----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:56:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.116579580000000 3.116579580000000 6.186043425000000 b 3.116579580000000 -3.116579580000000 6.186043425000000 c 3.116579580000000 3.116579580000000 -6.186043425000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *4 Te 0.42021802184629 0.91740127932690 0.05855635348170 127.600 5 Te 0.08259872067310 0.14115507415480 0.50281674251939 127.600 6 Te 0.63833833163541 0.57978197815371 0.49718325748061 127.600 7 Te 0.85884492584520 0.36166166836459 0.94144364651830 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.233159160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.233159160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.372086850000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 *3 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 2 *4 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 3 5 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 2 6 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 3 *7 Te 0.77786980548116 0.28068654800055 0.13953147384575 127.600 > 4 8 Te 0.78068654800055 0.72213019451884 0.36046852615425 127.600 > 5 9 Te 0.21931345199945 0.27786980548116 0.36046852615425 127.600 > 6 10 Te 0.22213019451884 0.71931345199945 0.13953147384575 127.600 > 7 11 Te 0.27786980548116 0.78068654800055 0.63953147384575 127.600 > 4 12 Te 0.28068654800055 0.22213019451884 0.86046852615425 127.600 > 5 13 Te 0.71931345199945 0.77786980548116 0.86046852615425 127.600 > 6 14 Te 0.72213019451884 0.21931345199945 0.63953147384575 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.466318319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.466318319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 24.744173700000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 *17 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 2 18 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 2 19 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 2 20 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 2 21 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 2 22 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 2 23 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 2 24 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 2 *25 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 3 26 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 3 27 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 3 28 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 3 29 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 3 30 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 3 31 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 3 32 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 3 33 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 2 34 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 35 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 2 36 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 2 37 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 2 38 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 2 39 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 40 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 2 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 3 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 3 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 3 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 3 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 3 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 3 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 3 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 3 *49 Te 0.38893490274058 0.14034327400027 0.06976573692287 127.600 > 4 50 Te 0.88893490274058 0.14034327400027 0.06976573692287 127.600 > 4 51 Te 0.38893490274058 0.64034327400027 0.06976573692287 127.600 > 4 52 Te 0.88893490274058 0.64034327400027 0.06976573692287 127.600 > 4 53 Te 0.38893490274058 0.14034327400027 0.56976573692287 127.600 > 4 54 Te 0.88893490274058 0.14034327400027 0.56976573692287 127.600 > 4 55 Te 0.38893490274058 0.64034327400027 0.56976573692287 127.600 > 4 56 Te 0.88893490274058 0.64034327400027 0.56976573692287 127.600 > 4 57 Te 0.39034327400027 0.36106509725942 0.18023426307713 127.600 > 5 58 Te 0.89034327400027 0.36106509725942 0.18023426307713 127.600 > 5 59 Te 0.39034327400027 0.86106509725942 0.18023426307713 127.600 > 5 60 Te 0.89034327400027 0.86106509725942 0.18023426307713 127.600 > 5 61 Te 0.39034327400027 0.36106509725942 0.68023426307713 127.600 > 5 62 Te 0.89034327400027 0.36106509725942 0.68023426307713 127.600 > 5 63 Te 0.39034327400027 0.86106509725942 0.68023426307713 127.600 > 5 64 Te 0.89034327400027 0.86106509725942 0.68023426307713 127.600 > 5 65 Te 0.10965672599973 0.13893490274058 0.18023426307713 127.600 > 6 66 Te 0.60965672599973 0.13893490274058 0.18023426307713 127.600 > 6 67 Te 0.10965672599973 0.63893490274058 0.18023426307713 127.600 > 6 68 Te 0.60965672599973 0.63893490274058 0.18023426307713 127.600 > 6 69 Te 0.10965672599973 0.13893490274058 0.68023426307713 127.600 > 6 70 Te 0.60965672599973 0.13893490274058 0.68023426307713 127.600 > 6 71 Te 0.10965672599973 0.63893490274058 0.68023426307713 127.600 > 6 72 Te 0.60965672599973 0.63893490274058 0.68023426307713 127.600 > 6 73 Te 0.11106509725942 0.35965672599973 0.06976573692287 127.600 > 7 74 Te 0.61106509725942 0.35965672599973 0.06976573692287 127.600 > 7 75 Te 0.11106509725942 0.85965672599973 0.06976573692287 127.600 > 7 76 Te 0.61106509725942 0.85965672599973 0.06976573692287 127.600 > 7 77 Te 0.11106509725942 0.35965672599973 0.56976573692287 127.600 > 7 78 Te 0.61106509725942 0.35965672599973 0.56976573692287 127.600 > 7 79 Te 0.11106509725942 0.85965672599973 0.56976573692287 127.600 > 7 80 Te 0.61106509725942 0.85965672599973 0.56976573692287 127.600 > 7 81 Te 0.13893490274058 0.39034327400027 0.31976573692287 127.600 > 4 82 Te 0.63893490274058 0.39034327400027 0.31976573692287 127.600 > 4 83 Te 0.13893490274058 0.89034327400027 0.31976573692287 127.600 > 4 84 Te 0.63893490274058 0.89034327400027 0.31976573692287 127.600 > 4 85 Te 0.13893490274058 0.39034327400027 0.81976573692287 127.600 > 4 86 Te 0.63893490274058 0.39034327400027 0.81976573692287 127.600 > 4 87 Te 0.13893490274058 0.89034327400027 0.81976573692287 127.600 > 4 88 Te 0.63893490274058 0.89034327400027 0.81976573692287 127.600 > 4 89 Te 0.14034327400027 0.11106509725942 0.43023426307713 127.600 > 5 90 Te 0.64034327400027 0.11106509725942 0.43023426307713 127.600 > 5 91 Te 0.14034327400027 0.61106509725942 0.43023426307713 127.600 > 5 92 Te 0.64034327400027 0.61106509725942 0.43023426307713 127.600 > 5 93 Te 0.14034327400027 0.11106509725942 0.93023426307713 127.600 > 5 94 Te 0.64034327400027 0.11106509725942 0.93023426307713 127.600 > 5 95 Te 0.14034327400027 0.61106509725942 0.93023426307713 127.600 > 5 96 Te 0.64034327400027 0.61106509725942 0.93023426307713 127.600 > 5 97 Te 0.35965672599973 0.38893490274058 0.43023426307713 127.600 > 6 98 Te 0.85965672599973 0.38893490274058 0.43023426307713 127.600 > 6 99 Te 0.35965672599973 0.88893490274058 0.43023426307713 127.600 > 6 100 Te 0.85965672599973 0.88893490274058 0.43023426307713 127.600 > 6 101 Te 0.35965672599973 0.38893490274058 0.93023426307713 127.600 > 6 102 Te 0.85965672599973 0.38893490274058 0.93023426307713 127.600 > 6 103 Te 0.35965672599973 0.88893490274058 0.93023426307713 127.600 > 6 104 Te 0.85965672599973 0.88893490274058 0.93023426307713 127.600 > 6 105 Te 0.36106509725942 0.10965672599973 0.31976573692287 127.600 > 7 106 Te 0.86106509725942 0.10965672599973 0.31976573692287 127.600 > 7 107 Te 0.36106509725942 0.60965672599973 0.31976573692287 127.600 > 7 108 Te 0.86106509725942 0.60965672599973 0.31976573692287 127.600 > 7 109 Te 0.36106509725942 0.10965672599973 0.81976573692287 127.600 > 7 110 Te 0.86106509725942 0.10965672599973 0.81976573692287 127.600 > 7 111 Te 0.36106509725942 0.60965672599973 0.81976573692287 127.600 > 7 112 Te 0.86106509725942 0.60965672599973 0.81976573692287 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4935600 0.0000007 0.0000000 -0.0000007 12.4935600 0.0000000 0.0000000 0.0000000 10.6550929 -------------------------- Born effective charges -------------------------- 1 Cd 2.2940392 -0.3574619 0.0000000 0.3574619 2.2940392 0.0000000 0.0000000 0.0000000 2.2021568 2 In 2.6561977 0.6179883 0.0000000 -0.6179883 2.6561977 0.0000000 0.0000000 0.0000000 2.8785873 3 In 2.7376567 -0.2125419 0.0000000 0.2125419 2.7376567 0.0000000 0.0000000 0.0000000 2.7247956 4 Te -1.7330835 0.3911515 0.5000599 0.4151438 -2.1108633 0.4604104 0.5232115 0.4121789 -1.9513849 5 Te -2.1108633 -0.4151438 -0.4604104 -0.3911515 -1.7330835 0.5000599 -0.4121789 0.5232115 -1.9513849 6 Te -2.1108633 -0.4151438 0.4604104 -0.3911515 -1.7330835 -0.5000599 0.4121789 -0.5232115 -1.9513849 7 Te -1.7330835 0.3911515 -0.5000599 0.4151438 -2.1108633 -0.4604104 -0.5232115 -0.4121789 -1.9513849 ---------------------------------------------------------------------------- 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: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.920 Solver_block: 200 / 240 - Time: 0.930 Solver_block: 240 / 240 - Time: 0.432 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.298 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), 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 04:56:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:56:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.116579580000000 3.116579580000000 6.186043425000000 b 3.116579580000000 -3.116579580000000 6.186043425000000 c 3.116579580000000 3.116579580000000 -6.186043425000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 4 Te 0.42021802184629 0.91740127932690 0.05855635348170 127.600 5 Te 0.08259872067310 0.14115507415480 0.50281674251939 127.600 6 Te 0.63833833163541 0.57978197815371 0.49718325748061 127.600 7 Te 0.85884492584520 0.36166166836459 0.94144364651830 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.466318319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.466318319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 24.744173700000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 17 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 17 18 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 17 19 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 17 20 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 17 21 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 17 22 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 17 23 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 17 24 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 17 25 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 25 26 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 25 27 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 25 28 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 25 29 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 25 30 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 25 31 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 25 32 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 25 33 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 17 34 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 17 35 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 17 36 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 17 37 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 17 38 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 17 39 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 17 40 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 17 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 25 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 25 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 25 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 25 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 25 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 25 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 25 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 25 49 Te 0.38893490274058 0.14034327400027 0.06976573692287 127.600 > 49 50 Te 0.88893490274058 0.14034327400027 0.06976573692287 127.600 > 49 51 Te 0.38893490274058 0.64034327400027 0.06976573692287 127.600 > 49 52 Te 0.88893490274058 0.64034327400027 0.06976573692287 127.600 > 49 53 Te 0.38893490274058 0.14034327400027 0.56976573692287 127.600 > 49 54 Te 0.88893490274058 0.14034327400027 0.56976573692287 127.600 > 49 55 Te 0.38893490274058 0.64034327400027 0.56976573692287 127.600 > 49 56 Te 0.88893490274058 0.64034327400027 0.56976573692287 127.600 > 49 57 Te 0.39034327400027 0.36106509725942 0.18023426307713 127.600 > 57 58 Te 0.89034327400027 0.36106509725942 0.18023426307713 127.600 > 57 59 Te 0.39034327400027 0.86106509725942 0.18023426307713 127.600 > 57 60 Te 0.89034327400027 0.86106509725942 0.18023426307713 127.600 > 57 61 Te 0.39034327400027 0.36106509725942 0.68023426307713 127.600 > 57 62 Te 0.89034327400027 0.36106509725942 0.68023426307713 127.600 > 57 63 Te 0.39034327400027 0.86106509725942 0.68023426307713 127.600 > 57 64 Te 0.89034327400027 0.86106509725942 0.68023426307713 127.600 > 57 65 Te 0.10965672599973 0.13893490274058 0.18023426307713 127.600 > 65 66 Te 0.60965672599973 0.13893490274058 0.18023426307713 127.600 > 65 67 Te 0.10965672599973 0.63893490274058 0.18023426307713 127.600 > 65 68 Te 0.60965672599973 0.63893490274058 0.18023426307713 127.600 > 65 69 Te 0.10965672599973 0.13893490274058 0.68023426307713 127.600 > 65 70 Te 0.60965672599973 0.13893490274058 0.68023426307713 127.600 > 65 71 Te 0.10965672599973 0.63893490274058 0.68023426307713 127.600 > 65 72 Te 0.60965672599973 0.63893490274058 0.68023426307713 127.600 > 65 73 Te 0.11106509725942 0.35965672599973 0.06976573692287 127.600 > 73 74 Te 0.61106509725942 0.35965672599973 0.06976573692287 127.600 > 73 75 Te 0.11106509725942 0.85965672599973 0.06976573692287 127.600 > 73 76 Te 0.61106509725942 0.85965672599973 0.06976573692287 127.600 > 73 77 Te 0.11106509725942 0.35965672599973 0.56976573692287 127.600 > 73 78 Te 0.61106509725942 0.35965672599973 0.56976573692287 127.600 > 73 79 Te 0.11106509725942 0.85965672599973 0.56976573692287 127.600 > 73 80 Te 0.61106509725942 0.85965672599973 0.56976573692287 127.600 > 73 81 Te 0.13893490274058 0.39034327400027 0.31976573692287 127.600 > 49 82 Te 0.63893490274058 0.39034327400027 0.31976573692287 127.600 > 49 83 Te 0.13893490274058 0.89034327400027 0.31976573692287 127.600 > 49 84 Te 0.63893490274058 0.89034327400027 0.31976573692287 127.600 > 49 85 Te 0.13893490274058 0.39034327400027 0.81976573692287 127.600 > 49 86 Te 0.63893490274058 0.39034327400027 0.81976573692287 127.600 > 49 87 Te 0.13893490274058 0.89034327400027 0.81976573692287 127.600 > 49 88 Te 0.63893490274058 0.89034327400027 0.81976573692287 127.600 > 49 89 Te 0.14034327400027 0.11106509725942 0.43023426307713 127.600 > 57 90 Te 0.64034327400027 0.11106509725942 0.43023426307713 127.600 > 57 91 Te 0.14034327400027 0.61106509725942 0.43023426307713 127.600 > 57 92 Te 0.64034327400027 0.61106509725942 0.43023426307713 127.600 > 57 93 Te 0.14034327400027 0.11106509725942 0.93023426307713 127.600 > 57 94 Te 0.64034327400027 0.11106509725942 0.93023426307713 127.600 > 57 95 Te 0.14034327400027 0.61106509725942 0.93023426307713 127.600 > 57 96 Te 0.64034327400027 0.61106509725942 0.93023426307713 127.600 > 57 97 Te 0.35965672599973 0.38893490274058 0.43023426307713 127.600 > 65 98 Te 0.85965672599973 0.38893490274058 0.43023426307713 127.600 > 65 99 Te 0.35965672599973 0.88893490274058 0.43023426307713 127.600 > 65 100 Te 0.85965672599973 0.88893490274058 0.43023426307713 127.600 > 65 101 Te 0.35965672599973 0.38893490274058 0.93023426307713 127.600 > 65 102 Te 0.85965672599973 0.38893490274058 0.93023426307713 127.600 > 65 103 Te 0.35965672599973 0.88893490274058 0.93023426307713 127.600 > 65 104 Te 0.85965672599973 0.88893490274058 0.93023426307713 127.600 > 65 105 Te 0.36106509725942 0.10965672599973 0.31976573692287 127.600 > 73 106 Te 0.86106509725942 0.10965672599973 0.31976573692287 127.600 > 73 107 Te 0.36106509725942 0.60965672599973 0.31976573692287 127.600 > 73 108 Te 0.86106509725942 0.60965672599973 0.31976573692287 127.600 > 73 109 Te 0.36106509725942 0.10965672599973 0.81976573692287 127.600 > 73 110 Te 0.86106509725942 0.10965672599973 0.81976573692287 127.600 > 73 111 Te 0.36106509725942 0.60965672599973 0.81976573692287 127.600 > 73 112 Te 0.86106509725942 0.60965672599973 0.81976573692287 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4935600 0.0000007 0.0000000 -0.0000007 12.4935600 0.0000000 0.0000000 0.0000000 10.6550929 -------------------------- Born effective charges -------------------------- 1 Cd 2.2940392 -0.3574619 0.0000000 0.3574619 2.2940392 0.0000000 0.0000000 0.0000000 2.2021568 2 In 2.6561977 0.6179883 0.0000000 -0.6179883 2.6561977 0.0000000 0.0000000 0.0000000 2.8785873 3 In 2.7376567 -0.2125419 0.0000000 0.2125419 2.7376567 0.0000000 0.0000000 0.0000000 2.7247956 4 Te -1.7330835 0.3911515 0.5000599 0.4151438 -2.1108633 0.4604104 0.5232115 0.4121789 -1.9513849 5 Te -2.1108633 -0.4151438 -0.4604104 -0.3911515 -1.7330835 0.5000599 -0.4121789 0.5232115 -1.9513849 6 Te -2.1108633 -0.4151438 0.4604104 -0.3911515 -1.7330835 -0.5000599 0.4121789 -0.5232115 -1.9513849 7 Te -1.7330835 0.3911515 -0.5000599 0.4151438 -2.1108633 -0.4604104 -0.5232115 -0.4121789 -1.9513849 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 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: -0.00000017 (xzx) -0.00000017 (xzx) -0.00000017 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000008 (yx) -0.00000008 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:56:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:56:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.116579580000000 3.116579580000000 6.186043425000000 b 3.116579580000000 -3.116579580000000 6.186043425000000 c 3.116579580000000 3.116579580000000 -6.186043425000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 4 Te 0.42021802184629 0.91740127932690 0.05855635348170 127.600 5 Te 0.08259872067310 0.14115507415480 0.50281674251939 127.600 6 Te 0.63833833163541 0.57978197815371 0.49718325748061 127.600 7 Te 0.85884492584520 0.36166166836459 0.94144364651830 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.466318319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.466318319999999 0.000000000000000 c 0.000000000000000 0.000000000000000 24.744173700000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 6 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 7 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 1 8 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 9 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 1 13 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 1 14 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 1 15 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 1 17 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 17 18 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 17 19 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 17 20 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 17 21 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 17 22 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 17 23 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 17 24 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 17 25 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 25 26 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 25 27 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 25 28 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 25 29 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 25 30 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 25 31 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 25 32 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 25 33 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 17 34 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 17 35 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 17 36 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 17 37 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 17 38 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 17 39 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 17 40 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 17 41 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 25 42 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 25 43 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 25 44 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 25 45 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 25 46 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 25 47 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 25 48 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 25 49 Te 0.38893490274058 0.14034327400027 0.06976573692287 127.600 > 49 50 Te 0.88893490274058 0.14034327400027 0.06976573692287 127.600 > 49 51 Te 0.38893490274058 0.64034327400027 0.06976573692287 127.600 > 49 52 Te 0.88893490274058 0.64034327400027 0.06976573692287 127.600 > 49 53 Te 0.38893490274058 0.14034327400027 0.56976573692287 127.600 > 49 54 Te 0.88893490274058 0.14034327400027 0.56976573692287 127.600 > 49 55 Te 0.38893490274058 0.64034327400027 0.56976573692287 127.600 > 49 56 Te 0.88893490274058 0.64034327400027 0.56976573692287 127.600 > 49 57 Te 0.39034327400027 0.36106509725942 0.18023426307713 127.600 > 57 58 Te 0.89034327400027 0.36106509725942 0.18023426307713 127.600 > 57 59 Te 0.39034327400027 0.86106509725942 0.18023426307713 127.600 > 57 60 Te 0.89034327400027 0.86106509725942 0.18023426307713 127.600 > 57 61 Te 0.39034327400027 0.36106509725942 0.68023426307713 127.600 > 57 62 Te 0.89034327400027 0.36106509725942 0.68023426307713 127.600 > 57 63 Te 0.39034327400027 0.86106509725942 0.68023426307713 127.600 > 57 64 Te 0.89034327400027 0.86106509725942 0.68023426307713 127.600 > 57 65 Te 0.10965672599973 0.13893490274058 0.18023426307713 127.600 > 65 66 Te 0.60965672599973 0.13893490274058 0.18023426307713 127.600 > 65 67 Te 0.10965672599973 0.63893490274058 0.18023426307713 127.600 > 65 68 Te 0.60965672599973 0.63893490274058 0.18023426307713 127.600 > 65 69 Te 0.10965672599973 0.13893490274058 0.68023426307713 127.600 > 65 70 Te 0.60965672599973 0.13893490274058 0.68023426307713 127.600 > 65 71 Te 0.10965672599973 0.63893490274058 0.68023426307713 127.600 > 65 72 Te 0.60965672599973 0.63893490274058 0.68023426307713 127.600 > 65 73 Te 0.11106509725942 0.35965672599973 0.06976573692287 127.600 > 73 74 Te 0.61106509725942 0.35965672599973 0.06976573692287 127.600 > 73 75 Te 0.11106509725942 0.85965672599973 0.06976573692287 127.600 > 73 76 Te 0.61106509725942 0.85965672599973 0.06976573692287 127.600 > 73 77 Te 0.11106509725942 0.35965672599973 0.56976573692287 127.600 > 73 78 Te 0.61106509725942 0.35965672599973 0.56976573692287 127.600 > 73 79 Te 0.11106509725942 0.85965672599973 0.56976573692287 127.600 > 73 80 Te 0.61106509725942 0.85965672599973 0.56976573692287 127.600 > 73 81 Te 0.13893490274058 0.39034327400027 0.31976573692287 127.600 > 49 82 Te 0.63893490274058 0.39034327400027 0.31976573692287 127.600 > 49 83 Te 0.13893490274058 0.89034327400027 0.31976573692287 127.600 > 49 84 Te 0.63893490274058 0.89034327400027 0.31976573692287 127.600 > 49 85 Te 0.13893490274058 0.39034327400027 0.81976573692287 127.600 > 49 86 Te 0.63893490274058 0.39034327400027 0.81976573692287 127.600 > 49 87 Te 0.13893490274058 0.89034327400027 0.81976573692287 127.600 > 49 88 Te 0.63893490274058 0.89034327400027 0.81976573692287 127.600 > 49 89 Te 0.14034327400027 0.11106509725942 0.43023426307713 127.600 > 57 90 Te 0.64034327400027 0.11106509725942 0.43023426307713 127.600 > 57 91 Te 0.14034327400027 0.61106509725942 0.43023426307713 127.600 > 57 92 Te 0.64034327400027 0.61106509725942 0.43023426307713 127.600 > 57 93 Te 0.14034327400027 0.11106509725942 0.93023426307713 127.600 > 57 94 Te 0.64034327400027 0.11106509725942 0.93023426307713 127.600 > 57 95 Te 0.14034327400027 0.61106509725942 0.93023426307713 127.600 > 57 96 Te 0.64034327400027 0.61106509725942 0.93023426307713 127.600 > 57 97 Te 0.35965672599973 0.38893490274058 0.43023426307713 127.600 > 65 98 Te 0.85965672599973 0.38893490274058 0.43023426307713 127.600 > 65 99 Te 0.35965672599973 0.88893490274058 0.43023426307713 127.600 > 65 100 Te 0.85965672599973 0.88893490274058 0.43023426307713 127.600 > 65 101 Te 0.35965672599973 0.38893490274058 0.93023426307713 127.600 > 65 102 Te 0.85965672599973 0.38893490274058 0.93023426307713 127.600 > 65 103 Te 0.35965672599973 0.88893490274058 0.93023426307713 127.600 > 65 104 Te 0.85965672599973 0.88893490274058 0.93023426307713 127.600 > 65 105 Te 0.36106509725942 0.10965672599973 0.31976573692287 127.600 > 73 106 Te 0.86106509725942 0.10965672599973 0.31976573692287 127.600 > 73 107 Te 0.36106509725942 0.60965672599973 0.31976573692287 127.600 > 73 108 Te 0.86106509725942 0.60965672599973 0.31976573692287 127.600 > 73 109 Te 0.36106509725942 0.10965672599973 0.81976573692287 127.600 > 73 110 Te 0.86106509725942 0.10965672599973 0.81976573692287 127.600 > 73 111 Te 0.36106509725942 0.60965672599973 0.81976573692287 127.600 > 73 112 Te 0.86106509725942 0.60965672599973 0.81976573692287 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.4935600 0.0000007 0.0000000 -0.0000007 12.4935600 0.0000000 0.0000000 0.0000000 10.6550929 -------------------------- Born effective charges -------------------------- 1 Cd 2.2940392 -0.3574619 0.0000000 0.3574619 2.2940392 0.0000000 0.0000000 0.0000000 2.2021568 2 In 2.6561977 0.6179883 0.0000000 -0.6179883 2.6561977 0.0000000 0.0000000 0.0000000 2.8785873 3 In 2.7376567 -0.2125419 0.0000000 0.2125419 2.7376567 0.0000000 0.0000000 0.0000000 2.7247956 4 Te -1.7330835 0.3911515 0.5000599 0.4151438 -2.1108633 0.4604104 0.5232115 0.4121789 -1.9513849 5 Te -2.1108633 -0.4151438 -0.4604104 -0.3911515 -1.7330835 0.5000599 -0.4121789 0.5232115 -1.9513849 6 Te -2.1108633 -0.4151438 0.4604104 -0.3911515 -1.7330835 -0.5000599 0.4121789 -0.5232115 -1.9513849 7 Te -1.7330835 0.3911515 -0.5000599 0.4151438 -2.1108633 -0.4604104 -0.5232115 -0.4121789 -1.9513849 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000017 (xzx) -0.00000017 (xzx) -0.00000017 (xxz) 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: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 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: 0.67, Number of G-points: 297, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 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 1.343 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 -0.000 0.000) 0.000 1.747 ( 0.000 -0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 -0.000 0.000) 0.000 3.819 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 -0.000 0.000) 0.000 4.735 ( -0.000 0.000 0.000) 0.000 4.735 ( 0.000 -0.000 0.000) 0.000 4.952 ( -0.000 0.000 0.000) 0.000 4.952 ( -0.000 -0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 12.931 -0.294 -0.757) 12.956 0.773 ( 10.948 0.134 10.435) 15.125 1.074 ( 11.155 0.708 9.225) 14.493 1.357 ( 1.147 1.720 0.251) 2.082 1.432 ( 0.314 -2.321 -2.099) 3.145 1.504 ( 2.141 0.191 -1.116) 2.422 1.632 ( -2.118 -0.522 -1.718) 2.777 1.739 ( 0.536 0.643 0.518) 0.984 2.113 ( -1.855 -0.123 -2.499) 3.115 2.874 ( 1.148 0.042 1.264) 1.708 3.474 ( -6.444 -0.288 -1.289) 6.578 3.681 ( -2.913 0.174 -2.859) 4.085 4.082 ( 2.701 0.437 -0.534) 2.788 4.146 ( 2.400 -0.856 -0.271) 2.563 4.277 ( -1.732 0.171 2.879) 3.364 4.413 ( -5.113 0.257 2.798) 5.834 4.807 ( 2.608 -0.948 -0.422) 2.807 4.903 ( 1.919 2.051 -0.210) 2.817 5.010 ( 1.510 -0.657 0.677) 1.781 5.120 ( 0.740 -0.830 -1.630) 1.973 5.231 ( -3.537 0.419 1.360) 3.813 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 -0.000 0.000) 0.000 1.232 ( -0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 -0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.505 ( -0.000 -0.000 -0.000) 0.000 1.683 ( 0.000 -0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.212 ( -0.000 -0.000 0.000) 0.000 3.585 ( 0.000 -0.000 0.000) 0.000 4.163 ( 0.000 -0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.254 ( -0.000 -0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 -0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 9.266 8.555 0.000) 12.611 0.535 ( 13.220 12.972 0.000) 18.521 0.747 ( 16.113 16.499 0.000) 23.062 1.350 ( 1.348 -1.262 -0.000) 1.846 1.425 ( -0.510 2.419 0.000) 2.472 1.538 ( -1.714 -2.140 -0.000) 2.741 1.689 ( -2.849 -2.041 -0.000) 3.505 1.704 ( -1.938 -2.747 -0.000) 3.362 2.171 ( -0.447 -0.378 -0.000) 0.585 2.853 ( 1.016 1.009 0.000) 1.431 3.560 ( -2.364 -2.157 -0.000) 3.200 3.758 ( -2.381 -2.551 -0.000) 3.490 4.031 ( 0.412 1.306 0.000) 1.370 4.170 ( 2.950 2.213 0.000) 3.688 4.239 ( -0.494 -0.187 -0.000) 0.528 4.444 ( -1.978 -2.516 -0.000) 3.201 4.749 ( 0.170 1.014 0.000) 1.028 4.894 ( 2.252 0.263 0.000) 2.267 4.978 ( 0.770 1.787 0.000) 1.946 5.186 ( -1.574 -0.361 -0.000) 1.614 5.202 ( -0.629 -1.619 -0.000) 1.737 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 7.653 2.980 -4.681) 9.453 0.918 ( 7.837 -2.039 2.897) 8.600 1.200 ( 0.052 2.148 6.514) 6.860 1.327 ( -3.096 -3.808 -0.633) 4.948 1.385 ( -0.114 -5.922 -0.644) 5.958 1.513 ( 2.341 -2.948 0.657) 3.821 1.659 ( 0.443 -1.986 1.546) 2.556 1.728 ( 1.912 -0.883 0.504) 2.165 2.117 ( -0.484 4.437 -1.493) 4.707 2.958 ( 4.195 3.407 1.150) 5.525 3.361 ( -5.675 2.474 -2.552) 6.696 3.620 ( -2.248 -0.524 -1.402) 2.701 4.101 ( 2.771 -2.733 -0.283) 3.902 4.176 ( -1.671 1.446 1.625) 2.743 4.287 ( -0.793 0.398 0.082) 0.891 4.352 ( -0.600 2.712 1.041) 2.967 4.824 ( 2.241 -1.948 0.014) 2.969 4.963 ( 0.331 -0.115 -0.397) 0.530 5.025 ( -0.020 -0.941 0.515) 1.073 5.075 ( -0.906 -0.439 -0.017) 1.007 5.206 ( -0.161 0.625 -0.257) 0.695 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -6.754 1.509 1.379) 7.057 1.031 ( -4.223 -5.901 -5.826) 9.306 1.225 ( -1.190 -2.372 -1.912) 3.271 1.319 ( -1.648 -4.362 -1.033) 4.776 1.394 ( 0.813 -3.923 0.656) 4.060 1.542 ( 3.979 -0.545 3.180) 5.123 1.668 ( -2.464 0.976 1.334) 2.967 1.737 ( -0.413 -1.597 -2.863) 3.305 2.089 ( -1.068 5.939 1.220) 6.156 2.992 ( -3.839 3.832 -2.709) 6.063 3.321 ( 5.789 2.049 2.402) 6.594 3.578 ( 0.317 -1.498 1.623) 2.231 4.085 ( -2.920 -1.775 0.942) 3.545 4.218 ( 0.521 1.223 -0.087) 1.332 4.289 ( 3.346 -0.158 -1.648) 3.733 4.380 ( 1.622 2.615 -1.611) 3.474 4.846 ( -2.610 -1.588 0.174) 3.060 4.894 ( -0.848 -0.666 0.791) 1.337 5.046 ( 0.258 -0.249 -0.569) 0.672 5.119 ( 1.944 -1.939 -0.304) 2.763 5.185 ( 0.037 1.757 -0.267) 1.777 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -8.506 6.771 -5.020) 11.975 0.524 ( -5.427 6.971 -10.073) 13.398 0.974 ( -12.586 12.909 -13.684) 22.634 1.328 ( 1.208 0.746 2.117) 2.549 1.404 ( -2.239 -0.535 1.787) 2.914 1.505 ( 1.146 -0.032 2.702) 2.935 1.685 ( 0.596 -3.027 0.701) 3.164 1.711 ( 2.194 -0.049 -0.071) 2.196 2.140 ( 0.165 -0.287 3.149) 3.167 2.871 ( -0.615 0.642 -1.654) 1.878 3.558 ( 2.710 -2.912 0.410) 3.998 3.709 ( 2.391 -2.339 3.992) 5.208 4.023 ( -0.449 0.735 0.341) 0.926 4.136 ( -4.033 3.576 1.030) 5.487 4.314 ( 1.901 -1.927 -4.255) 5.043 4.489 ( 3.531 -3.205 -3.107) 5.692 4.751 ( -0.946 0.193 -0.127) 0.973 4.888 ( -0.507 2.382 0.787) 2.559 4.994 ( -1.577 0.702 -1.549) 2.319 5.093 ( -2.213 1.756 3.487) 4.488 5.281 ( 3.607 -3.423 -2.898) 5.755 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 6.169 5.680 0.000) 8.385 1.024 ( 10.961 10.299 0.000) 15.041 1.172 ( 4.388 0.379 0.000) 4.405 1.240 ( -7.162 -3.755 -0.000) 8.087 1.356 ( 0.922 -3.072 -0.000) 3.207 1.461 ( -8.115 -0.756 -0.000) 8.150 1.548 ( -4.187 -5.951 -0.000) 7.276 1.694 ( 3.448 2.951 0.000) 4.538 2.181 ( 1.367 1.186 0.000) 1.810 2.945 ( 3.774 3.749 0.000) 5.320 3.504 ( -0.525 0.438 0.000) 0.684 3.661 ( -1.661 -2.515 -0.000) 3.014 4.054 ( -0.393 0.686 0.000) 0.791 4.216 ( -1.812 -0.294 -0.000) 1.835 4.264 ( 2.227 -0.009 0.000) 2.227 4.375 ( 0.422 -0.152 0.000) 0.448 4.772 ( -0.144 1.012 0.000) 1.022 4.930 ( 1.552 -0.705 0.000) 1.704 5.020 ( -0.173 0.464 0.000) 0.496 5.100 ( -3.169 -1.784 -0.000) 3.636 5.207 ( 1.526 0.866 0.000) 1.755 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -2.256 -2.669 3.117) 4.683 1.071 ( 1.060 -0.387 -4.890) 5.019 1.141 ( -2.194 -6.481 0.681) 6.876 1.216 ( 0.061 -5.795 1.753) 6.055 1.327 ( 5.165 -0.289 2.315) 5.668 1.408 ( 0.036 -6.075 -2.692) 6.645 1.529 ( -0.713 -4.981 5.095) 7.161 1.755 ( -0.449 -0.793 -3.508) 3.625 2.252 ( 0.501 6.601 1.212) 6.731 3.150 ( 4.483 5.553 1.006) 7.208 3.357 ( -3.411 5.429 -3.203) 7.167 3.568 ( -2.643 -0.324 -0.189) 2.669 4.082 ( -0.427 -2.791 -0.297) 2.839 4.144 ( 1.176 -1.746 0.906) 2.292 4.296 ( 0.195 2.024 -0.068) 2.035 4.450 ( 1.391 3.652 0.454) 3.934 4.812 ( 0.769 -2.743 0.417) 2.880 4.901 ( -2.516 -1.102 -0.057) 2.748 4.998 ( 1.106 -2.055 0.064) 2.335 5.072 ( 0.624 -1.266 -0.531) 1.508 5.245 ( -0.007 2.878 -0.120) 2.880 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -3.892 2.908 -0.613) 4.897 0.846 ( -2.123 1.749 -4.981) 5.690 1.197 ( 2.751 -1.353 -0.162) 3.070 1.270 ( 1.659 -0.488 -0.727) 1.876 1.341 ( 0.565 -1.635 0.488) 1.797 1.588 ( 3.249 -4.072 0.195) 5.213 1.646 ( -1.158 0.720 3.844) 4.079 1.728 ( 1.451 -0.093 -5.088) 5.292 2.139 ( -5.176 4.615 1.822) 7.170 3.001 ( -4.333 4.644 -3.358) 7.185 3.428 ( 1.530 -1.778 1.990) 3.076 3.544 ( 1.366 -1.488 3.555) 4.088 4.035 ( 0.154 0.351 -0.117) 0.401 4.238 ( -0.987 0.542 -0.209) 1.145 4.332 ( 1.603 -1.576 -1.518) 2.712 4.427 ( -0.217 -0.057 -1.396) 1.414 4.775 ( -0.696 0.135 -0.147) 0.724 4.909 ( 0.734 1.479 0.973) 1.917 5.050 ( 0.732 -0.722 -1.362) 1.707 5.081 ( 0.145 -1.965 0.126) 1.974 5.224 ( 0.234 0.252 -0.460) 0.575 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -1.709 -1.332 -0.000) 2.167 1.023 ( -0.299 -3.820 -0.000) 3.832 1.115 ( -3.058 -4.405 -0.000) 5.363 1.165 ( -8.415 -5.330 -0.000) 9.961 1.209 ( -4.143 -4.625 -0.000) 6.209 1.342 ( -0.190 -0.354 -0.000) 0.402 1.482 ( 3.193 4.524 0.000) 5.537 1.804 ( 0.973 1.240 0.000) 1.576 2.279 ( 3.184 2.918 0.000) 4.319 3.135 ( 5.189 5.141 0.000) 7.304 3.526 ( -1.400 0.472 -0.000) 1.477 3.619 ( 1.695 0.116 0.000) 1.699 4.025 ( -1.793 -1.705 -0.000) 2.474 4.128 ( -2.445 -1.902 -0.000) 3.098 4.312 ( 1.902 1.160 0.000) 2.228 4.449 ( 2.655 2.083 0.000) 3.375 4.770 ( -1.271 -0.155 -0.000) 1.281 4.915 ( -0.522 -1.672 -0.000) 1.752 4.974 ( -2.426 -0.705 -0.000) 2.526 5.045 ( 0.218 -0.825 -0.000) 0.853 5.280 ( 1.958 1.883 0.000) 2.717 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.648 -0.408 2.501) 2.616 0.915 ( -0.064 -0.257 0.322) 0.417 1.099 ( 2.775 -3.613 0.415) 4.574 1.248 ( 3.374 -2.431 0.401) 4.178 1.278 ( 4.975 -5.151 -0.215) 7.164 1.369 ( 3.312 -2.480 5.214) 6.656 1.520 ( -0.442 0.283 -1.691) 1.770 1.728 ( 1.040 -0.624 -4.999) 5.144 2.328 ( -3.644 3.294 1.894) 5.265 3.281 ( -2.388 2.503 -0.615) 3.513 3.399 ( -1.289 2.762 -1.837) 3.559 3.508 ( -3.490 2.148 0.246) 4.105 4.023 ( 0.835 -1.409 -0.143) 1.644 4.160 ( 3.763 -2.796 0.053) 4.688 4.327 ( -1.112 0.887 0.219) 1.439 4.501 ( -1.920 1.050 0.689) 2.294 4.774 ( 1.032 -0.645 0.096) 1.221 4.882 ( 0.885 0.071 0.159) 0.902 4.985 ( 2.140 -1.943 -0.431) 2.923 5.054 ( 0.234 -1.125 -0.283) 1.183 5.280 ( -1.779 1.742 -0.114) 2.493 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -1.011 6.664 1.554) 6.917 1.018 ( 5.792 4.829 -4.800) 8.939 1.281 ( 2.574 0.081 1.566) 3.014 1.324 ( 3.068 1.904 -3.030) 4.713 1.371 ( 4.226 0.486 0.362) 4.269 1.520 ( 0.916 -4.704 0.490) 4.818 1.661 ( -0.571 2.313 1.132) 2.637 1.767 ( 1.591 0.135 -2.914) 3.322 2.075 ( -6.201 1.393 2.501) 6.830 2.999 ( -4.052 3.936 -2.961) 6.378 3.316 ( -1.757 -5.992 1.523) 6.427 3.576 ( 1.359 -0.080 2.772) 3.088 4.100 ( 2.805 2.364 -0.254) 3.678 4.199 ( -2.238 -0.443 -0.171) 2.287 4.297 ( -0.145 -2.431 -1.058) 2.655 4.373 ( -2.182 -2.065 -0.863) 3.126 4.824 ( 1.542 2.329 -0.006) 2.793 4.950 ( 0.217 0.724 0.828) 1.121 5.037 ( 0.310 -0.213 -0.653) 0.753 5.084 ( 1.674 -1.029 -0.911) 2.166 5.200 ( -1.166 -0.736 0.251) 1.402 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.598 8.490 0.653) 8.536 0.926 ( -0.126 6.292 -0.549) 6.318 1.145 ( 0.527 -0.338 -5.139) 5.177 1.312 ( -3.733 -1.971 -0.070) 4.222 1.412 ( -4.553 0.581 0.360) 4.604 1.584 ( -3.834 -0.876 0.817) 4.017 1.635 ( -1.115 2.676 -2.327) 3.718 1.719 ( -0.447 2.639 0.013) 2.677 2.112 ( 4.322 -1.282 0.839) 4.586 2.956 ( 3.335 4.269 -0.924) 5.495 3.379 ( 3.200 -5.414 2.828) 6.895 3.606 ( -1.182 -2.511 1.057) 2.970 4.105 ( -1.670 2.761 0.969) 3.369 4.215 ( 0.674 -0.695 -0.423) 1.057 4.247 ( 0.329 -1.646 -1.872) 2.514 4.349 ( 2.414 -0.788 -1.369) 2.885 4.850 ( -1.751 2.307 0.201) 2.903 4.907 ( -0.559 0.815 0.430) 1.078 5.037 ( -0.253 0.272 -0.303) 0.479 5.113 ( -0.915 -2.050 -0.292) 2.264 5.186 ( 0.801 0.292 0.346) 0.920 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.654 3.330 2.507) 4.941 1.010 ( 0.724 -1.411 -2.324) 2.813 1.144 ( 5.751 1.544 3.124) 6.725 1.247 ( 5.437 -1.962 -0.076) 5.781 1.340 ( -1.070 -4.053 -2.285) 4.774 1.406 ( 7.929 1.264 2.791) 8.501 1.542 ( 5.223 0.369 1.977) 5.597 1.764 ( 1.198 0.021 -3.795) 3.980 2.240 ( -7.297 -0.167 1.674) 7.488 3.151 ( -5.306 -4.901 0.785) 7.266 3.388 ( -5.945 3.935 -4.195) 8.272 3.540 ( 0.584 2.428 0.811) 2.625 4.080 ( 3.813 1.003 -0.252) 3.950 4.164 ( 1.581 -1.578 0.285) 2.252 4.287 ( -2.274 -0.639 0.396) 2.395 4.432 ( -4.017 -0.823 1.016) 4.224 4.825 ( 2.482 0.507 -0.104) 2.535 4.902 ( 1.291 -0.639 -0.132) 1.447 5.020 ( 2.259 -0.044 -0.877) 2.424 5.049 ( 1.326 0.039 0.533) 1.430 5.242 ( -3.141 -0.106 -0.022) 3.143 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -16.438 -0.270 -0.000) 16.440 0.353 ( -16.507 -0.511 -0.000) 16.515 0.517 ( -24.646 0.425 -0.000) 24.650 1.356 ( -0.886 -1.479 -0.000) 1.724 1.400 ( -4.389 1.577 -0.000) 4.664 1.564 ( 4.090 -0.199 0.000) 4.095 1.711 ( 3.322 0.212 0.000) 3.328 1.738 ( 0.719 -0.186 0.000) 0.742 2.172 ( 1.192 0.060 0.000) 1.194 2.842 ( -0.544 -0.002 -0.000) 0.544 3.583 ( 3.612 0.064 0.000) 3.613 3.786 ( 2.901 -0.049 0.000) 2.902 4.034 ( -2.484 0.749 -0.000) 2.595 4.124 ( -1.614 -0.693 -0.000) 1.756 4.243 ( 0.522 0.162 0.000) 0.547 4.459 ( 3.420 -0.247 0.000) 3.429 4.761 ( -2.253 0.586 -0.000) 2.328 4.870 ( -1.203 -1.135 -0.000) 1.654 4.968 ( -1.484 0.499 -0.000) 1.566 5.192 ( 0.869 0.145 0.000) 0.881 5.221 ( 1.203 -0.057 0.000) 1.205 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 7.745 -0.505 9.798) 12.500 0.540 ( 11.810 0.376 13.532) 17.965 0.768 ( 16.768 0.081 17.267) 24.069 1.341 ( 1.155 1.564 -1.428) 2.412 1.372 ( 3.907 -1.743 -2.399) 4.905 1.526 ( -3.042 0.335 -3.710) 4.810 1.695 ( -2.820 -0.625 -1.823) 3.416 1.731 ( 0.383 0.500 -0.940) 1.132 2.142 ( -1.336 -0.047 -3.428) 3.679 2.865 ( 0.017 0.007 2.008) 2.008 3.586 ( -4.304 -0.053 -0.237) 4.311 3.737 ( -2.665 -0.021 -3.590) 4.471 4.032 ( 2.130 0.402 -0.144) 2.172 4.074 ( 4.480 -0.434 -1.234) 4.667 4.340 ( -4.477 -0.026 4.498) 6.346 4.524 ( -6.438 0.144 4.111) 7.640 4.759 ( 1.989 -0.526 -0.169) 2.064 4.863 ( 2.428 1.034 -1.137) 2.874 4.981 ( 1.163 -0.483 1.391) 1.876 5.063 ( 5.013 -0.095 -3.600) 6.172 5.326 ( -5.699 0.044 3.071) 6.474 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 7.152 -0.508 -0.077) 7.171 1.099 ( 4.140 -0.743 4.977) 6.517 1.254 ( -0.885 1.870 1.872) 2.790 1.394 ( 2.955 0.781 3.689) 4.791 1.448 ( -1.424 -0.914 -2.411) 2.946 1.525 ( -0.326 -1.482 -3.862) 4.149 1.631 ( 4.771 0.442 3.252) 5.791 1.764 ( 1.443 1.105 -0.313) 1.844 2.021 ( -0.797 -0.717 -2.782) 2.981 2.955 ( 3.286 0.206 2.408) 4.079 3.299 ( -6.792 -0.123 -1.590) 6.976 3.593 ( -0.843 -0.125 -2.005) 2.178 4.125 ( 2.742 1.726 -0.770) 3.330 4.179 ( 0.741 -1.846 0.084) 1.991 4.291 ( -1.834 0.127 1.988) 2.707 4.354 ( -4.466 -0.076 1.184) 4.621 4.849 ( 2.236 -0.849 -0.292) 2.410 4.929 ( 1.719 2.068 -0.748) 2.791 5.043 ( 0.457 -0.398 0.521) 0.799 5.118 ( -2.151 -1.510 1.318) 2.940 5.182 ( -0.753 0.859 -0.509) 1.251 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -9.343 0.184 3.703) 10.052 0.963 ( -7.597 0.057 -6.930) 10.283 1.147 ( 0.689 -1.775 -6.609) 6.878 1.354 ( 4.151 -0.435 -1.666) 4.494 1.478 ( -5.113 -0.248 -0.117) 5.120 1.560 ( -3.650 3.965 1.810) 5.685 1.650 ( -2.494 -1.505 2.955) 4.149 1.754 ( -1.021 -0.410 -1.208) 1.634 2.065 ( 2.789 -0.163 1.514) 3.177 2.922 ( -3.747 -0.047 -0.889) 3.851 3.340 ( 6.642 0.483 2.137) 6.994 3.622 ( 2.860 -0.367 0.844) 3.005 4.133 ( -1.898 -0.921 -0.119) 2.113 4.172 ( -0.869 2.412 -0.514) 2.615 4.266 ( -0.051 -1.461 -0.171) 1.472 4.324 ( 3.142 0.006 -1.681) 3.563 4.855 ( -1.930 0.975 0.259) 2.178 4.940 ( -1.569 -2.116 0.322) 2.654 5.036 ( -1.009 0.310 -0.146) 1.066 5.095 ( 2.348 1.527 -0.838) 2.923 5.196 ( 0.336 -0.708 0.794) 1.116 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 11.885 5.293 -2.768) 13.301 0.723 ( 10.793 -0.531 5.648) 12.193 1.183 ( 6.028 6.229 7.577) 11.513 1.332 ( -1.569 -5.235 -2.642) 6.070 1.385 ( 1.825 -0.869 -0.635) 2.119 1.516 ( -1.479 0.839 3.007) 3.455 1.632 ( 0.037 0.761 -1.311) 1.517 1.712 ( 0.087 -3.177 1.898) 3.702 2.130 ( -0.655 1.727 -2.475) 3.088 2.896 ( 2.032 2.068 1.212) 3.142 3.473 ( -5.233 0.176 -1.521) 5.452 3.663 ( -2.132 -1.734 -3.407) 4.378 4.053 ( 1.992 -1.585 -0.095) 2.547 4.187 ( 1.071 3.012 -0.175) 3.202 4.287 ( -0.368 0.689 2.580) 2.696 4.410 ( -4.137 -0.717 2.100) 4.694 4.778 ( 2.129 -1.290 0.009) 2.490 4.935 ( 2.076 0.236 -0.466) 2.140 5.012 ( 1.014 1.009 1.003) 1.748 5.105 ( -0.853 -0.593 -1.578) 1.889 5.222 ( -1.924 -0.928 1.232) 2.466 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.904 0.935 -0.539) 1.408 1.059 ( -0.005 -5.535 -0.231) 5.540 1.272 ( -2.174 1.520 -1.550) 3.072 1.325 ( 0.929 -7.905 1.663) 8.131 1.414 ( -2.885 -3.195 -5.258) 6.795 1.451 ( 3.692 -3.371 5.754) 7.622 1.692 ( 0.415 -1.189 -0.453) 1.339 1.751 ( -1.182 -3.190 0.890) 3.517 2.097 ( 0.463 7.668 -0.740) 7.718 3.051 ( -0.402 4.360 0.094) 4.380 3.243 ( 0.368 2.971 0.492) 3.034 3.577 ( 0.010 -0.831 -0.527) 0.984 4.137 ( -0.733 -2.430 0.494) 2.586 4.185 ( 1.073 -0.553 0.442) 1.286 4.257 ( -0.617 0.990 -0.441) 1.247 4.362 ( 0.398 4.058 -0.542) 4.113 4.861 ( 1.031 -1.367 0.074) 1.714 4.931 ( -2.320 -1.519 0.166) 2.778 5.037 ( 0.428 -1.057 0.193) 1.157 5.082 ( 1.034 -0.568 0.019) 1.180 5.193 ( -0.330 1.507 -0.298) 1.572 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -10.966 3.683 -0.260) 11.571 0.724 ( -11.784 1.008 -3.703) 12.393 1.157 ( -3.339 5.031 -5.711) 8.311 1.316 ( -0.800 -2.173 0.511) 2.372 1.404 ( 0.841 -3.493 0.052) 3.593 1.544 ( -4.235 2.868 -0.574) 5.147 1.637 ( 3.353 -0.196 -0.215) 3.366 1.693 ( -0.363 -3.401 -1.153) 3.609 2.132 ( 0.669 1.644 2.187) 2.817 2.895 ( -1.953 2.056 -1.130) 3.052 3.482 ( 4.675 0.321 1.631) 4.962 3.657 ( 2.614 -1.914 3.177) 4.537 4.053 ( -2.233 -1.212 1.150) 2.789 4.199 ( -2.020 2.791 -0.008) 3.445 4.281 ( 1.326 0.515 -3.260) 3.557 4.403 ( 4.287 -0.699 -2.351) 4.939 4.793 ( -2.871 -1.712 0.191) 3.348 4.895 ( -0.415 1.099 0.409) 1.244 5.024 ( -1.148 0.538 -0.804) 1.501 5.129 ( -0.983 -0.443 1.572) 1.906 5.210 ( 2.995 -0.993 -1.397) 3.451 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.601 12.543 0.000) 12.557 0.793 ( 11.021 12.226 0.000) 16.460 1.046 ( 7.211 10.146 0.000) 12.447 1.320 ( -1.695 -0.715 -0.000) 1.839 1.407 ( -4.536 -3.865 -0.000) 5.959 1.549 ( -0.017 2.996 0.000) 2.996 1.628 ( -1.924 -2.539 -0.000) 3.185 1.678 ( -3.435 -0.012 -0.000) 3.435 2.154 ( 1.351 -1.278 -0.000) 1.860 2.884 ( 2.176 2.210 0.000) 3.101 3.499 ( 0.668 -3.769 -0.000) 3.828 3.695 ( -1.574 -3.587 -0.000) 3.917 4.071 ( -1.294 2.359 0.000) 2.690 4.203 ( 3.405 0.971 0.000) 3.541 4.237 ( -0.285 -0.104 -0.000) 0.304 4.373 ( -0.035 -3.652 -0.000) 3.652 4.795 ( -1.935 3.028 0.000) 3.593 4.899 ( 1.287 0.421 0.000) 1.354 5.016 ( 0.478 1.545 0.000) 1.617 5.157 ( -1.265 -2.439 -0.000) 2.747 5.186 ( -0.325 0.089 -0.000) 0.336 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 5.230 -1.991 2.246) 6.031 1.014 ( 4.113 5.569 -7.974) 10.560 1.165 ( -0.020 -7.238 -0.092) 7.238 1.234 ( 0.078 -1.241 1.403) 1.875 1.318 ( -4.701 -2.722 0.959) 5.517 1.416 ( -2.354 -6.133 1.837) 6.821 1.561 ( -2.069 -5.642 6.339) 8.735 1.750 ( 1.416 1.392 -2.123) 2.907 2.219 ( 2.339 5.286 0.733) 5.827 3.048 ( 5.146 5.271 1.668) 7.553 3.428 ( -3.244 3.793 -3.433) 6.058 3.604 ( -0.963 -1.037 -2.182) 2.601 4.052 ( 1.400 -2.029 -0.544) 2.525 4.187 ( -3.189 -0.972 1.791) 3.784 4.293 ( 0.128 0.739 0.230) 0.785 4.416 ( 1.709 3.292 1.285) 3.926 4.787 ( 1.273 -1.413 0.249) 1.918 4.942 ( -0.380 -1.694 -0.662) 1.858 4.999 ( -1.704 -1.413 0.529) 2.276 5.063 ( -0.042 -0.903 -0.264) 0.941 5.235 ( 0.951 2.209 0.024) 2.405 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -5.568 1.469 3.747) 6.870 0.929 ( -4.607 -2.864 -3.051) 6.224 1.155 ( 1.172 -3.557 -0.942) 3.862 1.252 ( -0.199 -2.508 -0.964) 2.695 1.323 ( 1.576 -3.394 -1.455) 4.015 1.496 ( 5.301 -3.960 0.169) 6.619 1.637 ( 1.395 -3.165 2.036) 4.013 1.693 ( 1.532 -2.896 -1.189) 3.485 2.231 ( -3.412 7.195 -0.228) 7.966 3.098 ( -4.845 6.283 -3.622) 8.721 3.376 ( 3.265 3.063 3.295) 5.559 3.542 ( -0.782 -1.755 1.780) 2.620 4.052 ( -1.713 -1.656 0.315) 2.404 4.210 ( 3.515 -1.969 -0.399) 4.048 4.299 ( 0.755 1.282 -0.731) 1.658 4.445 ( -0.849 3.397 -1.429) 3.782 4.803 ( -1.820 -2.045 0.093) 2.739 4.893 ( 0.612 0.128 0.812) 1.025 5.025 ( 1.381 -2.078 -0.234) 2.506 5.072 ( 0.733 -1.940 -0.520) 2.138 5.233 ( -0.777 2.598 -0.188) 2.718 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.744 6.225 0.000) 6.269 1.038 ( -0.854 -6.536 -0.000) 6.592 1.155 ( 3.092 0.403 0.000) 3.118 1.266 ( -3.169 2.563 0.000) 4.076 1.304 ( -1.657 -0.813 -0.000) 1.845 1.406 ( -10.952 -4.408 -0.000) 11.806 1.503 ( -4.708 1.382 -0.000) 4.906 1.767 ( 2.588 3.416 0.000) 4.285 2.203 ( 4.155 1.001 0.000) 4.274 3.032 ( 4.891 5.008 0.000) 7.000 3.498 ( 4.080 -1.342 0.000) 4.295 3.602 ( -0.573 -3.389 -0.000) 3.437 4.079 ( -2.857 1.581 -0.000) 3.265 4.172 ( -1.787 -3.032 -0.000) 3.519 4.267 ( 2.263 0.529 0.000) 2.324 4.391 ( 3.051 1.425 0.000) 3.367 4.806 ( -2.255 1.919 0.000) 2.961 4.914 ( 0.342 -0.903 -0.000) 0.966 5.023 ( -1.155 0.134 -0.000) 1.163 5.064 ( -2.784 -1.685 -0.000) 3.255 5.230 ( 2.771 1.098 0.000) 2.981 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -0.939 -1.179 5.606) 5.805 0.975 ( -5.143 -4.032 1.005) 6.612 1.073 ( -0.563 -5.388 -0.180) 5.420 1.134 ( 4.015 -2.397 0.291) 4.685 1.234 ( 0.906 -4.506 3.843) 5.991 1.334 ( 0.885 -3.027 1.451) 3.471 1.509 ( 1.538 2.170 -2.566) 3.696 1.732 ( -1.271 -1.399 -6.487) 6.757 2.359 ( 0.486 3.812 2.804) 4.757 3.258 ( 3.843 4.792 2.389) 6.591 3.443 ( -2.765 1.997 -2.861) 4.452 3.580 ( -2.409 2.095 -2.437) 4.017 4.013 ( 0.467 -3.643 -0.379) 3.692 4.109 ( 0.234 -1.510 0.773) 1.712 4.337 ( 0.246 1.713 0.197) 1.741 4.511 ( 0.883 2.239 1.443) 2.806 4.762 ( 0.081 -1.970 0.404) 2.013 4.884 ( -0.987 -0.506 -0.481) 1.208 4.958 ( 0.457 -1.732 -0.039) 1.792 5.049 ( 0.282 -0.828 -0.305) 0.927 5.299 ( 0.024 2.156 -0.131) 2.160 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -2.371 5.348 4.716) 7.514 0.919 ( 2.894 4.227 -2.417) 5.664 1.173 ( 4.898 -0.981 -0.359) 5.008 1.281 ( 4.069 0.899 -1.433) 4.406 1.317 ( 1.068 -0.042 -1.080) 1.520 1.466 ( 4.021 -7.321 -2.228) 8.644 1.642 ( 2.386 -0.781 4.274) 4.957 1.702 ( 4.135 -2.008 -2.838) 5.402 2.226 ( -7.612 3.484 0.274) 8.376 3.105 ( -6.077 5.111 -3.866) 8.831 3.366 ( -3.012 -3.598 2.121) 5.150 3.546 ( 1.459 0.933 3.157) 3.601 4.049 ( 2.130 1.156 -0.190) 2.431 4.214 ( 1.380 -2.847 -0.681) 3.236 4.301 ( -0.901 -0.887 -0.449) 1.342 4.438 ( -3.757 0.807 -0.669) 3.901 4.793 ( 1.349 1.487 -0.299) 2.030 4.926 ( 1.827 -0.144 0.808) 2.002 5.014 ( 1.859 -1.764 -0.942) 2.730 5.060 ( 0.755 -0.392 0.007) 0.850 5.235 ( -2.254 0.666 -0.020) 2.351 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -3.500 -1.185 -0.000) 3.695 0.974 ( -5.602 -6.242 -0.000) 8.387 1.029 ( -2.256 2.354 0.000) 3.261 1.147 ( -4.401 -0.122 -0.000) 4.402 1.166 ( -5.275 3.455 -0.000) 6.306 1.341 ( -3.863 0.126 -0.000) 3.865 1.555 ( 4.011 1.720 0.000) 4.364 1.808 ( 0.163 -0.785 -0.000) 0.802 2.318 ( 3.411 0.759 0.000) 3.495 3.231 ( 3.925 4.147 0.000) 5.710 3.494 ( -1.206 -2.891 -0.000) 3.132 3.598 ( 6.201 -3.185 0.000) 6.971 4.004 ( -3.388 0.046 -0.000) 3.388 4.117 ( -2.543 0.972 -0.000) 2.723 4.328 ( 2.137 0.335 0.000) 2.163 4.482 ( 2.426 1.155 0.000) 2.687 4.769 ( -2.692 -0.068 -0.000) 2.693 4.891 ( -0.265 -0.678 -0.000) 0.728 4.968 ( -2.710 0.252 -0.000) 2.722 5.040 ( 0.238 0.351 0.000) 0.424 5.300 ( 2.253 0.041 0.000) 2.254 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.753 1.474 5.578) 5.819 0.976 ( 2.326 5.292 -0.033) 5.781 1.044 ( 3.873 -1.598 1.365) 4.406 1.147 ( 4.669 -2.833 -0.154) 5.463 1.248 ( 5.357 -0.259 5.585) 7.743 1.334 ( 2.587 -1.317 0.396) 2.929 1.512 ( -1.802 -1.388 -3.045) 3.800 1.734 ( 1.640 1.204 -6.635) 6.940 2.356 ( -4.085 -0.446 2.883) 5.020 3.256 ( -4.801 -3.849 2.238) 6.548 3.462 ( -0.237 2.945 -2.816) 4.082 3.565 ( -3.710 2.150 -2.503) 4.965 4.005 ( 3.285 -0.005 0.074) 3.286 4.121 ( 2.327 -0.662 0.255) 2.433 4.334 ( -1.994 -0.262 0.425) 2.056 4.503 ( -2.819 -0.758 1.631) 3.344 4.771 ( 2.555 0.062 0.106) 2.558 4.885 ( 0.523 0.403 -0.501) 0.829 4.965 ( 2.406 -0.131 -0.278) 2.426 5.040 ( 0.009 -0.235 0.034) 0.238 5.299 ( -2.208 -0.028 -0.120) 2.211 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -1.159 -4.039 0.582) 4.242 1.037 ( -2.593 4.774 -1.437) 5.620 1.200 ( 0.917 2.795 -5.299) 6.061 1.298 ( 0.399 1.320 -3.243) 3.524 1.405 ( -8.199 -0.544 4.260) 9.256 1.556 ( -5.966 -2.003 2.409) 6.739 1.659 ( -4.919 -0.278 -1.127) 5.054 1.780 ( -0.209 2.610 1.200) 2.880 2.082 ( 7.482 -1.805 -0.602) 7.721 3.056 ( 3.810 4.746 0.301) 6.093 3.279 ( 4.317 -3.680 2.482) 6.192 3.556 ( -0.848 -2.388 -1.277) 2.837 4.143 ( -1.811 -0.280 0.232) 1.847 4.176 ( -0.083 -0.698 -1.203) 1.394 4.262 ( -0.110 2.474 0.797) 2.602 4.352 ( 3.628 0.762 -0.439) 3.733 4.862 ( -1.183 -1.076 0.040) 1.600 4.934 ( -1.592 1.389 0.098) 2.115 5.041 ( -0.526 0.246 0.106) 0.590 5.084 ( -0.800 -0.349 0.092) 0.878 5.192 ( 1.194 0.123 0.178) 1.214 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.938 3.437 0.000) 3.563 0.960 ( 5.332 6.069 0.000) 8.078 1.079 ( 0.834 6.953 0.000) 7.003 1.121 ( -3.824 1.403 -0.000) 4.074 1.179 ( -1.716 4.910 0.000) 5.201 1.331 ( 0.162 3.875 0.000) 3.878 1.547 ( -1.864 -5.034 -0.000) 5.368 1.804 ( 0.861 -0.551 0.000) 1.023 2.321 ( -0.804 -3.045 -0.000) 3.149 3.232 ( -4.122 -3.984 -0.000) 5.733 3.478 ( 2.876 -0.831 0.000) 2.993 3.608 ( 3.213 -4.324 -0.000) 5.386 4.018 ( -0.337 3.976 0.000) 3.991 4.099 ( -0.712 1.315 0.000) 1.495 4.335 ( -0.267 -1.573 -0.000) 1.596 4.491 ( -1.286 -1.728 -0.000) 2.154 4.758 ( -0.061 1.874 0.000) 1.875 4.890 ( 1.312 0.234 0.000) 1.333 4.959 ( -0.675 1.757 0.000) 1.882 5.052 ( -0.365 0.938 0.000) 1.007 5.301 ( -0.039 -2.188 -0.000) 2.188 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 1.626 -5.511 2.144) 6.133 1.000 ( -3.951 -0.521 -5.084) 6.459 1.134 ( 2.209 -2.191 -0.109) 3.113 1.224 ( 3.341 1.610 0.371) 3.728 1.333 ( 3.156 2.047 -0.776) 3.841 1.460 ( 8.410 3.911 3.444) 9.894 1.549 ( 4.539 0.849 4.919) 6.747 1.751 ( -1.510 -1.728 -2.115) 3.121 2.215 ( -5.465 -1.959 1.041) 5.898 3.046 ( -5.317 -5.108 1.463) 7.517 3.454 ( -3.732 2.236 -3.762) 5.752 3.580 ( 1.077 1.830 -1.799) 2.783 4.064 ( 2.363 -1.739 -0.913) 3.073 4.193 ( 2.090 3.300 1.294) 4.115 4.279 ( -2.037 -0.112 1.032) 2.286 4.410 ( -3.360 -1.253 1.694) 3.966 4.805 ( 2.172 -1.921 -0.084) 2.900 4.908 ( -0.245 0.831 -0.558) 1.031 5.023 ( 1.544 0.345 0.003) 1.582 5.065 ( 2.453 1.355 0.147) 2.806 5.230 ( -2.761 -0.992 0.069) 2.934 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -1.086 -0.002 1.793) 2.097 0.980 ( -5.884 -3.392 3.034) 7.439 1.152 ( -2.552 1.996 -2.627) 4.171 1.295 ( -2.033 1.973 1.364) 3.144 1.354 ( -2.020 -1.092 -0.435) 2.337 1.473 ( -4.659 4.979 -2.981) 7.442 1.526 ( -2.909 -0.652 -1.921) 3.547 1.765 ( -2.426 0.201 1.768) 3.009 2.213 ( 7.707 -2.941 -0.700) 8.279 3.185 ( 6.109 -3.164 3.362) 7.657 3.355 ( 3.059 2.289 0.995) 3.948 3.487 ( -1.049 -2.391 -2.626) 3.703 4.056 ( -2.372 -0.935 0.338) 2.572 4.216 ( -0.772 2.401 -0.324) 2.543 4.307 ( 0.149 1.542 0.116) 1.553 4.443 ( 3.424 0.285 -0.046) 3.437 4.799 ( -1.309 -1.522 0.194) 2.017 4.912 ( -1.716 -0.330 -0.518) 1.822 5.035 ( -2.201 1.775 0.953) 2.984 5.062 ( -0.920 1.069 0.082) 1.412 5.236 ( 2.378 -0.545 0.029) 2.440 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -5.419 1.355 -0.000) 5.586 1.095 ( 4.567 0.555 0.000) 4.601 1.203 ( -4.722 -4.134 -0.000) 6.275 1.224 ( -1.278 6.054 0.000) 6.187 1.288 ( 7.190 2.826 0.000) 7.726 1.393 ( -1.813 6.628 0.000) 6.871 1.480 ( 2.020 5.624 0.000) 5.976 1.766 ( -2.909 -2.225 -0.000) 3.662 2.210 ( -1.494 -3.771 -0.000) 4.056 3.033 ( -4.954 -4.934 -0.000) 6.992 3.471 ( 2.761 -4.161 -0.000) 4.994 3.626 ( 2.149 0.578 0.000) 2.225 4.062 ( -1.451 1.993 0.000) 2.465 4.163 ( 3.141 0.742 0.000) 3.227 4.291 ( -0.637 -0.613 -0.000) 0.884 4.400 ( -2.002 -2.796 -0.000) 3.439 4.785 ( -1.137 1.426 0.000) 1.824 4.949 ( 0.351 1.543 0.000) 1.582 4.994 ( 1.738 1.204 0.000) 2.114 5.067 ( -0.031 1.091 0.000) 1.091 5.235 ( -1.102 -2.216 -0.000) 2.475 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 2.319 -3.319 5.656) 6.956 0.884 ( -5.420 -7.761 8.153) 12.493 1.260 ( -2.172 -1.973 -1.097) 3.133 1.293 ( -1.376 -0.830 0.795) 1.793 1.368 ( -2.187 -0.378 -1.109) 2.481 1.570 ( 5.596 -3.544 -1.286) 6.747 1.618 ( 0.924 1.300 1.483) 2.178 1.740 ( -0.005 -2.225 1.656) 2.773 2.054 ( 2.667 -0.592 -4.839) 5.557 2.934 ( 2.327 -2.283 2.427) 4.064 3.439 ( -0.022 5.554 -1.764) 5.827 3.591 ( -2.742 1.918 -2.921) 4.442 4.057 ( -1.921 -2.003 0.467) 2.814 4.185 ( 3.736 -1.814 -0.096) 4.154 4.338 ( 0.312 2.101 2.219) 3.072 4.447 ( -1.333 4.500 1.190) 4.842 4.778 ( -0.866 -2.014 0.030) 2.193 4.914 ( 0.471 -2.528 -1.429) 2.942 5.040 ( 1.167 0.064 1.615) 1.994 5.093 ( -1.002 -0.627 0.498) 1.283 5.242 ( -1.119 3.449 0.640) 3.682 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.887 1.293 0.930) 1.823 1.007 ( 4.512 8.103 3.335) 9.856 1.158 ( -2.163 1.534 -0.241) 2.662 1.261 ( -2.274 1.379 0.901) 2.808 1.389 ( 1.135 2.467 1.959) 3.348 1.425 ( -3.828 3.785 -4.916) 7.290 1.542 ( -1.721 3.108 -3.709) 5.136 1.749 ( -0.199 1.286 1.549) 2.024 2.227 ( 3.154 -6.579 -0.319) 7.303 3.175 ( 3.012 -6.558 3.376) 7.967 3.338 ( -2.504 -3.182 -0.366) 4.066 3.511 ( 2.532 1.687 -1.321) 3.317 4.048 ( 1.402 1.051 -0.109) 1.756 4.214 ( -3.584 2.046 0.068) 4.127 4.305 ( -1.026 -0.916 -0.020) 1.376 4.463 ( 0.252 -2.555 0.362) 2.593 4.802 ( 1.493 2.049 -0.061) 2.536 4.878 ( -0.257 -0.291 -0.582) 0.700 5.031 ( -2.083 2.177 0.367) 3.035 5.084 ( -0.559 1.930 0.619) 2.103 5.236 ( 0.700 -2.429 0.134) 2.531 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -12.892 -0.323 -0.000) 12.896 0.798 ( -12.577 -11.007 -0.000) 16.713 1.046 ( -11.056 -7.847 -0.000) 13.558 1.360 ( 3.722 3.182 0.000) 4.896 1.401 ( -2.558 2.922 0.000) 3.883 1.484 ( 4.423 1.262 0.000) 4.600 1.661 ( -1.559 0.013 -0.000) 1.559 1.671 ( 1.458 4.696 0.000) 4.917 2.155 ( 1.057 -1.392 -0.000) 1.748 2.884 ( -2.215 -2.181 -0.000) 3.109 3.491 ( 4.324 -0.583 0.000) 4.363 3.701 ( 3.146 1.469 0.000) 3.472 4.057 ( -1.959 1.094 -0.000) 2.244 4.192 ( 1.134 -2.214 -0.000) 2.488 4.253 ( -2.273 -0.807 -0.000) 2.412 4.384 ( 3.463 0.074 0.000) 3.464 4.778 ( -2.197 1.500 0.000) 2.660 4.938 ( -1.986 -0.430 -0.000) 2.032 5.002 ( -1.411 -0.886 -0.000) 1.666 5.131 ( 3.300 1.239 0.000) 3.525 5.203 ( -0.292 0.420 0.000) 0.512 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 3.819 -2.441 5.195) 6.894 0.894 ( 8.317 5.910 9.242) 13.766 1.220 ( -0.064 0.564 1.115) 1.251 1.298 ( 0.870 2.202 -0.720) 2.475 1.387 ( 1.076 3.129 -1.772) 3.753 1.572 ( 4.845 -6.061 -0.153) 7.761 1.622 ( -1.633 -1.549 -1.546) 2.730 1.725 ( 1.081 0.482 2.540) 2.802 2.064 ( 1.194 -2.576 -4.266) 5.125 2.931 ( 2.063 -2.294 2.363) 3.886 3.438 ( -5.294 -0.056 -2.541) 5.872 3.599 ( -2.002 2.907 -1.956) 4.036 4.038 ( 1.664 0.870 -0.365) 1.913 4.203 ( 2.195 -2.749 0.255) 3.527 4.343 ( -2.015 -0.245 2.520) 3.236 4.444 ( -4.455 1.225 1.384) 4.823 4.789 ( 2.590 1.235 -0.214) 2.877 4.880 ( 0.787 -1.031 -1.074) 1.684 5.047 ( 0.172 -0.691 1.397) 1.568 5.113 ( 2.106 0.707 0.148) 2.227 5.233 ( -4.196 1.117 0.881) 4.430 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 3.230 0.858 0.179) 3.347 1.056 ( -5.243 0.405 0.407) 5.274 1.248 ( 1.847 1.971 -3.547) 4.458 1.269 ( -3.997 -3.257 -5.073) 7.234 1.396 ( -0.446 10.847 3.336) 11.357 1.535 ( 0.700 4.733 4.441) 6.528 1.645 ( 1.351 5.138 -3.865) 6.570 1.763 ( -1.039 0.048 0.996) 1.440 2.110 ( 0.609 -7.026 0.482) 7.068 3.052 ( -4.181 -3.792 0.100) 5.645 3.262 ( 3.300 -3.535 1.899) 5.195 3.574 ( 2.190 0.138 -0.676) 2.296 4.119 ( 2.324 1.046 -1.161) 2.800 4.178 ( -3.144 1.536 0.012) 3.499 4.267 ( 0.134 -0.715 0.270) 0.776 4.373 ( -1.756 -3.747 0.476) 4.166 4.859 ( -1.079 1.655 -0.081) 1.977 4.927 ( 3.333 1.487 -0.221) 3.656 5.034 ( -1.230 1.454 -0.104) 1.907 5.085 ( -1.421 -0.305 0.238) 1.473 5.202 ( 0.374 -1.101 0.452) 1.247 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -13.888 -0.472 -0.000) 13.896 0.665 ( -14.411 -0.397 -0.000) 14.417 0.949 ( -16.424 0.308 -0.000) 16.427 1.355 ( 0.434 -1.667 -0.000) 1.723 1.461 ( 5.537 0.179 0.000) 5.540 1.509 ( -5.510 2.263 -0.000) 5.957 1.654 ( 1.067 -0.735 -0.000) 1.296 1.728 ( 0.141 0.052 0.000) 0.150 2.137 ( 2.300 -0.023 0.000) 2.300 2.861 ( -1.518 -0.007 -0.000) 1.518 3.488 ( 5.610 0.297 0.000) 5.618 3.715 ( 4.028 -0.226 0.000) 4.034 4.089 ( -2.754 0.886 -0.000) 2.893 4.152 ( -0.781 -0.178 -0.000) 0.801 4.241 ( -0.717 -0.328 -0.000) 0.788 4.377 ( 4.364 -0.403 0.000) 4.383 4.812 ( -2.622 1.094 -0.000) 2.841 4.903 ( -1.943 -2.056 -0.000) 2.828 5.003 ( -1.854 0.667 -0.000) 1.971 5.150 ( 3.052 0.779 0.000) 3.150 5.208 ( 0.199 -0.462 -0.000) 0.503 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 0.000 17.331) 17.331 0.368 ( 0.000 0.000 17.331) 17.331 0.522 ( 0.000 0.000 25.294) 25.294 1.326 ( -0.000 -0.000 -1.649) 1.649 1.326 ( -0.000 -0.000 -1.649) 1.649 1.565 ( -0.000 -0.000 -4.601) 4.601 1.724 ( -0.000 -0.000 -2.262) 2.262 1.724 ( -0.000 -0.000 -2.262) 2.262 2.164 ( -0.000 -0.000 -4.917) 4.917 2.866 ( 0.000 0.000 2.466) 2.466 3.631 ( -0.000 -0.000 -0.075) 0.075 3.772 ( -0.000 -0.000 -3.037) 3.037 4.007 ( 0.000 0.000 0.199) 0.199 4.007 ( 0.000 0.000 0.199) 0.199 4.408 ( 0.000 0.000 2.204) 2.204 4.725 ( -0.000 -0.000 -1.519) 1.519 4.737 ( 0.000 0.000 0.123) 0.123 4.737 ( 0.000 0.000 0.123) 0.123 4.969 ( 0.000 0.000 1.746) 1.746 4.969 ( 0.000 0.000 1.746) 1.746 5.415 ( 0.000 0.000 0.211) 0.211 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 4.519 -0.333 6.896) 8.251 0.978 ( 7.825 -0.795 8.652) 11.693 1.234 ( 3.270 2.011 4.857) 6.191 1.347 ( 1.618 0.816 -1.262) 2.208 1.421 ( 5.774 -4.620 0.751) 7.433 1.463 ( 4.069 2.737 -1.975) 5.287 1.597 ( -2.009 0.049 -1.111) 2.297 1.736 ( 1.671 0.387 -0.771) 1.881 2.035 ( -0.475 -0.425 -5.091) 5.131 2.909 ( 1.073 0.096 2.011) 2.282 3.438 ( -6.314 0.069 -2.236) 6.699 3.627 ( -2.917 -0.349 -1.781) 3.435 4.073 ( 2.384 1.904 -0.289) 3.065 4.146 ( 2.770 -1.775 0.244) 3.299 4.337 ( -3.072 -0.215 2.687) 4.087 4.460 ( -5.532 0.122 1.407) 5.709 4.798 ( 2.574 -0.680 -0.434) 2.698 4.887 ( 2.502 1.696 -1.371) 3.319 5.032 ( 0.539 -0.471 1.478) 1.642 5.111 ( 2.179 -0.677 0.789) 2.414 5.252 ( -5.295 0.312 0.717) 5.352 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 2.380 -0.321 1.902) 3.063 1.079 ( -4.164 0.216 -4.282) 5.977 1.185 ( -4.380 -2.065 -4.585) 6.669 1.290 ( 1.056 0.905 -5.691) 5.859 1.525 ( -0.338 -1.553 5.443) 5.670 1.604 ( 1.170 2.565 4.182) 5.044 1.702 ( -2.649 0.464 1.531) 3.094 1.766 ( 0.553 0.820 -1.708) 1.974 2.009 ( 2.622 -1.522 -0.144) 3.035 3.013 ( -4.096 0.156 0.586) 4.140 3.229 ( 3.122 0.436 1.394) 3.447 3.570 ( 2.122 -0.499 -1.244) 2.510 4.137 ( 0.956 1.025 -1.669) 2.179 4.192 ( 0.119 -0.400 0.110) 0.431 4.272 ( -2.103 0.570 0.985) 2.391 4.314 ( -1.394 -1.233 0.317) 1.888 4.874 ( 0.248 -0.032 -0.002) 0.250 4.950 ( 0.977 0.324 0.027) 1.030 5.050 ( -0.387 -0.191 0.151) 0.457 5.077 ( -1.388 0.424 -0.441) 1.517 5.192 ( 0.412 -0.385 0.716) 0.912 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 4.711 4.316 3.920) 7.496 0.870 ( 8.840 9.386 -8.497) 15.442 1.201 ( -0.903 -5.977 -0.438) 6.061 1.254 ( -3.044 -0.290 1.055) 3.234 1.361 ( -0.803 -1.104 -0.665) 1.519 1.526 ( -5.784 -0.920 5.657) 8.142 1.602 ( -2.085 -4.634 4.887) 7.050 1.695 ( 3.391 3.075 -0.464) 4.601 2.172 ( 2.223 2.234 -1.051) 3.322 2.955 ( 3.925 3.802 1.230) 5.601 3.476 ( -1.259 -0.155 -2.393) 2.709 3.621 ( -1.269 -2.226 -3.510) 4.346 4.041 ( -0.065 0.366 -0.733) 0.821 4.228 ( -0.336 0.581 0.753) 1.009 4.290 ( 0.257 -0.784 2.250) 2.396 4.394 ( 0.197 -0.141 1.623) 1.641 4.773 ( -0.059 0.900 0.064) 0.904 4.924 ( 1.489 -0.796 -0.544) 1.774 5.027 ( -0.336 0.155 0.731) 0.819 5.091 ( -2.609 -1.003 -0.680) 2.877 5.213 ( 1.027 0.334 0.524) 1.200 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.919 0.381 -0.684) 1.208 0.969 ( 0.341 -2.182 -1.578) 2.714 1.162 ( -0.578 -6.702 0.858) 6.781 1.265 ( -1.135 -3.305 2.103) 4.079 1.322 ( -3.093 -5.455 -3.519) 7.191 1.393 ( 4.138 -1.768 2.655) 5.225 1.626 ( -0.515 -4.804 -0.971) 4.928 1.676 ( -0.095 -3.890 0.890) 3.992 2.265 ( 0.159 8.001 -0.334) 8.009 3.165 ( -0.517 6.541 -0.088) 6.562 3.324 ( 0.645 4.723 0.976) 4.866 3.556 ( -0.214 -1.116 -0.802) 1.391 4.077 ( 0.607 -3.405 -0.065) 3.459 4.162 ( -0.693 -1.767 0.611) 1.994 4.294 ( -0.020 2.379 -0.227) 2.390 4.450 ( 0.290 4.372 -0.532) 4.414 4.821 ( 0.665 -2.513 0.357) 2.624 4.900 ( -1.590 -1.408 0.045) 2.124 5.004 ( 0.511 -2.211 0.564) 2.339 5.060 ( 0.339 -1.210 -0.593) 1.389 5.243 ( -0.066 3.005 -0.096) 3.007 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.528 9.814 0.000) 9.932 1.008 ( 7.764 8.508 0.000) 11.518 1.050 ( -0.095 -5.492 -0.000) 5.493 1.308 ( -1.772 -4.517 -0.000) 4.852 1.411 ( -5.297 5.855 0.000) 7.896 1.588 ( -6.084 -1.577 -0.000) 6.285 1.618 ( -5.080 2.940 -0.000) 5.869 1.716 ( 1.381 3.776 0.000) 4.021 2.121 ( 3.717 -1.985 0.000) 4.213 2.948 ( 3.227 4.412 0.000) 5.467 3.412 ( 3.747 -4.886 -0.000) 6.158 3.618 ( -0.768 -4.036 -0.000) 4.108 4.117 ( -0.842 2.106 0.000) 2.268 4.202 ( -0.392 -1.858 -0.000) 1.898 4.233 ( 0.242 0.723 0.000) 0.763 4.333 ( 2.505 -0.162 0.000) 2.511 4.852 ( -1.825 2.177 0.000) 2.841 4.911 ( -0.477 0.861 0.000) 0.984 5.034 ( -0.298 0.413 0.000) 0.509 5.109 ( -0.270 -2.073 -0.000) 2.091 5.192 ( 0.147 0.354 0.000) 0.383 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.271 0.275 2.611) 2.640 1.036 ( -0.459 -3.665 -0.065) 3.695 1.077 ( -1.761 -0.724 -2.408) 3.070 1.196 ( -3.214 -6.252 2.515) 7.466 1.246 ( -4.831 -0.169 0.773) 4.895 1.330 ( -1.566 -1.778 1.121) 2.622 1.492 ( -0.807 -0.600 2.262) 2.476 1.758 ( -0.790 -0.636 -4.839) 4.944 2.313 ( 3.881 3.692 2.667) 5.983 3.158 ( 5.646 5.495 2.313) 8.211 3.486 ( -1.014 1.141 -3.400) 3.726 3.585 ( 1.309 -0.634 -2.940) 3.280 4.020 ( -1.569 -1.238 -0.279) 2.018 4.143 ( -2.657 -2.530 1.041) 3.813 4.317 ( 1.607 1.273 0.490) 2.108 4.473 ( 2.687 2.220 1.884) 3.962 4.772 ( -1.088 -0.204 0.150) 1.117 4.906 ( -0.654 -1.651 -0.759) 1.931 4.974 ( -2.200 -0.968 0.042) 2.404 5.045 ( -0.052 -0.712 0.051) 0.716 5.279 ( 1.891 1.824 -0.057) 2.627 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -2.021 1.667 -0.193) 2.627 0.938 ( -2.922 2.138 5.619) 6.685 1.093 ( 3.241 -2.741 -1.414) 4.474 1.226 ( 2.515 -3.296 -0.115) 4.147 1.250 ( 3.736 -0.525 -2.023) 4.281 1.406 ( 1.534 -4.166 -3.988) 5.967 1.567 ( 4.390 -3.460 0.346) 5.600 1.633 ( 2.460 -2.583 2.045) 4.112 2.350 ( -4.317 4.236 -0.331) 6.057 3.226 ( -5.480 5.892 -3.959) 8.968 3.416 ( -1.132 0.204 2.991) 3.205 3.528 ( -0.022 0.653 2.047) 2.149 4.019 ( 0.898 -1.411 -0.137) 1.678 4.158 ( 3.287 -2.740 -0.367) 4.295 4.327 ( -1.196 1.172 -0.302) 1.701 4.503 ( -2.375 2.164 -0.729) 3.295 4.775 ( 0.487 -0.751 -0.067) 0.897 4.890 ( 1.456 -0.538 0.647) 1.682 4.977 ( 1.552 -1.951 -0.285) 2.510 5.048 ( 0.463 -0.624 -0.248) 0.816 5.279 ( -1.750 1.770 -0.036) 2.489 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -4.189 -2.046 -0.000) 4.662 1.035 ( 0.245 3.408 0.000) 3.417 1.101 ( -4.225 -3.173 -0.000) 5.284 1.274 ( -8.694 -0.425 -0.000) 8.704 1.325 ( -5.346 0.497 -0.000) 5.369 1.377 ( -1.099 2.128 0.000) 2.395 1.536 ( -4.751 1.116 -0.000) 4.881 1.803 ( 0.312 0.031 0.000) 0.313 2.219 ( 6.319 0.378 0.000) 6.331 3.143 ( 4.559 5.731 0.000) 7.323 3.443 ( 7.150 -3.968 0.000) 8.178 3.526 ( -0.505 -4.000 -0.000) 4.032 4.083 ( -4.117 -1.396 -0.000) 4.347 4.159 ( -1.068 2.147 0.000) 2.398 4.282 ( 1.872 0.947 0.000) 2.098 4.420 ( 3.590 1.342 0.000) 3.832 4.826 ( -2.547 -0.451 -0.000) 2.587 4.904 ( -1.143 0.273 -0.000) 1.175 5.034 ( -2.589 0.732 -0.000) 2.690 5.038 ( -1.032 -0.387 -0.000) 1.103 5.242 ( 3.176 0.114 0.000) 3.178 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 -0.000 8.497) 8.497 0.943 ( -0.000 -0.000 2.930) 2.930 0.999 ( -0.000 -0.000 0.168) 0.168 1.090 ( -0.000 -0.000 -2.206) 2.206 1.196 ( -0.000 -0.000 7.716) 7.716 1.304 ( -0.000 -0.000 0.874) 0.874 1.543 ( -0.000 -0.000 -5.311) 5.311 1.712 ( -0.000 -0.000 -8.321) 8.321 2.398 ( -0.000 -0.000 3.315) 3.315 3.315 ( -0.000 -0.000 3.373) 3.373 3.450 ( -0.000 -0.000 -2.013) 2.013 3.617 ( -0.000 -0.000 -4.606) 4.606 3.967 ( -0.000 -0.000 0.131) 0.131 4.093 ( -0.000 -0.000 0.574) 0.574 4.355 ( -0.000 -0.000 0.297) 0.297 4.534 ( -0.000 -0.000 1.914) 1.914 4.741 ( -0.000 -0.000 0.264) 0.264 4.880 ( -0.000 -0.000 -0.775) 0.775 4.939 ( -0.000 -0.000 0.016) 0.016 5.041 ( -0.000 -0.000 -0.189) 0.189 5.322 ( -0.000 -0.000 -0.161) 0.161 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -3.653 3.910 0.000) 5.351 0.907 ( -1.067 0.929 0.000) 1.415 1.094 ( -1.771 4.554 0.000) 4.886 1.179 ( -3.489 2.912 0.000) 4.544 1.298 ( -6.626 7.340 0.000) 9.888 1.341 ( -2.076 0.533 -0.000) 2.143 1.542 ( 2.107 -2.772 -0.000) 3.482 1.782 ( 0.882 -1.446 -0.000) 1.694 2.303 ( 2.756 -2.310 -0.000) 3.597 3.279 ( 0.175 -0.294 -0.000) 0.342 3.434 ( 0.790 -3.162 -0.000) 3.259 3.505 ( 6.406 -4.255 0.000) 7.690 4.024 ( -0.823 1.418 0.000) 1.640 4.159 ( -3.927 2.857 0.000) 4.856 4.323 ( 1.188 -0.756 0.000) 1.408 4.491 ( 1.417 -0.431 0.000) 1.481 4.773 ( -1.307 0.671 -0.000) 1.469 4.881 ( -0.554 -0.421 -0.000) 0.696 4.991 ( -2.370 1.968 0.000) 3.081 5.057 ( -0.137 1.321 0.000) 1.328 5.282 ( 1.813 -1.760 -0.000) 2.527 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -1.227 -1.253 4.227) 4.577 1.083 ( -3.496 -0.314 1.450) 3.797 1.221 ( -3.093 -0.210 -5.141) 6.003 1.313 ( 0.070 -0.156 -1.150) 1.162 1.402 ( -4.492 -0.953 1.375) 4.793 1.527 ( -1.934 -0.352 1.215) 2.311 1.632 ( -5.378 -1.849 -0.962) 5.768 1.810 ( -1.060 0.191 0.602) 1.233 2.033 ( 9.157 -3.175 -1.204) 9.766 3.068 ( 4.909 -3.574 3.305) 6.913 3.302 ( 1.970 5.628 -0.051) 5.963 3.520 ( -1.875 -0.722 -2.437) 3.159 4.108 ( -2.469 -1.987 0.367) 3.190 4.187 ( 2.552 0.526 -0.858) 2.743 4.322 ( -0.847 2.792 1.122) 3.126 4.383 ( 2.024 2.732 0.205) 3.406 4.824 ( -1.194 -2.342 0.015) 2.629 4.935 ( -0.183 -1.426 -0.592) 1.555 5.050 ( -0.066 0.754 0.564) 0.944 5.104 ( -2.432 1.715 0.897) 3.108 5.197 ( 1.363 0.841 -0.058) 1.602 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 1.562 3.960 0.000) 4.257 1.116 ( 1.754 4.058 0.000) 4.421 1.136 ( -1.712 1.195 0.000) 2.087 1.214 ( 1.127 8.812 0.000) 8.883 1.299 ( -1.690 2.689 0.000) 3.176 1.425 ( -1.610 3.246 0.000) 3.623 1.478 ( -1.116 4.035 0.000) 4.187 1.790 ( 0.545 -0.735 -0.000) 0.915 2.236 ( -0.769 -5.297 -0.000) 5.352 3.139 ( -5.414 -4.846 -0.000) 7.266 3.400 ( 4.001 -6.031 -0.000) 7.237 3.566 ( 3.665 -0.313 0.000) 3.678 4.085 ( 1.761 2.098 0.000) 2.739 4.134 ( -2.949 2.171 0.000) 3.662 4.297 ( -0.126 -1.894 -0.000) 1.898 4.443 ( -1.922 -2.965 -0.000) 3.533 4.807 ( -0.780 2.852 0.000) 2.957 4.902 ( 2.867 0.868 0.000) 2.995 4.998 ( -1.369 1.966 0.000) 2.396 5.078 ( -0.725 1.349 0.000) 1.532 5.246 ( -0.020 -2.838 -0.000) 2.838 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -3.099 2.237 8.016) 8.881 0.942 ( 0.640 2.189 4.106) 4.697 1.194 ( -0.878 1.623 -0.708) 1.977 1.284 ( -0.790 -1.542 0.823) 1.919 1.360 ( 1.120 0.665 1.360) 1.883 1.505 ( -3.289 0.380 -6.197) 7.026 1.568 ( -0.727 2.401 -3.500) 4.306 1.767 ( -1.410 -0.123 -1.198) 1.854 2.123 ( 7.155 -5.884 0.388) 9.272 3.079 ( 5.419 -5.873 3.690) 8.802 3.399 ( -1.706 -0.078 -0.990) 1.974 3.492 ( -1.635 3.992 -1.437) 4.547 4.040 ( -0.585 -0.676 0.280) 0.937 4.237 ( 1.209 -0.294 -0.177) 1.257 4.348 ( -2.374 2.105 0.171) 3.177 4.447 ( 0.661 0.299 0.612) 0.949 4.779 ( 0.568 -0.309 0.172) 0.669 4.889 ( -0.463 -1.649 -0.797) 1.889 5.075 ( -2.067 0.873 0.924) 2.427 5.088 ( 0.334 2.236 0.681) 2.361 5.229 ( -0.351 0.149 0.127) 0.401 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -9.272 1.767 -0.000) 9.439 1.025 ( -9.675 -8.744 -0.000) 13.041 1.079 ( 4.451 -1.486 0.000) 4.692 1.321 ( 6.851 1.037 0.000) 6.929 1.397 ( -4.949 7.245 0.000) 8.774 1.511 ( -4.591 4.516 0.000) 6.440 1.633 ( 2.179 7.569 0.000) 7.876 1.727 ( -3.671 -1.557 -0.000) 3.988 2.132 ( 1.045 -3.766 -0.000) 3.908 2.948 ( -4.274 -3.236 -0.000) 5.361 3.393 ( 5.313 -3.022 0.000) 6.112 3.633 ( 3.631 0.101 0.000) 3.632 4.106 ( -2.852 2.307 0.000) 3.668 4.156 ( 2.046 -0.905 0.000) 2.237 4.286 ( 0.327 -0.053 0.000) 0.331 4.340 ( -0.464 -3.090 -0.000) 3.125 4.824 ( -2.178 2.151 0.000) 3.061 4.967 ( -0.396 -0.057 -0.000) 0.400 5.019 ( 0.091 1.188 0.000) 1.192 5.077 ( 1.084 -0.033 0.000) 1.085 5.209 ( -0.177 -0.272 -0.000) 0.325 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.243 0.080 13.490) 13.492 0.750 ( 2.760 -2.403 10.928) 11.524 1.197 ( 3.687 -5.007 6.700) 9.141 1.278 ( 0.120 0.069 -2.129) 2.133 1.370 ( 1.660 -0.402 -1.415) 2.218 1.451 ( 4.273 -5.092 -1.858) 6.903 1.654 ( -0.224 0.576 -2.452) 2.529 1.694 ( 1.108 -1.547 -1.155) 2.226 2.045 ( 0.683 -0.424 -5.959) 6.013 2.908 ( 0.402 -0.455 1.686) 1.792 3.513 ( -2.044 1.863 -4.290) 5.104 3.663 ( -3.898 4.421 0.411) 5.908 4.023 ( -0.292 -1.136 0.183) 1.187 4.131 ( 4.554 -3.358 0.252) 5.663 4.384 ( -2.045 2.248 2.706) 4.070 4.531 ( -3.671 3.539 0.783) 5.159 4.752 ( 0.869 -0.363 0.015) 0.942 4.858 ( 1.589 -2.904 -2.000) 3.867 5.037 ( 0.964 -0.468 2.621) 2.831 5.068 ( 1.636 -1.331 0.639) 2.203 5.319 ( -3.761 3.623 1.061) 5.330 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.833 0.905 3.574) 4.117 1.119 ( -0.744 1.159 2.376) 2.747 1.218 ( 1.510 4.496 -2.833) 5.525 1.310 ( 0.033 1.072 -1.347) 1.722 1.406 ( 0.553 4.547 0.476) 4.605 1.515 ( 0.155 3.143 2.099) 3.783 1.612 ( 1.800 3.284 -3.207) 4.931 1.769 ( 0.337 0.166 -0.610) 0.716 2.077 ( 2.878 -7.742 0.192) 8.262 3.057 ( 3.357 -4.594 3.172) 6.515 3.289 ( -5.292 -1.540 -0.878) 5.581 3.545 ( 0.307 1.226 -1.514) 1.972 4.069 ( 2.233 1.294 -0.564) 2.641 4.220 ( -0.587 -1.342 0.115) 1.469 4.307 ( -3.797 0.978 0.305) 3.933 4.409 ( -1.857 -2.508 1.096) 3.307 4.845 ( 3.046 1.471 0.072) 3.384 4.877 ( 0.788 0.700 -0.829) 1.341 5.058 ( -0.921 0.415 0.510) 1.131 5.127 ( -2.321 1.955 0.478) 3.072 5.193 ( -0.013 -1.698 0.370) 1.738 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -9.946 -0.547 -0.000) 9.961 0.923 ( -11.043 -0.493 -0.000) 11.054 1.055 ( 3.865 -0.612 0.000) 3.913 1.330 ( 5.960 -0.298 0.000) 5.967 1.471 ( -9.851 -0.137 -0.000) 9.852 1.594 ( -2.590 3.862 0.000) 4.650 1.684 ( -2.886 -2.729 -0.000) 3.972 1.732 ( -0.535 0.807 0.000) 0.968 2.081 ( 3.303 -0.497 0.000) 3.340 2.914 ( -3.993 0.033 -0.000) 3.993 3.366 ( 6.342 0.536 0.000) 6.365 3.630 ( 4.280 -0.411 0.000) 4.300 4.127 ( -0.318 -0.381 -0.000) 0.496 4.168 ( -1.681 2.335 0.000) 2.877 4.272 ( -1.777 -2.495 -0.000) 3.063 4.300 ( 2.698 0.484 0.000) 2.741 4.858 ( -1.757 1.041 -0.000) 2.042 4.943 ( -1.758 -2.064 -0.000) 2.711 5.035 ( -1.203 0.309 -0.000) 1.242 5.087 ( 2.796 1.291 0.000) 3.080 5.206 ( 0.088 -0.523 -0.000) 0.530 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -1.310 -0.093 13.898) 13.960 0.799 ( 9.093 -0.211 11.610) 14.749 1.114 ( 7.901 0.422 15.493) 17.397 1.306 ( 2.688 1.392 -2.085) 3.675 1.312 ( 3.129 -1.734 -2.750) 4.512 1.429 ( -0.259 0.237 -5.485) 5.496 1.641 ( -1.823 -0.081 -3.183) 3.669 1.692 ( 2.477 0.086 -2.749) 3.702 2.039 ( -0.007 -0.074 -6.389) 6.390 2.905 ( -0.370 0.013 1.475) 1.521 3.530 ( -2.818 0.058 -4.996) 5.737 3.714 ( -5.192 -0.222 1.687) 5.463 4.031 ( 1.753 1.469 0.009) 2.287 4.071 ( 4.350 -1.341 0.437) 4.573 4.410 ( -3.728 -0.067 2.632) 4.564 4.571 ( -5.788 0.053 0.504) 5.810 4.754 ( 1.653 -0.369 -0.304) 1.721 4.824 ( 4.033 0.638 -2.276) 4.675 5.023 ( 0.293 -0.248 2.632) 2.660 5.056 ( 2.923 -0.017 1.779) 3.422 5.361 ( -4.958 0.035 0.821) 5.025 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 1.884 -0.345 4.974) 5.330 1.125 ( -0.558 -0.583 -1.798) 1.970 1.243 ( -0.853 -0.635 -2.097) 2.351 1.309 ( -1.585 0.372 -7.698) 7.868 1.510 ( 2.095 -2.908 3.710) 5.159 1.536 ( 4.362 1.828 5.382) 7.165 1.696 ( 3.950 3.225 1.351) 5.275 1.750 ( 0.180 1.242 -0.405) 1.318 1.960 ( 2.310 -2.676 -2.826) 4.526 3.011 ( 3.315 0.336 2.789) 4.346 3.278 ( -6.454 0.390 -0.632) 6.496 3.550 ( -0.531 -0.778 -1.946) 2.162 4.108 ( 1.820 2.350 -0.796) 3.077 4.181 ( 0.668 -2.094 0.130) 2.202 4.325 ( -2.289 0.536 1.099) 2.595 4.373 ( -4.533 -0.871 0.723) 4.672 4.844 ( 2.454 -0.776 -0.175) 2.580 4.914 ( 2.266 2.026 -0.580) 3.094 5.055 ( -0.263 -0.429 0.579) 0.767 5.141 ( -3.812 -0.928 0.684) 3.983 5.179 ( 0.237 0.435 0.256) 0.557 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.374 0.740 -0.099) 0.835 0.966 ( -0.003 0.143 -0.735) 0.749 1.063 ( 0.024 -4.017 -0.565) 4.057 1.148 ( -0.187 -7.113 0.372) 7.125 1.263 ( -1.290 0.879 0.999) 1.853 1.373 ( 1.516 -0.857 0.058) 1.742 1.519 ( -0.477 -5.332 -0.355) 5.365 1.606 ( 0.057 -2.794 0.164) 2.799 2.393 ( 0.021 4.497 -0.078) 4.498 3.295 ( -0.260 5.916 -0.285) 5.929 3.409 ( 0.466 2.863 0.996) 3.067 3.540 ( -0.259 -0.161 -0.649) 0.717 4.007 ( 0.262 -3.256 -0.183) 3.271 4.121 ( -0.256 -1.903 0.280) 1.940 4.339 ( 0.010 1.860 -0.045) 1.860 4.526 ( 0.063 2.947 -0.256) 2.958 4.770 ( 0.086 -2.225 0.263) 2.242 4.878 ( -0.275 -0.805 0.007) 0.851 4.959 ( 0.116 -1.895 0.184) 1.908 5.043 ( 0.041 -0.491 -0.249) 0.552 5.297 ( -0.003 2.139 -0.012) 2.139 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -3.340 -2.633 -0.000) 4.253 1.022 ( 0.542 4.378 0.000) 4.411 1.123 ( 1.735 2.310 0.000) 2.889 1.267 ( 2.543 1.128 0.000) 2.782 1.471 ( -9.468 -0.004 -0.000) 9.468 1.548 ( -8.372 -1.912 -0.000) 8.588 1.662 ( -5.973 0.831 -0.000) 6.031 1.792 ( 1.129 2.671 0.000) 2.900 2.076 ( 7.228 -2.399 0.000) 7.616 3.060 ( 3.394 6.134 0.000) 7.010 3.311 ( 5.338 -4.590 -0.000) 7.040 3.539 ( -0.689 -3.523 -0.000) 3.589 4.147 ( 0.716 -0.526 -0.000) 0.888 4.159 ( -2.016 -0.343 -0.000) 2.045 4.273 ( -0.913 2.953 0.000) 3.091 4.347 ( 3.428 1.221 0.000) 3.639 4.862 ( -1.119 -1.110 -0.000) 1.576 4.935 ( -1.650 1.027 -0.000) 1.943 5.042 ( -0.367 0.518 0.000) 0.635 5.085 ( -0.563 -0.009 -0.000) 0.564 5.195 ( 0.809 -0.024 0.000) 0.809 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -2.850 4.525 0.000) 5.348 1.019 ( -7.919 -3.463 -0.000) 8.643 1.107 ( 0.402 3.392 0.000) 3.416 1.292 ( -6.700 0.419 -0.000) 6.713 1.341 ( -0.600 1.244 0.000) 1.382 1.427 ( -1.494 2.915 0.000) 3.275 1.532 ( -4.384 -1.577 -0.000) 4.659 1.778 ( -0.521 -2.047 -0.000) 2.113 2.206 ( 6.995 -1.964 0.000) 7.265 3.220 ( 5.105 -0.648 0.000) 5.146 3.380 ( 5.248 0.334 0.000) 5.258 3.450 ( -1.789 -3.168 -0.000) 3.638 4.059 ( -2.535 -0.858 -0.000) 2.676 4.211 ( -0.231 2.294 0.000) 2.305 4.308 ( -0.426 1.682 0.000) 1.736 4.442 ( 3.097 0.782 0.000) 3.194 4.801 ( -1.322 -1.477 -0.000) 1.983 4.907 ( -1.621 -0.583 -0.000) 1.723 5.046 ( -2.395 1.703 0.000) 2.938 5.062 ( -0.943 1.496 0.000) 1.768 5.236 ( 2.436 -0.549 0.000) 2.498 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -3.725 2.679 0.000) 4.588 1.040 ( 3.038 9.322 0.000) 9.805 1.162 ( -0.746 1.502 0.000) 1.677 1.273 ( -2.688 4.830 0.000) 5.527 1.319 ( -1.547 0.614 -0.000) 1.664 1.450 ( -1.183 1.772 0.000) 2.130 1.495 ( -0.144 3.376 0.000) 3.379 1.759 ( 1.896 -0.853 0.000) 2.079 2.224 ( 2.315 -5.545 -0.000) 6.008 3.211 ( 0.598 -5.661 -0.000) 5.693 3.343 ( -0.386 -4.554 -0.000) 4.570 3.494 ( 2.963 1.717 0.000) 3.425 4.047 ( 1.186 0.840 0.000) 1.454 4.214 ( -3.519 2.123 -0.000) 4.110 4.304 ( -0.943 -0.827 -0.000) 1.254 4.465 ( -0.124 -1.970 -0.000) 1.974 4.801 ( 1.256 2.107 0.000) 2.452 4.872 ( -0.032 -0.475 -0.000) 0.476 5.036 ( -2.297 2.139 0.000) 3.138 5.091 ( -0.598 2.064 0.000) 2.148 5.238 ( 0.715 -2.391 -0.000) 2.495 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.729 3.676 9.693) 10.392 1.029 ( -5.851 -4.387 5.811) 9.341 1.213 ( -1.958 -0.279 -3.156) 3.725 1.291 ( 0.323 -2.172 -1.408) 2.608 1.369 ( -2.182 -1.717 0.800) 2.889 1.508 ( 2.196 -2.059 -2.808) 4.117 1.608 ( -2.652 -0.642 -2.200) 3.505 1.781 ( 1.298 -3.125 0.447) 3.413 1.965 ( 6.873 -3.122 -2.656) 8.003 2.984 ( 3.583 -3.842 2.250) 5.715 3.402 ( 0.513 2.775 -1.771) 3.332 3.562 ( -3.931 5.489 -0.204) 6.754 4.067 ( -1.840 -2.149 0.401) 2.857 4.182 ( 3.711 -1.193 -0.162) 3.901 4.371 ( -0.348 2.498 1.056) 2.734 4.456 ( -1.132 3.928 -0.050) 4.089 4.779 ( -0.479 -1.975 0.039) 2.033 4.887 ( 0.879 -3.092 -1.095) 3.396 5.070 ( 0.913 1.166 1.260) 1.944 5.115 ( -1.699 -0.710 1.270) 2.237 5.249 ( -1.148 4.052 0.124) 4.213 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 1.971 3.287 0.000) 3.833 1.084 ( -4.439 -3.009 -0.000) 5.363 1.157 ( -1.346 -2.575 -0.000) 2.905 1.236 ( -1.135 -1.855 -0.000) 2.175 1.454 ( -0.430 12.576 0.000) 12.584 1.579 ( 1.418 8.084 0.000) 8.207 1.590 ( -0.959 4.505 0.000) 4.606 1.773 ( -0.285 -1.108 -0.000) 1.144 2.115 ( 0.838 -6.522 -0.000) 6.576 3.053 ( -5.702 -3.307 -0.000) 6.591 3.288 ( 4.530 -4.320 -0.000) 6.260 3.563 ( 3.052 -0.270 0.000) 3.064 4.105 ( 2.208 0.414 0.000) 2.247 4.180 ( -3.444 1.920 -0.000) 3.943 4.268 ( 0.131 -0.697 -0.000) 0.710 4.379 ( -2.308 -3.269 -0.000) 4.002 4.858 ( -1.141 1.831 0.000) 2.157 4.924 ( 3.773 1.457 0.000) 4.044 5.033 ( -1.609 1.481 0.000) 2.187 5.088 ( -1.493 -0.709 -0.000) 1.652 5.207 ( 0.374 -0.768 -0.000) 0.854 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -2.790 -0.374 8.859) 9.295 1.064 ( 5.285 5.881 7.071) 10.608 1.207 ( -0.252 0.904 -2.405) 2.582 1.288 ( 1.832 1.483 -0.939) 2.537 1.368 ( 2.355 0.945 0.609) 2.610 1.517 ( 1.042 0.414 -3.555) 3.727 1.579 ( 0.845 -0.836 -2.307) 2.595 1.754 ( 1.282 -1.413 -1.440) 2.390 1.997 ( 4.703 -5.821 -1.285) 7.592 2.980 ( 3.516 -3.537 2.184) 5.444 3.389 ( -3.531 -0.236 -1.986) 4.058 3.583 ( -4.445 3.779 0.112) 5.836 4.035 ( 1.152 0.476 -0.017) 1.247 4.208 ( 1.991 -2.477 0.229) 3.186 4.376 ( -2.667 0.597 0.744) 2.832 4.460 ( -3.321 0.843 0.325) 3.441 4.786 ( 2.437 0.791 -0.081) 2.563 4.858 ( 1.355 -1.168 -0.945) 2.023 5.074 ( -0.808 -0.560 1.140) 1.506 5.129 ( 1.629 1.356 1.094) 2.386 5.244 ( -4.432 1.126 0.261) 4.581 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 2.899 0.247 0.000) 2.910 1.030 ( -4.696 -1.712 -0.000) 4.998 1.101 ( -6.073 -0.975 -0.000) 6.151 1.240 ( 1.894 0.828 0.000) 2.067 1.604 ( -1.079 -2.644 -0.000) 2.856 1.634 ( -1.410 1.451 0.000) 2.023 1.718 ( -1.320 5.465 0.000) 5.622 1.745 ( 0.213 -1.060 -0.000) 1.081 2.007 ( 3.935 -2.325 0.000) 4.570 3.020 ( -5.762 0.228 -0.000) 5.766 3.248 ( 4.444 0.606 0.000) 4.485 3.553 ( 3.001 -0.657 0.000) 3.072 4.118 ( 0.736 1.137 0.000) 1.355 4.193 ( 0.087 -0.680 -0.000) 0.685 4.281 ( -1.933 1.661 0.000) 2.549 4.319 ( -2.350 -2.227 -0.000) 3.237 4.874 ( 0.353 -0.052 0.000) 0.357 4.950 ( 1.396 0.518 0.000) 1.489 5.051 ( -0.533 -0.270 -0.000) 0.598 5.071 ( -1.927 0.440 -0.000) 1.976 5.201 ( 0.522 -0.434 -0.000) 0.679 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 0.000 13.876) 13.876 0.686 ( 0.000 0.000 13.876) 13.876 1.009 ( 0.000 0.000 22.434) 22.434 1.278 ( -0.000 -0.000 -3.024) 3.024 1.278 ( -0.000 -0.000 -3.024) 3.024 1.440 ( -0.000 -0.000 -7.192) 7.192 1.660 ( -0.000 -0.000 -3.767) 3.767 1.660 ( -0.000 -0.000 -3.767) 3.767 2.039 ( -0.000 -0.000 -7.068) 7.068 2.911 ( 0.000 0.000 1.325) 1.325 3.558 ( -0.000 -0.000 -6.055) 6.055 3.784 ( 0.000 0.000 3.689) 3.689 4.011 ( 0.000 0.000 0.170) 0.170 4.011 ( 0.000 0.000 0.170) 0.170 4.454 ( 0.000 0.000 2.117) 2.117 4.677 ( -0.000 -0.000 -3.143) 3.143 4.737 ( -0.000 -0.000 -0.180) 0.180 4.737 ( -0.000 -0.000 -0.180) 0.180 5.020 ( 0.000 0.000 3.167) 3.167 5.020 ( 0.000 0.000 3.167) 3.167 5.418 ( 0.000 0.000 0.038) 0.038 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -1.855 0.091 10.242) 10.409 1.100 ( 3.328 -1.293 3.146) 4.758 1.238 ( 0.972 0.645 -2.999) 3.218 1.303 ( 2.391 -0.791 -4.672) 5.307 1.407 ( 5.984 0.925 0.051) 6.055 1.485 ( 2.481 -2.213 3.202) 4.616 1.612 ( 3.048 3.833 1.218) 5.046 1.723 ( 2.901 0.092 0.138) 2.906 1.920 ( 1.486 -1.544 -5.617) 6.012 2.946 ( 2.646 0.141 1.357) 2.977 3.392 ( -3.844 0.389 -1.969) 4.336 3.615 ( -6.181 -0.807 0.260) 6.239 4.069 ( 2.012 2.436 -0.175) 3.165 4.154 ( 2.356 -2.096 0.426) 3.182 4.377 ( -3.223 -0.255 1.304) 3.486 4.470 ( -4.721 -0.038 -0.137) 4.723 4.791 ( 2.588 -0.473 -0.261) 2.644 4.859 ( 3.227 1.330 -1.072) 3.651 5.063 ( -0.592 -0.258 1.383) 1.526 5.138 ( 1.795 -0.449 1.417) 2.331 5.260 ( -5.818 0.166 0.184) 5.824 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 -0.000 -0.000) 0.000 0.986 ( 0.000 0.000 -0.000) 0.000 0.998 ( -0.000 -0.000 -0.000) 0.000 1.045 ( -0.000 0.000 0.000) 0.000 1.327 ( -0.000 -0.000 0.000) 0.000 1.331 ( 0.000 0.000 -0.000) 0.000 1.453 ( -0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 2.439 ( -0.000 0.000 0.000) 0.000 3.371 ( 0.000 -0.000 -0.000) 0.000 3.424 ( -0.000 0.000 0.000) 0.000 3.546 ( -0.000 0.000 0.000) 0.000 3.968 ( -0.000 0.000 0.000) 0.000 4.100 ( -0.000 0.000 0.000) 0.000 4.359 ( -0.000 0.000 0.000) 0.000 4.558 ( -0.000 0.000 0.000) 0.000 4.745 ( -0.000 0.000 0.000) 0.000 4.870 ( -0.000 0.000 0.000) 0.000 4.939 ( -0.000 0.000 0.000) 0.000 5.038 ( -0.000 0.000 0.000) 0.000 5.320 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -2.875 3.159 0.000) 4.271 1.079 ( 0.849 1.869 0.000) 2.053 1.143 ( -2.477 -0.161 -0.000) 2.483 1.296 ( 3.479 0.441 0.000) 3.507 1.433 ( -8.265 -2.927 -0.000) 8.768 1.521 ( -6.345 -1.026 -0.000) 6.428 1.640 ( -4.560 -2.846 -0.000) 5.375 1.804 ( -1.966 -1.251 -0.000) 2.330 2.025 ( 10.672 -2.885 0.000) 11.055 3.107 ( 5.225 -3.261 0.000) 6.159 3.303 ( 2.598 4.881 0.000) 5.529 3.492 ( -2.178 -0.438 -0.000) 2.222 4.112 ( -2.155 -1.838 -0.000) 2.833 4.177 ( 2.339 0.838 0.000) 2.484 4.334 ( -1.373 2.636 0.000) 2.973 4.385 ( 2.093 2.863 0.000) 3.546 4.824 ( -1.049 -2.330 -0.000) 2.555 4.929 ( -0.181 -1.738 -0.000) 1.747 5.056 ( -0.039 1.058 0.000) 1.059 5.114 ( -2.557 2.171 0.000) 3.355 5.197 ( 1.296 0.683 0.000) 1.465 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -5.978 -0.544 -0.000) 6.003 1.006 ( -0.580 8.398 0.000) 8.418 1.183 ( 0.520 2.368 0.000) 2.424 1.284 ( -0.623 -0.386 -0.000) 0.733 1.341 ( -0.031 -0.389 -0.000) 0.390 1.468 ( 0.434 -1.473 -0.000) 1.536 1.515 ( -3.174 2.452 0.000) 4.011 1.738 ( -0.048 -1.760 -0.000) 1.760 2.133 ( 6.924 -5.404 -0.000) 8.783 3.122 ( 6.073 -6.578 -0.000) 8.953 3.387 ( -0.950 -1.610 -0.000) 1.870 3.480 ( -2.628 5.817 0.000) 6.383 4.043 ( -0.762 -0.789 -0.000) 1.097 4.235 ( 1.316 -0.016 0.000) 1.316 4.348 ( -2.657 2.085 0.000) 3.378 4.453 ( 0.798 0.452 0.000) 0.917 4.781 ( 0.536 -0.372 -0.000) 0.653 4.881 ( -0.345 -1.765 -0.000) 1.798 5.084 ( -2.314 0.861 -0.000) 2.469 5.097 ( 0.103 2.600 0.000) 2.602 5.230 ( -0.324 0.210 -0.000) 0.386 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -2.597 3.069 0.000) 4.020 1.121 ( -0.501 -1.839 -0.000) 1.906 1.174 ( -0.641 0.460 0.000) 0.789 1.288 ( -1.462 -3.428 -0.000) 3.727 1.428 ( 2.245 12.331 0.000) 12.533 1.529 ( 2.566 5.782 0.000) 6.326 1.595 ( 1.280 3.815 0.000) 4.024 1.743 ( 2.436 -0.911 0.000) 2.600 2.084 ( 2.726 -8.198 -0.000) 8.640 3.094 ( 3.083 -4.933 -0.000) 5.817 3.280 ( -4.588 -1.689 -0.000) 4.889 3.527 ( -0.045 1.077 0.000) 1.078 4.063 ( 1.808 1.077 0.000) 2.105 4.222 ( -0.541 -1.339 -0.000) 1.444 4.309 ( -3.777 1.226 -0.000) 3.971 4.420 ( -1.878 -2.269 -0.000) 2.946 4.847 ( 3.656 1.506 0.000) 3.954 4.866 ( 0.314 0.641 0.000) 0.713 5.064 ( -1.223 0.523 -0.000) 1.331 5.133 ( -2.661 1.715 -0.000) 3.166 5.197 ( 0.171 -1.438 -0.000) 1.448 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -1.794 -2.230 8.225) 8.708 0.965 ( 2.228 2.672 11.161) 11.691 1.208 ( -0.102 -0.304 -2.276) 2.298 1.255 ( 1.387 -0.697 -2.136) 2.641 1.332 ( 1.129 -1.813 -2.402) 3.214 1.460 ( 3.145 -2.207 1.621) 4.170 1.590 ( -1.030 -1.181 -3.213) 3.575 1.698 ( 4.359 -4.261 1.438) 6.263 1.919 ( 2.436 -1.575 -5.763) 6.452 2.928 ( 1.677 -1.753 0.211) 2.435 3.431 ( -1.057 0.808 -2.975) 3.259 3.696 ( -5.578 6.332 1.917) 8.654 4.027 ( -0.474 -1.490 0.172) 1.573 4.139 ( 4.477 -2.934 0.464) 5.373 4.424 ( -2.165 2.407 1.237) 3.466 4.525 ( -2.710 2.692 -0.984) 3.944 4.751 ( 0.933 -0.642 -0.064) 1.134 4.821 ( 2.167 -3.084 -1.346) 4.002 5.089 ( 0.088 -0.242 2.115) 2.130 5.095 ( 0.683 -0.111 1.587) 1.731 5.330 ( -3.547 3.479 0.209) 4.972 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -2.868 0.117 -0.000) 2.870 1.078 ( -0.936 -1.243 -0.000) 1.556 1.168 ( -1.239 -0.822 -0.000) 1.487 1.253 ( -1.390 0.413 -0.000) 1.450 1.566 ( 5.516 -2.633 0.000) 6.112 1.599 ( 2.439 -0.471 0.000) 2.484 1.694 ( 4.353 1.507 0.000) 4.607 1.748 ( -0.382 7.990 0.000) 7.999 1.928 ( 3.836 -5.462 -0.000) 6.675 3.045 ( 3.626 0.389 0.000) 3.647 3.271 ( -6.066 0.637 -0.000) 6.099 3.528 ( -1.117 -1.051 -0.000) 1.534 4.099 ( 1.269 2.369 0.000) 2.688 4.183 ( 0.631 -2.136 -0.000) 2.227 4.335 ( -2.577 1.115 -0.000) 2.808 4.381 ( -4.031 -1.466 -0.000) 4.290 4.843 ( 2.529 -0.770 0.000) 2.643 4.908 ( 2.518 2.072 0.000) 3.261 5.062 ( -0.603 -0.442 -0.000) 0.748 5.146 ( -4.882 -0.534 -0.000) 4.911 5.184 ( 0.987 0.070 0.000) 0.989 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -1.644 0.299 10.924) 11.051 0.997 ( 6.033 -0.570 7.649) 9.758 1.216 ( 0.963 0.759 -3.671) 3.871 1.239 ( 3.013 -1.037 -3.059) 4.417 1.313 ( 3.039 0.399 -4.443) 5.397 1.435 ( 1.513 -0.410 9.480) 9.609 1.586 ( 0.136 1.489 -1.817) 2.353 1.643 ( 4.397 -0.750 -0.697) 4.515 1.899 ( 0.731 -0.227 -7.141) 7.182 2.911 ( 0.866 0.020 -0.805) 1.183 3.440 ( -1.429 0.063 -3.132) 3.443 3.765 ( -7.643 -0.323 2.459) 8.036 4.031 ( 1.597 1.596 -0.016) 2.258 4.083 ( 4.430 -1.365 0.705) 4.689 4.450 ( -3.532 -0.079 1.426) 3.810 4.555 ( -3.707 0.008 -1.656) 4.060 4.748 ( 1.592 -0.230 -0.287) 1.634 4.786 ( 3.884 0.425 -1.245) 4.100 5.076 ( -0.611 -0.058 2.259) 2.341 5.101 ( 1.612 -0.061 2.148) 2.686 5.369 ( -4.409 0.017 0.085) 4.410 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -1.867 4.179 0.000) 4.577 1.095 ( -2.674 -0.927 -0.000) 2.830 1.146 ( 1.185 2.137 0.000) 2.444 1.272 ( 1.746 -2.665 -0.000) 3.186 1.367 ( -2.458 -3.699 -0.000) 4.441 1.491 ( -2.922 -2.227 -0.000) 3.674 1.579 ( -2.740 -2.166 -0.000) 3.493 1.762 ( -2.324 -2.463 -0.000) 3.386 1.951 ( 10.691 -4.473 0.000) 11.589 3.010 ( 4.519 -5.041 -0.000) 6.770 3.381 ( 0.642 1.678 0.000) 1.797 3.563 ( -4.287 7.252 0.000) 8.425 4.071 ( -1.713 -2.230 -0.000) 2.813 4.180 ( 3.494 -0.735 0.000) 3.571 4.381 ( -0.771 2.498 0.000) 2.615 4.454 ( -0.788 3.494 0.000) 3.581 4.779 ( -0.307 -1.982 -0.000) 2.006 4.875 ( 0.983 -3.316 -0.000) 3.458 5.084 ( 0.692 1.598 0.000) 1.741 5.130 ( -1.897 -0.545 -0.000) 1.973 5.249 ( -1.160 4.192 0.000) 4.350 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -3.765 2.543 -0.000) 4.544 1.139 ( 0.821 2.541 0.000) 2.670 1.154 ( 0.141 -2.723 -0.000) 2.726 1.281 ( 1.906 -1.275 0.000) 2.293 1.371 ( 3.920 3.270 0.000) 5.105 1.482 ( 1.692 4.894 0.000) 5.178 1.557 ( 1.517 0.904 0.000) 1.766 1.710 ( 0.567 -0.985 -0.000) 1.137 1.996 ( 6.039 -7.821 -0.000) 9.881 3.005 ( 4.669 -4.481 -0.000) 6.472 3.368 ( -2.806 -0.292 -0.000) 2.821 3.587 ( -5.809 4.079 0.000) 7.098 4.035 ( 0.976 0.321 0.000) 1.028 4.211 ( 1.840 -2.274 -0.000) 2.925 4.381 ( -3.041 1.078 -0.000) 3.226 4.463 ( -2.503 0.462 -0.000) 2.545 4.785 ( 2.418 0.605 0.000) 2.493 4.847 ( 1.546 -1.208 -0.000) 1.962 5.087 ( -1.210 -0.384 -0.000) 1.270 5.143 ( 1.303 1.559 0.000) 2.032 5.246 ( -4.465 1.137 -0.000) 4.607 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -4.128 0.633 -0.000) 4.176 1.096 ( -0.959 -0.835 -0.000) 1.272 1.157 ( 2.287 -0.645 0.000) 2.376 1.253 ( 1.391 -0.451 0.000) 1.463 1.411 ( 8.909 -0.574 0.000) 8.927 1.546 ( 3.053 -1.918 0.000) 3.606 1.603 ( 3.516 2.411 0.000) 4.263 1.737 ( 1.044 6.686 0.000) 6.767 1.850 ( 4.001 -5.614 -0.000) 6.894 2.959 ( 4.006 0.181 0.000) 4.010 3.370 ( -3.033 0.412 -0.000) 3.061 3.621 ( -7.750 -0.882 -0.000) 7.800 4.067 ( 1.851 2.469 0.000) 3.086 4.159 ( 2.100 -2.123 -0.000) 2.986 4.390 ( -3.282 -0.100 -0.000) 3.284 4.466 ( -4.015 -0.208 -0.000) 4.020 4.788 ( 2.613 -0.412 0.000) 2.646 4.848 ( 3.459 1.244 0.000) 3.675 5.079 ( -1.098 -0.188 -0.000) 1.114 5.154 ( 1.530 -0.399 0.000) 1.581 5.262 ( -5.927 0.119 -0.000) 5.928 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.000 9.396) 9.396 0.922 ( 0.000 0.000 9.396) 9.396 1.206 ( -0.000 -0.000 -4.058) 4.058 1.206 ( -0.000 -0.000 -4.058) 4.058 1.284 ( -0.000 -0.000 -4.614) 4.614 1.429 ( 0.000 0.000 15.845) 15.845 1.587 ( -0.000 -0.000 -3.060) 3.060 1.587 ( -0.000 -0.000 -3.060) 3.060 1.891 ( -0.000 -0.000 -7.440) 7.440 2.904 ( -0.000 -0.000 -1.840) 1.840 3.455 ( -0.000 -0.000 -3.388) 3.388 3.868 ( 0.000 0.000 3.859) 3.859 4.013 ( 0.000 0.000 0.034) 0.034 4.013 ( 0.000 0.000 0.034) 0.034 4.491 ( 0.000 0.000 1.632) 1.632 4.605 ( -0.000 -0.000 -3.629) 3.629 4.731 ( -0.000 -0.000 -0.301) 0.301 4.731 ( -0.000 -0.000 -0.301) 0.301 5.083 ( 0.000 0.000 2.639) 2.639 5.083 ( 0.000 0.000 2.639) 2.639 5.416 ( -0.000 -0.000 -0.182) 0.182 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -1.039 0.464 -0.000) 1.138 1.105 ( 1.183 0.458 0.000) 1.268 1.163 ( 0.363 -2.307 -0.000) 2.336 1.222 ( 3.858 -1.359 0.000) 4.090 1.291 ( 2.873 -3.209 -0.000) 4.307 1.480 ( -1.645 2.519 0.000) 3.008 1.554 ( -0.857 -0.812 -0.000) 1.180 1.716 ( -0.958 -1.929 -0.000) 2.154 1.854 ( 7.439 -4.840 0.000) 8.875 2.927 ( 2.874 -2.979 -0.000) 4.139 3.401 ( -0.925 0.707 0.000) 1.164 3.718 ( -6.082 6.881 0.000) 9.183 4.029 ( -0.475 -1.625 -0.000) 1.693 4.145 ( 4.328 -2.682 0.000) 5.092 4.436 ( -2.490 2.640 0.000) 3.629 4.511 ( -1.924 1.999 0.000) 2.775 4.751 ( 1.008 -0.775 -0.000) 1.271 4.808 ( 2.233 -3.058 -0.000) 3.787 5.111 ( -0.679 -0.319 -0.000) 0.750 5.115 ( 0.754 0.572 0.000) 0.946 5.332 ( -3.461 3.415 0.000) 4.862 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.381 -0.544 0.000) 1.484 1.087 ( 3.391 -0.005 0.000) 3.391 1.122 ( -1.024 1.139 0.000) 1.532 1.196 ( 4.511 -1.159 0.000) 4.658 1.262 ( 4.297 0.248 0.000) 4.304 1.519 ( -1.205 -1.243 -0.000) 1.731 1.562 ( 0.998 1.348 0.000) 1.677 1.707 ( 2.276 2.117 0.000) 3.108 1.778 ( 2.625 -1.960 -0.000) 3.276 2.896 ( 2.157 0.028 0.000) 2.158 3.410 ( -1.249 0.053 -0.000) 1.250 3.792 ( -8.414 -0.366 -0.000) 8.422 4.030 ( 1.556 1.553 0.000) 2.198 4.092 ( 4.435 -1.282 0.000) 4.617 4.466 ( -3.970 -0.059 -0.000) 3.971 4.531 ( -2.277 -0.013 -0.000) 2.277 4.745 ( 1.617 -0.191 0.000) 1.628 4.774 ( 3.646 0.371 0.000) 3.665 5.101 ( -0.991 -0.000 -0.000) 0.991 5.125 ( 1.205 -0.089 0.000) 1.208 5.369 ( -4.233 0.011 -0.000) 4.233 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 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| 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.754 ( -0.000 -0.000 -0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.414 ( 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 3/10752 10.0 78.727 78.727 77.641 0.000 0.000 0.000 3/10752 20.0 31.442 31.442 32.042 0.000 0.000 0.000 3/10752 30.0 21.060 21.060 20.992 0.000 0.000 0.000 3/10752 40.0 15.423 15.423 15.207 0.000 0.000 0.000 3/10752 50.0 11.985 11.985 11.737 0.000 0.000 0.000 3/10752 60.0 9.752 9.752 9.496 0.000 0.000 0.000 3/10752 70.0 8.214 8.214 7.959 0.000 0.000 0.000 3/10752 80.0 7.099 7.099 6.849 0.000 0.000 0.000 3/10752 90.0 6.256 6.256 6.013 0.000 0.000 0.000 3/10752 100.0 5.596 5.596 5.362 0.000 0.000 0.000 3/10752 110.0 5.066 5.066 4.841 0.000 0.000 0.000 3/10752 120.0 4.630 4.630 4.414 0.000 0.000 0.000 3/10752 130.0 4.265 4.265 4.057 0.000 0.000 0.000 3/10752 140.0 3.954 3.954 3.756 0.000 0.000 0.000 3/10752 150.0 3.687 3.687 3.496 0.000 0.000 0.000 3/10752 160.0 3.454 3.454 3.271 0.000 0.000 0.000 3/10752 170.0 3.250 3.250 3.074 0.000 0.000 0.000 3/10752 180.0 3.068 3.068 2.899 0.000 0.000 0.000 3/10752 190.0 2.907 2.907 2.744 0.000 0.000 0.000 3/10752 200.0 2.761 2.761 2.605 0.000 0.000 0.000 3/10752 210.0 2.630 2.630 2.479 0.000 0.000 0.000 3/10752 220.0 2.511 2.511 2.365 0.000 0.000 0.000 3/10752 230.0 2.402 2.402 2.261 0.000 0.000 0.000 3/10752 240.0 2.303 2.303 2.166 0.000 0.000 0.000 3/10752 250.0 2.211 2.211 2.079 0.000 0.000 0.000 3/10752 260.0 2.126 2.126 1.999 0.000 0.000 0.000 3/10752 270.0 2.048 2.048 1.924 0.000 0.000 0.000 3/10752 280.0 1.976 1.976 1.855 0.000 0.000 0.000 3/10752 290.0 1.908 1.908 1.791 0.000 0.000 0.000 3/10752 300.0 1.845 1.845 1.731 0.000 0.000 0.000 3/10752 310.0 1.786 1.786 1.675 0.000 0.000 0.000 3/10752 320.0 1.731 1.731 1.623 0.000 0.000 0.000 3/10752 330.0 1.679 1.679 1.574 0.000 0.000 0.000 3/10752 340.0 1.630 1.630 1.528 0.000 0.000 0.000 3/10752 350.0 1.584 1.584 1.484 0.000 0.000 0.000 3/10752 360.0 1.540 1.540 1.443 0.000 0.000 0.000 3/10752 370.0 1.499 1.499 1.404 0.000 0.000 0.000 3/10752 380.0 1.460 1.460 1.367 0.000 0.000 0.000 3/10752 390.0 1.423 1.423 1.332 0.000 0.000 0.000 3/10752 400.0 1.387 1.387 1.299 0.000 0.000 0.000 3/10752 410.0 1.354 1.354 1.267 0.000 0.000 0.000 3/10752 420.0 1.322 1.322 1.237 0.000 0.000 0.000 3/10752 430.0 1.291 1.291 1.208 0.000 0.000 0.000 3/10752 440.0 1.262 1.262 1.181 0.000 0.000 0.000 3/10752 450.0 1.235 1.235 1.155 0.000 0.000 0.000 3/10752 460.0 1.208 1.208 1.130 0.000 0.000 0.000 3/10752 470.0 1.182 1.182 1.106 0.000 0.000 0.000 3/10752 480.0 1.158 1.158 1.083 0.000 0.000 0.000 3/10752 490.0 1.135 1.135 1.061 0.000 0.000 0.000 3/10752 500.0 1.112 1.112 1.040 0.000 0.000 0.000 3/10752 510.0 1.091 1.091 1.019 0.000 0.000 0.000 3/10752 520.0 1.070 1.070 1.000 0.000 0.000 0.000 3/10752 530.0 1.050 1.050 0.981 0.000 0.000 0.000 3/10752 540.0 1.030 1.030 0.963 0.000 0.000 0.000 3/10752 550.0 1.012 1.012 0.945 0.000 0.000 0.000 3/10752 560.0 0.994 0.994 0.928 0.000 0.000 0.000 3/10752 570.0 0.977 0.977 0.912 0.000 0.000 0.000 3/10752 580.0 0.960 0.960 0.897 0.000 0.000 0.000 3/10752 590.0 0.944 0.944 0.881 0.000 0.000 0.000 3/10752 600.0 0.928 0.928 0.867 0.000 0.000 0.000 3/10752 610.0 0.913 0.913 0.853 0.000 0.000 0.000 3/10752 620.0 0.899 0.899 0.839 0.000 0.000 0.000 3/10752 630.0 0.884 0.884 0.826 0.000 0.000 0.000 3/10752 640.0 0.871 0.871 0.813 0.000 0.000 0.000 3/10752 650.0 0.857 0.857 0.800 0.000 0.000 0.000 3/10752 660.0 0.845 0.845 0.788 0.000 0.000 0.000 3/10752 670.0 0.832 0.832 0.777 0.000 0.000 0.000 3/10752 680.0 0.820 0.820 0.765 0.000 0.000 0.000 3/10752 690.0 0.808 0.808 0.754 0.000 0.000 0.000 3/10752 700.0 0.797 0.797 0.743 0.000 0.000 0.000 3/10752 710.0 0.785 0.785 0.733 0.000 0.000 0.000 3/10752 720.0 0.775 0.775 0.723 0.000 0.000 0.000 3/10752 730.0 0.764 0.764 0.713 0.000 0.000 0.000 3/10752 740.0 0.754 0.754 0.703 0.000 0.000 0.000 3/10752 750.0 0.744 0.744 0.694 0.000 0.000 0.000 3/10752 760.0 0.734 0.734 0.685 0.000 0.000 0.000 3/10752 770.0 0.725 0.725 0.676 0.000 0.000 0.000 3/10752 780.0 0.715 0.715 0.667 0.000 0.000 0.000 3/10752 790.0 0.706 0.706 0.659 0.000 0.000 0.000 3/10752 800.0 0.698 0.698 0.651 0.000 0.000 0.000 3/10752 810.0 0.689 0.689 0.643 0.000 0.000 0.000 3/10752 820.0 0.681 0.681 0.635 0.000 0.000 0.000 3/10752 830.0 0.673 0.673 0.627 0.000 0.000 0.000 3/10752 840.0 0.665 0.665 0.620 0.000 0.000 0.000 3/10752 850.0 0.657 0.657 0.613 0.000 0.000 0.000 3/10752 860.0 0.649 0.649 0.606 0.000 0.000 0.000 3/10752 870.0 0.642 0.642 0.599 0.000 0.000 0.000 3/10752 880.0 0.635 0.635 0.592 0.000 0.000 0.000 3/10752 890.0 0.628 0.628 0.585 0.000 0.000 0.000 3/10752 900.0 0.621 0.621 0.579 0.000 0.000 0.000 3/10752 910.0 0.614 0.614 0.572 0.000 0.000 0.000 3/10752 920.0 0.607 0.607 0.566 0.000 0.000 0.000 3/10752 930.0 0.601 0.601 0.560 0.000 0.000 0.000 3/10752 940.0 0.594 0.594 0.554 0.000 0.000 0.000 3/10752 950.0 0.588 0.588 0.548 0.000 0.000 0.000 3/10752 960.0 0.582 0.582 0.543 0.000 0.000 0.000 3/10752 970.0 0.576 0.576 0.537 0.000 0.000 0.000 3/10752 980.0 0.570 0.570 0.532 0.000 0.000 0.000 3/10752 990.0 0.565 0.565 0.526 0.000 0.000 0.000 3/10752 1000.0 0.559 0.559 0.521 0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|