000 0.000 -0.000 3/30618 670.0 0.695 0.695 0.579 0.000 0.000 -0.000 3/30618 680.0 0.685 0.685 0.570 0.000 0.000 -0.000 3/30618 690.0 0.675 0.675 0.562 0.000 0.000 -0.000 3/30618 700.0 0.665 0.665 0.554 0.000 0.000 -0.000 3/30618 710.0 0.655 0.655 0.546 0.000 0.000 -0.000 3/30618 720.0 0.646 0.646 0.538 0.000 0.000 -0.000 3/30618 730.0 0.637 0.637 0.531 0.000 0.000 -0.000 3/30618 740.0 0.629 0.629 0.524 0.000 0.000 -0.000 3/30618 750.0 0.620 0.620 0.517 0.000 0.000 -0.000 3/30618 760.0 0.612 0.612 0.510 0.000 0.000 -0.000 3/30618 770.0 0.604 0.604 0.503 0.000 0.000 -0.000 3/30618 780.0 0.596 0.596 0.497 0.000 0.000 -0.000 3/30618 790.0 0.588 0.588 0.490 0.000 0.000 -0.000 3/30618 800.0 0.581 0.581 0.484 0.000 0.000 -0.000 3/30618 810.0 0.574 0.574 0.478 0.000 0.000 -0.000 3/30618 820.0 0.567 0.567 0.472 0.000 0.000 -0.000 3/30618 830.0 0.560 0.560 0.466 0.000 0.000 -0.000 3/30618 840.0 0.553 0.553 0.461 0.000 0.000 -0.000 3/30618 850.0 0.547 0.547 0.455 0.000 0.000 -0.000 3/30618 860.0 0.540 0.540 0.450 0.000 0.000 -0.000 3/30618 870.0 0.534 0.534 0.445 0.000 0.000 -0.000 3/30618 880.0 0.528 0.528 0.440 0.000 0.000 -0.000 3/30618 890.0 0.522 0.522 0.435 0.000 0.000 -0.000 3/30618 900.0 0.516 0.516 0.430 0.000 0.000 -0.000 3/30618 910.0 0.510 0.510 0.425 0.000 0.000 -0.000 3/30618 920.0 0.505 0.505 0.420 0.000 0.000 -0.000 3/30618 930.0 0.499 0.499 0.416 0.000 0.000 -0.000 3/30618 940.0 0.494 0.494 0.411 0.000 0.000 -0.000 3/30618 950.0 0.489 0.489 0.407 0.000 0.000 -0.000 3/30618 960.0 0.484 0.484 0.403 0.000 0.000 -0.000 3/30618 970.0 0.479 0.479 0.399 0.000 0.000 -0.000 3/30618 980.0 0.474 0.474 0.395 0.000 0.000 -0.000 3/30618 990.0 0.469 0.469 0.391 0.000 0.000 -0.000 3/30618 1000.0 0.464 0.464 0.387 0.000 0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|