----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:48]------------------------- Compiled with OpenMP support (max 48 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 -4.707415164999999 4.707415164999999 4.760597050000000 b 4.707415164999999 -4.707415164999999 4.760597050000000 c 4.707415164999999 4.707415164999999 -4.760597050000000 Atomic positions (fractional): *1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *3 Pr 0.49935327493974 0.12500000000000 0.87435327493974 140.908 4 Pr 0.87500000000000 0.74935327493974 0.37435327493974 140.908 5 Pr 0.25064672506026 0.62500000000000 0.12564672506026 140.908 6 Pr 0.37500000000000 0.50064672506026 0.62564672506026 140.908 *7 Te 0.97392698396109 0.37313310701854 0.24712118622170 127.600 8 Te 0.47680579773939 0.37601192079684 0.25287881377830 127.600 9 Te 0.62686689298146 0.87398807920316 0.60079387694255 127.600 10 Te 0.12313310701854 0.22392698396109 0.74712118622170 127.600 11 Te 0.77607301603891 0.52319420226061 0.89920612305745 127.600 12 Te 0.62398807920316 0.87686689298146 0.10079387694255 127.600 13 Te 0.27319420226061 0.02607301603891 0.39920612305745 127.600 14 Te 0.12601192079684 0.72680579773939 0.75287881377830 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.414830329999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.414830329999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521194100000001 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 Pr 0.25000000000000 0.62435327493974 0.87500000000000 140.908 > 3 6 Pr 0.12435327493974 0.25000000000000 0.62500000000000 140.908 > 4 7 Pr 0.25000000000000 0.87564672506026 0.37500000000000 140.908 > 5 8 Pr 0.37564672506026 0.25000000000000 0.12500000000000 140.908 > 6 9 Pr 0.75000000000000 0.12435327493974 0.37500000000000 140.908 > 3 10 Pr 0.62435327493974 0.75000000000000 0.12500000000000 140.908 > 4 11 Pr 0.75000000000000 0.37564672506026 0.87500000000000 140.908 > 5 12 Pr 0.87564672506026 0.75000000000000 0.62500000000000 140.908 > 6 *13 Te 0.82316365463957 0.42395753158212 0.54996945237896 127.600 > 7 14 Te 0.07604246841788 0.17683634536043 0.29996945237896 127.600 > 8 15 Te 0.42395753158212 0.17683634536043 0.45003054762104 127.600 > 9 16 Te 0.42395753158212 0.32316365463957 0.79996945237896 127.600 > 10 17 Te 0.32316365463957 0.57604246841788 0.20003054762104 127.600 > 11 18 Te 0.17683634536043 0.92395753158212 0.70003054762104 127.600 > 12 19 Te 0.07604246841788 0.32316365463957 0.95003054762104 127.600 > 13 20 Te 0.67683634536043 0.07604246841788 0.04996945237897 127.600 > 14 21 Te 0.32316365463957 0.92395753158212 0.04996945237897 127.600 > 7 22 Te 0.57604246841788 0.67683634536043 0.79996945237896 127.600 > 8 23 Te 0.92395753158212 0.67683634536043 0.95003054762104 127.600 > 9 24 Te 0.92395753158212 0.82316365463957 0.29996945237896 127.600 > 10 25 Te 0.82316365463957 0.07604246841788 0.70003054762104 127.600 > 11 26 Te 0.67683634536043 0.42395753158212 0.20003054762104 127.600 > 12 27 Te 0.57604246841788 0.82316365463957 0.45003054762104 127.600 > 13 28 Te 0.17683634536043 0.57604246841788 0.54996945237896 127.600 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.829660659999995 0.000000000000000 0.000000000000000 b 0.000000000000000 18.829660659999995 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521194100000001 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 Pr 0.12500000000000 0.31217663746987 0.87500000000000 140.908 > 3 18 Pr 0.62500000000000 0.31217663746987 0.87500000000000 140.908 > 3 19 Pr 0.12500000000000 0.81217663746987 0.87500000000000 140.908 > 3 20 Pr 0.62500000000000 0.81217663746987 0.87500000000000 140.908 > 3 21 Pr 0.06217663746987 0.12500000000000 0.62500000000000 140.908 > 4 22 Pr 0.56217663746987 0.12500000000000 0.62500000000000 140.908 > 4 23 Pr 0.06217663746987 0.62500000000000 0.62500000000000 140.908 > 4 24 Pr 0.56217663746987 0.62500000000000 0.62500000000000 140.908 > 4 25 Pr 0.12500000000000 0.43782336253013 0.37500000000000 140.908 > 5 26 Pr 0.62500000000000 0.43782336253013 0.37500000000000 140.908 > 5 27 Pr 0.12500000000000 0.93782336253013 0.37500000000000 140.908 > 5 28 Pr 0.62500000000000 0.93782336253013 0.37500000000000 140.908 > 5 29 Pr 0.18782336253013 0.12500000000000 0.12500000000000 140.908 > 6 30 Pr 0.68782336253013 0.12500000000000 0.12500000000000 140.908 > 6 31 Pr 0.18782336253013 0.62500000000000 0.12500000000000 140.908 > 6 32 Pr 0.68782336253013 0.62500000000000 0.12500000000000 140.908 > 6 33 Pr 0.37500000000000 0.06217663746987 0.37500000000000 140.908 > 3 34 Pr 0.87500000000000 0.06217663746987 0.37500000000000 140.908 > 3 35 Pr 0.37500000000000 0.56217663746987 0.37500000000000 140.908 > 3 36 Pr 0.87500000000000 0.56217663746987 0.37500000000000 140.908 > 3 37 Pr 0.31217663746987 0.37500000000000 0.12500000000000 140.908 > 4 38 Pr 0.81217663746987 0.37500000000000 0.12500000000000 140.908 > 4 39 Pr 0.31217663746987 0.87500000000000 0.12500000000000 140.908 > 4 40 Pr 0.81217663746987 0.87500000000000 0.12500000000000 140.908 > 4 41 Pr 0.37500000000000 0.18782336253013 0.87500000000000 140.908 > 5 42 Pr 0.87500000000000 0.18782336253013 0.87500000000000 140.908 > 5 43 Pr 0.37500000000000 0.68782336253013 0.87500000000000 140.908 > 5 44 Pr 0.87500000000000 0.68782336253013 0.87500000000000 140.908 > 5 45 Pr 0.43782336253013 0.37500000000000 0.62500000000000 140.908 > 6 46 Pr 0.93782336253013 0.37500000000000 0.62500000000000 140.908 > 6 47 Pr 0.43782336253013 0.87500000000000 0.62500000000000 140.908 > 6 48 Pr 0.93782336253013 0.87500000000000 0.62500000000000 140.908 > 6 *49 Te 0.41158182731979 0.21197876579106 0.54996945237896 127.600 > 7 50 Te 0.91158182731979 0.21197876579106 0.54996945237896 127.600 > 7 51 Te 0.41158182731979 0.71197876579106 0.54996945237896 127.600 > 7 52 Te 0.91158182731979 0.71197876579106 0.54996945237896 127.600 > 7 53 Te 0.03802123420894 0.08841817268021 0.29996945237896 127.600 > 8 54 Te 0.53802123420894 0.08841817268021 0.29996945237896 127.600 > 8 55 Te 0.03802123420894 0.58841817268021 0.29996945237896 127.600 > 8 56 Te 0.53802123420894 0.58841817268021 0.29996945237896 127.600 > 8 57 Te 0.21197876579106 0.08841817268021 0.45003054762104 127.600 > 9 58 Te 0.71197876579106 0.08841817268021 0.45003054762104 127.600 > 9 59 Te 0.21197876579106 0.58841817268021 0.45003054762104 127.600 > 9 60 Te 0.71197876579106 0.58841817268021 0.45003054762104 127.600 > 9 61 Te 0.21197876579106 0.16158182731979 0.79996945237896 127.600 > 10 62 Te 0.71197876579106 0.16158182731979 0.79996945237896 127.600 > 10 63 Te 0.21197876579106 0.66158182731979 0.79996945237896 127.600 > 10 64 Te 0.71197876579106 0.66158182731979 0.79996945237896 127.600 > 10 65 Te 0.16158182731979 0.28802123420894 0.20003054762104 127.600 > 11 66 Te 0.66158182731979 0.28802123420894 0.20003054762104 127.600 > 11 67 Te 0.16158182731979 0.78802123420894 0.20003054762104 127.600 > 11 68 Te 0.66158182731979 0.78802123420894 0.20003054762104 127.600 > 11 69 Te 0.08841817268021 0.46197876579106 0.70003054762104 127.600 > 12 70 Te 0.58841817268021 0.46197876579106 0.70003054762104 127.600 > 12 71 Te 0.08841817268021 0.96197876579106 0.70003054762104 127.600 > 12 72 Te 0.58841817268021 0.96197876579106 0.70003054762104 127.600 > 12 73 Te 0.03802123420894 0.16158182731979 0.95003054762104 127.600 > 13 74 Te 0.53802123420894 0.16158182731979 0.95003054762104 127.600 > 13 75 Te 0.03802123420894 0.66158182731979 0.95003054762104 127.600 > 13 76 Te 0.53802123420894 0.66158182731979 0.95003054762104 127.600 > 13 77 Te 0.33841817268021 0.03802123420894 0.04996945237897 127.600 > 14 78 Te 0.83841817268021 0.03802123420894 0.04996945237897 127.600 > 14 79 Te 0.33841817268021 0.53802123420894 0.04996945237897 127.600 > 14 80 Te 0.83841817268021 0.53802123420894 0.04996945237897 127.600 > 14 81 Te 0.16158182731979 0.46197876579106 0.04996945237897 127.600 > 7 82 Te 0.66158182731979 0.46197876579106 0.04996945237897 127.600 > 7 83 Te 0.16158182731979 0.96197876579106 0.04996945237897 127.600 > 7 84 Te 0.66158182731979 0.96197876579106 0.04996945237897 127.600 > 7 85 Te 0.28802123420894 0.33841817268021 0.79996945237896 127.600 > 8 86 Te 0.78802123420894 0.33841817268021 0.79996945237896 127.600 > 8 87 Te 0.28802123420894 0.83841817268021 0.79996945237896 127.600 > 8 88 Te 0.78802123420894 0.83841817268021 0.79996945237896 127.600 > 8 89 Te 0.46197876579106 0.33841817268021 0.95003054762104 127.600 > 9 90 Te 0.96197876579106 0.33841817268021 0.95003054762104 127.600 > 9 91 Te 0.46197876579106 0.83841817268021 0.95003054762104 127.600 > 9 92 Te 0.96197876579106 0.83841817268021 0.95003054762104 127.600 > 9 93 Te 0.46197876579106 0.41158182731979 0.29996945237896 127.600 > 10 94 Te 0.96197876579106 0.41158182731979 0.29996945237896 127.600 > 10 95 Te 0.46197876579106 0.91158182731979 0.29996945237896 127.600 > 10 96 Te 0.96197876579106 0.91158182731979 0.29996945237896 127.600 > 10 97 Te 0.41158182731979 0.03802123420894 0.70003054762104 127.600 > 11 98 Te 0.91158182731979 0.03802123420894 0.70003054762104 127.600 > 11 99 Te 0.41158182731979 0.53802123420894 0.70003054762104 127.600 > 11 100 Te 0.91158182731979 0.53802123420894 0.70003054762104 127.600 > 11 101 Te 0.33841817268021 0.21197876579106 0.20003054762104 127.600 > 12 102 Te 0.83841817268021 0.21197876579106 0.20003054762104 127.600 > 12 103 Te 0.33841817268021 0.71197876579106 0.20003054762104 127.600 > 12 104 Te 0.83841817268021 0.71197876579106 0.20003054762104 127.600 > 12 105 Te 0.28802123420894 0.41158182731979 0.45003054762104 127.600 > 13 106 Te 0.78802123420894 0.41158182731979 0.45003054762104 127.600 > 13 107 Te 0.28802123420894 0.91158182731979 0.45003054762104 127.600 > 13 108 Te 0.78802123420894 0.91158182731979 0.45003054762104 127.600 > 13 109 Te 0.08841817268021 0.28802123420894 0.54996945237896 127.600 > 14 110 Te 0.58841817268021 0.28802123420894 0.54996945237896 127.600 > 14 111 Te 0.08841817268021 0.78802123420894 0.54996945237896 127.600 > 14 112 Te 0.58841817268021 0.78802123420894 0.54996945237896 127.600 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.0752527 0.0000000 0.0000000 0.0000000 13.0752527 0.0000000 0.0000000 0.0000000 13.0566948 -------------------------- Born effective charges -------------------------- 1 Ca 2.4969534 -0.0877368 -0.0000000 0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 2 Ca 2.4969534 0.0877368 -0.0000000 -0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 3 Pr 4.2950886 0.0000000 0.3259515 0.0000000 4.0308793 0.0000000 0.0982034 -0.0000000 3.7684838 4 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 0.3259515 0.0000000 0.0982034 3.7684838 5 Pr 4.2950886 0.0000000 -0.3259515 0.0000000 4.0308793 0.0000000 -0.0982034 -0.0000000 3.7684838 6 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 -0.3259515 0.0000000 -0.0982034 3.7684838 7 Te -2.3539717 0.2678177 0.1985811 0.1544683 -3.0574890 -0.3171958 0.0520067 -0.4786316 -2.6534347 8 Te -3.0574890 0.1544683 0.3171958 0.2678177 -2.3539717 -0.1985811 0.4786316 -0.0520067 -2.6534347 9 Te -3.0574890 -0.1544683 0.3171958 -0.2678177 -2.3539717 0.1985811 0.4786316 0.0520067 -2.6534347 10 Te -3.0574890 0.1544683 -0.3171958 0.2678177 -2.3539717 0.1985811 -0.4786316 0.0520067 -2.6534347 11 Te -2.3539717 -0.2678177 -0.1985811 -0.1544683 -3.0574890 -0.3171958 -0.0520067 -0.4786316 -2.6534347 12 Te -2.3539717 -0.2678177 0.1985811 -0.1544683 -3.0574890 0.3171958 0.0520067 0.4786316 -2.6534347 13 Te -3.0574890 -0.1544683 -0.3171958 -0.2678177 -2.3539717 -0.1985811 -0.4786316 -0.0520067 -2.6534347 14 Te -2.3539717 0.2678177 -0.1985811 0.1544683 -3.0574890 0.3171958 -0.0520067 0.4786316 -2.6534347 ---------------------------------------------------------------------------- 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): 0.007 Solver_block: 100 / 240 - Time: 0.420 Solver_block: 200 / 240 - Time: 0.429 Solver_block: 240 / 240 - Time: 0.236 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.105 --------------------------------- 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 09:30:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:01]------------------------- Compiled with OpenMP support (max 48 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 -4.707415164999999 4.707415164999999 4.760597050000000 b 4.707415164999999 -4.707415164999999 4.760597050000000 c 4.707415164999999 4.707415164999999 -4.760597050000000 Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 Pr 0.49935327493974 0.12500000000000 0.87435327493974 140.908 4 Pr 0.87500000000000 0.74935327493974 0.37435327493974 140.908 5 Pr 0.25064672506026 0.62500000000000 0.12564672506026 140.908 6 Pr 0.37500000000000 0.50064672506026 0.62564672506026 140.908 7 Te 0.97392698396109 0.37313310701854 0.24712118622170 127.600 8 Te 0.47680579773939 0.37601192079684 0.25287881377830 127.600 9 Te 0.62686689298146 0.87398807920316 0.60079387694255 127.600 10 Te 0.12313310701854 0.22392698396109 0.74712118622170 127.600 11 Te 0.77607301603891 0.52319420226061 0.89920612305745 127.600 12 Te 0.62398807920316 0.87686689298146 0.10079387694255 127.600 13 Te 0.27319420226061 0.02607301603891 0.39920612305745 127.600 14 Te 0.12601192079684 0.72680579773939 0.75287881377830 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.829660659999995 0.000000000000000 0.000000000000000 b 0.000000000000000 18.829660659999995 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521194100000001 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 Pr 0.12500000000000 0.31217663746987 0.87500000000000 140.908 > 17 18 Pr 0.62500000000000 0.31217663746987 0.87500000000000 140.908 > 17 19 Pr 0.12500000000000 0.81217663746987 0.87500000000000 140.908 > 17 20 Pr 0.62500000000000 0.81217663746987 0.87500000000000 140.908 > 17 21 Pr 0.06217663746987 0.12500000000000 0.62500000000000 140.908 > 21 22 Pr 0.56217663746987 0.12500000000000 0.62500000000000 140.908 > 21 23 Pr 0.06217663746987 0.62500000000000 0.62500000000000 140.908 > 21 24 Pr 0.56217663746987 0.62500000000000 0.62500000000000 140.908 > 21 25 Pr 0.12500000000000 0.43782336253013 0.37500000000000 140.908 > 25 26 Pr 0.62500000000000 0.43782336253013 0.37500000000000 140.908 > 25 27 Pr 0.12500000000000 0.93782336253013 0.37500000000000 140.908 > 25 28 Pr 0.62500000000000 0.93782336253013 0.37500000000000 140.908 > 25 29 Pr 0.18782336253013 0.12500000000000 0.12500000000000 140.908 > 29 30 Pr 0.68782336253013 0.12500000000000 0.12500000000000 140.908 > 29 31 Pr 0.18782336253013 0.62500000000000 0.12500000000000 140.908 > 29 32 Pr 0.68782336253013 0.62500000000000 0.12500000000000 140.908 > 29 33 Pr 0.37500000000000 0.06217663746987 0.37500000000000 140.908 > 17 34 Pr 0.87500000000000 0.06217663746987 0.37500000000000 140.908 > 17 35 Pr 0.37500000000000 0.56217663746987 0.37500000000000 140.908 > 17 36 Pr 0.87500000000000 0.56217663746987 0.37500000000000 140.908 > 17 37 Pr 0.31217663746987 0.37500000000000 0.12500000000000 140.908 > 21 38 Pr 0.81217663746987 0.37500000000000 0.12500000000000 140.908 > 21 39 Pr 0.31217663746987 0.87500000000000 0.12500000000000 140.908 > 21 40 Pr 0.81217663746987 0.87500000000000 0.12500000000000 140.908 > 21 41 Pr 0.37500000000000 0.18782336253013 0.87500000000000 140.908 > 25 42 Pr 0.87500000000000 0.18782336253013 0.87500000000000 140.908 > 25 43 Pr 0.37500000000000 0.68782336253013 0.87500000000000 140.908 > 25 44 Pr 0.87500000000000 0.68782336253013 0.87500000000000 140.908 > 25 45 Pr 0.43782336253013 0.37500000000000 0.62500000000000 140.908 > 29 46 Pr 0.93782336253013 0.37500000000000 0.62500000000000 140.908 > 29 47 Pr 0.43782336253013 0.87500000000000 0.62500000000000 140.908 > 29 48 Pr 0.93782336253013 0.87500000000000 0.62500000000000 140.908 > 29 49 Te 0.41158182731979 0.21197876579106 0.54996945237896 127.600 > 49 50 Te 0.91158182731979 0.21197876579106 0.54996945237896 127.600 > 49 51 Te 0.41158182731979 0.71197876579106 0.54996945237896 127.600 > 49 52 Te 0.91158182731979 0.71197876579106 0.54996945237896 127.600 > 49 53 Te 0.03802123420894 0.08841817268021 0.29996945237896 127.600 > 53 54 Te 0.53802123420894 0.08841817268021 0.29996945237896 127.600 > 53 55 Te 0.03802123420894 0.58841817268021 0.29996945237896 127.600 > 53 56 Te 0.53802123420894 0.58841817268021 0.29996945237896 127.600 > 53 57 Te 0.21197876579106 0.08841817268021 0.45003054762104 127.600 > 57 58 Te 0.71197876579106 0.08841817268021 0.45003054762104 127.600 > 57 59 Te 0.21197876579106 0.58841817268021 0.45003054762104 127.600 > 57 60 Te 0.71197876579106 0.58841817268021 0.45003054762104 127.600 > 57 61 Te 0.21197876579106 0.16158182731979 0.79996945237896 127.600 > 61 62 Te 0.71197876579106 0.16158182731979 0.79996945237896 127.600 > 61 63 Te 0.21197876579106 0.66158182731979 0.79996945237896 127.600 > 61 64 Te 0.71197876579106 0.66158182731979 0.79996945237896 127.600 > 61 65 Te 0.16158182731979 0.28802123420894 0.20003054762104 127.600 > 65 66 Te 0.66158182731979 0.28802123420894 0.20003054762104 127.600 > 65 67 Te 0.16158182731979 0.78802123420894 0.20003054762104 127.600 > 65 68 Te 0.66158182731979 0.78802123420894 0.20003054762104 127.600 > 65 69 Te 0.08841817268021 0.46197876579106 0.70003054762104 127.600 > 69 70 Te 0.58841817268021 0.46197876579106 0.70003054762104 127.600 > 69 71 Te 0.08841817268021 0.96197876579106 0.70003054762104 127.600 > 69 72 Te 0.58841817268021 0.96197876579106 0.70003054762104 127.600 > 69 73 Te 0.03802123420894 0.16158182731979 0.95003054762104 127.600 > 73 74 Te 0.53802123420894 0.16158182731979 0.95003054762104 127.600 > 73 75 Te 0.03802123420894 0.66158182731979 0.95003054762104 127.600 > 73 76 Te 0.53802123420894 0.66158182731979 0.95003054762104 127.600 > 73 77 Te 0.33841817268021 0.03802123420894 0.04996945237897 127.600 > 77 78 Te 0.83841817268021 0.03802123420894 0.04996945237897 127.600 > 77 79 Te 0.33841817268021 0.53802123420894 0.04996945237897 127.600 > 77 80 Te 0.83841817268021 0.53802123420894 0.04996945237897 127.600 > 77 81 Te 0.16158182731979 0.46197876579106 0.04996945237897 127.600 > 49 82 Te 0.66158182731979 0.46197876579106 0.04996945237897 127.600 > 49 83 Te 0.16158182731979 0.96197876579106 0.04996945237897 127.600 > 49 84 Te 0.66158182731979 0.96197876579106 0.04996945237897 127.600 > 49 85 Te 0.28802123420894 0.33841817268021 0.79996945237896 127.600 > 53 86 Te 0.78802123420894 0.33841817268021 0.79996945237896 127.600 > 53 87 Te 0.28802123420894 0.83841817268021 0.79996945237896 127.600 > 53 88 Te 0.78802123420894 0.83841817268021 0.79996945237896 127.600 > 53 89 Te 0.46197876579106 0.33841817268021 0.95003054762104 127.600 > 57 90 Te 0.96197876579106 0.33841817268021 0.95003054762104 127.600 > 57 91 Te 0.46197876579106 0.83841817268021 0.95003054762104 127.600 > 57 92 Te 0.96197876579106 0.83841817268021 0.95003054762104 127.600 > 57 93 Te 0.46197876579106 0.41158182731979 0.29996945237896 127.600 > 61 94 Te 0.96197876579106 0.41158182731979 0.29996945237896 127.600 > 61 95 Te 0.46197876579106 0.91158182731979 0.29996945237896 127.600 > 61 96 Te 0.96197876579106 0.91158182731979 0.29996945237896 127.600 > 61 97 Te 0.41158182731979 0.03802123420894 0.70003054762104 127.600 > 65 98 Te 0.91158182731979 0.03802123420894 0.70003054762104 127.600 > 65 99 Te 0.41158182731979 0.53802123420894 0.70003054762104 127.600 > 65 100 Te 0.91158182731979 0.53802123420894 0.70003054762104 127.600 > 65 101 Te 0.33841817268021 0.21197876579106 0.20003054762104 127.600 > 69 102 Te 0.83841817268021 0.21197876579106 0.20003054762104 127.600 > 69 103 Te 0.33841817268021 0.71197876579106 0.20003054762104 127.600 > 69 104 Te 0.83841817268021 0.71197876579106 0.20003054762104 127.600 > 69 105 Te 0.28802123420894 0.41158182731979 0.45003054762104 127.600 > 73 106 Te 0.78802123420894 0.41158182731979 0.45003054762104 127.600 > 73 107 Te 0.28802123420894 0.91158182731979 0.45003054762104 127.600 > 73 108 Te 0.78802123420894 0.91158182731979 0.45003054762104 127.600 > 73 109 Te 0.08841817268021 0.28802123420894 0.54996945237896 127.600 > 77 110 Te 0.58841817268021 0.28802123420894 0.54996945237896 127.600 > 77 111 Te 0.08841817268021 0.78802123420894 0.54996945237896 127.600 > 77 112 Te 0.58841817268021 0.78802123420894 0.54996945237896 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.0752527 0.0000000 0.0000000 0.0000000 13.0752527 0.0000000 0.0000000 0.0000000 13.0566948 -------------------------- Born effective charges -------------------------- 1 Ca 2.4969534 -0.0877368 -0.0000000 0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 2 Ca 2.4969534 0.0877368 -0.0000000 -0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 3 Pr 4.2950886 0.0000000 0.3259515 0.0000000 4.0308793 0.0000000 0.0982034 -0.0000000 3.7684838 4 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 0.3259515 0.0000000 0.0982034 3.7684838 5 Pr 4.2950886 0.0000000 -0.3259515 0.0000000 4.0308793 0.0000000 -0.0982034 -0.0000000 3.7684838 6 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 -0.3259515 0.0000000 -0.0982034 3.7684838 7 Te -2.3539717 0.2678177 0.1985811 0.1544683 -3.0574890 -0.3171958 0.0520067 -0.4786316 -2.6534347 8 Te -3.0574890 0.1544683 0.3171958 0.2678177 -2.3539717 -0.1985811 0.4786316 -0.0520067 -2.6534347 9 Te -3.0574890 -0.1544683 0.3171958 -0.2678177 -2.3539717 0.1985811 0.4786316 0.0520067 -2.6534347 10 Te -3.0574890 0.1544683 -0.3171958 0.2678177 -2.3539717 0.1985811 -0.4786316 0.0520067 -2.6534347 11 Te -2.3539717 -0.2678177 -0.1985811 -0.1544683 -3.0574890 -0.3171958 -0.0520067 -0.4786316 -2.6534347 12 Te -2.3539717 -0.2678177 0.1985811 -0.1544683 -3.0574890 0.3171958 0.0520067 0.4786316 -2.6534347 13 Te -3.0574890 -0.1544683 -0.3171958 -0.2678177 -2.3539717 -0.1985811 -0.4786316 -0.0520067 -2.6534347 14 Te -2.3539717 0.2678177 -0.1985811 0.1544683 -3.0574890 0.3171958 -0.0520067 0.4786316 -2.6534347 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (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 09:30:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:15]------------------------- Compiled with OpenMP support (max 48 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 -4.707415164999999 4.707415164999999 4.760597050000000 b 4.707415164999999 -4.707415164999999 4.760597050000000 c 4.707415164999999 4.707415164999999 -4.760597050000000 Atomic positions (fractional): 1 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 3 Pr 0.49935327493974 0.12500000000000 0.87435327493974 140.908 4 Pr 0.87500000000000 0.74935327493974 0.37435327493974 140.908 5 Pr 0.25064672506026 0.62500000000000 0.12564672506026 140.908 6 Pr 0.37500000000000 0.50064672506026 0.62564672506026 140.908 7 Te 0.97392698396109 0.37313310701854 0.24712118622170 127.600 8 Te 0.47680579773939 0.37601192079684 0.25287881377830 127.600 9 Te 0.62686689298146 0.87398807920316 0.60079387694255 127.600 10 Te 0.12313310701854 0.22392698396109 0.74712118622170 127.600 11 Te 0.77607301603891 0.52319420226061 0.89920612305745 127.600 12 Te 0.62398807920316 0.87686689298146 0.10079387694255 127.600 13 Te 0.27319420226061 0.02607301603891 0.39920612305745 127.600 14 Te 0.12601192079684 0.72680579773939 0.75287881377830 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.829660659999995 0.000000000000000 0.000000000000000 b 0.000000000000000 18.829660659999995 0.000000000000000 c 0.000000000000000 0.000000000000000 9.521194100000001 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 Pr 0.12500000000000 0.31217663746987 0.87500000000000 140.908 > 17 18 Pr 0.62500000000000 0.31217663746987 0.87500000000000 140.908 > 17 19 Pr 0.12500000000000 0.81217663746987 0.87500000000000 140.908 > 17 20 Pr 0.62500000000000 0.81217663746987 0.87500000000000 140.908 > 17 21 Pr 0.06217663746987 0.12500000000000 0.62500000000000 140.908 > 21 22 Pr 0.56217663746987 0.12500000000000 0.62500000000000 140.908 > 21 23 Pr 0.06217663746987 0.62500000000000 0.62500000000000 140.908 > 21 24 Pr 0.56217663746987 0.62500000000000 0.62500000000000 140.908 > 21 25 Pr 0.12500000000000 0.43782336253013 0.37500000000000 140.908 > 25 26 Pr 0.62500000000000 0.43782336253013 0.37500000000000 140.908 > 25 27 Pr 0.12500000000000 0.93782336253013 0.37500000000000 140.908 > 25 28 Pr 0.62500000000000 0.93782336253013 0.37500000000000 140.908 > 25 29 Pr 0.18782336253013 0.12500000000000 0.12500000000000 140.908 > 29 30 Pr 0.68782336253013 0.12500000000000 0.12500000000000 140.908 > 29 31 Pr 0.18782336253013 0.62500000000000 0.12500000000000 140.908 > 29 32 Pr 0.68782336253013 0.62500000000000 0.12500000000000 140.908 > 29 33 Pr 0.37500000000000 0.06217663746987 0.37500000000000 140.908 > 17 34 Pr 0.87500000000000 0.06217663746987 0.37500000000000 140.908 > 17 35 Pr 0.37500000000000 0.56217663746987 0.37500000000000 140.908 > 17 36 Pr 0.87500000000000 0.56217663746987 0.37500000000000 140.908 > 17 37 Pr 0.31217663746987 0.37500000000000 0.12500000000000 140.908 > 21 38 Pr 0.81217663746987 0.37500000000000 0.12500000000000 140.908 > 21 39 Pr 0.31217663746987 0.87500000000000 0.12500000000000 140.908 > 21 40 Pr 0.81217663746987 0.87500000000000 0.12500000000000 140.908 > 21 41 Pr 0.37500000000000 0.18782336253013 0.87500000000000 140.908 > 25 42 Pr 0.87500000000000 0.18782336253013 0.87500000000000 140.908 > 25 43 Pr 0.37500000000000 0.68782336253013 0.87500000000000 140.908 > 25 44 Pr 0.87500000000000 0.68782336253013 0.87500000000000 140.908 > 25 45 Pr 0.43782336253013 0.37500000000000 0.62500000000000 140.908 > 29 46 Pr 0.93782336253013 0.37500000000000 0.62500000000000 140.908 > 29 47 Pr 0.43782336253013 0.87500000000000 0.62500000000000 140.908 > 29 48 Pr 0.93782336253013 0.87500000000000 0.62500000000000 140.908 > 29 49 Te 0.41158182731979 0.21197876579106 0.54996945237896 127.600 > 49 50 Te 0.91158182731979 0.21197876579106 0.54996945237896 127.600 > 49 51 Te 0.41158182731979 0.71197876579106 0.54996945237896 127.600 > 49 52 Te 0.91158182731979 0.71197876579106 0.54996945237896 127.600 > 49 53 Te 0.03802123420894 0.08841817268021 0.29996945237896 127.600 > 53 54 Te 0.53802123420894 0.08841817268021 0.29996945237896 127.600 > 53 55 Te 0.03802123420894 0.58841817268021 0.29996945237896 127.600 > 53 56 Te 0.53802123420894 0.58841817268021 0.29996945237896 127.600 > 53 57 Te 0.21197876579106 0.08841817268021 0.45003054762104 127.600 > 57 58 Te 0.71197876579106 0.08841817268021 0.45003054762104 127.600 > 57 59 Te 0.21197876579106 0.58841817268021 0.45003054762104 127.600 > 57 60 Te 0.71197876579106 0.58841817268021 0.45003054762104 127.600 > 57 61 Te 0.21197876579106 0.16158182731979 0.79996945237896 127.600 > 61 62 Te 0.71197876579106 0.16158182731979 0.79996945237896 127.600 > 61 63 Te 0.21197876579106 0.66158182731979 0.79996945237896 127.600 > 61 64 Te 0.71197876579106 0.66158182731979 0.79996945237896 127.600 > 61 65 Te 0.16158182731979 0.28802123420894 0.20003054762104 127.600 > 65 66 Te 0.66158182731979 0.28802123420894 0.20003054762104 127.600 > 65 67 Te 0.16158182731979 0.78802123420894 0.20003054762104 127.600 > 65 68 Te 0.66158182731979 0.78802123420894 0.20003054762104 127.600 > 65 69 Te 0.08841817268021 0.46197876579106 0.70003054762104 127.600 > 69 70 Te 0.58841817268021 0.46197876579106 0.70003054762104 127.600 > 69 71 Te 0.08841817268021 0.96197876579106 0.70003054762104 127.600 > 69 72 Te 0.58841817268021 0.96197876579106 0.70003054762104 127.600 > 69 73 Te 0.03802123420894 0.16158182731979 0.95003054762104 127.600 > 73 74 Te 0.53802123420894 0.16158182731979 0.95003054762104 127.600 > 73 75 Te 0.03802123420894 0.66158182731979 0.95003054762104 127.600 > 73 76 Te 0.53802123420894 0.66158182731979 0.95003054762104 127.600 > 73 77 Te 0.33841817268021 0.03802123420894 0.04996945237897 127.600 > 77 78 Te 0.83841817268021 0.03802123420894 0.04996945237897 127.600 > 77 79 Te 0.33841817268021 0.53802123420894 0.04996945237897 127.600 > 77 80 Te 0.83841817268021 0.53802123420894 0.04996945237897 127.600 > 77 81 Te 0.16158182731979 0.46197876579106 0.04996945237897 127.600 > 49 82 Te 0.66158182731979 0.46197876579106 0.04996945237897 127.600 > 49 83 Te 0.16158182731979 0.96197876579106 0.04996945237897 127.600 > 49 84 Te 0.66158182731979 0.96197876579106 0.04996945237897 127.600 > 49 85 Te 0.28802123420894 0.33841817268021 0.79996945237896 127.600 > 53 86 Te 0.78802123420894 0.33841817268021 0.79996945237896 127.600 > 53 87 Te 0.28802123420894 0.83841817268021 0.79996945237896 127.600 > 53 88 Te 0.78802123420894 0.83841817268021 0.79996945237896 127.600 > 53 89 Te 0.46197876579106 0.33841817268021 0.95003054762104 127.600 > 57 90 Te 0.96197876579106 0.33841817268021 0.95003054762104 127.600 > 57 91 Te 0.46197876579106 0.83841817268021 0.95003054762104 127.600 > 57 92 Te 0.96197876579106 0.83841817268021 0.95003054762104 127.600 > 57 93 Te 0.46197876579106 0.41158182731979 0.29996945237896 127.600 > 61 94 Te 0.96197876579106 0.41158182731979 0.29996945237896 127.600 > 61 95 Te 0.46197876579106 0.91158182731979 0.29996945237896 127.600 > 61 96 Te 0.96197876579106 0.91158182731979 0.29996945237896 127.600 > 61 97 Te 0.41158182731979 0.03802123420894 0.70003054762104 127.600 > 65 98 Te 0.91158182731979 0.03802123420894 0.70003054762104 127.600 > 65 99 Te 0.41158182731979 0.53802123420894 0.70003054762104 127.600 > 65 100 Te 0.91158182731979 0.53802123420894 0.70003054762104 127.600 > 65 101 Te 0.33841817268021 0.21197876579106 0.20003054762104 127.600 > 69 102 Te 0.83841817268021 0.21197876579106 0.20003054762104 127.600 > 69 103 Te 0.33841817268021 0.71197876579106 0.20003054762104 127.600 > 69 104 Te 0.83841817268021 0.71197876579106 0.20003054762104 127.600 > 69 105 Te 0.28802123420894 0.41158182731979 0.45003054762104 127.600 > 73 106 Te 0.78802123420894 0.41158182731979 0.45003054762104 127.600 > 73 107 Te 0.28802123420894 0.91158182731979 0.45003054762104 127.600 > 73 108 Te 0.78802123420894 0.91158182731979 0.45003054762104 127.600 > 73 109 Te 0.08841817268021 0.28802123420894 0.54996945237896 127.600 > 77 110 Te 0.58841817268021 0.28802123420894 0.54996945237896 127.600 > 77 111 Te 0.08841817268021 0.78802123420894 0.54996945237896 127.600 > 77 112 Te 0.58841817268021 0.78802123420894 0.54996945237896 127.600 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.0752527 0.0000000 0.0000000 0.0000000 13.0752527 0.0000000 0.0000000 0.0000000 13.0566948 -------------------------- Born effective charges -------------------------- 1 Ca 2.4969534 -0.0877368 -0.0000000 0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 2 Ca 2.4969534 0.0877368 -0.0000000 -0.0877368 2.4969534 0.0000000 0.0000000 -0.0000000 3.0767710 3 Pr 4.2950886 0.0000000 0.3259515 0.0000000 4.0308793 0.0000000 0.0982034 -0.0000000 3.7684838 4 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 0.3259515 0.0000000 0.0982034 3.7684838 5 Pr 4.2950886 0.0000000 -0.3259515 0.0000000 4.0308793 0.0000000 -0.0982034 -0.0000000 3.7684838 6 Pr 4.0308793 0.0000000 -0.0000000 0.0000000 4.2950886 -0.3259515 0.0000000 -0.0982034 3.7684838 7 Te -2.3539717 0.2678177 0.1985811 0.1544683 -3.0574890 -0.3171958 0.0520067 -0.4786316 -2.6534347 8 Te -3.0574890 0.1544683 0.3171958 0.2678177 -2.3539717 -0.1985811 0.4786316 -0.0520067 -2.6534347 9 Te -3.0574890 -0.1544683 0.3171958 -0.2678177 -2.3539717 0.1985811 0.4786316 0.0520067 -2.6534347 10 Te -3.0574890 0.1544683 -0.3171958 0.2678177 -2.3539717 0.1985811 -0.4786316 0.0520067 -2.6534347 11 Te -2.3539717 -0.2678177 -0.1985811 -0.1544683 -3.0574890 -0.3171958 -0.0520067 -0.4786316 -2.6534347 12 Te -2.3539717 -0.2678177 0.1985811 -0.1544683 -3.0574890 0.3171958 0.0520067 0.4786316 -2.6534347 13 Te -3.0574890 -0.1544683 -0.3171958 -0.2678177 -2.3539717 -0.1985811 -0.4786316 -0.0520067 -2.6534347 14 Te -2.3539717 0.2678177 -0.1985811 0.1544683 -3.0574890 0.3171958 -0.0520067 0.4786316 -2.6534347 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzy) 0.00000001 (xzy) 0.00000001 (xyz) 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 ... Generalized regular grid: [ 5 5 10 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 321, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 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 1.868 ( 0.000 -0.000 0.000) 0.000 2.047 ( 0.000 -0.000 0.000) 0.000 2.047 ( -0.000 -0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.125 ( -0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 -0.000 0.000) 0.000 2.246 ( 0.000 -0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.269 ( -0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.587 ( -0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 -0.000 0.000) 0.000 2.694 ( -0.000 -0.000 0.000) 0.000 2.983 ( 0.000 -0.000 0.000) 0.000 3.165 ( -0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.379 ( -0.000 -0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.458 ( -0.000 0.000 0.000) 0.000 3.473 ( 0.000 -0.000 0.000) 0.000 3.680 ( -0.000 0.000 0.000) 0.000 3.741 ( -0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.790 ( -0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.863 ( -0.000 0.000 0.000) 0.000 3.989 ( -0.000 -0.000 0.000) 0.000 3.989 ( -0.000 -0.000 0.000) 0.000 4.007 ( -0.000 -0.000 0.000) 0.000 4.054 ( 0.000 -0.000 0.000) 0.000 4.122 ( -0.000 -0.000 0.000) 0.000 4.969 ( -0.000 -0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 13.972 0.000 11.626) 18.176 0.630 ( 14.521 0.000 14.391) 20.444 1.076 ( 26.626 0.000 21.336) 34.120 1.855 ( -6.848 -0.000 2.889) 7.433 1.890 ( -5.789 -0.000 -4.276) 7.197 1.971 ( -5.787 -0.000 0.872) 5.852 2.094 ( -1.023 0.000 -1.466) 1.788 2.109 ( 0.376 -0.000 2.254) 2.286 2.141 ( -1.667 -0.000 1.267) 2.094 2.173 ( -1.156 -0.000 1.406) 1.821 2.196 ( 3.536 0.000 -2.569) 4.371 2.243 ( 2.378 0.000 0.424) 2.416 2.375 ( 1.429 -0.000 3.456) 3.740 2.474 ( 4.924 0.000 -3.491) 6.037 2.518 ( 0.898 0.000 -0.710) 1.145 2.553 ( -5.990 -0.000 -2.467) 6.478 2.593 ( 1.270 0.000 0.132) 1.277 2.689 ( 0.453 -0.000 2.786) 2.822 2.745 ( 3.106 0.000 -0.847) 3.219 3.020 ( 2.134 0.000 -2.452) 3.251 3.078 ( -0.193 0.000 -5.245) 5.248 3.123 ( 2.408 0.000 -5.914) 6.385 3.333 ( -3.125 -0.000 1.044) 3.294 3.349 ( -4.414 -0.000 -1.284) 4.597 3.393 ( -3.225 -0.000 1.695) 3.643 3.437 ( 1.226 0.000 -3.843) 4.034 3.536 ( -10.050 -0.000 -0.733) 10.076 3.600 ( -4.250 -0.000 -2.614) 4.990 3.650 ( 0.563 0.000 -4.441) 4.477 3.806 ( 0.613 0.000 -0.464) 0.768 3.824 ( -1.085 -0.000 0.349) 1.139 3.872 ( -0.576 -0.000 0.442) 0.726 3.963 ( 1.260 -0.000 2.326) 2.645 4.043 ( 0.699 -0.000 3.848) 3.911 4.061 ( 1.486 -0.000 2.313) 2.750 4.067 ( -2.457 -0.000 4.269) 4.926 4.155 ( 2.295 0.000 1.526) 2.756 4.432 ( -8.448 -0.000 8.000) 11.634 4.954 ( 0.271 0.000 -1.228) 1.257 5.071 ( 1.718 0.000 -0.989) 1.983 5.110 ( 1.011 0.000 1.238) 1.598 5.333 ( 7.403 0.000 -10.088) 12.513 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 11.487 0.000 9.886) 15.155 1.191 ( 10.826 0.000 10.575) 15.134 1.565 ( -8.281 -0.000 -7.068) 10.887 1.703 ( -3.146 -0.000 -3.429) 4.654 1.893 ( -3.399 -0.000 -2.296) 4.102 1.974 ( 4.508 -0.000 9.535) 10.547 2.025 ( 4.823 -0.000 6.838) 8.368 2.121 ( 0.272 0.000 -0.407) 0.489 2.153 ( 0.696 0.000 0.178) 0.719 2.245 ( 1.855 -0.000 4.131) 4.529 2.267 ( -0.757 -0.000 1.090) 1.327 2.312 ( -3.446 -0.000 -0.780) 3.533 2.360 ( 5.261 0.000 -1.926) 5.602 2.390 ( -1.830 -0.000 4.056) 4.450 2.496 ( 3.675 0.000 1.535) 3.983 2.571 ( -0.507 0.000 -4.867) 4.893 2.635 ( 0.478 0.000 -1.908) 1.967 2.751 ( -3.686 -0.000 -2.151) 4.268 2.776 ( 3.747 0.000 0.828) 3.838 2.879 ( 3.308 0.000 0.771) 3.397 3.017 ( -2.129 0.000 -6.663) 6.995 3.092 ( -3.112 0.000 -4.629) 5.578 3.200 ( -4.504 -0.000 -2.333) 5.072 3.206 ( -2.033 -0.000 -2.461) 3.192 3.270 ( -5.811 -0.000 -0.388) 5.824 3.282 ( -2.262 -0.000 -1.804) 2.893 3.433 ( 0.822 -0.000 1.833) 2.009 3.573 ( 1.227 0.000 -3.255) 3.478 3.606 ( 0.688 -0.000 1.159) 1.348 3.785 ( -1.027 -0.000 -0.700) 1.243 3.843 ( -0.537 -0.000 1.793) 1.871 3.860 ( 1.409 0.000 -1.913) 2.376 4.018 ( -0.016 -0.000 1.043) 1.043 4.073 ( -0.876 -0.000 1.448) 1.693 4.128 ( -0.044 -0.000 2.186) 2.187 4.153 ( 0.297 -0.000 1.963) 1.985 4.254 ( 3.519 0.000 1.972) 4.033 4.393 ( -4.476 -0.000 1.325) 4.668 4.941 ( 0.322 0.000 -0.571) 0.655 5.080 ( 0.811 0.000 -0.711) 1.078 5.151 ( 0.667 0.000 0.529) 0.851 5.280 ( 1.138 0.000 -2.925) 3.139 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 12.540 12.540 0.000) 17.734 0.720 ( 16.289 16.289 -0.000) 23.036 1.096 ( 24.040 24.040 0.000) 33.998 1.742 ( -5.258 -5.258 0.000) 7.435 1.866 ( -3.490 -3.490 0.000) 4.936 1.965 ( -2.596 -2.596 -0.000) 3.672 2.047 ( -2.121 -2.121 0.000) 2.999 2.091 ( -0.430 -0.430 0.000) 0.608 2.141 ( -1.382 -1.382 0.000) 1.955 2.175 ( -2.152 -2.152 0.000) 3.043 2.196 ( 2.683 2.683 0.000) 3.794 2.300 ( 0.705 0.705 0.000) 0.997 2.326 ( 0.115 0.115 0.000) 0.163 2.486 ( -5.604 -5.604 0.000) 7.925 2.545 ( -0.983 -0.983 0.000) 1.390 2.593 ( 5.818 5.818 -0.000) 8.228 2.595 ( 3.256 3.256 0.000) 4.605 2.650 ( -0.044 -0.044 0.000) 0.062 2.788 ( 0.706 0.706 0.000) 0.999 3.022 ( 0.046 0.046 0.000) 0.065 3.195 ( 0.734 0.734 0.000) 1.037 3.225 ( -3.992 -3.992 0.000) 5.646 3.257 ( -2.043 -2.043 0.000) 2.889 3.324 ( -2.017 -2.017 0.000) 2.852 3.325 ( 0.583 0.583 0.000) 0.825 3.479 ( 0.599 0.599 0.000) 0.847 3.549 ( 1.516 1.516 0.000) 2.144 3.640 ( -0.260 -0.260 -0.000) 0.368 3.681 ( -1.745 -1.745 0.000) 2.468 3.767 ( -3.348 -3.348 0.000) 4.735 3.806 ( -2.142 -2.142 -0.000) 3.030 3.837 ( -2.043 -2.043 0.000) 2.889 3.925 ( -0.220 -0.220 0.000) 0.311 3.942 ( 0.817 0.817 0.000) 1.155 4.038 ( 1.627 1.627 0.000) 2.300 4.082 ( -0.331 -0.331 0.000) 0.468 4.094 ( 1.318 1.318 0.000) 1.864 4.312 ( -0.152 -0.152 -0.000) 0.215 5.010 ( 1.647 1.647 -0.000) 2.329 5.094 ( 1.232 1.232 0.000) 1.743 5.119 ( 1.721 1.721 0.000) 2.435 5.474 ( -2.749 -2.749 -0.000) 3.887 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 12.506 6.296 8.803) 16.538 1.094 ( 12.953 13.353 6.167) 19.598 1.646 ( -5.610 -2.702 3.148) 6.978 1.736 ( 4.627 0.138 3.972) 6.100 1.806 ( 10.085 6.035 0.631) 11.769 1.897 ( -1.572 1.271 0.199) 2.031 2.005 ( -3.805 -0.453 -1.900) 4.277 2.060 ( -0.871 -1.582 1.762) 2.523 2.138 ( -0.646 -0.298 2.397) 2.501 2.162 ( -1.458 -0.055 4.948) 5.159 2.195 ( -4.093 -1.109 1.595) 4.531 2.265 ( -1.647 -0.958 1.623) 2.503 2.368 ( -0.718 1.382 -1.065) 1.887 2.397 ( 1.533 0.499 -0.387) 1.658 2.489 ( 0.861 -0.846 0.095) 1.210 2.623 ( 0.635 -1.628 -0.908) 1.969 2.702 ( 3.234 0.160 -1.725) 3.669 2.752 ( 5.056 1.630 1.463) 5.510 2.805 ( 2.091 1.730 -0.718) 2.807 3.006 ( -1.670 -2.644 -6.485) 7.200 3.067 ( -0.554 -0.892 -2.462) 2.676 3.180 ( 1.212 -2.807 -1.935) 3.618 3.207 ( -1.633 0.165 -1.469) 2.202 3.264 ( -3.363 -0.512 -2.227) 4.066 3.312 ( -2.719 -1.229 -1.034) 3.158 3.390 ( -2.204 -2.018 -7.090) 7.694 3.423 ( -0.828 -1.626 -8.352) 8.549 3.514 ( -2.316 -1.358 -4.080) 4.884 3.617 ( 0.866 -4.027 -4.042) 5.772 3.697 ( -1.560 -6.327 -3.757) 7.522 3.840 ( -0.898 1.616 6.069) 6.344 3.874 ( 1.523 0.950 5.989) 6.253 4.009 ( -0.374 1.972 2.330) 3.075 4.028 ( 0.596 0.011 4.920) 4.956 4.071 ( -1.504 1.948 2.918) 3.817 4.120 ( 0.538 3.203 3.997) 5.150 4.187 ( 2.208 -0.667 2.927) 3.726 4.315 ( -2.313 -0.949 1.875) 3.125 5.017 ( -0.317 4.409 -0.198) 4.425 5.106 ( -0.686 1.532 -0.103) 1.682 5.159 ( 1.995 1.403 -0.198) 2.447 5.351 ( -1.965 -1.779 -4.097) 4.879 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.00 -0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 1.441 3.698 -1.585) 4.274 1.364 ( -0.876 4.226 -2.977) 5.243 1.562 ( 0.525 6.473 1.312) 6.626 1.637 ( -0.286 3.131 2.119) 3.791 1.782 ( -2.367 -1.822 4.190) 5.146 1.957 ( -3.411 -3.985 3.928) 6.553 2.022 ( -2.662 -2.800 2.091) 4.393 2.139 ( 0.510 -0.055 2.000) 2.064 2.185 ( 2.410 -0.362 5.392) 5.918 2.206 ( -3.638 1.184 2.848) 4.770 2.245 ( -2.606 1.517 2.904) 4.186 2.297 ( -1.658 3.413 2.062) 4.318 2.413 ( -0.449 2.421 -0.678) 2.554 2.508 ( 1.382 -1.731 -4.582) 5.089 2.550 ( 4.046 -0.042 -2.857) 4.953 2.571 ( 3.553 0.487 -3.586) 5.071 2.638 ( 0.546 0.494 -6.662) 6.703 2.752 ( 1.224 -1.299 -0.979) 2.036 2.842 ( 2.717 -0.607 2.873) 4.000 2.915 ( -0.299 1.672 -7.468) 7.659 2.962 ( -0.588 -1.504 -3.710) 4.046 3.010 ( -0.200 -1.188 -2.971) 3.206 3.185 ( 0.385 0.176 -0.950) 1.040 3.219 ( 2.245 -1.367 0.472) 2.670 3.234 ( 4.429 -0.983 -0.839) 4.614 3.286 ( 1.376 0.120 -0.357) 1.426 3.374 ( 0.518 -4.349 1.645) 4.679 3.485 ( -0.864 -8.309 0.231) 8.357 3.518 ( -1.318 -4.154 -3.570) 5.634 3.638 ( 1.595 -5.997 -1.720) 6.439 3.917 ( -1.167 5.240 2.688) 6.003 3.960 ( -2.267 4.002 -0.153) 4.602 4.024 ( 0.484 1.543 3.298) 3.674 4.099 ( -0.500 1.909 0.586) 2.058 4.139 ( 1.579 -0.435 1.503) 2.223 4.179 ( -1.691 2.920 2.528) 4.217 4.270 ( -2.902 0.279 -0.005) 2.915 4.322 ( 2.978 -3.455 3.439) 5.713 5.000 ( -1.394 5.278 0.502) 5.482 5.072 ( -3.204 1.563 1.361) 3.816 5.177 ( 0.855 0.775 -1.215) 1.676 5.257 ( -1.496 -0.875 -1.103) 2.055 ======================= Grid point 8 (7/36) ======================= q-point: ( 0.00 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -7.930 7.930 -12.666) 16.917 1.007 ( -10.252 10.252 -11.173) 18.305 1.655 ( -5.636 5.636 -7.136) 10.698 1.770 ( 3.979 -3.979 4.146) 6.990 1.835 ( -2.812 2.812 -10.684) 11.400 1.949 ( 1.664 -1.664 4.646) 5.208 2.058 ( 3.038 -3.038 -0.854) 4.380 2.062 ( 2.635 -2.635 5.129) 6.339 2.174 ( -4.344 4.344 -0.539) 6.167 2.206 ( -3.233 3.233 -2.987) 5.461 2.232 ( 1.108 -1.108 -0.752) 1.738 2.303 ( -1.228 1.228 -0.598) 1.837 2.376 ( 1.187 -1.187 5.265) 5.526 2.402 ( 0.311 -0.311 0.592) 0.737 2.494 ( -0.186 0.186 -2.536) 2.549 2.518 ( -1.633 1.633 -0.093) 2.311 2.668 ( -1.300 1.300 -4.029) 4.429 2.728 ( -0.493 0.493 -0.019) 0.697 2.762 ( -1.250 1.250 -2.986) 3.470 2.880 ( 2.965 -2.965 5.770) 7.133 3.059 ( 1.274 -1.274 0.173) 1.810 3.075 ( -1.510 1.510 1.256) 2.478 3.275 ( 0.174 -0.174 3.911) 3.918 3.280 ( 5.059 -5.059 4.225) 8.309 3.321 ( 3.209 -3.209 1.028) 4.653 3.422 ( 2.296 -2.296 -2.186) 3.915 3.449 ( 3.629 -3.629 -0.881) 5.208 3.471 ( 1.508 -1.508 5.529) 5.926 3.511 ( 5.560 -5.560 2.161) 8.155 3.698 ( 3.537 -3.537 1.876) 5.342 3.891 ( -2.193 2.193 -1.607) 3.493 3.910 ( -1.640 1.640 -0.359) 2.347 4.033 ( -2.828 2.828 -0.706) 4.061 4.071 ( 0.299 -0.299 -1.291) 1.359 4.136 ( -1.912 1.912 -2.076) 3.409 4.180 ( -2.077 2.077 0.591) 2.996 4.181 ( -0.111 0.111 -2.893) 2.897 4.446 ( 5.203 -5.203 -1.198) 7.456 4.975 ( -2.635 2.635 1.112) 3.889 5.055 ( -2.448 2.448 2.954) 4.551 5.149 ( -0.619 0.619 -1.346) 1.606 5.237 ( -2.288 2.288 2.991) 4.406 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 10.659 10.659 0.000) 15.075 1.352 ( 12.787 12.787 0.000) 18.084 1.452 ( -8.160 -8.160 0.000) 11.541 1.696 ( -1.663 -1.663 -0.000) 2.352 1.948 ( 0.382 0.382 0.000) 0.540 1.963 ( 1.454 1.454 0.000) 2.057 1.979 ( 5.161 5.161 0.000) 7.299 2.035 ( -2.087 -2.087 0.000) 2.952 2.070 ( -5.350 -5.350 0.000) 7.566 2.088 ( -1.870 -1.870 0.000) 2.645 2.193 ( 6.193 6.193 0.000) 8.758 2.229 ( 0.426 0.426 0.000) 0.603 2.427 ( -0.058 -0.058 0.000) 0.082 2.447 ( 4.290 4.290 -0.000) 6.067 2.464 ( 1.396 1.396 0.000) 1.974 2.571 ( -3.116 -3.116 0.000) 4.406 2.691 ( -2.689 -2.689 0.000) 3.803 2.756 ( -1.334 -1.334 -0.000) 1.887 2.864 ( 3.184 3.184 0.000) 4.502 2.926 ( -3.564 -3.564 0.000) 5.040 3.090 ( -0.614 -0.614 0.000) 0.868 3.138 ( -2.127 -2.127 0.000) 3.008 3.183 ( -1.028 -1.028 0.000) 1.454 3.237 ( -2.371 -2.371 0.000) 3.354 3.382 ( 2.812 2.812 0.000) 3.977 3.548 ( 1.516 1.516 0.000) 2.143 3.552 ( -3.452 -3.452 0.000) 4.883 3.605 ( 1.268 1.268 0.000) 1.793 3.655 ( -0.940 -0.940 0.000) 1.329 3.671 ( 0.905 0.905 0.000) 1.280 3.686 ( -2.873 -2.873 0.000) 4.063 3.734 ( -1.853 -1.853 0.000) 2.620 3.920 ( -0.185 -0.185 0.000) 0.262 3.933 ( -0.637 -0.637 0.000) 0.900 4.118 ( 1.181 1.181 0.000) 1.670 4.122 ( 1.009 1.009 0.000) 1.427 4.184 ( 2.874 2.874 0.000) 4.064 4.280 ( -1.430 -1.430 -0.000) 2.022 5.084 ( 1.588 1.588 0.000) 2.245 5.124 ( -0.104 -0.104 -0.000) 0.147 5.213 ( 2.544 2.544 -0.000) 3.598 5.337 ( -3.305 -3.305 0.000) 4.673 ======================= Grid point 11 (9/36) ======================= q-point: ( 0.00 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.654 -0.654 4.125) 4.228 1.337 ( 1.173 -1.173 4.670) 4.956 1.599 ( -1.568 1.568 2.926) 3.672 1.622 ( -1.031 1.031 4.443) 4.676 1.860 ( -5.051 5.051 -3.642) 8.018 1.915 ( -3.610 3.610 -3.165) 6.007 1.976 ( -0.558 0.558 -0.598) 0.990 2.037 ( 0.877 -0.877 5.057) 5.207 2.085 ( 0.566 -0.566 2.784) 2.896 2.095 ( -0.194 0.194 4.154) 4.163 2.274 ( -0.756 0.756 1.187) 1.597 2.297 ( -0.366 0.366 2.655) 2.705 2.465 ( -1.974 1.974 -0.132) 2.794 2.470 ( 0.357 -0.357 0.098) 0.514 2.554 ( 3.720 -3.720 -0.180) 5.264 2.585 ( 3.369 -3.369 1.546) 5.009 2.684 ( 2.170 -2.170 0.945) 3.211 2.699 ( 2.191 -2.191 -0.223) 3.107 2.897 ( 1.074 -1.074 -3.136) 3.484 2.927 ( 2.025 -2.025 -2.292) 3.668 3.083 ( -0.187 0.187 -0.532) 0.594 3.103 ( -0.207 0.207 0.391) 0.489 3.206 ( 0.873 -0.873 -1.992) 2.343 3.222 ( 1.929 -1.929 0.556) 2.784 3.277 ( 0.000 -0.000 -9.429) 9.429 3.316 ( -0.697 0.697 -9.988) 10.037 3.402 ( -1.643 1.643 -10.031) 10.296 3.460 ( 1.508 -1.508 -4.827) 5.277 3.562 ( 0.029 -0.029 -4.648) 4.648 3.612 ( 2.259 -2.259 -4.144) 5.233 3.875 ( -1.029 1.029 9.338) 9.450 3.898 ( 0.536 -0.536 9.034) 9.066 3.996 ( -2.011 2.011 4.532) 5.350 4.054 ( 1.933 -1.933 4.181) 4.996 4.092 ( -1.000 1.000 0.673) 1.566 4.165 ( 0.332 -0.332 3.915) 3.943 4.218 ( -1.997 1.997 0.307) 2.841 4.271 ( -0.445 0.445 1.550) 1.673 5.088 ( -2.457 2.457 0.571) 3.522 5.093 ( -2.632 2.632 0.619) 3.773 5.237 ( -0.218 0.218 -2.323) 2.344 5.260 ( 0.333 -0.333 -1.207) 1.296 ======================= Grid point 27 (10/36) ======================= q-point: ( 0.10 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -18.513 -0.000 0.000) 18.513 0.425 ( -19.061 -0.000 0.000) 19.061 0.841 ( -38.338 -0.000 0.000) 38.338 1.802 ( 5.541 0.000 -0.000) 5.541 1.918 ( 5.457 0.000 -0.000) 5.457 2.043 ( 6.627 0.000 -0.000) 6.627 2.055 ( 2.820 0.000 -0.000) 2.820 2.070 ( 2.467 0.000 -0.000) 2.467 2.099 ( 1.230 0.000 -0.000) 1.230 2.196 ( 1.650 0.000 -0.000) 1.650 2.228 ( -0.879 -0.000 0.000) 0.879 2.276 ( -6.657 -0.000 0.000) 6.657 2.309 ( -2.102 -0.000 0.000) 2.102 2.507 ( -11.407 -0.000 0.000) 11.407 2.534 ( 5.209 0.000 -0.000) 5.209 2.549 ( 2.586 0.000 -0.000) 2.586 2.620 ( 4.246 0.000 -0.000) 4.246 2.646 ( -2.479 -0.000 0.000) 2.479 2.760 ( 0.127 0.000 -0.000) 0.127 3.027 ( -3.263 -0.000 0.000) 3.263 3.189 ( -1.423 -0.000 0.000) 1.423 3.253 ( 1.533 0.000 -0.000) 1.533 3.287 ( 3.393 0.000 -0.000) 3.393 3.325 ( 0.918 0.000 -0.000) 0.918 3.350 ( 1.676 0.000 -0.000) 1.676 3.480 ( 0.181 0.000 -0.000) 0.181 3.511 ( -1.802 -0.000 0.000) 1.802 3.653 ( 1.538 0.000 -0.000) 1.538 3.706 ( 1.644 0.000 -0.000) 1.644 3.833 ( 2.151 0.000 -0.000) 2.151 3.836 ( 2.147 0.000 -0.000) 2.147 3.839 ( -3.066 -0.000 0.000) 3.066 3.934 ( -2.451 -0.000 0.000) 2.451 3.957 ( 2.255 0.000 -0.000) 2.255 4.016 ( 0.023 0.000 -0.000) 0.023 4.032 ( 2.046 0.000 -0.000) 2.046 4.127 ( -0.822 -0.000 0.000) 0.822 4.301 ( 0.423 0.000 -0.000) 0.423 4.969 ( 0.142 0.000 -0.000) 0.142 5.084 ( -2.219 -0.000 0.000) 2.219 5.090 ( -0.607 -0.000 0.000) 0.607 5.508 ( 2.702 0.000 -0.000) 2.702 ======================= Grid point 28 (11/36) ======================= q-point: ( 0.10 0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 -0.000 17.752) 17.752 0.376 ( 0.000 -0.000 17.752) 17.752 0.765 ( 0.000 -0.000 35.501) 35.501 1.952 ( 0.000 -0.000 7.601) 7.601 2.025 ( -0.000 0.000 -4.272) 4.272 2.045 ( -0.000 0.000 -3.876) 3.876 2.045 ( -0.000 0.000 -3.876) 3.876 2.106 ( 0.000 -0.000 2.341) 2.341 2.106 ( 0.000 -0.000 2.341) 2.341 2.134 ( -0.000 0.000 -6.753) 6.753 2.251 ( -0.000 0.000 -1.615) 1.615 2.292 ( 0.000 -0.000 3.308) 3.308 2.292 ( 0.000 -0.000 3.308) 3.308 2.312 ( 0.000 -0.000 3.546) 3.546 2.550 ( -0.000 0.000 -0.103) 0.103 2.631 ( -0.000 0.000 -6.140) 6.140 2.631 ( -0.000 0.000 -6.140) 6.140 2.658 ( 0.000 -0.000 3.486) 3.486 2.688 ( 0.000 -0.000 3.960) 3.960 2.987 ( 0.000 -0.000 0.751) 0.751 3.085 ( -0.000 0.000 -5.047) 5.047 3.085 ( -0.000 0.000 -5.047) 5.047 3.370 ( 0.000 -0.000 0.523) 0.523 3.408 ( -0.000 0.000 -5.489) 5.489 3.415 ( 0.000 -0.000 2.340) 2.340 3.415 ( 0.000 -0.000 2.340) 2.340 3.638 ( -0.000 0.000 -5.339) 5.339 3.648 ( -0.000 0.000 -6.441) 6.441 3.783 ( -0.000 0.000 -0.828) 0.828 3.783 ( -0.000 0.000 -0.828) 0.828 3.823 ( -0.000 0.000 -0.824) 0.824 3.889 ( 0.000 -0.000 1.232) 1.232 4.023 ( 0.000 -0.000 2.655) 2.655 4.023 ( 0.000 -0.000 2.655) 2.655 4.048 ( 0.000 -0.000 1.849) 1.849 4.048 ( -0.000 0.000 -0.882) 0.882 4.101 ( 0.000 -0.000 4.702) 4.702 4.756 ( -0.000 0.000 -2.542) 2.542 4.950 ( -0.000 0.000 -1.575) 1.575 4.950 ( -0.000 0.000 -1.575) 1.575 5.098 ( 0.000 -0.000 1.430) 1.430 5.098 ( 0.000 -0.000 1.430) 1.430 ======================= Grid point 29 (12/36) ======================= q-point: ( 0.10 0.30 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 8.459 -0.000 14.425) 16.722 0.921 ( 13.274 0.000 13.686) 19.066 1.574 ( 9.732 -0.000 19.068) 21.408 1.779 ( -9.159 -0.000 -3.971) 9.983 1.860 ( -2.305 -0.000 0.897) 2.473 1.987 ( -0.719 0.000 -5.761) 5.805 2.077 ( -2.155 -0.000 1.158) 2.446 2.096 ( 1.183 0.000 -4.791) 4.934 2.122 ( 4.091 0.000 -2.718) 4.911 2.162 ( 0.038 -0.000 4.050) 4.051 2.256 ( 2.088 0.000 0.008) 2.088 2.295 ( 1.101 -0.000 3.140) 3.327 2.354 ( -0.324 0.000 -7.457) 7.464 2.414 ( 1.553 0.000 -2.560) 2.994 2.476 ( -1.250 -0.000 1.933) 2.302 2.524 ( 2.894 0.000 1.951) 3.490 2.640 ( 0.598 -0.000 4.735) 4.773 2.726 ( -0.054 -0.000 1.293) 1.294 2.758 ( 1.930 0.000 2.560) 3.206 2.921 ( -5.582 -0.000 -2.809) 6.249 3.033 ( 0.022 0.000 -1.999) 1.999 3.089 ( 2.011 0.000 2.333) 3.080 3.265 ( -2.212 0.000 -4.798) 5.283 3.342 ( -4.033 -0.000 -4.298) 5.894 3.365 ( -6.428 -0.000 -1.533) 6.608 3.423 ( -1.327 -0.000 1.535) 2.029 3.446 ( -6.262 -0.000 -1.928) 6.553 3.550 ( 2.081 0.000 -3.901) 4.422 3.611 ( -5.556 -0.000 0.285) 5.564 3.785 ( 1.827 0.000 -1.647) 2.460 3.846 ( -1.483 -0.000 -0.150) 1.491 3.866 ( -1.037 -0.000 0.152) 1.048 3.987 ( 2.106 0.000 -0.559) 2.179 4.091 ( 0.483 -0.000 0.809) 0.942 4.113 ( 1.570 0.000 1.830) 2.411 4.129 ( 2.663 0.000 0.911) 2.814 4.191 ( 0.929 -0.000 2.072) 2.270 4.524 ( -8.051 -0.000 0.571) 8.071 4.925 ( 0.876 0.000 -1.324) 1.588 5.026 ( 4.391 0.000 -3.337) 5.516 5.139 ( 0.492 -0.000 1.488) 1.567 5.207 ( 5.351 0.000 -1.968) 5.701 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.10 0.50 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 1.193 -0.000 3.984) 4.159 1.308 ( -3.215 -0.000 0.768) 3.306 1.487 ( -0.125 0.000 -0.720) 0.731 1.601 ( 0.100 0.000 -2.134) 2.136 1.814 ( 2.273 0.000 -4.285) 4.850 1.997 ( 0.855 0.000 -4.428) 4.510 2.064 ( 2.949 0.000 -2.630) 3.952 2.126 ( 4.986 0.000 -1.859) 5.322 2.192 ( -2.692 0.000 -5.613) 6.225 2.201 ( 2.333 0.000 0.143) 2.337 2.227 ( 2.450 0.000 -4.604) 5.215 2.244 ( 1.922 0.000 -5.156) 5.503 2.386 ( 1.638 -0.000 3.282) 3.668 2.522 ( -1.542 -0.000 8.426) 8.566 2.550 ( -5.402 -0.000 0.503) 5.426 2.577 ( -3.252 -0.000 2.972) 4.405 2.637 ( -0.478 -0.000 7.626) 7.641 2.750 ( -4.673 -0.000 1.100) 4.801 2.855 ( -3.401 -0.000 -1.728) 3.815 2.901 ( 3.541 -0.000 5.004) 6.130 2.973 ( 1.940 -0.000 6.870) 7.138 3.026 ( -3.206 -0.000 0.559) 3.254 3.175 ( -1.272 -0.000 -0.288) 1.304 3.230 ( -1.021 -0.000 3.323) 3.476 3.262 ( -4.400 -0.000 0.176) 4.404 3.276 ( -3.094 -0.000 0.658) 3.163 3.433 ( 0.628 0.000 -2.058) 2.152 3.566 ( 1.880 -0.000 2.666) 3.263 3.622 ( -0.434 -0.000 -0.157) 0.462 3.762 ( 1.169 0.000 -1.071) 1.585 3.812 ( 2.383 0.000 -2.291) 3.305 3.878 ( -0.311 -0.000 0.964) 1.013 4.001 ( 1.068 0.000 -3.044) 3.226 4.070 ( -0.063 0.000 -1.371) 1.373 4.130 ( 0.349 0.000 -1.981) 2.011 4.158 ( -0.774 0.000 -1.398) 1.598 4.270 ( 3.394 0.000 -0.375) 3.415 4.366 ( -3.334 -0.000 -3.781) 5.041 4.932 ( 1.106 0.000 -0.252) 1.134 5.054 ( 3.108 0.000 -1.425) 3.419 5.166 ( -0.579 -0.000 0.906) 1.075 5.266 ( 2.061 0.000 1.293) 2.433 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.10 -0.30 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -15.450 -0.000 -6.919) 16.929 0.932 ( -14.078 -0.000 -12.280) 18.682 1.646 ( -10.214 -0.000 -3.955) 10.953 1.731 ( -7.872 -0.000 -3.179) 8.489 1.772 ( 6.085 0.000 2.970) 6.771 1.892 ( 1.708 0.000 -1.864) 2.529 2.003 ( 4.511 0.000 0.830) 4.586 2.071 ( 2.432 0.000 -3.074) 3.920 2.145 ( -0.353 0.000 -2.757) 2.779 2.159 ( -0.249 0.000 -5.275) 5.281 2.198 ( 2.314 0.000 0.567) 2.383 2.287 ( 8.342 0.000 -1.761) 8.526 2.361 ( -1.820 -0.000 1.238) 2.201 2.395 ( 3.600 0.000 0.814) 3.690 2.494 ( -3.395 -0.000 -0.450) 3.424 2.634 ( -4.342 -0.000 -0.010) 4.342 2.696 ( -1.439 -0.000 3.144) 3.457 2.727 ( -7.825 -0.000 0.179) 7.827 2.796 ( -2.148 -0.000 -1.540) 2.643 3.027 ( 1.225 -0.000 10.961) 11.029 3.106 ( -1.475 -0.000 1.411) 2.041 3.149 ( 0.632 -0.000 2.425) 2.506 3.245 ( 2.947 0.000 -0.839) 3.064 3.278 ( 1.382 -0.000 3.209) 3.494 3.309 ( 2.776 -0.000 4.702) 5.460 3.405 ( 3.119 -0.000 8.356) 8.919 3.462 ( 1.171 -0.000 5.135) 5.267 3.548 ( 0.082 0.000 -2.149) 2.151 3.668 ( -0.122 -0.000 3.460) 3.462 3.779 ( 1.852 0.000 -0.798) 2.016 3.813 ( 0.016 0.000 -1.653) 1.653 3.884 ( -0.592 -0.000 -0.012) 0.592 3.960 ( 4.306 0.000 -3.441) 5.512 4.026 ( -1.350 0.000 -3.331) 3.594 4.044 ( 0.156 0.000 -4.454) 4.457 4.084 ( -0.310 0.000 -4.330) 4.341 4.194 ( -1.834 0.000 -3.330) 3.802 4.329 ( 3.134 0.000 -3.679) 4.833 4.953 ( 0.529 0.000 0.486) 0.718 5.086 ( 0.845 0.000 0.092) 0.850 5.144 ( -2.187 -0.000 -0.141) 2.192 5.371 ( 1.746 -0.000 4.713) 5.026 ======================= Grid point 33 (15/36) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 9.925 9.925 12.017) 18.477 0.804 ( 14.170 14.170 7.495) 21.395 1.286 ( 19.205 19.205 17.109) 32.099 1.793 ( -5.365 -5.365 2.999) 8.158 1.837 ( -3.118 -3.118 -2.640) 5.139 1.950 ( -2.449 -2.449 -0.074) 3.464 2.077 ( -1.914 -1.914 2.484) 3.674 2.100 ( -1.854 -1.854 -3.242) 4.169 2.157 ( -1.388 -1.388 0.821) 2.127 2.157 ( 1.594 1.594 2.522) 3.382 2.213 ( 1.401 1.401 2.208) 2.967 2.251 ( 1.616 1.616 -2.383) 3.302 2.380 ( -0.775 -0.775 2.884) 3.085 2.468 ( -4.973 -4.973 -2.033) 7.320 2.506 ( -1.095 -1.095 -2.660) 3.078 2.565 ( 5.178 5.178 -2.481) 7.732 2.615 ( 2.856 2.856 1.566) 4.332 2.694 ( 0.256 0.256 3.293) 3.313 2.771 ( 1.723 1.723 -1.854) 3.061 3.022 ( -0.212 -0.212 -1.939) 1.962 3.076 ( 0.168 0.168 -6.462) 6.467 3.147 ( 1.326 1.326 -5.598) 5.904 3.270 ( -3.767 -3.767 1.923) 5.665 3.355 ( -1.591 -1.591 0.828) 2.398 3.379 ( -3.281 -3.281 0.845) 4.716 3.412 ( -0.929 -0.929 -4.548) 4.735 3.463 ( -4.114 -4.114 -3.636) 6.861 3.588 ( -2.124 -2.124 -4.949) 5.789 3.593 ( -1.656 -1.656 -5.485) 5.964 3.756 ( -3.350 -3.350 -3.799) 6.073 3.842 ( 0.922 0.922 2.866) 3.149 3.860 ( -0.536 -0.536 4.518) 4.581 3.995 ( 1.819 1.819 2.804) 3.805 4.010 ( 0.134 0.134 4.119) 4.123 4.082 ( 1.689 1.689 3.402) 4.156 4.113 ( 0.644 0.644 2.199) 2.380 4.150 ( 0.088 0.088 3.636) 3.638 4.371 ( -3.331 -3.331 4.787) 6.716 4.999 ( 2.028 2.028 -0.964) 3.025 5.090 ( 1.375 1.375 -0.560) 2.024 5.127 ( 1.277 1.277 0.709) 1.941 5.362 ( 1.150 1.150 -7.934) 8.099 ======================= Grid point 34 (16/36) ======================= q-point: ( 0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 8.816 6.441 8.864) 14.064 1.254 ( 10.377 6.436 7.744) 14.459 1.621 ( -6.266 4.267 -4.572) 8.853 1.711 ( -2.511 0.254 -2.589) 3.616 1.881 ( -5.403 -0.423 -3.743) 6.587 1.964 ( -0.286 -1.719 3.006) 3.475 2.039 ( 9.124 2.305 10.742) 14.281 2.074 ( 2.487 -3.908 -0.855) 4.711 2.166 ( -3.987 -0.721 0.619) 4.098 2.257 ( 2.181 2.133 4.617) 5.534 2.287 ( 0.368 1.610 1.604) 2.302 2.303 ( -0.950 0.043 0.986) 1.369 2.369 ( 3.103 0.960 1.091) 3.426 2.391 ( 1.226 -0.476 1.914) 2.322 2.503 ( 1.462 0.634 1.940) 2.511 2.558 ( 0.514 -0.539 -4.266) 4.330 2.659 ( -1.208 0.423 -3.301) 3.540 2.748 ( -0.818 1.620 -1.930) 2.649 2.794 ( 2.083 0.439 1.269) 2.478 2.868 ( 2.850 -0.938 -1.017) 3.168 3.006 ( -2.636 -0.753 -5.431) 6.083 3.090 ( -3.286 -0.400 -6.284) 7.102 3.169 ( -1.633 -2.127 -1.551) 3.098 3.225 ( -3.308 0.008 -0.960) 3.445 3.260 ( -4.290 0.078 -1.368) 4.503 3.287 ( -3.362 -0.226 -1.850) 3.844 3.382 ( -0.795 -3.674 2.173) 4.342 3.481 ( 0.989 -6.959 -0.996) 7.099 3.523 ( 1.539 -5.138 -3.340) 6.318 3.635 ( -1.984 -7.831 -1.667) 8.248 3.926 ( 0.630 4.909 2.293) 5.455 3.947 ( 2.123 3.507 0.824) 4.181 4.043 ( -0.869 1.778 0.998) 2.216 4.091 ( 0.955 1.107 1.584) 2.155 4.135 ( -1.391 0.187 1.884) 2.350 4.188 ( 0.717 3.185 1.837) 3.746 4.247 ( 3.111 -0.561 2.113) 3.802 4.350 ( -3.577 -3.050 0.719) 4.756 5.010 ( 0.578 5.134 -0.431) 5.184 5.098 ( 0.871 1.597 -0.815) 1.994 5.159 ( 0.506 0.643 0.376) 0.900 5.270 ( 0.469 -0.949 -2.655) 2.858 ======================= Grid point 37 (17/36) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 7.387 14.276 0.000) 16.074 1.027 ( 16.203 13.712 -0.000) 21.227 1.599 ( -5.084 -7.217 -0.000) 8.828 1.657 ( 4.927 20.003 0.000) 20.601 1.837 ( 0.329 2.442 0.000) 2.464 1.929 ( 1.862 1.099 -0.000) 2.162 1.970 ( 1.057 -4.109 -0.000) 4.243 2.061 ( -0.161 -3.901 -0.000) 3.904 2.102 ( 0.443 -0.690 -0.000) 0.820 2.116 ( 0.177 -2.106 -0.000) 2.113 2.187 ( -3.445 -8.342 -0.000) 9.025 2.248 ( -0.706 -1.598 -0.000) 1.747 2.382 ( 0.547 -3.302 -0.000) 3.347 2.405 ( 0.667 6.013 0.000) 6.049 2.483 ( -0.210 -2.364 -0.000) 2.373 2.628 ( -1.573 0.504 0.000) 1.652 2.720 ( -0.419 3.813 0.000) 3.836 2.735 ( 1.782 5.375 0.000) 5.663 2.809 ( 1.715 3.958 0.000) 4.313 3.026 ( -4.242 -0.255 0.000) 4.250 3.134 ( -3.163 -2.798 0.000) 4.223 3.185 ( -2.356 -2.389 -0.000) 3.355 3.259 ( -4.502 0.781 0.000) 4.569 3.291 ( 2.562 -1.495 -0.000) 2.966 3.303 ( -1.300 0.111 0.000) 1.305 3.509 ( 2.301 1.716 -0.000) 2.870 3.580 ( 1.078 1.436 0.000) 1.795 3.609 ( 0.804 -2.453 -0.000) 2.582 3.670 ( -2.559 0.122 0.000) 2.561 3.693 ( -4.059 -3.947 0.000) 5.662 3.754 ( -2.810 -3.139 -0.000) 4.213 3.783 ( -2.691 -2.530 0.000) 3.694 3.933 ( -0.739 1.610 0.000) 1.771 3.961 ( -0.761 0.644 0.000) 0.997 4.044 ( 3.762 -1.032 -0.000) 3.901 4.068 ( 3.846 0.502 -0.000) 3.879 4.155 ( 0.329 2.400 0.000) 2.422 4.293 ( 0.163 -1.547 -0.000) 1.556 5.019 ( 4.065 -0.667 -0.000) 4.120 5.107 ( 1.416 -1.036 -0.000) 1.755 5.162 ( 1.866 2.594 0.000) 3.195 5.402 ( -2.479 -3.907 -0.000) 4.628 ======================= Grid point 38 (18/36) ======================= q-point: ( 0.10 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 9.382 9.382 6.983) 14.993 1.361 ( 8.901 8.901 1.451) 12.671 1.541 ( -4.467 -4.467 6.842) 9.312 1.723 ( -2.207 -2.207 1.743) 3.575 1.931 ( 0.649 0.649 -1.260) 1.559 1.973 ( 0.995 0.995 1.018) 1.737 2.000 ( 3.743 3.743 1.474) 5.495 2.005 ( -1.705 -1.705 -3.037) 3.878 2.073 ( -4.476 -4.476 1.234) 6.450 2.142 ( -2.196 -2.196 5.407) 6.236 2.242 ( 5.887 5.887 4.469) 9.449 2.252 ( 0.532 0.532 2.270) 2.391 2.414 ( 0.665 0.665 -0.952) 1.339 2.436 ( 4.295 4.295 -0.974) 6.152 2.483 ( 2.080 2.080 1.775) 3.435 2.571 ( -2.820 -2.820 -0.251) 3.995 2.669 ( -2.368 -2.368 -1.626) 3.723 2.774 ( -1.119 -1.119 1.500) 2.180 2.863 ( 2.566 2.566 -1.080) 3.786 2.925 ( -3.396 -3.396 -1.999) 5.202 3.074 ( 0.285 0.285 -4.122) 4.142 3.122 ( -0.154 -0.154 2.147) 2.158 3.172 ( -1.980 -1.980 -0.370) 2.824 3.259 ( -2.824 -2.824 0.512) 4.026 3.287 ( 0.942 0.942 -8.648) 8.750 3.337 ( -2.065 -2.065 -8.989) 9.451 3.408 ( -0.008 -0.008 -9.081) 9.081 3.500 ( -3.338 -3.338 -5.955) 7.599 3.547 ( 0.634 0.634 -6.144) 6.209 3.607 ( -1.980 -1.980 -5.589) 6.251 3.864 ( 0.952 0.952 9.503) 9.598 3.895 ( 0.604 0.604 8.430) 8.473 4.022 ( -0.278 -0.278 5.186) 5.201 4.027 ( 0.126 0.126 5.601) 5.604 4.112 ( 0.710 0.710 -0.083) 1.007 4.145 ( -0.270 -0.270 2.337) 2.368 4.214 ( 2.667 2.667 2.359) 4.449 4.292 ( -1.303 -1.303 0.978) 2.086 5.089 ( 1.829 1.829 0.564) 2.648 5.128 ( 0.119 0.119 0.295) 0.340 5.198 ( 2.070 2.070 -1.229) 3.175 5.302 ( -2.575 -2.575 -2.934) 4.677 ======================= Grid point 39 (19/36) ======================= q-point: ( 0.10 -0.70 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -1.461 1.461 -0.993) 2.293 1.411 ( -0.002 0.002 1.683) 1.683 1.677 ( -2.726 2.726 3.551) 5.241 1.719 ( -2.983 2.983 1.226) 4.393 1.806 ( -3.227 3.227 1.626) 4.844 1.886 ( -1.381 1.381 1.400) 2.403 1.963 ( 1.859 -1.859 -0.941) 2.793 2.075 ( 5.669 -5.669 -0.651) 8.044 2.212 ( -1.565 1.565 6.945) 7.289 2.226 ( -0.979 0.979 7.207) 7.339 2.283 ( -2.100 2.100 -0.893) 3.101 2.346 ( -0.156 0.156 1.193) 1.213 2.467 ( 0.364 -0.364 -0.715) 0.881 2.478 ( -1.320 1.320 1.559) 2.433 2.539 ( 0.682 -0.682 -2.427) 2.612 2.584 ( 1.175 -1.175 -3.518) 3.890 2.672 ( -0.145 0.145 -3.286) 3.292 2.675 ( 1.354 -1.354 -0.554) 1.994 2.847 ( 0.854 -0.854 1.167) 1.679 2.894 ( 2.628 -2.628 3.186) 4.896 2.963 ( -2.079 2.079 -11.546) 11.914 3.001 ( -0.779 0.779 -6.202) 6.300 3.167 ( 0.405 -0.405 0.066) 0.577 3.197 ( -0.352 0.352 -0.620) 0.795 3.220 ( 2.647 -2.647 1.555) 4.053 3.275 ( 0.857 -0.857 2.524) 2.800 3.298 ( 1.064 -1.064 -0.759) 1.685 3.352 ( 3.163 -3.163 -4.288) 6.196 3.469 ( 0.194 -0.194 -3.708) 3.718 3.533 ( 3.696 -3.696 -2.768) 5.915 3.999 ( -2.256 2.256 2.538) 4.077 4.028 ( -1.114 1.114 2.552) 2.999 4.058 ( -2.991 2.991 1.904) 4.639 4.109 ( 0.507 -0.507 1.167) 1.370 4.126 ( 1.060 -1.060 1.604) 2.195 4.209 ( 1.801 -1.801 0.763) 2.659 4.273 ( -0.494 0.494 3.158) 3.235 4.290 ( -1.058 1.058 0.033) 1.496 5.108 ( -3.328 3.328 0.687) 4.757 5.110 ( -2.207 2.207 1.421) 3.430 5.186 ( 0.282 -0.282 -2.118) 2.155 5.232 ( 1.111 -1.111 -1.059) 1.895 ======================= Grid point 42 (20/36) ======================= q-point: ( 0.10 -0.10 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -9.626 -8.114 0.000) 12.590 1.271 ( 8.114 9.626 0.000) 12.590 1.572 ( -8.157 -10.349 -0.000) 13.177 1.572 ( 10.349 8.157 -0.000) 13.177 1.929 ( 1.689 -1.801 -0.000) 2.469 1.929 ( 1.801 -1.689 -0.000) 2.469 1.980 ( 2.141 -3.189 -0.000) 3.841 1.980 ( 3.189 -2.141 -0.000) 3.841 2.056 ( -0.854 -0.127 0.000) 0.863 2.056 ( 0.127 0.854 0.000) 0.863 2.260 ( -1.608 -3.323 -0.000) 3.692 2.260 ( 3.323 1.608 -0.000) 3.692 2.468 ( -3.088 -4.444 -0.000) 5.412 2.468 ( 4.444 3.088 -0.000) 5.412 2.561 ( -5.922 1.219 0.000) 6.046 2.561 ( -1.219 5.922 0.000) 6.046 2.687 ( -7.641 -2.270 0.000) 7.972 2.687 ( 2.270 7.641 0.000) 7.972 2.931 ( -3.914 1.727 0.000) 4.278 2.931 ( -1.727 3.914 0.000) 4.278 3.096 ( -1.584 -2.400 -0.000) 2.875 3.096 ( 2.400 1.584 -0.000) 2.875 3.212 ( -2.910 0.595 0.000) 2.970 3.212 ( -0.595 2.910 0.000) 2.970 3.444 ( -3.326 -5.108 0.000) 6.095 3.444 ( 5.108 3.326 0.000) 6.095 3.611 ( -1.924 -1.083 0.000) 2.208 3.611 ( 1.083 1.924 0.000) 2.208 3.626 ( 1.396 -1.481 0.000) 2.035 3.626 ( 1.481 -1.396 0.000) 2.035 3.697 ( -0.092 -0.532 0.000) 0.540 3.697 ( 0.532 0.092 0.000) 0.540 3.953 ( -2.742 2.598 0.000) 3.778 3.953 ( -2.598 2.742 0.000) 3.778 4.103 ( 2.082 -2.854 -0.000) 3.533 4.103 ( 2.854 -2.082 -0.000) 3.533 4.236 ( -1.038 -2.116 0.000) 2.357 4.236 ( 2.116 1.038 0.000) 2.357 5.084 ( 1.260 -3.673 -0.000) 3.883 5.084 ( 3.673 -1.260 -0.000) 3.883 5.269 ( -2.625 -2.963 -0.000) 3.959 5.269 ( 2.963 2.625 -0.000) 3.959 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.10 -0.30 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 3.882 10.426 -6.423) 12.846 1.346 ( 8.854 9.929 -3.539) 13.766 1.510 ( -2.305 -5.220 -4.586) 7.320 1.655 ( 1.294 -5.030 3.438) 6.228 1.794 ( 0.806 -6.140 4.533) 7.674 1.880 ( -0.184 -6.243 -1.571) 6.440 1.987 ( -1.195 -3.445 -1.390) 3.902 2.041 ( -0.874 -1.827 -5.370) 5.740 2.095 ( -0.075 -0.775 -3.497) 3.582 2.111 ( -1.083 -1.735 -3.090) 3.706 2.202 ( 4.270 -2.447 -2.540) 5.538 2.264 ( 3.516 -3.130 -1.816) 5.045 2.370 ( 3.528 9.367 -2.380) 10.288 2.516 ( -1.468 6.970 -0.712) 7.158 2.577 ( -1.507 7.154 1.020) 7.381 2.652 ( -2.989 3.862 0.800) 4.948 2.744 ( -4.084 0.761 0.727) 4.218 2.806 ( -1.855 0.899 2.840) 3.509 2.891 ( 1.988 4.203 5.858) 7.478 2.983 ( -2.822 0.916 3.644) 4.699 3.071 ( -0.298 0.942 1.941) 2.178 3.148 ( -2.973 -2.983 0.909) 4.308 3.201 ( 1.067 0.712 3.501) 3.729 3.270 ( 0.478 1.520 4.219) 4.510 3.287 ( -2.889 1.270 3.841) 4.971 3.335 ( -2.078 -1.856 7.927) 8.402 3.411 ( -2.021 -0.443 6.114) 6.454 3.496 ( -2.599 0.496 2.456) 3.610 3.598 ( -3.049 -2.221 3.059) 4.857 3.680 ( -4.379 -0.883 1.282) 4.647 3.823 ( 3.625 -0.636 -6.589) 7.547 3.894 ( 1.416 -0.620 -8.709) 8.845 3.942 ( 3.315 -3.264 -1.483) 4.883 4.062 ( 2.137 0.270 -3.605) 4.199 4.088 ( -0.371 2.393 -2.199) 3.271 4.113 ( 2.358 -0.679 -3.050) 3.915 4.223 ( -1.425 1.857 -3.992) 4.628 4.262 ( 0.080 -2.624 -1.113) 2.851 4.991 ( 4.821 -1.845 -0.268) 5.169 5.052 ( 1.724 -4.122 -0.527) 4.498 5.203 ( 1.547 1.718 1.054) 2.540 5.294 ( -1.315 -3.090 1.833) 3.826 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.10 0.50 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 5.120 -5.120 11.206) 13.341 1.245 ( 6.345 -6.345 10.646) 13.923 1.609 ( -1.038 1.038 -4.978) 5.190 1.672 ( -2.458 2.458 -4.946) 6.045 1.796 ( -1.044 1.044 -8.848) 8.970 1.881 ( -0.691 0.691 -9.748) 9.797 2.010 ( 0.366 -0.366 -4.253) 4.285 2.059 ( 5.001 -5.001 0.894) 7.128 2.171 ( 1.464 -1.464 -6.430) 6.755 2.202 ( 0.973 -0.973 -5.292) 5.468 2.221 ( -0.428 0.428 -5.542) 5.575 2.239 ( 2.824 -2.824 -2.276) 4.597 2.340 ( 4.036 -4.036 14.894) 15.950 2.527 ( -0.076 0.076 7.599) 7.600 2.584 ( -1.503 1.503 6.533) 6.870 2.611 ( -0.554 0.554 6.748) 6.794 2.721 ( -2.679 2.679 2.062) 4.313 2.781 ( -2.628 2.628 -0.795) 3.801 2.874 ( -0.630 0.630 5.043) 5.121 2.880 ( 1.594 -1.594 11.747) 11.961 3.037 ( -3.066 3.066 -2.919) 5.226 3.048 ( -3.702 3.702 0.729) 5.287 3.207 ( -1.120 1.120 -0.591) 1.691 3.236 ( 1.639 -1.639 -0.914) 2.492 3.324 ( -4.960 4.960 0.677) 7.048 3.365 ( -2.928 2.928 -3.210) 5.239 3.449 ( -4.330 4.330 -2.394) 6.576 3.480 ( -2.154 2.154 2.382) 3.867 3.503 ( -2.200 2.200 2.326) 3.885 3.671 ( -1.452 1.452 -0.744) 2.184 3.888 ( 2.799 -2.799 -2.254) 4.555 3.891 ( 2.378 -2.378 -2.132) 3.981 4.038 ( 4.083 -4.083 0.124) 5.776 4.047 ( 0.064 -0.064 -3.811) 3.812 4.132 ( 2.487 -2.487 -3.633) 5.057 4.163 ( -0.026 0.026 0.235) 0.238 4.215 ( 0.814 -0.814 0.460) 1.239 4.411 ( -4.595 4.595 -4.191) 7.732 4.957 ( 2.998 -2.998 -0.636) 4.288 4.989 ( 3.191 -3.191 -2.600) 5.208 5.183 ( 0.423 -0.423 1.832) 1.928 5.220 ( 1.453 -1.453 0.570) 2.133 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.20 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -16.427 -0.000 0.000) 16.427 0.815 ( -17.540 -0.000 0.000) 17.540 1.589 ( -29.715 -0.000 0.000) 29.715 1.658 ( 7.546 0.000 -0.000) 7.546 1.872 ( -1.059 -0.000 0.000) 1.059 1.912 ( 7.294 0.000 -0.000) 7.294 1.928 ( 2.316 0.000 -0.000) 2.316 2.054 ( 2.916 0.000 -0.000) 2.916 2.098 ( -0.613 -0.000 0.000) 0.613 2.118 ( 4.014 0.000 -0.000) 4.014 2.215 ( 3.622 0.000 -0.000) 3.622 2.264 ( 8.808 0.000 -0.000) 8.808 2.380 ( 2.560 0.000 -0.000) 2.560 2.409 ( 0.111 0.000 -0.000) 0.111 2.475 ( -1.607 -0.000 0.000) 1.607 2.641 ( -4.227 -0.000 0.000) 4.227 2.705 ( -4.979 -0.000 0.000) 4.979 2.735 ( -6.127 -0.000 0.000) 6.127 2.788 ( -4.344 -0.000 0.000) 4.344 3.091 ( -2.244 -0.000 0.000) 2.244 3.183 ( 4.679 0.000 -0.000) 4.679 3.187 ( 1.714 0.000 -0.000) 1.714 3.225 ( 1.391 0.000 -0.000) 1.391 3.352 ( -1.903 -0.000 0.000) 1.903 3.354 ( -2.153 -0.000 0.000) 2.153 3.471 ( 0.240 0.000 -0.000) 0.240 3.517 ( 0.527 0.000 -0.000) 0.527 3.623 ( 1.681 0.000 -0.000) 1.681 3.687 ( 0.445 0.000 -0.000) 0.445 3.761 ( 4.142 0.000 -0.000) 4.142 3.786 ( 3.001 0.000 -0.000) 3.001 3.857 ( 2.685 0.000 -0.000) 2.685 3.939 ( 4.064 0.000 -0.000) 4.064 3.943 ( -2.275 -0.000 0.000) 2.275 4.010 ( -2.343 -0.000 0.000) 2.343 4.014 ( -0.404 -0.000 0.000) 0.404 4.150 ( -0.837 -0.000 0.000) 0.837 4.285 ( 1.165 0.000 -0.000) 1.165 4.959 ( 0.894 0.000 -0.000) 0.894 5.087 ( 1.350 0.000 -0.000) 1.350 5.143 ( -2.936 -0.000 0.000) 2.936 5.430 ( 4.414 0.000 -0.000) 4.414 ======================= Grid point 55 (24/36) ======================= q-point: ( 0.20 0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 -0.000 17.001) 17.001 0.742 ( 0.000 -0.000 17.001) 17.001 1.459 ( 0.000 -0.000 28.764) 28.764 1.935 ( -0.000 0.000 -5.938) 5.938 1.935 ( -0.000 0.000 -5.938) 5.938 1.961 ( -0.000 0.000 -0.061) 0.061 1.983 ( -0.000 0.000 -7.052) 7.052 2.115 ( -0.000 0.000 -4.134) 4.134 2.115 ( -0.000 0.000 -4.134) 4.134 2.136 ( 0.000 -0.000 4.736) 4.736 2.241 ( 0.000 -0.000 5.234) 5.234 2.318 ( -0.000 0.000 -2.942) 2.942 2.351 ( -0.000 0.000 -2.516) 2.516 2.351 ( -0.000 0.000 -2.516) 2.516 2.497 ( 0.000 -0.000 0.077) 0.077 2.497 ( 0.000 -0.000 0.077) 0.077 2.624 ( 0.000 -0.000 6.649) 6.649 2.737 ( 0.000 -0.000 4.208) 4.208 2.738 ( 0.000 -0.000 0.912) 0.912 3.022 ( 0.000 -0.000 2.054) 2.054 3.030 ( 0.000 -0.000 0.281) 0.281 3.030 ( 0.000 -0.000 0.281) 0.281 3.281 ( -0.000 0.000 -5.733) 5.733 3.378 ( -0.000 0.000 -0.985) 0.985 3.462 ( 0.000 -0.000 2.159) 2.159 3.462 ( 0.000 -0.000 2.159) 2.159 3.478 ( -0.000 0.000 -7.172) 7.172 3.520 ( -0.000 0.000 -5.358) 5.358 3.753 ( -0.000 0.000 -1.907) 1.907 3.753 ( -0.000 0.000 -1.907) 1.907 3.851 ( 0.000 -0.000 2.121) 2.121 3.885 ( -0.000 0.000 -1.787) 1.787 3.977 ( -0.000 0.000 -5.542) 5.542 4.065 ( 0.000 -0.000 0.627) 0.627 4.065 ( 0.000 -0.000 0.627) 0.627 4.097 ( 0.000 -0.000 2.780) 2.780 4.192 ( 0.000 -0.000 3.260) 3.260 4.678 ( -0.000 0.000 -4.868) 4.868 4.915 ( -0.000 0.000 -1.588) 1.588 4.915 ( -0.000 0.000 -1.588) 1.588 5.133 ( 0.000 -0.000 1.761) 1.761 5.133 ( 0.000 -0.000 1.761) 1.761 ======================= Grid point 56 (25/36) ======================= q-point: ( 0.20 0.40 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 4.928 -0.000 13.373) 14.252 1.202 ( 9.386 0.000 12.546) 15.669 1.604 ( -8.289 -0.000 -5.293) 9.834 1.698 ( -5.776 -0.000 -7.555) 9.510 1.817 ( -1.622 0.000 -8.654) 8.805 1.923 ( 5.235 0.000 -7.966) 9.532 1.984 ( 5.632 0.000 -3.823) 6.807 2.007 ( 3.202 0.000 -3.485) 4.733 2.150 ( 3.212 0.000 -5.563) 6.423 2.187 ( -0.212 0.000 -3.921) 3.926 2.206 ( 1.132 0.000 -4.540) 4.679 2.226 ( 0.548 0.000 -6.591) 6.613 2.291 ( 4.488 -0.000 18.020) 18.570 2.523 ( 2.425 -0.000 10.305) 10.587 2.585 ( -3.757 -0.000 5.909) 7.002 2.652 ( -0.227 -0.000 8.377) 8.380 2.720 ( -4.933 -0.000 3.129) 5.842 2.821 ( 2.710 0.000 3.253) 4.234 2.861 ( 1.618 -0.000 10.402) 10.527 2.897 ( -7.723 -0.000 0.103) 7.724 3.035 ( -5.124 -0.000 2.477) 5.692 3.127 ( -3.153 -0.000 -0.226) 3.161 3.194 ( 0.732 0.000 -0.857) 1.127 3.231 ( -1.201 0.000 -2.324) 2.615 3.366 ( -4.606 -0.000 -0.166) 4.609 3.417 ( -4.762 -0.000 -0.634) 4.804 3.447 ( -4.733 -0.000 -0.557) 4.765 3.524 ( 1.373 0.000 1.273) 1.872 3.603 ( 0.506 0.000 -0.659) 0.831 3.741 ( 1.849 0.000 -2.487) 3.099 3.776 ( -0.389 0.000 -5.041) 5.056 3.875 ( 1.639 0.000 -1.631) 2.312 3.963 ( 1.819 0.000 -0.908) 2.033 4.056 ( 1.556 0.000 -3.961) 4.256 4.096 ( 3.586 0.000 -2.619) 4.440 4.160 ( 1.121 0.000 1.446) 1.830 4.216 ( -0.436 -0.000 0.036) 0.437 4.473 ( -5.735 -0.000 -4.931) 7.563 4.904 ( 1.279 0.000 -0.689) 1.453 4.962 ( 5.049 0.000 -2.238) 5.523 5.171 ( 0.061 -0.000 1.520) 1.521 5.207 ( 2.989 0.000 1.143) 3.200 ======================= Grid point 57 (26/36) ======================= q-point: ( 0.20 -0.40 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -11.330 -0.000 -6.749) 13.188 1.221 ( -13.287 -0.000 -6.595) 14.834 1.532 ( 6.591 0.000 1.240) 6.707 1.638 ( 5.765 0.000 3.701) 6.851 1.792 ( 6.265 0.000 4.488) 7.707 1.886 ( 3.306 0.000 -4.739) 5.778 2.008 ( 0.815 0.000 -3.247) 3.348 2.062 ( 7.977 0.000 -3.267) 8.621 2.097 ( -1.533 0.000 -3.079) 3.440 2.123 ( 5.531 0.000 -4.381) 7.055 2.149 ( 2.730 0.000 -2.244) 3.534 2.203 ( 4.641 0.000 -0.885) 4.725 2.333 ( -12.879 -0.000 -4.937) 13.793 2.531 ( -9.385 -0.000 0.128) 9.386 2.598 ( -6.972 -0.000 -0.827) 7.021 2.721 ( -2.671 -0.000 4.573) 5.296 2.745 ( -4.287 -0.000 3.503) 5.536 2.834 ( -0.776 -0.000 -0.374) 0.862 2.868 ( -4.421 -0.000 7.034) 8.308 3.005 ( -0.733 -0.000 5.686) 5.733 3.081 ( 0.874 -0.000 3.988) 4.083 3.175 ( 0.129 0.000 -0.930) 0.939 3.194 ( 0.637 -0.000 6.341) 6.372 3.264 ( -1.803 -0.000 3.533) 3.967 3.320 ( -0.159 -0.000 6.990) 6.992 3.366 ( -0.457 -0.000 6.898) 6.913 3.436 ( 0.445 -0.000 3.499) 3.528 3.557 ( 0.060 0.000 -3.550) 3.550 3.647 ( 1.629 0.000 2.082) 2.643 3.735 ( 2.487 0.000 -2.072) 3.237 3.789 ( 5.176 0.000 0.613) 5.212 3.862 ( 1.234 0.000 -3.398) 3.615 3.871 ( 1.498 0.000 -8.263) 8.398 4.028 ( 2.651 0.000 -4.312) 5.062 4.074 ( -1.857 -0.000 -0.900) 2.064 4.109 ( -2.974 -0.000 -2.578) 3.936 4.239 ( -1.752 0.000 -3.777) 4.164 4.267 ( 1.685 0.000 -3.113) 3.540 4.930 ( 1.572 0.000 -0.022) 1.573 5.032 ( 4.053 0.000 -0.609) 4.099 5.185 ( -1.341 -0.000 0.757) 1.540 5.308 ( 3.590 0.000 2.043) 4.131 ======================= Grid point 65 (27/36) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 6.165 6.165 6.400) 10.816 1.404 ( 4.430 4.430 1.922) 6.553 1.669 ( 0.931 0.931 4.284) 4.482 1.729 ( 0.811 0.811 -1.334) 1.759 1.905 ( -0.721 -0.721 -4.204) 4.326 1.936 ( -1.085 -1.085 0.183) 1.545 1.951 ( -1.460 -1.460 -3.185) 3.796 2.042 ( -5.289 -5.289 2.102) 7.769 2.175 ( 3.176 3.176 7.190) 8.478 2.286 ( -2.160 -2.160 5.919) 6.660 2.310 ( 0.161 0.161 2.228) 2.240 2.322 ( 1.355 1.355 -0.056) 1.917 2.420 ( 5.030 5.030 3.722) 8.028 2.421 ( 3.946 3.946 0.873) 5.648 2.522 ( 1.471 1.471 0.473) 2.133 2.552 ( -0.225 -0.225 -1.414) 1.449 2.646 ( -1.100 -1.100 -0.149) 1.563 2.745 ( -2.784 -2.784 -6.335) 7.459 2.817 ( 1.701 1.701 -0.365) 2.433 2.865 ( 0.603 0.603 1.275) 1.534 2.988 ( -0.743 -0.743 -5.346) 5.449 3.058 ( -3.026 -3.026 -9.840) 10.731 3.136 ( 0.575 0.575 0.442) 0.925 3.221 ( -2.334 -2.334 0.810) 3.398 3.238 ( 0.337 0.337 1.370) 1.450 3.274 ( -1.754 -1.754 -1.998) 3.185 3.290 ( -3.288 -3.288 -0.353) 4.663 3.380 ( -3.655 -3.655 -4.668) 6.964 3.454 ( 0.702 0.702 -2.521) 2.710 3.520 ( -2.784 -2.784 -2.074) 4.450 4.002 ( 2.306 2.306 2.112) 3.886 4.011 ( 1.979 1.979 4.000) 4.881 4.079 ( 1.617 1.617 0.077) 2.288 4.099 ( 0.129 0.129 2.113) 2.121 4.132 ( -0.996 -0.996 1.092) 1.782 4.200 ( -2.000 -2.000 1.910) 3.413 4.266 ( 1.964 1.964 2.196) 3.541 4.307 ( -0.892 -0.892 -0.100) 1.265 5.106 ( 2.904 2.904 0.863) 4.196 5.131 ( 1.102 1.102 -0.262) 1.581 5.172 ( 0.518 0.518 -0.868) 1.135 5.240 ( -1.655 -1.655 -2.158) 3.183 ======================= Grid point 68 (28/36) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 5.061 11.289 0.000) 12.372 1.306 ( 11.544 12.014 0.000) 16.661 1.442 ( -5.215 -6.498 -0.000) 8.332 1.705 ( -4.379 -5.460 -0.000) 6.999 1.856 ( 4.192 -2.440 -0.000) 4.850 1.907 ( 0.492 -1.304 -0.000) 1.394 1.935 ( 0.905 -6.256 -0.000) 6.321 1.978 ( -1.401 -8.813 -0.000) 8.924 2.062 ( -0.563 -2.134 -0.000) 2.207 2.075 ( -0.847 -1.526 -0.000) 1.745 2.167 ( 3.994 -0.189 -0.000) 3.999 2.234 ( 3.183 -2.765 -0.000) 4.216 2.347 ( 5.868 10.067 0.000) 11.653 2.510 ( -2.140 6.056 0.000) 6.423 2.589 ( -0.191 9.042 0.000) 9.044 2.654 ( -4.442 3.760 0.000) 5.820 2.744 ( -5.751 0.628 0.000) 5.785 2.841 ( -2.178 3.524 0.000) 4.143 2.946 ( 0.469 6.841 0.000) 6.857 3.024 ( -3.262 1.107 0.000) 3.445 3.088 ( -3.214 -1.273 0.000) 3.457 3.148 ( -3.115 -1.667 0.000) 3.533 3.248 ( 1.691 -0.391 -0.000) 1.736 3.277 ( -4.855 -0.054 0.000) 4.855 3.353 ( -0.184 3.708 0.000) 3.712 3.539 ( 3.053 0.125 -0.000) 3.055 3.545 ( -2.551 -4.225 -0.000) 4.936 3.587 ( 3.089 -0.903 -0.000) 3.218 3.618 ( -2.532 -1.062 0.000) 2.746 3.664 ( -1.824 -3.652 -0.000) 4.082 3.683 ( -0.151 -0.700 -0.000) 0.716 3.724 ( -1.418 -2.908 -0.000) 3.236 3.946 ( 5.487 -1.954 -0.000) 5.824 3.991 ( 0.697 0.615 -0.000) 0.929 4.061 ( 0.303 1.183 0.000) 1.221 4.068 ( -1.297 2.991 0.000) 3.260 4.185 ( 1.852 0.738 -0.000) 1.994 4.248 ( 0.032 -2.667 -0.000) 2.667 4.988 ( 4.614 -1.971 -0.000) 5.017 5.047 ( 1.760 -4.279 -0.000) 4.627 5.214 ( 1.920 2.009 0.000) 2.779 5.316 ( -1.538 -3.971 -0.000) 4.258 ======================= Grid point 78 (29/36) ======================= q-point: ( 0.20 0.60 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.291 0.291 -2.089) 2.129 1.375 ( 0.505 -0.505 -1.420) 1.590 1.542 ( 0.580 -0.580 1.080) 1.356 1.563 ( 0.439 -0.439 -2.559) 2.633 1.703 ( 1.035 -1.035 2.242) 2.678 1.742 ( 2.509 -2.509 -1.214) 3.750 1.927 ( 1.857 -1.857 -3.769) 4.594 2.020 ( 1.206 -1.206 -6.417) 6.639 2.060 ( 4.108 -4.108 -2.902) 6.494 2.066 ( 1.026 -1.026 -3.364) 3.663 2.130 ( 2.453 -2.453 -4.077) 5.353 2.161 ( 4.832 -4.832 -4.371) 8.112 2.545 ( -4.508 4.508 4.427) 7.762 2.605 ( -5.101 5.101 0.932) 7.274 2.736 ( -1.889 1.889 2.427) 3.609 2.739 ( -3.793 3.793 3.136) 6.213 2.804 ( -3.582 3.582 3.927) 6.410 2.811 ( -1.829 1.829 7.255) 7.702 2.991 ( -1.746 1.746 4.949) 5.530 3.002 ( -2.784 2.784 2.151) 4.486 3.094 ( 0.743 -0.743 3.791) 3.934 3.105 ( -1.155 1.155 1.488) 2.210 3.255 ( 0.501 -0.501 4.896) 4.947 3.255 ( -1.736 1.736 4.957) 5.531 3.338 ( -2.620 2.620 2.042) 4.230 3.340 ( -2.570 2.570 0.809) 3.724 3.433 ( -1.939 1.939 2.731) 3.871 3.520 ( -1.150 1.150 1.530) 2.233 3.552 ( 0.341 -0.341 1.780) 1.844 3.659 ( 0.958 -0.958 -1.098) 1.744 3.801 ( 2.366 -2.366 -6.339) 7.168 3.819 ( 4.089 -4.089 -4.742) 7.479 3.923 ( 0.682 -0.682 -6.406) 6.479 3.985 ( 4.920 -4.920 -5.223) 8.700 4.102 ( 1.367 -1.367 1.403) 2.389 4.151 ( -2.736 2.736 -0.908) 3.974 4.209 ( 1.549 -1.549 -0.849) 2.349 4.294 ( -3.882 3.882 -6.037) 8.160 4.948 ( 3.076 -3.076 -0.210) 4.356 4.955 ( 3.086 -3.086 -0.832) 4.443 5.220 ( 0.700 -0.700 1.565) 1.852 5.237 ( 1.229 -1.229 0.724) 1.882 ======================= Grid point 79 (30/36) ======================= q-point: ( 0.30 -0.30 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -12.078 -0.000 0.000) 12.078 1.165 ( -15.247 -0.000 0.000) 15.247 1.500 ( 6.942 0.000 -0.000) 6.942 1.771 ( 5.704 0.000 -0.000) 5.704 1.784 ( 2.270 0.000 -0.000) 2.270 1.904 ( -0.487 -0.000 0.000) 0.487 1.928 ( 7.082 0.000 -0.000) 7.082 2.005 ( 7.885 0.000 -0.000) 7.885 2.070 ( 2.182 0.000 -0.000) 2.182 2.088 ( 7.012 0.000 -0.000) 7.012 2.118 ( 2.080 0.000 -0.000) 2.080 2.195 ( 8.560 0.000 -0.000) 8.560 2.267 ( -19.928 -0.000 0.000) 19.928 2.543 ( -7.393 -0.000 0.000) 7.393 2.577 ( -9.273 -0.000 0.000) 9.273 2.755 ( -6.051 -0.000 0.000) 6.051 2.796 ( -3.710 -0.000 0.000) 3.710 2.823 ( -3.690 -0.000 0.000) 3.690 2.939 ( -7.318 -0.000 0.000) 7.318 3.099 ( 1.171 0.000 -0.000) 1.171 3.103 ( 2.084 0.000 -0.000) 2.084 3.162 ( 0.777 0.000 -0.000) 0.777 3.225 ( -1.623 -0.000 0.000) 1.623 3.368 ( -0.052 -0.000 0.000) 0.052 3.410 ( -2.015 -0.000 0.000) 2.015 3.478 ( -1.233 -0.000 0.000) 1.233 3.510 ( 0.388 0.000 -0.000) 0.388 3.570 ( 3.872 0.000 -0.000) 3.872 3.665 ( 2.108 0.000 -0.000) 2.108 3.671 ( 3.911 0.000 -0.000) 3.911 3.701 ( 4.775 0.000 -0.000) 4.775 3.803 ( 1.445 0.000 -0.000) 1.445 3.823 ( 5.792 0.000 -0.000) 5.792 3.954 ( 2.315 0.000 -0.000) 2.315 4.063 ( -3.310 -0.000 0.000) 3.310 4.094 ( -5.033 -0.000 0.000) 5.033 4.168 ( -1.863 -0.000 0.000) 1.863 4.246 ( 2.651 0.000 -0.000) 2.651 4.930 ( 1.733 0.000 -0.000) 1.733 5.026 ( 4.215 0.000 -0.000) 4.215 5.193 ( -1.594 -0.000 0.000) 1.594 5.332 ( 4.513 0.000 -0.000) 4.513 ======================= Grid point 82 (31/36) ======================= q-point: ( 0.30 0.30 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 -0.000 15.076) 15.076 1.082 ( 0.000 -0.000 15.076) 15.076 1.759 ( 0.000 -0.000 1.179) 1.179 1.778 ( -0.000 0.000 -10.117) 10.117 1.778 ( -0.000 0.000 -10.117) 10.117 1.850 ( -0.000 0.000 -5.297) 5.297 1.945 ( -0.000 0.000 -8.592) 8.592 1.945 ( -0.000 0.000 -8.592) 8.592 2.107 ( -0.000 0.000 -3.303) 3.303 2.199 ( -0.000 0.000 -8.051) 8.051 2.199 ( -0.000 0.000 -8.108) 8.108 2.199 ( 0.000 -0.000 6.632) 6.632 2.247 ( 0.000 -0.000 10.964) 10.964 2.487 ( 0.000 -0.000 13.146) 13.146 2.651 ( 0.000 -0.000 9.331) 9.331 2.651 ( 0.000 -0.000 9.331) 9.331 2.767 ( 0.000 -0.000 5.521) 5.521 2.773 ( 0.000 -0.000 3.787) 3.787 2.852 ( 0.000 -0.000 7.325) 7.325 3.028 ( -0.000 0.000 -1.946) 1.946 3.095 ( 0.000 -0.000 5.800) 5.800 3.095 ( 0.000 -0.000 5.800) 5.800 3.198 ( -0.000 0.000 -2.214) 2.214 3.257 ( -0.000 0.000 -7.043) 7.043 3.430 ( -0.000 0.000 -3.113) 3.113 3.446 ( 0.000 -0.000 0.952) 0.952 3.506 ( 0.000 -0.000 2.043) 2.043 3.506 ( 0.000 -0.000 2.043) 2.043 3.706 ( -0.000 0.000 -2.493) 2.493 3.706 ( -0.000 0.000 -2.493) 2.493 3.756 ( -0.000 0.000 -10.857) 10.857 3.814 ( -0.000 0.000 -5.130) 5.130 3.957 ( 0.000 -0.000 3.593) 3.593 4.030 ( -0.000 0.000 -4.124) 4.124 4.030 ( -0.000 0.000 -4.124) 4.124 4.152 ( 0.000 -0.000 2.309) 2.309 4.230 ( 0.000 -0.000 0.360) 0.360 4.554 ( -0.000 0.000 -6.836) 6.836 4.889 ( -0.000 0.000 -0.842) 0.842 4.889 ( -0.000 0.000 -0.842) 0.842 5.169 ( 0.000 -0.000 1.652) 1.652 5.169 ( 0.000 -0.000 1.652) 1.652 ======================= Grid point 83 (32/36) ======================= q-point: ( 0.30 0.50 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -2.248 -0.000 -0.347) 2.275 1.399 ( 5.253 0.000 3.272) 6.189 1.484 ( -9.678 -0.000 -4.387) 10.626 1.565 ( 0.486 -0.000 1.668) 1.738 1.695 ( 1.675 0.000 -0.074) 1.676 1.794 ( 3.489 0.000 -3.386) 4.862 1.901 ( 6.335 0.000 -3.186) 7.091 1.958 ( 5.532 0.000 -2.829) 6.213 2.038 ( 2.042 0.000 -7.412) 7.688 2.055 ( 2.862 0.000 -3.361) 4.415 2.086 ( 2.863 0.000 -5.514) 6.213 2.116 ( 2.652 0.000 -4.691) 5.389 2.568 ( -9.474 -0.000 4.911) 10.671 2.710 ( -2.322 -0.000 7.066) 7.438 2.751 ( -3.323 -0.000 5.903) 6.774 2.770 ( -5.188 -0.000 4.870) 7.115 2.827 ( -1.342 -0.000 5.738) 5.893 2.857 ( -4.583 -0.000 0.663) 4.631 2.949 ( -3.174 -0.000 7.056) 7.737 3.064 ( -5.008 -0.000 0.435) 5.027 3.088 ( 2.954 -0.000 5.671) 6.395 3.128 ( -1.318 -0.000 0.712) 1.498 3.245 ( -2.448 -0.000 5.972) 6.454 3.284 ( 1.250 -0.000 6.699) 6.815 3.370 ( -2.449 -0.000 0.318) 2.469 3.383 ( -5.268 -0.000 -0.556) 5.297 3.449 ( -0.260 -0.000 1.320) 1.346 3.545 ( 0.481 0.000 -0.755) 0.895 3.599 ( 3.454 0.000 0.212) 3.461 3.657 ( 3.024 0.000 -4.625) 5.526 3.695 ( 2.939 0.000 -2.631) 3.945 3.795 ( 5.189 0.000 -5.503) 7.564 3.885 ( -1.164 0.000 -6.613) 6.715 3.945 ( 3.923 0.000 -6.313) 7.433 4.077 ( 1.751 0.000 1.662) 2.414 4.183 ( -2.692 -0.000 0.970) 2.862 4.197 ( 1.029 0.000 -1.522) 1.837 4.344 ( -4.717 -0.000 -6.491) 8.024 4.895 ( 1.447 0.000 -0.207) 1.461 4.933 ( 4.483 0.000 -0.629) 4.527 5.199 ( -0.124 -0.000 1.032) 1.039 5.235 ( 2.986 0.000 1.161) 3.204 ======================= Grid point 99 (33/36) ======================= q-point: ( 0.30 -0.30 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -5.495 -4.268 0.000) 6.958 1.309 ( 4.268 5.495 0.000) 6.958 1.555 ( -9.424 -7.047 0.000) 11.767 1.555 ( 7.047 9.424 0.000) 11.767 1.810 ( 2.151 -4.894 0.000) 5.346 1.810 ( 4.894 -2.151 0.000) 5.346 1.858 ( 1.888 -2.096 0.000) 2.821 1.858 ( 2.096 -1.888 0.000) 2.821 2.037 ( 0.259 -2.831 -0.000) 2.843 2.037 ( 2.831 -0.259 -0.000) 2.843 2.092 ( 4.958 -6.163 -0.000) 7.910 2.092 ( 6.163 -4.958 -0.000) 7.910 2.599 ( -11.281 1.546 0.000) 11.387 2.599 ( -1.546 11.281 0.000) 11.387 2.760 ( -7.433 1.214 0.000) 7.531 2.760 ( -1.214 7.433 0.000) 7.531 2.865 ( -9.990 -0.393 0.000) 9.998 2.865 ( 0.393 9.990 0.000) 9.998 3.063 ( -2.388 0.578 0.000) 2.457 3.063 ( -0.578 2.388 0.000) 2.457 3.101 ( -2.969 -1.708 0.000) 3.425 3.101 ( 1.708 2.969 0.000) 3.425 3.286 ( -4.184 0.860 0.000) 4.272 3.286 ( -0.860 4.184 0.000) 4.272 3.426 ( -2.202 -3.193 0.000) 3.879 3.426 ( 3.193 2.202 0.000) 3.879 3.564 ( -1.411 -3.907 -0.000) 4.154 3.564 ( 3.907 1.411 -0.000) 4.154 3.584 ( 1.416 -2.339 0.000) 2.734 3.584 ( 2.339 -1.416 0.000) 2.734 3.681 ( -0.206 -1.420 -0.000) 1.434 3.681 ( 1.420 0.206 -0.000) 1.434 3.893 ( 3.466 -6.015 0.000) 6.942 3.893 ( 6.015 -3.466 0.000) 6.942 4.135 ( -2.891 0.561 0.000) 2.945 4.135 ( -0.561 2.891 0.000) 2.945 4.204 ( -1.080 0.846 0.000) 1.371 4.204 ( -0.846 1.080 0.000) 1.371 4.947 ( 1.658 -4.423 -0.000) 4.724 4.947 ( 4.423 -1.658 -0.000) 4.724 5.242 ( -0.610 -2.711 -0.000) 2.779 5.242 ( 2.711 0.610 -0.000) 2.779 ======================= Grid point 105 (34/36) ======================= q-point: ( 0.40 -0.40 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -5.675 -0.000 0.000) 5.675 1.363 ( 3.383 0.000 -0.000) 3.383 1.472 ( -11.139 -0.000 0.000) 11.139 1.675 ( 3.324 0.000 -0.000) 3.324 1.738 ( 1.424 0.000 -0.000) 1.424 1.794 ( 4.934 0.000 -0.000) 4.934 1.834 ( 4.437 0.000 -0.000) 4.437 1.882 ( 5.198 0.000 -0.000) 5.198 1.941 ( 4.804 0.000 -0.000) 4.804 2.017 ( 8.012 0.000 -0.000) 8.012 2.042 ( 1.479 0.000 -0.000) 1.479 2.048 ( 2.583 0.000 -0.000) 2.583 2.610 ( -13.966 -0.000 0.000) 13.966 2.763 ( -7.362 -0.000 0.000) 7.362 2.781 ( -8.736 -0.000 0.000) 8.736 2.853 ( -1.553 -0.000 0.000) 1.553 2.873 ( -4.387 -0.000 0.000) 4.387 2.912 ( -5.640 -0.000 0.000) 5.640 3.064 ( -2.219 -0.000 0.000) 2.219 3.075 ( 0.939 0.000 -0.000) 0.939 3.091 ( -1.467 -0.000 0.000) 1.467 3.141 ( 0.602 0.000 -0.000) 0.602 3.297 ( -5.067 -0.000 0.000) 5.067 3.383 ( -1.638 -0.000 0.000) 1.638 3.421 ( 1.394 0.000 -0.000) 1.394 3.464 ( 2.820 0.000 -0.000) 2.820 3.486 ( 1.920 0.000 -0.000) 1.920 3.511 ( -0.929 -0.000 0.000) 0.929 3.578 ( 4.851 0.000 -0.000) 4.851 3.593 ( 4.795 0.000 -0.000) 4.795 3.644 ( 0.668 0.000 -0.000) 0.668 3.707 ( 5.151 0.000 -0.000) 5.151 3.792 ( 0.045 0.000 -0.000) 0.045 3.860 ( 5.364 0.000 -0.000) 5.364 4.112 ( -1.500 -0.000 0.000) 1.500 4.165 ( 2.219 0.000 -0.000) 2.219 4.222 ( -4.177 -0.000 0.000) 4.177 4.239 ( -3.625 -0.000 0.000) 3.625 4.893 ( 1.474 0.000 -0.000) 1.474 4.928 ( 4.305 0.000 -0.000) 4.305 5.210 ( -0.171 -0.000 0.000) 0.171 5.248 ( 3.196 0.000 -0.000) 3.196 ======================= Grid point 109 (35/36) ======================= q-point: ( 0.40 0.40 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 -0.000 5.374) 5.374 1.332 ( 0.000 -0.000 5.374) 5.374 1.573 ( -0.000 0.000 -3.746) 3.746 1.573 ( -0.000 0.000 -3.746) 3.746 1.746 ( -0.000 0.000 -0.922) 0.922 1.766 ( -0.000 0.000 -2.639) 2.639 1.828 ( -0.000 0.000 -3.251) 3.251 1.828 ( -0.000 0.000 -3.251) 3.251 2.021 ( -0.000 0.000 -8.682) 8.682 2.021 ( -0.000 0.000 -8.682) 8.682 2.041 ( -0.000 0.000 -2.405) 2.405 2.098 ( -0.000 0.000 -5.105) 5.105 2.675 ( 0.000 -0.000 16.490) 16.490 2.726 ( 0.000 -0.000 9.600) 9.600 2.808 ( 0.000 -0.000 4.997) 4.997 2.808 ( 0.000 -0.000 4.997) 4.997 2.852 ( 0.000 -0.000 3.139) 3.139 2.913 ( 0.000 -0.000 7.088) 7.088 2.975 ( -0.000 0.000 -1.336) 1.336 3.028 ( 0.000 -0.000 8.557) 8.557 3.150 ( -0.000 0.000 -3.192) 3.192 3.158 ( -0.000 0.000 -1.798) 1.798 3.268 ( 0.000 -0.000 10.148) 10.148 3.268 ( 0.000 -0.000 10.148) 10.148 3.389 ( -0.000 0.000 -0.781) 0.781 3.447 ( -0.000 0.000 -1.831) 1.831 3.514 ( -0.000 0.000 -9.668) 9.668 3.542 ( 0.000 -0.000 0.884) 0.884 3.542 ( 0.000 -0.000 0.884) 0.884 3.654 ( -0.000 0.000 -2.184) 2.184 3.654 ( -0.000 0.000 -2.184) 2.184 3.665 ( -0.000 0.000 -8.977) 8.977 3.901 ( -0.000 0.000 -7.449) 7.449 3.901 ( -0.000 0.000 -7.449) 7.449 4.044 ( 0.000 -0.000 4.267) 4.267 4.181 ( -0.000 0.000 -0.476) 0.476 4.226 ( 0.000 -0.000 0.658) 0.658 4.404 ( -0.000 0.000 -6.950) 6.950 4.878 ( -0.000 0.000 -0.226) 0.226 4.878 ( -0.000 0.000 -0.226) 0.226 5.199 ( 0.000 -0.000 1.066) 1.066 5.199 ( 0.000 -0.000 1.066) 1.066 ======================= Grid point 132 (36/36) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 -0.000 0.000) 0.000 1.317 ( 0.000 -0.000 0.000) 0.000 1.637 ( -0.000 0.000 -0.000) 0.000 1.637 ( -0.000 0.000 -0.000) 0.000 1.738 ( -0.000 0.000 -0.265) 0.265 1.738 ( 0.000 -0.000 0.265) 0.265 1.789 ( 0.000 -0.000 0.000) 0.000 1.789 ( 0.000 -0.000 0.000) 0.000 1.893 ( 0.000 -0.000 0.000) 0.000 1.893 ( 0.000 -0.000 0.000) 0.000 2.026 ( -0.000 0.000 -1.357) 1.357 2.026 ( 0.000 -0.000 1.357) 1.357 2.849 ( -0.000 0.000 -0.356) 0.356 2.849 ( 0.000 -0.000 0.356) 0.356 2.859 ( 0.000 -0.000 0.000) 0.000 2.859 ( 0.000 -0.000 0.000) 0.000 2.920 ( -0.000 0.000 -2.347) 2.347 2.920 ( 0.000 -0.000 2.347) 2.347 3.064 ( -0.000 0.000 -5.577) 5.577 3.064 ( 0.000 -0.000 5.577) 5.577 3.138 ( -0.000 0.000 -0.925) 0.925 3.138 ( 0.000 -0.000 0.925) 0.925 3.401 ( -0.000 0.000 -1.356) 1.356 3.401 ( 0.000 -0.000 1.356) 1.356 3.444 ( -0.000 0.000 -0.000) 0.000 3.444 ( -0.000 0.000 -0.000) 0.000 3.471 ( -0.000 0.000 -6.534) 6.534 3.471 ( 0.000 -0.000 6.534) 6.534 3.509 ( 0.000 -0.000 0.000) 0.000 3.509 ( 0.000 -0.000 0.000) 0.000 3.637 ( -0.000 0.000 -0.000) 0.000 3.637 ( -0.000 0.000 -0.000) 0.000 3.792 ( 0.000 -0.000 0.000) 0.000 3.792 ( 0.000 -0.000 0.000) 0.000 4.129 ( -0.000 0.000 -3.662) 3.662 4.129 ( 0.000 -0.000 3.662) 3.662 4.282 ( -0.000 0.000 -4.341) 4.341 4.282 ( 0.000 -0.000 4.341) 4.341 4.876 ( 0.000 -0.000 0.000) 0.000 4.876 ( 0.000 -0.000 0.000) 0.000 5.210 ( 0.000 -0.000 0.000) 0.000 5.210 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/10500 10.0 363.190 363.190 344.898 -0.000 0.000 0.000 3/10500 20.0 43.559 43.559 37.861 -0.000 0.000 0.000 3/10500 30.0 15.614 15.614 13.732 -0.000 0.000 0.000 3/10500 40.0 8.794 8.794 8.123 -0.000 0.000 0.000 3/10500 50.0 6.087 6.087 5.880 -0.000 0.000 0.000 3/10500 60.0 4.682 4.682 4.681 -0.000 0.000 0.000 3/10500 70.0 3.827 3.827 3.923 -0.000 0.000 0.000 3/10500 80.0 3.250 3.250 3.394 -0.000 0.000 0.000 3/10500 90.0 2.832 2.832 2.999 -0.000 0.000 0.000 3/10500 100.0 2.514 2.514 2.690 -0.000 0.000 0.000 3/10500 110.0 2.263 2.263 2.442 -0.000 0.000 0.000 3/10500 120.0 2.060 2.060 2.237 -0.000 0.000 0.000 3/10500 130.0 1.891 1.891 2.064 -0.000 0.000 0.000 3/10500 140.0 1.749 1.749 1.917 -0.000 0.000 0.000 3/10500 150.0 1.627 1.627 1.790 -0.000 0.000 0.000 3/10500 160.0 1.522 1.522 1.679 -0.000 0.000 0.000 3/10500 170.0 1.430 1.430 1.581 -0.000 0.000 0.000 3/10500 180.0 1.348 1.348 1.494 -0.000 0.000 0.000 3/10500 190.0 1.275 1.275 1.416 -0.000 0.000 0.000 3/10500 200.0 1.210 1.210 1.346 -0.000 0.000 0.000 3/10500 210.0 1.152 1.152 1.282 -0.000 0.000 0.000 3/10500 220.0 1.099 1.099 1.225 -0.000 0.000 0.000 3/10500 230.0 1.050 1.050 1.172 -0.000 0.000 0.000 3/10500 240.0 1.006 1.006 1.124 -0.000 0.000 0.000 3/10500 250.0 0.965 0.965 1.079 -0.000 0.000 0.000 3/10500 260.0 0.928 0.928 1.038 -0.000 0.000 0.000 3/10500 270.0 0.893 0.893 1.000 -0.000 0.000 0.000 3/10500 280.0 0.861 0.861 0.965 -0.000 0.000 0.000 3/10500 290.0 0.831 0.831 0.932 -0.000 0.000 0.000 3/10500 300.0 0.804 0.804 0.901 -0.000 0.000 0.000 3/10500 310.0 0.778 0.778 0.872 -0.000 0.000 0.000 3/10500 320.0 0.753 0.753 0.845 -0.000 0.000 0.000 3/10500 330.0 0.730 0.730 0.820 -0.000 0.000 0.000 3/10500 340.0 0.709 0.709 0.796 -0.000 0.000 0.000 3/10500 350.0 0.688 0.688 0.773 -0.000 0.000 0.000 3/10500 360.0 0.669 0.669 0.752 -0.000 0.000 0.000 3/10500 370.0 0.651 0.651 0.732 -0.000 0.000 0.000 3/10500 380.0 0.634 0.634 0.713 -0.000 0.000 0.000 3/10500 390.0 0.618 0.618 0.695 -0.000 0.000 0.000 3/10500 400.0 0.602 0.602 0.678 -0.000 0.000 0.000 3/10500 410.0 0.588 0.588 0.661 -0.000 0.000 0.000 3/10500 420.0 0.574 0.574 0.646 -0.000 0.000 0.000 3/10500 430.0 0.560 0.560 0.631 -0.000 0.000 0.000 3/10500 440.0 0.547 0.547 0.616 -0.000 0.000 0.000 3/10500 450.0 0.535 0.535 0.603 -0.000 0.000 0.000 3/10500 460.0 0.524 0.524 0.590 -0.000 0.000 0.000 3/10500 470.0 0.513 0.513 0.577 -0.000 0.000 0.000 3/10500 480.0 0.502 0.502 0.565 -0.000 0.000 0.000 3/10500 490.0 0.492 0.492 0.554 -0.000 0.000 0.000 3/10500 500.0 0.482 0.482 0.543 -0.000 0.000 0.000 3/10500 510.0 0.472 0.472 0.532 -0.000 0.000 0.000 3/10500 520.0 0.463 0.463 0.522 -0.000 0.000 0.000 3/10500 530.0 0.455 0.455 0.512 -0.000 0.000 0.000 3/10500 540.0 0.446 0.446 0.503 -0.000 0.000 0.000 3/10500 550.0 0.438 0.438 0.494 -0.000 0.000 0.000 3/10500 560.0 0.430 0.430 0.485 -0.000 0.000 0.000 3/10500 570.0 0.423 0.423 0.477 -0.000 0.000 0.000 3/10500 580.0 0.415 0.415 0.469 -0.000 0.000 0.000 3/10500 590.0 0.408 0.408 0.461 -0.000 0.000 0.000 3/10500 600.0 0.402 0.402 0.453 -0.000 0.000 0.000 3/10500 610.0 0.395 0.395 0.446 -0.000 0.000 0.000 3/10500 620.0 0.389 0.389 0.438 -0.000 0.000 0.000 3/10500 630.0 0.383 0.383 0.432 -0.000 0.000 0.000 3/10500 640.0 0.377 0.377 0.425 -0.000 0.000 0.000 3/10500 650.0 0.371 0.371 0.418 -0.000 0.000 0.000 3/10500 660.0 0.365 0.365 0.412 -0.000 0.000 0.000 3/10500 670.0 0.360 0.360 0.406 -0.000 0.000 0.000 3/10500 680.0 0.354 0.354 0.400 -0.000 0.000 0.000 3/10500 690.0 0.349 0.349 0.394 -0.000 0.000 0.000 3/10500 700.0 0.344 0.344 0.389 -0.000 0.000 0.000 3/10500 710.0 0.339 0.339 0.383 -0.000 0.000 0.000 3/10500 720.0 0.335 0.335 0.378 -0.000 0.000 0.000 3/10500 730.0 0.330 0.330 0.373 -0.000 0.000 0.000 3/10500 740.0 0.326 0.326 0.368 -0.000 0.000 0.000 3/10500 750.0 0.321 0.321 0.363 -0.000 0.000 0.000 3/10500 760.0 0.317 0.317 0.358 -0.000 0.000 0.000 3/10500 770.0 0.313 0.313 0.353 -0.000 0.000 0.000 3/10500 780.0 0.309 0.309 0.349 -0.000 0.000 0.000 3/10500 790.0 0.305 0.305 0.345 -0.000 0.000 0.000 3/10500 800.0 0.301 0.301 0.340 -0.000 0.000 0.000 3/10500 810.0 0.298 0.298 0.336 -0.000 0.000 0.000 3/10500 820.0 0.294 0.294 0.332 -0.000 0.000 0.000 3/10500 830.0 0.290 0.290 0.328 -0.000 0.000 0.000 3/10500 840.0 0.287 0.287 0.324 -0.000 0.000 0.000 3/10500 850.0 0.284 0.284 0.320 -0.000 0.000 0.000 3/10500 860.0 0.280 0.280 0.317 -0.000 0.000 0.000 3/10500 870.0 0.277 0.277 0.313 -0.000 0.000 0.000 3/10500 880.0 0.274 0.274 0.309 -0.000 0.000 0.000 3/10500 890.0 0.271 0.271 0.306 -0.000 0.000 0.000 3/10500 900.0 0.268 0.268 0.303 -0.000 0.000 0.000 3/10500 910.0 0.265 0.265 0.299 -0.000 0.000 0.000 3/10500 920.0 0.262 0.262 0.296 -0.000 0.000 0.000 3/10500 930.0 0.259 0.259 0.293 -0.000 0.000 0.000 3/10500 940.0 0.257 0.257 0.290 -0.000 0.000 0.000 3/10500 950.0 0.254 0.254 0.287 -0.000 0.000 0.000 3/10500 960.0 0.251 0.251 0.284 -0.000 0.000 0.000 3/10500 970.0 0.249 0.249 0.281 -0.000 0.000 0.000 3/10500 980.0 0.246 0.246 0.278 -0.000 0.000 0.000 3/10500 990.0 0.244 0.244 0.275 -0.000 0.000 0.000 3/10500 1000.0 0.241 0.241 0.272 -0.000 0.000 0.000 3/10500 Thermal conductivity related properties were written into "kappa-m5510.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|