----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:46:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 -3.114841595000001 3.114841595000001 6.171556175000000 b 3.114841595000001 -3.114841595000001 6.171556175000000 c 3.114841595000001 3.114841595000001 -6.171556175000000 Atomic positions (fractional): *1 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *3 Te 0.08087115324538 0.57752150379300 0.93901258550215 127.600 4 Te 0.63850891829085 0.14185856774324 0.06098741449785 127.600 5 Te 0.42247849620700 0.36149108170915 0.50334964945238 127.600 6 Te 0.85814143225676 0.91912884675462 0.49665035054762 127.600 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.229683190000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.229683190000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.343112350000000 Atomic positions (fractional): *1 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 1 *2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 2 3 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 1 4 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 2 *5 Te 0.21783146802488 0.72118111747726 0.35969003576812 127.600 > 3 6 Te 0.78216853197512 0.27881888252274 0.35969003576812 127.600 > 4 7 Te 0.22118111747726 0.28216853197512 0.14030996423188 127.600 > 5 8 Te 0.77881888252274 0.71783146802488 0.14030996423188 127.600 > 6 9 Te 0.71783146802488 0.22118111747726 0.85969003576812 127.600 > 3 10 Te 0.28216853197512 0.77881888252274 0.85969003576812 127.600 > 4 11 Te 0.72118111747726 0.78216853197512 0.64030996423188 127.600 > 5 12 Te 0.27881888252274 0.21783146802488 0.64030996423188 127.600 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.459366380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.459366380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 24.686224700000000 Atomic positions (fractional): *1 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 1 2 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 1 3 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 1 4 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 1 5 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 1 6 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 1 7 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 1 8 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 1 *9 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 2 10 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 2 11 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 2 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 2 13 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 2 14 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 2 15 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 2 16 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 2 17 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 1 18 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 1 19 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 1 20 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 1 21 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 1 22 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 1 23 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 1 24 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 1 25 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 2 26 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 27 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 2 28 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 2 29 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 2 30 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 2 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 32 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 2 *33 Te 0.10891573401244 0.36059055873863 0.17984501788406 127.600 > 3 34 Te 0.60891573401244 0.36059055873863 0.17984501788406 127.600 > 3 35 Te 0.10891573401244 0.86059055873863 0.17984501788406 127.600 > 3 36 Te 0.60891573401244 0.86059055873863 0.17984501788406 127.600 > 3 37 Te 0.10891573401244 0.36059055873863 0.67984501788406 127.600 > 3 38 Te 0.60891573401244 0.36059055873863 0.67984501788406 127.600 > 3 39 Te 0.10891573401244 0.86059055873863 0.67984501788406 127.600 > 3 40 Te 0.60891573401244 0.86059055873863 0.67984501788406 127.600 > 3 41 Te 0.39108426598756 0.13940944126137 0.17984501788406 127.600 > 4 42 Te 0.89108426598756 0.13940944126137 0.17984501788406 127.600 > 4 43 Te 0.39108426598756 0.63940944126137 0.17984501788406 127.600 > 4 44 Te 0.89108426598756 0.63940944126137 0.17984501788406 127.600 > 4 45 Te 0.39108426598756 0.13940944126137 0.67984501788406 127.600 > 4 46 Te 0.89108426598756 0.13940944126137 0.67984501788406 127.600 > 4 47 Te 0.39108426598756 0.63940944126137 0.67984501788406 127.600 > 4 48 Te 0.89108426598756 0.63940944126137 0.67984501788406 127.600 > 4 49 Te 0.11059055873863 0.14108426598756 0.07015498211594 127.600 > 5 50 Te 0.61059055873863 0.14108426598756 0.07015498211594 127.600 > 5 51 Te 0.11059055873863 0.64108426598756 0.07015498211594 127.600 > 5 52 Te 0.61059055873863 0.64108426598756 0.07015498211594 127.600 > 5 53 Te 0.11059055873863 0.14108426598756 0.57015498211594 127.600 > 5 54 Te 0.61059055873863 0.14108426598756 0.57015498211594 127.600 > 5 55 Te 0.11059055873863 0.64108426598756 0.57015498211594 127.600 > 5 56 Te 0.61059055873863 0.64108426598756 0.57015498211594 127.600 > 5 57 Te 0.38940944126137 0.35891573401244 0.07015498211594 127.600 > 6 58 Te 0.88940944126137 0.35891573401244 0.07015498211594 127.600 > 6 59 Te 0.38940944126137 0.85891573401244 0.07015498211594 127.600 > 6 60 Te 0.88940944126137 0.85891573401244 0.07015498211594 127.600 > 6 61 Te 0.38940944126137 0.35891573401244 0.57015498211594 127.600 > 6 62 Te 0.88940944126137 0.35891573401244 0.57015498211594 127.600 > 6 63 Te 0.38940944126137 0.85891573401244 0.57015498211594 127.600 > 6 64 Te 0.88940944126137 0.85891573401244 0.57015498211594 127.600 > 6 65 Te 0.35891573401244 0.11059055873863 0.42984501788406 127.600 > 3 66 Te 0.85891573401244 0.11059055873863 0.42984501788406 127.600 > 3 67 Te 0.35891573401244 0.61059055873863 0.42984501788406 127.600 > 3 68 Te 0.85891573401244 0.61059055873863 0.42984501788406 127.600 > 3 69 Te 0.35891573401244 0.11059055873863 0.92984501788406 127.600 > 3 70 Te 0.85891573401244 0.11059055873863 0.92984501788406 127.600 > 3 71 Te 0.35891573401244 0.61059055873863 0.92984501788406 127.600 > 3 72 Te 0.85891573401244 0.61059055873863 0.92984501788406 127.600 > 3 73 Te 0.14108426598756 0.38940944126137 0.42984501788406 127.600 > 4 74 Te 0.64108426598756 0.38940944126137 0.42984501788406 127.600 > 4 75 Te 0.14108426598756 0.88940944126137 0.42984501788406 127.600 > 4 76 Te 0.64108426598756 0.88940944126137 0.42984501788406 127.600 > 4 77 Te 0.14108426598756 0.38940944126137 0.92984501788406 127.600 > 4 78 Te 0.64108426598756 0.38940944126137 0.92984501788406 127.600 > 4 79 Te 0.14108426598756 0.88940944126137 0.92984501788406 127.600 > 4 80 Te 0.64108426598756 0.88940944126137 0.92984501788406 127.600 > 4 81 Te 0.36059055873863 0.39108426598756 0.32015498211594 127.600 > 5 82 Te 0.86059055873863 0.39108426598756 0.32015498211594 127.600 > 5 83 Te 0.36059055873863 0.89108426598756 0.32015498211594 127.600 > 5 84 Te 0.86059055873863 0.89108426598756 0.32015498211594 127.600 > 5 85 Te 0.36059055873863 0.39108426598756 0.82015498211594 127.600 > 5 86 Te 0.86059055873863 0.39108426598756 0.82015498211594 127.600 > 5 87 Te 0.36059055873863 0.89108426598756 0.82015498211594 127.600 > 5 88 Te 0.86059055873863 0.89108426598756 0.82015498211594 127.600 > 5 89 Te 0.13940944126137 0.10891573401244 0.32015498211594 127.600 > 6 90 Te 0.63940944126137 0.10891573401244 0.32015498211594 127.600 > 6 91 Te 0.13940944126137 0.60891573401244 0.32015498211594 127.600 > 6 92 Te 0.63940944126137 0.60891573401244 0.32015498211594 127.600 > 6 93 Te 0.13940944126137 0.10891573401244 0.82015498211594 127.600 > 6 94 Te 0.63940944126137 0.10891573401244 0.82015498211594 127.600 > 6 95 Te 0.13940944126137 0.60891573401244 0.82015498211594 127.600 > 6 96 Te 0.63940944126137 0.60891573401244 0.82015498211594 127.600 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.3319039 0.0000006 0.0000000 -0.0000006 20.3319039 0.0000000 0.0000000 0.0000000 12.6702018 -------------------------- Born effective charges -------------------------- 1 In 2.7662208 -0.0401442 0.0000000 0.0401442 2.7662208 0.0000000 0.0000000 0.0000000 2.7912695 2 In 2.8078119 -0.6535241 0.0000000 0.6535241 2.8078119 0.0000000 0.0000000 0.0000000 2.8519048 3 Te -2.3203007 0.7039351 0.4154407 0.4820862 -1.9594200 0.4530675 0.4556178 0.5928091 -2.0899352 4 Te -2.3203007 0.7039351 -0.4154407 0.4820862 -1.9594200 -0.4530675 -0.4556178 -0.5928091 -2.0899352 5 Te -1.9594200 -0.4820862 -0.4530675 -0.7039351 -2.3203007 0.4154407 -0.5928091 0.4556178 -2.0899352 6 Te -1.9594200 -0.4820862 0.4530675 -0.7039351 -2.3203007 -0.4154407 0.5928091 -0.4556178 -2.0899352 7 Hg 2.9854086 0.2499705 0.0000000 -0.2499705 2.9854086 0.0000000 0.0000000 0.0000000 2.7165662 ---------------------------------------------------------------------------- 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): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), 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: 0.940 Solver_block: 200 / 240 - Time: 0.961 Solver_block: 240 / 240 - Time: 0.446 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.363 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- 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 |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 04:46:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:46:47]------------------------- 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 -3.114841595000001 3.114841595000001 6.171556175000000 b 3.114841595000001 -3.114841595000001 6.171556175000000 c 3.114841595000001 3.114841595000001 -6.171556175000000 Atomic positions (fractional): 1 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 Te 0.08087115324538 0.57752150379300 0.93901258550215 127.600 4 Te 0.63850891829085 0.14185856774324 0.06098741449785 127.600 5 Te 0.42247849620700 0.36149108170915 0.50334964945238 127.600 6 Te 0.85814143225676 0.91912884675462 0.49665035054762 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.459366380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.459366380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 24.686224700000000 Atomic positions (fractional): 1 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 1 2 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 1 3 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 1 4 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 1 5 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 1 6 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 1 7 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 1 8 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 1 9 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 9 10 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 9 11 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 9 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 9 13 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 9 14 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 9 15 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 9 16 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 9 17 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 1 18 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 1 19 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 1 20 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 1 21 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 1 22 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 1 23 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 1 24 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 1 25 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 9 26 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 9 27 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 9 28 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 9 29 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 9 30 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 9 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 9 32 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 9 33 Te 0.10891573401244 0.36059055873863 0.17984501788406 127.600 > 33 34 Te 0.60891573401244 0.36059055873863 0.17984501788406 127.600 > 33 35 Te 0.10891573401244 0.86059055873863 0.17984501788406 127.600 > 33 36 Te 0.60891573401244 0.86059055873863 0.17984501788406 127.600 > 33 37 Te 0.10891573401244 0.36059055873863 0.67984501788406 127.600 > 33 38 Te 0.60891573401244 0.36059055873863 0.67984501788406 127.600 > 33 39 Te 0.10891573401244 0.86059055873863 0.67984501788406 127.600 > 33 40 Te 0.60891573401244 0.86059055873863 0.67984501788406 127.600 > 33 41 Te 0.39108426598756 0.13940944126137 0.17984501788406 127.600 > 41 42 Te 0.89108426598756 0.13940944126137 0.17984501788406 127.600 > 41 43 Te 0.39108426598756 0.63940944126137 0.17984501788406 127.600 > 41 44 Te 0.89108426598756 0.63940944126137 0.17984501788406 127.600 > 41 45 Te 0.39108426598756 0.13940944126137 0.67984501788406 127.600 > 41 46 Te 0.89108426598756 0.13940944126137 0.67984501788406 127.600 > 41 47 Te 0.39108426598756 0.63940944126137 0.67984501788406 127.600 > 41 48 Te 0.89108426598756 0.63940944126137 0.67984501788406 127.600 > 41 49 Te 0.11059055873863 0.14108426598756 0.07015498211594 127.600 > 49 50 Te 0.61059055873863 0.14108426598756 0.07015498211594 127.600 > 49 51 Te 0.11059055873863 0.64108426598756 0.07015498211594 127.600 > 49 52 Te 0.61059055873863 0.64108426598756 0.07015498211594 127.600 > 49 53 Te 0.11059055873863 0.14108426598756 0.57015498211594 127.600 > 49 54 Te 0.61059055873863 0.14108426598756 0.57015498211594 127.600 > 49 55 Te 0.11059055873863 0.64108426598756 0.57015498211594 127.600 > 49 56 Te 0.61059055873863 0.64108426598756 0.57015498211594 127.600 > 49 57 Te 0.38940944126137 0.35891573401244 0.07015498211594 127.600 > 57 58 Te 0.88940944126137 0.35891573401244 0.07015498211594 127.600 > 57 59 Te 0.38940944126137 0.85891573401244 0.07015498211594 127.600 > 57 60 Te 0.88940944126137 0.85891573401244 0.07015498211594 127.600 > 57 61 Te 0.38940944126137 0.35891573401244 0.57015498211594 127.600 > 57 62 Te 0.88940944126137 0.35891573401244 0.57015498211594 127.600 > 57 63 Te 0.38940944126137 0.85891573401244 0.57015498211594 127.600 > 57 64 Te 0.88940944126137 0.85891573401244 0.57015498211594 127.600 > 57 65 Te 0.35891573401244 0.11059055873863 0.42984501788406 127.600 > 33 66 Te 0.85891573401244 0.11059055873863 0.42984501788406 127.600 > 33 67 Te 0.35891573401244 0.61059055873863 0.42984501788406 127.600 > 33 68 Te 0.85891573401244 0.61059055873863 0.42984501788406 127.600 > 33 69 Te 0.35891573401244 0.11059055873863 0.92984501788406 127.600 > 33 70 Te 0.85891573401244 0.11059055873863 0.92984501788406 127.600 > 33 71 Te 0.35891573401244 0.61059055873863 0.92984501788406 127.600 > 33 72 Te 0.85891573401244 0.61059055873863 0.92984501788406 127.600 > 33 73 Te 0.14108426598756 0.38940944126137 0.42984501788406 127.600 > 41 74 Te 0.64108426598756 0.38940944126137 0.42984501788406 127.600 > 41 75 Te 0.14108426598756 0.88940944126137 0.42984501788406 127.600 > 41 76 Te 0.64108426598756 0.88940944126137 0.42984501788406 127.600 > 41 77 Te 0.14108426598756 0.38940944126137 0.92984501788406 127.600 > 41 78 Te 0.64108426598756 0.38940944126137 0.92984501788406 127.600 > 41 79 Te 0.14108426598756 0.88940944126137 0.92984501788406 127.600 > 41 80 Te 0.64108426598756 0.88940944126137 0.92984501788406 127.600 > 41 81 Te 0.36059055873863 0.39108426598756 0.32015498211594 127.600 > 49 82 Te 0.86059055873863 0.39108426598756 0.32015498211594 127.600 > 49 83 Te 0.36059055873863 0.89108426598756 0.32015498211594 127.600 > 49 84 Te 0.86059055873863 0.89108426598756 0.32015498211594 127.600 > 49 85 Te 0.36059055873863 0.39108426598756 0.82015498211594 127.600 > 49 86 Te 0.86059055873863 0.39108426598756 0.82015498211594 127.600 > 49 87 Te 0.36059055873863 0.89108426598756 0.82015498211594 127.600 > 49 88 Te 0.86059055873863 0.89108426598756 0.82015498211594 127.600 > 49 89 Te 0.13940944126137 0.10891573401244 0.32015498211594 127.600 > 57 90 Te 0.63940944126137 0.10891573401244 0.32015498211594 127.600 > 57 91 Te 0.13940944126137 0.60891573401244 0.32015498211594 127.600 > 57 92 Te 0.63940944126137 0.60891573401244 0.32015498211594 127.600 > 57 93 Te 0.13940944126137 0.10891573401244 0.82015498211594 127.600 > 57 94 Te 0.63940944126137 0.10891573401244 0.82015498211594 127.600 > 57 95 Te 0.13940944126137 0.60891573401244 0.82015498211594 127.600 > 57 96 Te 0.63940944126137 0.60891573401244 0.82015498211594 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.3319039 0.0000006 0.0000000 -0.0000006 20.3319039 0.0000000 0.0000000 0.0000000 12.6702018 -------------------------- Born effective charges -------------------------- 1 In 2.7662208 -0.0401442 0.0000000 0.0401442 2.7662208 0.0000000 0.0000000 0.0000000 2.7912695 2 In 2.8078119 -0.6535241 0.0000000 0.6535241 2.8078119 0.0000000 0.0000000 0.0000000 2.8519048 3 Te -2.3203007 0.7039351 0.4154407 0.4820862 -1.9594200 0.4530675 0.4556178 0.5928091 -2.0899352 4 Te -2.3203007 0.7039351 -0.4154407 0.4820862 -1.9594200 -0.4530675 -0.4556178 -0.5928091 -2.0899352 5 Te -1.9594200 -0.4820862 -0.4530675 -0.7039351 -2.3203007 0.4154407 -0.5928091 0.4556178 -2.0899352 6 Te -1.9594200 -0.4820862 0.4530675 -0.7039351 -2.3203007 -0.4154407 0.5928091 -0.4556178 -2.0899352 7 Hg 2.9854086 0.2499705 0.0000000 -0.2499705 2.9854086 0.0000000 0.0000000 0.0000000 2.7165662 ---------------------------------------------------------------------------- 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[ 9, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000027 (xzx) -0.00000027 (xzx) -0.00000027 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000007 (xy) 0.00000007 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:46:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:46:58]------------------------- 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 -3.114841595000001 3.114841595000001 6.171556175000000 b 3.114841595000001 -3.114841595000001 6.171556175000000 c 3.114841595000001 3.114841595000001 -6.171556175000000 Atomic positions (fractional): 1 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 Te 0.08087115324538 0.57752150379300 0.93901258550215 127.600 4 Te 0.63850891829085 0.14185856774324 0.06098741449785 127.600 5 Te 0.42247849620700 0.36149108170915 0.50334964945238 127.600 6 Te 0.85814143225676 0.91912884675462 0.49665035054762 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.459366380000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.459366380000002 0.000000000000000 c 0.000000000000000 0.000000000000000 24.686224700000000 Atomic positions (fractional): 1 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 1 2 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 1 3 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 1 4 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 1 5 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 1 6 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 1 7 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 1 8 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 1 9 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 9 10 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 9 11 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 9 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 9 13 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 9 14 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 9 15 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 9 16 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 9 17 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 1 18 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 1 19 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 1 20 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 1 21 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 1 22 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 1 23 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 1 24 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 1 25 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 9 26 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 9 27 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 9 28 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 9 29 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 9 30 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 9 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 9 32 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 9 33 Te 0.10891573401244 0.36059055873863 0.17984501788406 127.600 > 33 34 Te 0.60891573401244 0.36059055873863 0.17984501788406 127.600 > 33 35 Te 0.10891573401244 0.86059055873863 0.17984501788406 127.600 > 33 36 Te 0.60891573401244 0.86059055873863 0.17984501788406 127.600 > 33 37 Te 0.10891573401244 0.36059055873863 0.67984501788406 127.600 > 33 38 Te 0.60891573401244 0.36059055873863 0.67984501788406 127.600 > 33 39 Te 0.10891573401244 0.86059055873863 0.67984501788406 127.600 > 33 40 Te 0.60891573401244 0.86059055873863 0.67984501788406 127.600 > 33 41 Te 0.39108426598756 0.13940944126137 0.17984501788406 127.600 > 41 42 Te 0.89108426598756 0.13940944126137 0.17984501788406 127.600 > 41 43 Te 0.39108426598756 0.63940944126137 0.17984501788406 127.600 > 41 44 Te 0.89108426598756 0.63940944126137 0.17984501788406 127.600 > 41 45 Te 0.39108426598756 0.13940944126137 0.67984501788406 127.600 > 41 46 Te 0.89108426598756 0.13940944126137 0.67984501788406 127.600 > 41 47 Te 0.39108426598756 0.63940944126137 0.67984501788406 127.600 > 41 48 Te 0.89108426598756 0.63940944126137 0.67984501788406 127.600 > 41 49 Te 0.11059055873863 0.14108426598756 0.07015498211594 127.600 > 49 50 Te 0.61059055873863 0.14108426598756 0.07015498211594 127.600 > 49 51 Te 0.11059055873863 0.64108426598756 0.07015498211594 127.600 > 49 52 Te 0.61059055873863 0.64108426598756 0.07015498211594 127.600 > 49 53 Te 0.11059055873863 0.14108426598756 0.57015498211594 127.600 > 49 54 Te 0.61059055873863 0.14108426598756 0.57015498211594 127.600 > 49 55 Te 0.11059055873863 0.64108426598756 0.57015498211594 127.600 > 49 56 Te 0.61059055873863 0.64108426598756 0.57015498211594 127.600 > 49 57 Te 0.38940944126137 0.35891573401244 0.07015498211594 127.600 > 57 58 Te 0.88940944126137 0.35891573401244 0.07015498211594 127.600 > 57 59 Te 0.38940944126137 0.85891573401244 0.07015498211594 127.600 > 57 60 Te 0.88940944126137 0.85891573401244 0.07015498211594 127.600 > 57 61 Te 0.38940944126137 0.35891573401244 0.57015498211594 127.600 > 57 62 Te 0.88940944126137 0.35891573401244 0.57015498211594 127.600 > 57 63 Te 0.38940944126137 0.85891573401244 0.57015498211594 127.600 > 57 64 Te 0.88940944126137 0.85891573401244 0.57015498211594 127.600 > 57 65 Te 0.35891573401244 0.11059055873863 0.42984501788406 127.600 > 33 66 Te 0.85891573401244 0.11059055873863 0.42984501788406 127.600 > 33 67 Te 0.35891573401244 0.61059055873863 0.42984501788406 127.600 > 33 68 Te 0.85891573401244 0.61059055873863 0.42984501788406 127.600 > 33 69 Te 0.35891573401244 0.11059055873863 0.92984501788406 127.600 > 33 70 Te 0.85891573401244 0.11059055873863 0.92984501788406 127.600 > 33 71 Te 0.35891573401244 0.61059055873863 0.92984501788406 127.600 > 33 72 Te 0.85891573401244 0.61059055873863 0.92984501788406 127.600 > 33 73 Te 0.14108426598756 0.38940944126137 0.42984501788406 127.600 > 41 74 Te 0.64108426598756 0.38940944126137 0.42984501788406 127.600 > 41 75 Te 0.14108426598756 0.88940944126137 0.42984501788406 127.600 > 41 76 Te 0.64108426598756 0.88940944126137 0.42984501788406 127.600 > 41 77 Te 0.14108426598756 0.38940944126137 0.92984501788406 127.600 > 41 78 Te 0.64108426598756 0.38940944126137 0.92984501788406 127.600 > 41 79 Te 0.14108426598756 0.88940944126137 0.92984501788406 127.600 > 41 80 Te 0.64108426598756 0.88940944126137 0.92984501788406 127.600 > 41 81 Te 0.36059055873863 0.39108426598756 0.32015498211594 127.600 > 49 82 Te 0.86059055873863 0.39108426598756 0.32015498211594 127.600 > 49 83 Te 0.36059055873863 0.89108426598756 0.32015498211594 127.600 > 49 84 Te 0.86059055873863 0.89108426598756 0.32015498211594 127.600 > 49 85 Te 0.36059055873863 0.39108426598756 0.82015498211594 127.600 > 49 86 Te 0.86059055873863 0.39108426598756 0.82015498211594 127.600 > 49 87 Te 0.36059055873863 0.89108426598756 0.82015498211594 127.600 > 49 88 Te 0.86059055873863 0.89108426598756 0.82015498211594 127.600 > 49 89 Te 0.13940944126137 0.10891573401244 0.32015498211594 127.600 > 57 90 Te 0.63940944126137 0.10891573401244 0.32015498211594 127.600 > 57 91 Te 0.13940944126137 0.60891573401244 0.32015498211594 127.600 > 57 92 Te 0.63940944126137 0.60891573401244 0.32015498211594 127.600 > 57 93 Te 0.13940944126137 0.10891573401244 0.82015498211594 127.600 > 57 94 Te 0.63940944126137 0.10891573401244 0.82015498211594 127.600 > 57 95 Te 0.13940944126137 0.60891573401244 0.82015498211594 127.600 > 57 96 Te 0.63940944126137 0.60891573401244 0.82015498211594 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.3319039 0.0000006 0.0000000 -0.0000006 20.3319039 0.0000000 0.0000000 0.0000000 12.6702018 -------------------------- Born effective charges -------------------------- 1 In 2.7662208 -0.0401442 0.0000000 0.0401442 2.7662208 0.0000000 0.0000000 0.0000000 2.7912695 2 In 2.8078119 -0.6535241 0.0000000 0.6535241 2.8078119 0.0000000 0.0000000 0.0000000 2.8519048 3 Te -2.3203007 0.7039351 0.4154407 0.4820862 -1.9594200 0.4530675 0.4556178 0.5928091 -2.0899352 4 Te -2.3203007 0.7039351 -0.4154407 0.4820862 -1.9594200 -0.4530675 -0.4556178 -0.5928091 -2.0899352 5 Te -1.9594200 -0.4820862 -0.4530675 -0.7039351 -2.3203007 0.4154407 -0.5928091 0.4556178 -2.0899352 6 Te -1.9594200 -0.4820862 0.4530675 -0.7039351 -2.3203007 -0.4154407 0.5928091 -0.4556178 -2.0899352 7 Hg 2.9854086 0.2499705 0.0000000 -0.2499705 2.9854086 0.0000000 0.0000000 0.0000000 2.7165662 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000027 (xzx) -0.00000027 (xzx) -0.00000027 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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: 0.29 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: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 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 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 -0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 0.000) 0.000 3.604 ( -0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.833 ( -0.000 -0.000 0.000) 0.000 4.209 ( -0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.693 ( -0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 -0.000 0.000) 0.000 5.246 ( -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: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 11.418 0.278 -0.224) 11.424 0.717 ( 9.814 -0.469 9.671) 13.786 1.008 ( 8.904 -0.540 4.953) 10.203 1.157 ( 0.641 -1.293 1.102) 1.816 1.243 ( 2.910 0.392 -0.404) 2.964 1.287 ( 2.616 1.309 0.019) 2.925 1.578 ( -1.611 1.025 0.067) 1.910 1.664 ( 1.517 -0.983 -0.019) 1.808 2.083 ( -2.431 -0.041 -2.681) 3.619 2.890 ( 1.057 -0.282 1.423) 1.795 3.372 ( -4.187 1.980 -2.540) 5.282 3.484 ( 0.275 -0.835 0.046) 0.880 3.645 ( 0.418 -1.108 -4.221) 4.384 3.710 ( 1.066 0.436 0.155) 1.162 3.849 ( -4.147 -0.061 3.772) 5.607 4.204 ( -2.092 0.060 2.564) 3.310 4.772 ( 3.083 0.547 -0.297) 3.145 4.848 ( 2.016 -1.559 -0.047) 2.549 4.989 ( 1.532 0.504 0.459) 1.677 5.070 ( 1.815 0.645 -0.548) 2.003 5.186 ( -4.282 -0.241 1.311) 4.484 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 -0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 -0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 -0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 -0.000 0.000) 0.000 3.019 ( 0.000 -0.000 0.000) 0.000 3.152 ( -0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.748 ( -0.000 -0.000 0.000) 0.000 3.775 ( 0.000 -0.000 0.000) 0.000 4.185 ( 0.000 -0.000 0.000) 0.000 4.856 ( 0.000 -0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 -0.000 0.000) 0.000 5.055 ( 0.000 -0.000 0.000) 0.000 5.130 ( 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: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 8.077 9.500 0.000) 12.470 0.499 ( 11.706 12.276 0.000) 16.962 0.711 ( 15.756 14.894 0.000) 21.681 1.152 ( -1.315 1.544 0.000) 2.028 1.221 ( 2.713 -0.154 -0.000) 2.717 1.290 ( -2.236 -2.346 -0.000) 3.241 1.606 ( -1.977 -2.262 -0.000) 3.005 1.637 ( -0.694 -0.288 0.000) 0.751 2.147 ( -1.011 -0.862 -0.000) 1.329 2.868 ( 0.587 0.789 0.000) 0.984 3.415 ( -0.148 -2.232 -0.000) 2.236 3.496 ( -2.312 -1.513 -0.000) 2.763 3.668 ( 2.128 2.083 0.000) 2.978 3.761 ( -2.148 -1.429 -0.000) 2.580 3.834 ( 0.251 0.445 0.000) 0.511 4.190 ( -0.566 -0.673 -0.000) 0.879 4.707 ( 0.562 0.594 0.000) 0.817 4.851 ( 1.236 2.383 0.000) 2.684 4.953 ( 1.402 0.641 0.000) 1.541 5.071 ( 0.484 0.239 0.000) 0.540 5.204 ( -1.809 -1.849 -0.000) 2.587 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 6.710 0.674 -0.956) 6.811 0.878 ( 5.626 0.166 1.618) 5.856 1.032 ( 0.941 -1.379 1.636) 2.338 1.112 ( -2.688 -1.511 1.885) 3.614 1.276 ( 0.012 -2.996 -1.170) 3.217 1.390 ( 4.104 -3.130 1.680) 5.428 1.585 ( -0.015 -0.395 2.323) 2.356 1.663 ( 2.697 -2.400 -0.878) 3.716 2.068 ( -1.662 4.462 -0.563) 4.795 2.956 ( 3.738 2.306 0.813) 4.467 3.321 ( -4.580 2.427 -3.000) 5.989 3.441 ( 0.281 -3.519 -0.272) 3.541 3.605 ( -0.664 -2.031 -2.336) 3.166 3.739 ( -1.168 -0.226 1.310) 1.769 3.828 ( -0.511 4.316 1.787) 4.699 4.193 ( -0.152 1.227 1.097) 1.653 4.808 ( 3.095 -2.801 -0.038) 4.174 4.869 ( 0.224 0.317 -0.324) 0.506 5.012 ( 0.226 -0.496 0.505) 0.743 5.089 ( -1.909 -2.371 -0.405) 3.071 5.134 ( 0.782 3.040 0.421) 3.167 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -5.735 0.679 1.525) 5.973 0.933 ( -4.036 -4.850 -4.056) 7.500 1.085 ( -0.765 -3.751 0.452) 3.855 1.180 ( -0.277 -0.732 0.868) 1.169 1.277 ( 0.542 0.207 -1.714) 1.809 1.346 ( -1.176 -3.989 -0.696) 4.216 1.594 ( -0.418 -1.776 0.104) 1.827 1.704 ( 0.425 -1.144 -2.734) 2.994 2.040 ( -0.952 6.704 2.740) 7.304 3.012 ( -3.590 3.347 -2.783) 5.642 3.215 ( 4.707 0.264 0.749) 4.774 3.447 ( -0.512 -2.774 1.721) 3.304 3.569 ( -1.221 -2.368 2.204) 3.458 3.782 ( 1.831 -0.287 -0.845) 2.037 3.833 ( 0.792 4.365 -0.402) 4.455 4.216 ( 1.293 1.295 -1.004) 2.087 4.790 ( -2.664 -2.072 0.079) 3.375 4.909 ( -0.323 0.002 0.489) 0.586 5.011 ( -0.200 -0.404 -0.367) 0.581 5.055 ( 1.138 -1.859 -0.946) 2.376 5.158 ( 0.606 2.035 -0.125) 2.127 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -6.280 7.653 -4.602) 10.917 0.509 ( -7.006 5.462 -8.535) 12.319 0.911 ( -11.075 10.967 -11.586) 19.421 1.144 ( -1.729 -0.508 0.367) 1.839 1.198 ( -0.350 2.087 1.567) 2.633 1.279 ( 1.043 -0.519 1.007) 1.540 1.607 ( 2.151 -0.600 0.562) 2.303 1.636 ( -0.721 -0.878 -0.089) 1.140 2.117 ( 0.614 -0.611 3.040) 3.161 2.888 ( -0.488 0.290 -1.771) 1.859 3.410 ( 2.592 -0.114 0.370) 2.621 3.474 ( 0.171 -1.775 1.891) 2.599 3.626 ( -0.621 -0.054 4.376) 4.420 3.717 ( -1.063 1.304 0.813) 1.868 3.914 ( 2.354 -2.485 -4.412) 5.584 4.243 ( 2.183 -2.061 -4.076) 5.063 4.709 ( -0.448 0.614 -0.237) 0.796 4.842 ( -2.824 1.558 0.913) 3.352 4.966 ( -0.575 1.323 -1.224) 1.891 5.041 ( -1.552 1.837 1.476) 2.822 5.241 ( 3.203 -3.276 -2.289) 5.122 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 4.665 5.697 0.000) 7.363 0.912 ( 6.350 6.874 0.000) 9.358 1.069 ( -1.957 1.561 0.000) 2.504 1.139 ( -2.846 -1.350 -0.000) 3.150 1.163 ( 2.590 -1.546 -0.000) 3.016 1.253 ( -0.517 -0.673 -0.000) 0.849 1.495 ( -1.832 -4.124 -0.000) 4.513 1.626 ( 0.061 0.528 0.000) 0.532 2.142 ( 0.988 1.671 0.000) 1.941 2.947 ( 2.950 3.663 0.000) 4.703 3.359 ( 0.926 -3.759 -0.000) 3.871 3.411 ( -2.447 -1.327 -0.000) 2.783 3.693 ( -2.770 -0.445 0.000) 2.806 3.729 ( 0.219 0.193 0.000) 0.292 3.864 ( 1.526 1.738 0.000) 2.313 4.191 ( 0.826 0.925 0.000) 1.240 4.726 ( 0.394 0.062 -0.000) 0.399 4.897 ( -0.690 1.259 0.000) 1.436 4.992 ( 0.428 0.072 -0.000) 0.434 5.057 ( -0.932 -2.708 -0.000) 2.864 5.167 ( 1.116 1.588 0.000) 1.940 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -4.021 -1.861 1.740) 4.760 0.911 ( 2.837 -1.932 -1.773) 3.863 0.989 ( -1.194 -4.954 1.365) 5.275 1.093 ( 1.702 -3.023 0.693) 3.537 1.205 ( 0.130 -1.006 1.162) 1.542 1.317 ( 2.326 -5.965 0.428) 6.416 1.503 ( -1.903 -3.756 1.204) 4.379 1.660 ( 1.405 -2.554 -2.709) 3.979 2.199 ( 0.131 7.541 1.486) 7.687 3.103 ( 4.091 3.441 0.102) 5.346 3.300 ( -3.560 2.616 -1.880) 4.801 3.387 ( -0.091 -1.167 -1.843) 2.183 3.518 ( -2.397 -3.040 0.590) 3.916 3.712 ( 0.839 -1.491 0.047) 1.711 3.932 ( 0.211 5.035 1.587) 5.284 4.241 ( 0.824 2.360 0.460) 2.542 4.778 ( -0.141 -3.510 -0.147) 3.516 4.855 ( 0.299 -1.266 0.035) 1.302 4.998 ( 0.254 -1.024 -0.250) 1.084 5.015 ( -0.043 -2.439 -0.102) 2.442 5.222 ( 0.276 3.851 0.007) 3.861 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -2.149 3.449 -0.862) 4.154 0.785 ( -1.818 1.712 -2.657) 3.646 1.025 ( 0.912 -1.932 -0.765) 2.270 1.147 ( 0.509 -1.422 -0.196) 1.523 1.240 ( -0.298 -0.586 -0.602) 0.891 1.355 ( 2.866 -0.066 -1.409) 3.194 1.573 ( 0.395 -0.663 3.262) 3.352 1.686 ( 0.728 -1.867 -3.926) 4.408 2.114 ( -4.228 4.809 1.430) 6.561 3.000 ( -4.019 2.888 -2.894) 5.733 3.325 ( 4.935 0.667 0.157) 4.982 3.370 ( -0.947 -3.288 3.105) 4.620 3.524 ( 0.022 -0.332 2.597) 2.618 3.791 ( 0.976 -1.574 -1.125) 2.167 3.907 ( -1.287 1.876 -0.292) 2.294 4.254 ( 0.271 -0.071 -1.630) 1.654 4.731 ( -0.043 0.384 -0.170) 0.422 4.879 ( -1.270 -0.617 0.753) 1.600 5.019 ( 0.757 -0.059 -1.277) 1.486 5.049 ( 1.725 -0.765 -0.047) 1.888 5.190 ( -0.729 0.374 -0.584) 1.006 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.183 -3.188 -0.000) 3.401 0.874 ( -3.230 -0.849 0.000) 3.340 0.958 ( -5.773 -4.863 -0.000) 7.548 1.078 ( -0.402 -0.489 -0.000) 0.633 1.135 ( -6.477 -3.762 -0.000) 7.490 1.222 ( 1.061 -0.182 -0.000) 1.076 1.444 ( 2.310 0.312 -0.000) 2.331 1.658 ( 1.118 0.403 -0.000) 1.189 2.253 ( 2.923 3.694 0.000) 4.710 3.107 ( 3.680 4.667 0.000) 5.943 3.309 ( 0.522 -2.868 -0.000) 2.915 3.377 ( 1.182 -0.686 -0.000) 1.367 3.603 ( -4.675 -0.998 0.000) 4.780 3.700 ( -1.173 -0.963 -0.000) 1.518 3.960 ( 2.522 2.640 0.000) 3.651 4.252 ( 1.663 1.944 0.000) 2.559 4.711 ( -0.727 -1.526 -0.000) 1.690 4.866 ( -1.929 -0.892 -0.000) 2.125 4.966 ( -0.512 -1.858 -0.000) 1.927 4.998 ( -0.896 -0.092 0.000) 0.901 5.262 ( 2.465 2.387 0.000) 3.431 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.185 0.668 2.075) 2.188 0.806 ( 0.140 -0.997 1.482) 1.792 0.995 ( 3.497 -2.798 -1.594) 4.753 1.068 ( 3.366 -2.352 0.905) 4.205 1.195 ( 2.779 -1.200 -0.448) 3.060 1.280 ( 2.631 -4.706 3.806) 6.600 1.440 ( -0.908 0.572 -0.496) 1.182 1.636 ( 1.315 -2.180 -3.125) 4.030 2.292 ( -2.964 3.656 1.153) 4.846 3.206 ( -1.869 1.888 -1.564) 3.083 3.273 ( -0.355 0.001 1.916) 1.948 3.332 ( -3.254 -0.538 -1.974) 3.844 3.495 ( 2.310 1.483 -0.795) 2.858 3.705 ( 1.912 -1.983 0.013) 2.755 3.996 ( -2.267 2.346 1.468) 3.578 4.285 ( -0.565 0.935 0.187) 1.109 4.717 ( 1.020 -1.445 0.098) 1.771 4.843 ( 0.749 -0.985 0.028) 1.238 4.971 ( 1.376 -1.786 -0.327) 2.278 5.013 ( 1.372 -0.628 -0.311) 1.541 5.268 ( -2.114 2.045 -0.084) 2.943 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -1.042 5.401 1.109) 5.611 0.948 ( 5.226 3.971 -4.023) 7.698 1.056 ( 2.867 1.925 -0.303) 3.467 1.156 ( 2.047 -0.921 -2.105) 3.077 1.259 ( 0.874 0.620 0.124) 1.079 1.409 ( 2.542 -0.300 -0.155) 2.564 1.598 ( 1.096 2.070 1.905) 3.019 1.667 ( 1.444 -1.203 -1.383) 2.334 2.055 ( -6.500 0.671 0.449) 6.550 2.988 ( -2.421 3.117 -2.365) 4.601 3.251 ( -2.039 -4.638 3.387) 6.094 3.442 ( 4.068 0.395 -0.199) 4.092 3.560 ( 1.557 2.051 1.910) 3.206 3.766 ( 0.394 -1.986 -1.163) 2.335 3.850 ( -4.078 -0.935 -0.281) 4.193 4.219 ( -1.354 -1.378 -1.368) 2.367 4.808 ( 2.687 3.092 -0.043) 4.097 4.861 ( -0.209 0.350 0.476) 0.627 5.025 ( 0.222 -0.022 -0.739) 0.772 5.081 ( 2.549 -1.832 0.222) 3.147 5.145 ( -2.874 -0.041 -0.583) 2.933 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 3.461 5.708 4.701) 8.165 0.852 ( -2.384 6.319 -3.361) 7.544 1.071 ( -1.450 0.473 -1.777) 2.342 1.161 ( 0.881 -2.767 -3.658) 4.671 1.244 ( -4.367 1.742 1.426) 4.913 1.361 ( -3.494 3.799 0.399) 5.177 1.550 ( -1.113 0.748 -3.536) 3.781 1.672 ( -2.296 0.129 -0.582) 2.372 2.088 ( 4.640 -0.212 1.681) 4.940 2.972 ( 2.932 3.946 -1.139) 5.046 3.246 ( -0.445 -4.884 2.036) 5.310 3.455 ( -2.865 -0.283 -0.543) 2.930 3.638 ( -1.041 -0.348 3.945) 4.095 3.755 ( -0.007 -1.029 -1.707) 1.993 3.815 ( 4.523 -0.655 -1.233) 4.734 4.195 ( 1.349 0.117 -0.898) 1.625 4.792 ( -2.480 2.539 0.097) 3.551 4.917 ( 0.377 0.295 0.253) 0.542 5.007 ( -0.761 0.617 -0.087) 0.984 5.041 ( -1.175 -1.202 -0.366) 1.720 5.155 ( 1.647 -0.029 -0.213) 1.661 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 0.000 0.000) 0.000 0.771 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 3.246 ( -0.000 -0.000 -0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 -0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.317 ( 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: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 2.061 2.077 2.962) 4.164 0.953 ( 6.196 3.787 -0.012) 7.262 0.981 ( -0.324 -3.661 -1.742) 4.067 1.115 ( 4.475 0.229 -2.504) 5.133 1.232 ( 1.730 -3.903 2.757) 5.082 1.281 ( 5.040 -0.297 -0.561) 5.080 1.481 ( 3.706 1.069 3.696) 5.342 1.635 ( 1.232 -0.314 -1.956) 2.332 2.224 ( -6.207 -0.540 0.424) 6.245 3.134 ( -4.247 -3.614 0.596) 5.609 3.193 ( -2.702 2.012 -0.694) 3.440 3.384 ( 2.915 1.077 0.020) 3.108 3.584 ( 1.790 2.275 -2.456) 3.796 3.716 ( 1.520 -0.157 0.049) 1.528 3.930 ( -5.146 -0.569 1.428) 5.370 4.250 ( -2.197 -0.994 0.216) 2.421 4.765 ( 3.629 -0.464 0.404) 3.681 4.865 ( 1.267 1.719 -0.337) 2.162 4.982 ( 1.836 -0.785 0.164) 2.003 5.029 ( 1.414 -0.733 -0.470) 1.660 5.221 ( -3.752 -0.180 0.071) 3.757 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -15.112 0.320 0.000) 15.115 0.328 ( -15.467 1.213 0.000) 15.514 0.508 ( -24.149 -0.752 0.000) 24.160 1.156 ( -0.580 1.698 0.000) 1.794 1.199 ( -3.213 -1.709 -0.000) 3.639 1.317 ( 2.586 -0.026 -0.000) 2.586 1.623 ( 2.357 0.015 -0.000) 2.357 1.650 ( -0.178 0.040 0.000) 0.183 2.155 ( 1.629 0.085 -0.000) 1.631 2.862 ( -0.166 0.057 0.000) 0.175 3.439 ( 0.278 -1.099 -0.000) 1.134 3.512 ( 2.589 0.531 -0.000) 2.643 3.640 ( -2.414 -0.010 0.000) 2.414 3.787 ( 1.234 0.289 -0.000) 1.267 3.815 ( 1.711 0.111 -0.000) 1.715 4.196 ( 1.134 -0.074 -0.000) 1.136 4.717 ( -2.290 0.010 0.000) 2.290 4.815 ( -1.268 0.474 0.000) 1.354 4.949 ( -1.478 -0.281 0.000) 1.505 5.067 ( -0.541 -0.072 0.000) 0.546 5.223 ( 2.138 -0.050 -0.000) 2.138 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 7.469 0.795 9.044) 11.756 0.506 ( 10.665 -0.881 12.841) 16.715 0.729 ( 15.877 0.087 15.283) 22.038 1.143 ( 0.872 -1.305 -1.061) 1.894 1.177 ( 3.486 1.185 -1.605) 4.017 1.292 ( -1.653 0.112 -2.264) 2.805 1.617 ( -1.780 0.378 -0.949) 2.052 1.642 ( 0.676 -0.407 -0.844) 1.156 2.123 ( -1.663 -0.002 -3.426) 3.808 2.885 ( -0.211 -0.058 2.023) 2.035 3.429 ( -1.283 1.296 -1.058) 2.108 3.476 ( 1.033 -1.048 -1.860) 2.372 3.621 ( 1.422 -0.173 -1.698) 2.221 3.706 ( -0.533 0.099 -3.352) 3.396 3.944 ( -5.592 -0.071 5.613) 7.924 4.273 ( -5.638 0.072 5.330) 7.759 4.718 ( 2.053 0.170 0.084) 2.062 4.801 ( 3.058 -0.600 -1.255) 3.360 4.960 ( 1.217 0.328 1.040) 1.634 5.017 ( 3.757 0.043 -1.750) 4.145 5.282 ( -5.475 -0.012 2.821) 6.160 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 5.913 0.538 -0.324) 5.946 1.001 ( 2.930 0.890 4.157) 5.163 1.111 ( 2.146 -1.759 0.338) 2.795 1.177 ( -0.590 -0.477 1.678) 1.841 1.274 ( 0.774 -0.308 -1.252) 1.504 1.413 ( 2.043 2.193 1.168) 3.216 1.614 ( 2.492 -0.111 2.742) 3.707 1.691 ( 1.446 -1.508 -0.844) 2.253 1.973 ( -1.481 0.738 -2.827) 3.276 2.970 ( 3.049 -0.675 2.385) 3.930 3.221 ( -5.098 0.894 -2.000) 5.549 3.482 ( 0.391 0.262 -1.103) 1.199 3.597 ( 1.734 -0.849 -1.909) 2.715 3.752 ( 0.582 -0.083 0.837) 1.023 3.810 ( -3.741 0.378 0.890) 3.864 4.204 ( -1.821 0.121 1.300) 2.241 4.825 ( 2.730 1.104 -0.314) 2.961 4.883 ( 1.505 -2.203 -0.158) 2.673 5.020 ( 0.592 0.526 0.412) 0.893 5.094 ( -1.927 1.991 0.996) 2.945 5.125 ( -0.922 -1.549 -0.169) 1.811 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -7.451 -0.011 2.532) 7.870 0.882 ( -6.378 -0.292 -6.251) 8.935 1.062 ( -0.512 1.525 -3.312) 3.683 1.138 ( 2.793 1.195 -2.093) 3.689 1.305 ( -2.024 -0.794 1.774) 2.806 1.407 ( -7.126 -1.105 -0.188) 7.213 1.572 ( -1.214 -1.119 -1.199) 2.041 1.698 ( -1.617 0.253 -0.094) 1.639 2.027 ( 3.059 0.766 2.074) 3.774 2.937 ( -3.625 0.444 -0.911) 3.764 3.273 ( 5.412 -2.097 2.763) 6.428 3.486 ( 0.215 0.390 -0.420) 0.612 3.645 ( 0.323 1.127 2.648) 2.895 3.734 ( -0.868 0.280 -0.902) 1.283 3.777 ( 2.615 -0.441 -2.254) 3.481 4.180 ( 0.333 0.074 -0.860) 0.925 4.832 ( -2.480 -1.056 0.330) 2.716 4.885 ( -1.674 2.217 0.067) 2.779 5.015 ( -0.969 -0.156 -0.078) 0.984 5.074 ( 2.062 -2.129 -0.836) 3.080 5.131 ( 0.262 1.154 0.331) 1.229 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 9.284 2.944 0.655) 9.762 0.695 ( 10.842 1.925 2.847) 11.374 1.042 ( 0.908 1.122 1.049) 1.784 1.148 ( -0.206 0.361 1.562) 1.617 1.238 ( 3.283 -0.338 0.892) 3.419 1.304 ( 3.032 0.152 2.303) 3.811 1.593 ( -0.822 0.075 1.745) 1.931 1.627 ( 0.636 -1.900 -0.059) 2.004 2.098 ( -1.257 1.414 -1.959) 2.723 2.904 ( 1.534 1.664 1.295) 2.608 3.401 ( -2.634 0.356 -2.402) 3.582 3.433 ( -0.360 -3.506 -0.110) 3.526 3.617 ( -0.650 -0.851 -5.116) 5.227 3.744 ( 0.918 1.741 1.538) 2.498 3.861 ( -2.545 1.155 2.573) 3.799 4.208 ( -1.333 0.221 2.457) 2.804 4.746 ( 2.732 -1.808 0.120) 3.278 4.860 ( 0.612 1.714 -0.447) 1.874 4.997 ( 1.321 0.254 0.713) 1.523 5.080 ( 1.907 -0.064 -0.629) 2.010 5.171 ( -3.462 -0.798 1.182) 3.744 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.632 0.638 0.265) 0.936 0.972 ( -0.342 -4.317 0.145) 4.333 1.104 ( -0.186 -4.468 -0.522) 4.503 1.147 ( 2.184 -1.099 1.180) 2.714 1.269 ( 0.327 -0.805 1.609) 1.829 1.381 ( -2.039 -4.193 -2.054) 5.095 1.609 ( -1.007 -2.800 0.502) 3.018 1.674 ( 2.007 -3.017 -2.027) 4.152 2.058 ( -0.489 8.142 1.407) 8.277 3.048 ( 1.627 2.741 0.473) 3.222 3.172 ( -1.958 2.024 -2.082) 3.502 3.450 ( 0.235 -3.219 0.588) 3.281 3.587 ( 0.047 -2.260 0.595) 2.337 3.741 ( 0.653 -0.949 0.144) 1.160 3.839 ( -0.523 5.231 -0.162) 5.260 4.204 ( -0.113 1.787 0.251) 1.808 4.833 ( -1.182 -2.248 -0.067) 2.541 4.885 ( 2.292 -1.221 0.083) 2.598 5.018 ( -0.548 -0.945 0.123) 1.099 5.048 ( -0.732 -1.001 -0.440) 1.316 5.154 ( 0.291 2.581 0.173) 2.603 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -10.586 5.337 3.412) 12.337 0.690 ( -9.476 -0.554 -5.368) 10.905 1.064 ( -2.759 1.602 -2.107) 3.823 1.173 ( -0.372 -0.451 0.100) 0.593 1.233 ( -2.812 0.185 -2.689) 3.895 1.269 ( -1.683 0.165 -1.739) 2.426 1.559 ( 1.855 -0.514 -1.299) 2.323 1.657 ( -1.130 -1.505 -0.855) 2.067 2.100 ( 0.905 1.505 2.333) 2.920 2.912 ( -2.047 1.737 -1.338) 3.000 3.340 ( 4.288 -0.842 1.478) 4.613 3.463 ( 0.559 -2.476 0.268) 2.552 3.637 ( -0.316 -1.072 5.315) 5.431 3.745 ( -1.457 2.262 -1.255) 2.969 3.860 ( 2.916 0.954 -2.404) 3.898 4.207 ( 1.257 0.282 -2.373) 2.700 4.741 ( -2.345 -1.563 0.057) 2.819 4.891 ( -2.003 1.340 0.325) 2.432 4.985 ( -1.219 0.439 -0.712) 1.478 5.061 ( -0.105 -0.271 0.516) 0.592 5.178 ( 2.547 -0.701 -1.187) 2.896 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 1.641 11.310 0.000) 11.428 0.735 ( 9.530 10.627 0.000) 14.274 0.994 ( 5.876 10.601 0.000) 12.120 1.167 ( -0.387 -3.765 -0.000) 3.785 1.214 ( -3.866 3.137 0.000) 4.978 1.257 ( -0.399 0.357 0.000) 0.536 1.545 ( -2.463 -3.030 -0.000) 3.905 1.647 ( -1.554 1.015 0.000) 1.856 2.123 ( 0.889 -1.279 -0.000) 1.558 2.898 ( 1.866 2.289 0.000) 2.954 3.360 ( -1.274 -3.494 -0.000) 3.719 3.463 ( -2.244 -1.411 -0.000) 2.650 3.706 ( 1.524 1.424 0.000) 2.085 3.735 ( -1.430 -1.166 -0.000) 1.845 3.820 ( 2.915 -1.561 -0.000) 3.307 4.178 ( 0.432 -0.238 -0.000) 0.494 4.741 ( -1.779 2.475 0.000) 3.048 4.893 ( 1.625 1.809 0.000) 2.432 4.978 ( 0.258 1.619 0.000) 1.640 5.070 ( -0.510 -0.724 -0.000) 0.885 5.163 ( -0.389 -1.703 -0.000) 1.747 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 5.401 -0.939 0.165) 5.485 0.899 ( -1.776 0.950 -1.239) 2.364 1.004 ( 3.091 -1.382 -2.718) 4.342 1.076 ( -3.094 -1.699 1.125) 3.705 1.220 ( -1.170 -2.027 0.388) 2.372 1.291 ( 0.333 -6.076 2.864) 6.725 1.534 ( -1.500 -3.972 4.150) 5.937 1.637 ( 1.057 -0.518 -1.964) 2.290 2.178 ( 1.786 5.800 1.151) 6.177 3.023 ( 3.702 4.246 0.912) 5.707 3.351 ( -1.131 -1.528 -0.832) 2.075 3.376 ( 0.256 -0.817 -2.097) 2.266 3.572 ( -2.474 -1.296 -2.997) 4.097 3.726 ( -1.889 -0.975 0.721) 2.245 3.918 ( 1.154 4.238 1.903) 4.787 4.226 ( 0.679 1.945 1.247) 2.408 4.753 ( 1.831 -2.465 0.018) 3.070 4.872 ( -1.242 -0.156 -0.377) 1.307 4.996 ( -0.218 -1.074 0.365) 1.155 5.031 ( -1.163 -2.838 -0.219) 3.075 5.203 ( 1.487 3.488 0.281) 3.802 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -4.792 1.709 3.742) 6.315 0.849 ( -3.821 -2.230 -1.014) 4.539 1.002 ( 1.422 -3.785 -1.193) 4.215 1.143 ( 0.560 -2.917 0.211) 2.978 1.249 ( -0.340 -3.857 -0.174) 3.876 1.289 ( 2.589 -0.699 -3.744) 4.606 1.551 ( 1.369 -2.353 3.479) 4.418 1.647 ( 2.669 -4.135 -3.208) 5.875 2.191 ( -3.035 7.234 0.513) 7.862 3.091 ( -4.459 4.132 -3.091) 6.820 3.233 ( 3.542 1.549 0.120) 3.868 3.389 ( -0.460 -2.520 1.573) 3.006 3.526 ( -0.428 -1.899 2.742) 3.363 3.751 ( 2.496 -2.236 -0.314) 3.365 3.935 ( -1.183 4.873 -0.340) 5.026 4.250 ( 0.097 1.866 -0.749) 2.014 4.748 ( -1.485 -1.954 -0.238) 2.466 4.886 ( 0.856 -1.891 0.699) 2.190 4.994 ( 1.011 -1.407 -0.647) 1.850 5.024 ( 0.739 -1.159 -0.321) 1.411 5.211 ( -1.026 3.013 -0.256) 3.193 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.589 3.131 0.000) 3.512 0.945 ( -0.999 -0.936 -0.000) 1.369 1.041 ( -3.283 -4.454 -0.000) 5.533 1.116 ( 0.548 1.616 0.000) 1.706 1.195 ( -1.262 3.033 0.000) 3.285 1.261 ( -5.678 -0.078 0.000) 5.678 1.435 ( -2.134 -1.103 -0.000) 2.402 1.644 ( -0.103 0.913 0.000) 0.918 2.183 ( 3.874 2.236 0.000) 4.473 3.031 ( 3.802 4.505 0.000) 5.895 3.281 ( 1.367 -3.859 -0.000) 4.094 3.392 ( -2.127 -0.560 0.000) 2.199 3.675 ( -2.475 -1.748 -0.000) 3.030 3.717 ( -0.362 -0.894 -0.000) 0.964 3.891 ( 4.254 1.138 -0.000) 4.403 4.216 ( 1.788 1.505 0.000) 2.337 4.741 ( -2.246 1.140 0.000) 2.519 4.905 ( -1.642 -0.799 -0.000) 1.826 4.983 ( -1.142 -1.147 -0.000) 1.619 5.021 ( -1.141 -0.011 0.000) 1.141 5.201 ( 3.211 1.519 0.000) 3.552 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -1.388 -1.267 4.509) 4.886 0.859 ( -4.905 -3.679 2.381) 6.578 0.912 ( 3.799 -1.828 -0.605) 4.259 1.030 ( -0.285 -3.671 -0.029) 3.682 1.160 ( 0.715 -1.637 2.525) 3.093 1.232 ( 1.997 -3.531 1.402) 4.292 1.460 ( -0.442 -0.208 -1.044) 1.153 1.618 ( 0.229 -1.662 -5.076) 5.346 2.318 ( 0.391 4.078 2.035) 4.574 3.180 ( 2.651 3.961 0.319) 4.777 3.299 ( -0.891 -1.493 0.685) 1.869 3.403 ( -0.333 0.535 -2.428) 2.508 3.467 ( -2.269 -1.208 -1.815) 3.147 3.684 ( 0.026 -1.113 0.011) 1.114 4.017 ( 0.203 3.209 1.947) 3.759 4.286 ( 0.546 1.824 0.644) 2.010 4.708 ( 0.083 -3.042 0.137) 3.046 4.835 ( -0.300 -0.722 -0.415) 0.884 4.958 ( 0.032 -2.021 -0.222) 2.033 4.994 ( 0.361 -0.342 0.053) 0.500 5.289 ( 0.121 2.550 -0.048) 2.554 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.564 4.567 1.808) 4.944 0.860 ( 2.100 4.231 0.126) 4.726 1.000 ( 2.687 -0.362 -1.489) 3.093 1.105 ( 2.492 -2.619 -1.142) 3.791 1.236 ( 1.887 0.076 -1.534) 2.433 1.336 ( 3.965 -1.627 -1.004) 4.402 1.564 ( 2.435 -0.159 4.954) 5.523 1.621 ( 3.044 -3.731 -3.503) 5.954 2.196 ( -6.784 2.977 -0.480) 7.424 3.061 ( -4.662 3.090 -2.790) 6.250 3.301 ( -2.810 -3.288 3.903) 5.826 3.349 ( 4.510 1.399 -0.011) 4.722 3.531 ( 1.650 0.823 0.902) 2.053 3.741 ( 1.719 -2.673 -0.643) 3.243 3.941 ( -4.389 1.135 -0.178) 4.537 4.252 ( -1.729 -0.104 -1.116) 2.060 4.753 ( 2.406 1.621 -0.029) 2.902 4.863 ( 0.243 -0.907 0.527) 1.077 5.004 ( 2.000 -1.084 -0.349) 2.301 5.031 ( 1.857 -0.820 -0.383) 2.066 5.209 ( -3.260 1.104 -0.271) 3.452 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -2.594 -1.071 0.000) 2.807 0.818 ( -5.180 -3.607 -0.000) 6.312 0.944 ( -4.197 2.608 0.000) 4.941 1.056 ( -5.897 -1.842 0.000) 6.178 1.119 ( -2.532 2.571 0.000) 3.609 1.219 ( -2.258 0.296 0.000) 2.277 1.461 ( 2.734 0.440 -0.000) 2.769 1.665 ( 0.796 0.210 -0.000) 0.824 2.300 ( 2.910 0.785 -0.000) 3.014 3.193 ( 3.235 3.643 0.000) 4.872 3.262 ( 1.077 -1.745 -0.000) 2.051 3.360 ( 1.076 -0.805 -0.000) 1.344 3.570 ( -3.085 -2.416 -0.000) 3.918 3.686 ( -1.207 -0.118 0.000) 1.213 3.992 ( 2.960 0.459 -0.000) 2.995 4.282 ( 1.398 0.824 0.000) 1.623 4.696 ( -2.431 0.151 0.000) 2.436 4.847 ( -0.935 -0.803 -0.000) 1.233 4.949 ( -1.238 0.330 0.000) 1.281 5.005 ( -1.196 0.530 0.000) 1.308 5.289 ( 2.666 0.168 -0.000) 2.671 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.816 0.496 5.186) 5.273 0.840 ( 3.810 3.954 1.787) 5.775 0.947 ( 3.840 -1.269 0.430) 4.067 1.035 ( 3.692 -0.405 -1.818) 4.135 1.175 ( 2.124 -0.781 1.646) 2.798 1.211 ( 2.738 -1.875 2.047) 3.899 1.451 ( -0.573 0.240 -0.310) 0.694 1.613 ( 1.067 -0.059 -4.806) 4.923 2.324 ( -3.481 -0.445 1.779) 3.934 3.210 ( -2.752 -3.042 0.877) 4.194 3.253 ( -2.579 0.491 -0.038) 2.626 3.353 ( -0.478 1.914 -0.602) 2.063 3.529 ( 3.606 1.353 -3.314) 5.081 3.686 ( 1.260 0.179 -0.008) 1.272 4.017 ( -3.262 -0.261 1.860) 3.764 4.289 ( -1.521 -0.582 0.567) 1.724 4.701 ( 2.500 -0.117 0.414) 2.536 4.840 ( 1.074 0.584 -0.590) 1.357 4.949 ( 1.240 -0.197 0.104) 1.259 5.002 ( 1.079 -0.406 -0.255) 1.181 5.289 ( -2.608 -0.117 -0.015) 2.611 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.565 -2.568 0.005) 2.630 0.969 ( -0.507 4.680 0.051) 4.707 1.057 ( -2.991 -2.249 -2.986) 4.787 1.156 ( 1.427 2.144 -1.742) 3.109 1.282 ( -3.908 1.404 1.843) 4.543 1.397 ( -6.082 0.400 2.026) 6.423 1.571 ( -4.364 0.604 -3.207) 5.449 1.662 ( -1.458 -0.667 0.162) 1.612 2.086 ( 7.163 -0.327 1.231) 7.275 3.059 ( 2.931 3.706 0.279) 4.733 3.158 ( 0.622 -3.003 0.631) 3.131 3.448 ( -2.885 -0.461 -0.659) 2.995 3.606 ( -0.739 -3.053 1.119) 3.334 3.741 ( -0.914 0.896 -0.123) 1.286 3.824 ( 4.927 0.901 -0.970) 5.102 4.209 ( 1.659 1.207 0.207) 2.062 4.832 ( -2.604 1.154 -0.070) 2.849 4.887 ( -1.053 -2.924 0.104) 3.110 5.017 ( -1.533 1.209 -0.139) 1.957 5.046 ( 0.073 1.111 0.211) 1.134 5.157 ( 2.129 -0.021 0.137) 2.134 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 1.432 3.888 0.000) 4.143 0.835 ( 4.191 5.884 0.000) 7.224 0.910 ( -4.064 1.317 0.000) 4.272 1.031 ( 2.666 3.412 0.000) 4.330 1.108 ( -2.747 2.715 0.000) 3.863 1.235 ( -0.533 2.997 0.000) 3.044 1.478 ( -0.332 -0.982 -0.000) 1.037 1.674 ( -0.279 0.093 0.000) 0.294 2.292 ( -0.731 -3.811 -0.000) 3.880 3.177 ( -3.352 -3.791 -0.000) 5.061 3.292 ( 1.947 1.841 0.000) 2.679 3.422 ( -1.518 1.914 0.000) 2.443 3.500 ( 4.292 -1.753 -0.000) 4.636 3.684 ( 0.025 1.144 0.000) 1.145 3.991 ( -0.448 -3.043 -0.000) 3.076 4.278 ( -0.781 -1.750 -0.000) 1.917 4.706 ( -0.119 3.208 0.000) 3.210 4.840 ( 0.477 0.436 0.000) 0.646 4.961 ( -0.072 2.335 0.000) 2.336 4.993 ( -0.531 0.141 0.000) 0.549 5.290 ( -0.172 -2.573 -0.000) 2.579 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 2.156 -3.524 1.080) 4.270 0.914 ( -4.098 -3.064 -4.409) 6.755 0.999 ( 4.525 0.530 -1.744) 4.879 1.139 ( 4.077 0.873 0.520) 4.201 1.186 ( 0.386 1.205 2.891) 3.156 1.273 ( 4.752 -0.095 -0.066) 4.753 1.512 ( 2.749 2.090 5.578) 6.561 1.635 ( 0.923 -0.104 -0.951) 1.329 2.190 ( -5.129 -2.538 0.461) 5.741 3.044 ( -3.898 -4.707 1.422) 6.275 3.257 ( -1.395 3.837 -1.798) 4.461 3.399 ( 2.213 0.520 0.333) 2.298 3.609 ( 2.020 0.461 -4.692) 5.129 3.738 ( 1.502 1.678 0.982) 2.457 3.913 ( -4.634 -1.063 1.563) 5.005 4.229 ( -1.873 -0.966 1.086) 2.371 4.743 ( 2.145 -1.272 0.225) 2.504 4.900 ( 1.769 0.895 -0.535) 2.054 4.985 ( 1.241 1.033 0.236) 1.632 5.021 ( 1.066 0.235 0.034) 1.092 5.205 ( -3.120 -1.344 0.306) 3.411 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.893 -0.562 0.463) 1.153 0.882 ( -6.750 -3.208 1.082) 7.551 1.036 ( -0.246 1.781 1.833) 2.567 1.127 ( -3.115 1.049 1.501) 3.613 1.268 ( -2.684 -0.946 0.553) 2.900 1.321 ( -2.260 3.928 -2.462) 5.157 1.462 ( -3.330 -0.713 -3.544) 4.915 1.660 ( -0.936 2.086 0.277) 2.303 2.201 ( 6.038 -3.074 0.166) 6.777 3.122 ( 4.798 -2.685 2.619) 6.090 3.235 ( 2.652 3.842 -2.167) 5.147 3.358 ( -4.052 -1.314 0.629) 4.306 3.527 ( -0.732 -2.802 0.184) 2.902 3.750 ( -2.229 2.775 0.247) 3.568 3.930 ( 4.120 -0.668 -0.937) 4.277 4.266 ( 1.218 0.597 0.307) 1.390 4.753 ( -2.474 -1.273 -0.046) 2.783 4.853 ( -0.153 0.396 -0.348) 0.549 5.011 ( -2.272 1.956 0.345) 3.018 5.043 ( -1.648 0.608 0.627) 1.865 5.213 ( 3.150 -0.892 0.068) 3.274 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -6.564 0.304 0.000) 6.571 0.904 ( 5.323 1.551 -0.000) 5.545 1.038 ( 3.294 1.621 0.000) 3.671 1.082 ( -0.469 -1.411 -0.000) 1.487 1.214 ( 1.453 2.521 0.000) 2.910 1.252 ( -2.913 5.927 0.000) 6.604 1.485 ( -0.621 4.003 0.000) 4.051 1.654 ( -2.181 0.203 0.000) 2.190 2.163 ( -1.110 -4.922 -0.000) 5.046 3.016 ( -3.949 -4.137 -0.000) 5.720 3.361 ( 1.776 1.327 0.000) 2.217 3.396 ( -1.530 1.869 0.000) 2.415 3.616 ( 4.940 0.521 -0.000) 4.968 3.717 ( 0.954 0.624 0.000) 1.140 3.890 ( -1.197 -4.225 -0.000) 4.391 4.211 ( -1.165 -1.924 -0.000) 2.249 4.752 ( -1.910 2.538 0.000) 3.176 4.876 ( 1.358 0.088 -0.000) 1.361 4.992 ( 0.040 0.705 0.000) 0.706 5.034 ( 1.167 3.218 0.000) 3.423 5.200 ( -1.696 -3.595 -0.000) 3.975 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 1.846 -3.284 4.545) 5.904 0.822 ( -5.382 -7.516 7.046) 11.623 1.042 ( -0.824 -0.072 -0.319) 0.887 1.163 ( -0.618 -0.136 0.559) 0.844 1.236 ( -0.031 -1.745 -1.096) 2.061 1.376 ( 1.215 -3.737 3.249) 5.098 1.570 ( 0.205 -0.360 -2.836) 2.866 1.674 ( 1.448 -0.953 2.817) 3.308 2.039 ( 2.884 -0.755 -3.555) 4.639 2.941 ( 1.726 -1.417 2.268) 3.183 3.340 ( 1.032 3.995 -3.227) 5.238 3.435 ( -4.374 -0.428 0.273) 4.404 3.528 ( -0.777 -0.751 -3.401) 3.569 3.774 ( 2.434 -1.181 1.480) 3.084 3.897 ( -0.252 3.549 0.854) 3.659 4.259 ( -0.156 2.495 2.210) 3.336 4.748 ( -1.593 -2.545 0.076) 3.004 4.848 ( 1.588 -0.993 -0.726) 2.008 5.019 ( 0.561 -0.624 1.348) 1.588 5.074 ( -0.477 -1.950 0.184) 2.016 5.192 ( -0.851 3.962 0.791) 4.129 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.467 0.694 1.666) 1.864 0.882 ( 3.181 6.164 1.640) 7.127 1.035 ( -2.689 1.073 1.870) 3.446 1.116 ( -1.109 2.451 -2.779) 3.868 1.224 ( -1.500 1.040 -1.930) 2.656 1.363 ( -1.310 3.076 1.694) 3.748 1.465 ( 0.970 3.799 -2.514) 4.657 1.690 ( -1.392 3.045 0.586) 3.399 2.176 ( 2.489 -7.777 -0.585) 8.186 3.150 ( 2.036 -3.550 2.261) 4.676 3.250 ( -1.460 -1.792 1.030) 2.531 3.356 ( 2.628 1.633 -0.654) 3.163 3.496 ( 0.013 1.692 -0.804) 1.874 3.753 ( -2.795 2.390 -0.100) 3.679 3.926 ( 0.804 -4.451 -0.915) 4.614 4.258 ( -0.877 -1.538 0.144) 1.776 4.752 ( 1.573 1.891 0.164) 2.465 4.874 ( -0.554 1.786 -0.475) 1.929 5.008 ( -1.221 1.322 0.656) 1.915 5.032 ( -1.255 1.658 0.383) 2.115 5.215 ( 0.885 -3.018 0.094) 3.146 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -10.778 -2.018 0.000) 10.965 0.727 ( -10.397 -9.706 -0.000) 14.224 0.999 ( -9.066 -4.826 -0.000) 10.270 1.124 ( 1.094 0.172 -0.000) 1.107 1.236 ( -0.340 2.984 0.000) 3.004 1.284 ( -1.659 1.177 0.000) 2.034 1.564 ( 1.455 1.944 0.000) 2.428 1.635 ( -0.686 1.580 0.000) 1.723 2.117 ( 1.881 -0.832 -0.000) 2.057 2.891 ( -1.847 -1.820 -0.000) 2.592 3.426 ( -0.077 1.844 0.000) 1.846 3.436 ( 2.586 1.629 0.000) 3.056 3.706 ( 1.203 -0.383 -0.000) 1.262 3.708 ( 0.416 0.028 -0.000) 0.417 3.819 ( 1.386 -2.614 -0.000) 2.959 4.179 ( 0.356 -0.374 -0.000) 0.516 4.745 ( -2.867 1.880 0.000) 3.429 4.865 ( -0.498 -1.796 -0.000) 1.864 4.990 ( -1.566 -0.115 0.000) 1.570 5.090 ( -1.396 0.139 0.000) 1.403 5.155 ( 2.809 0.613 -0.000) 2.875 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.059 -1.662 4.695) 5.845 0.820 ( 6.701 4.734 6.352) 10.376 1.068 ( 1.090 1.872 -0.619) 2.253 1.159 ( 1.093 -0.153 -0.989) 1.482 1.259 ( 2.296 0.946 0.385) 2.513 1.333 ( 1.101 -2.019 2.393) 3.319 1.582 ( 0.744 0.118 -0.013) 0.753 1.685 ( 2.118 -1.640 2.264) 3.507 2.029 ( 0.162 -2.968 -4.437) 5.340 2.951 ( 2.146 -1.856 2.385) 3.707 3.317 ( -5.081 -0.055 -0.571) 5.113 3.434 ( 0.637 2.800 -2.914) 4.091 3.547 ( 1.013 1.806 -2.664) 3.374 3.774 ( 1.622 -2.969 1.479) 3.692 3.894 ( -4.024 0.484 0.744) 4.121 4.255 ( -2.614 0.133 2.107) 3.360 4.740 ( 2.129 1.168 -0.040) 2.429 4.878 ( 2.489 -1.063 -0.866) 2.842 5.007 ( 0.201 -0.724 1.389) 1.579 5.061 ( 0.834 0.555 0.590) 1.163 5.199 ( -3.365 0.854 0.673) 3.536 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 3.165 0.377 0.578) 3.240 0.960 ( -4.213 2.818 -0.771) 5.127 1.059 ( 1.214 1.480 -3.470) 3.963 1.122 ( -4.664 -0.588 -2.424) 5.289 1.251 ( 2.140 4.461 0.803) 5.013 1.441 ( -0.964 5.125 2.625) 5.838 1.578 ( 0.800 3.192 -1.646) 3.679 1.719 ( -2.444 2.867 1.846) 4.195 2.034 ( 1.707 -7.893 -0.811) 8.116 3.047 ( -4.783 -2.066 0.261) 5.216 3.227 ( 4.355 -3.683 2.794) 6.351 3.433 ( 1.194 2.583 -0.716) 2.935 3.580 ( 1.783 2.998 -0.283) 3.499 3.738 ( -1.604 0.936 -0.134) 1.862 3.827 ( -0.086 -5.025 -1.167) 5.159 4.201 ( -1.001 -1.401 -0.040) 1.722 4.835 ( 1.204 1.978 0.111) 2.319 4.884 ( -1.714 1.531 -0.011) 2.298 5.013 ( -0.139 0.648 -0.224) 0.700 5.059 ( 0.431 1.129 0.539) 1.324 5.152 ( -0.550 -2.515 0.017) 2.574 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -12.494 0.795 0.000) 12.520 0.614 ( -12.799 0.665 0.000) 12.816 0.931 ( -15.856 -0.571 0.000) 15.866 1.147 ( 1.649 1.638 0.000) 2.325 1.266 ( 0.770 0.099 -0.000) 0.776 1.277 ( -3.857 -1.927 -0.000) 4.312 1.575 ( 1.803 -0.475 -0.000) 1.864 1.663 ( -1.234 0.411 0.000) 1.301 2.110 ( 2.760 0.217 -0.000) 2.768 2.876 ( -1.427 0.278 0.000) 1.454 3.404 ( 3.647 -2.512 -0.000) 4.429 3.480 ( 0.290 0.966 0.000) 1.008 3.685 ( -2.004 -0.010 0.000) 2.004 3.751 ( 2.382 2.572 0.000) 3.505 3.770 ( 2.377 -1.496 -0.000) 2.809 4.174 ( 0.760 -0.034 -0.000) 0.761 4.776 ( -3.266 -0.375 0.000) 3.288 4.847 ( -1.808 1.346 0.000) 2.255 4.985 ( -1.818 -0.459 0.000) 1.875 5.081 ( -0.611 -0.585 -0.000) 0.846 5.168 ( 3.039 0.155 -0.000) 3.043 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.000 0.000 16.046) 16.046 0.346 ( 0.000 0.000 16.046) 16.046 0.498 ( 0.000 0.000 23.753) 23.753 1.132 ( -0.000 -0.000 -1.177) 1.177 1.132 ( -0.000 -0.000 -1.177) 1.177 1.314 ( -0.000 -0.000 -3.107) 3.107 1.635 ( -0.000 -0.000 -1.491) 1.491 1.635 ( -0.000 -0.000 -1.491) 1.491 2.148 ( -0.000 -0.000 -4.683) 4.683 2.889 ( 0.000 0.000 2.335) 2.335 3.437 ( -0.000 -0.000 -0.222) 0.222 3.437 ( -0.000 -0.000 -0.222) 0.222 3.612 ( -0.000 -0.000 -0.198) 0.198 3.715 ( -0.000 -0.000 -5.194) 5.194 4.032 ( 0.000 0.000 2.901) 2.901 4.455 ( 0.000 0.000 0.256) 0.256 4.697 ( 0.000 0.000 0.302) 0.302 4.697 ( 0.000 0.000 0.302) 0.302 4.947 ( 0.000 0.000 1.321) 1.321 4.947 ( 0.000 0.000 1.321) 1.321 5.379 ( -0.000 -0.000 -0.070) 0.070 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.015 0.609 5.712) 7.008 0.903 ( 6.815 0.625 7.388) 10.070 1.065 ( 2.443 -1.889 1.024) 3.253 1.161 ( 1.841 0.583 -0.539) 2.005 1.248 ( 2.244 -1.322 -1.814) 3.174 1.329 ( 5.909 2.119 5.584) 8.402 1.576 ( 0.616 -0.612 0.098) 0.873 1.656 ( 2.094 -0.307 -0.801) 2.263 2.005 ( -1.343 0.412 -4.880) 5.078 2.928 ( 0.926 -0.326 2.087) 2.306 3.323 ( -4.689 0.585 -1.988) 5.127 3.470 ( 0.733 0.594 -1.594) 1.852 3.564 ( 1.542 -1.299 -3.104) 3.701 3.732 ( 1.094 0.350 1.785) 2.123 3.902 ( -5.124 0.059 1.254) 5.276 4.259 ( -3.698 0.129 2.416) 4.419 4.766 ( 2.838 0.737 -0.325) 2.950 4.842 ( 2.630 -1.624 -0.551) 3.139 5.006 ( 0.772 0.502 1.163) 1.484 5.072 ( 2.322 0.479 0.761) 2.490 5.207 ( -5.260 -0.239 0.673) 5.308 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.859 0.122 1.098) 2.163 0.990 ( -4.312 -0.599 -3.174) 5.388 1.074 ( 1.081 0.984 -3.814) 4.084 1.120 ( -2.974 0.746 -3.532) 4.677 1.318 ( 0.844 1.047 2.550) 2.883 1.486 ( -0.888 -1.308 4.211) 4.497 1.619 ( -2.583 0.351 -1.977) 3.272 1.715 ( 0.226 -3.718 0.271) 3.735 1.969 ( 2.537 2.912 0.932) 3.973 3.026 ( -4.407 0.200 0.562) 4.447 3.170 ( 3.974 -1.819 1.530) 4.630 3.472 ( 1.180 0.764 -1.141) 1.811 3.620 ( 2.263 0.212 -0.078) 2.274 3.747 ( -1.478 0.329 -0.028) 1.514 3.765 ( -0.692 -0.178 -0.815) 1.084 4.189 ( -1.180 0.244 0.308) 1.244 4.856 ( 0.281 0.101 0.006) 0.298 4.904 ( 0.358 -0.059 0.224) 0.427 5.026 ( -0.361 0.748 -0.013) 0.831 5.050 ( -0.852 -1.264 -0.341) 1.562 5.136 ( -0.071 0.353 0.510) 0.624 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 3.303 4.667 1.825) 6.002 0.806 ( 8.260 6.930 -6.413) 12.545 1.030 ( -3.634 -1.889 -1.295) 4.296 1.140 ( -2.563 -0.570 0.237) 2.636 1.237 ( -0.268 -0.974 0.722) 1.242 1.288 ( 0.572 -1.545 4.791) 5.067 1.559 ( -0.277 -2.425 5.160) 5.708 1.625 ( -0.722 0.788 -0.062) 1.071 2.137 ( 2.063 2.435 -0.637) 3.254 2.958 ( 2.818 3.644 1.186) 4.757 3.341 ( 0.762 -4.421 -1.253) 4.658 3.408 ( -2.569 -0.374 -0.674) 2.682 3.612 ( -1.542 0.032 -5.483) 5.696 3.760 ( -0.856 -0.224 1.812) 2.017 3.888 ( 1.702 1.380 1.517) 2.665 4.214 ( 0.458 0.508 1.956) 2.072 4.728 ( 0.381 0.055 0.126) 0.405 4.892 ( -0.704 1.271 -0.468) 1.527 4.998 ( 0.330 -0.169 0.665) 0.762 5.053 ( -0.783 -2.349 -0.330) 2.498 5.176 ( 0.783 1.249 0.728) 1.644 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.410 0.391 -0.078) 0.571 0.901 ( -0.036 -1.801 2.116) 2.779 0.991 ( -1.341 -5.586 -0.966) 5.826 1.097 ( 3.077 -3.626 -0.200) 4.760 1.239 ( 0.279 -3.556 2.257) 4.221 1.298 ( -1.975 -2.410 -2.468) 3.975 1.544 ( -1.200 -3.402 0.544) 3.648 1.598 ( 1.667 -4.307 -1.268) 4.789 2.224 ( -0.196 7.651 0.660) 7.682 3.118 ( 2.158 3.967 1.377) 4.721 3.231 ( -3.307 3.559 -3.810) 6.174 3.380 ( 1.300 -3.182 0.383) 3.459 3.539 ( -0.390 -2.756 1.676) 3.249 3.714 ( 0.527 -1.563 0.148) 1.657 3.950 ( -0.237 5.338 -0.144) 5.345 4.250 ( -0.088 2.522 0.286) 2.539 4.773 ( -0.333 -3.443 -0.339) 3.475 4.858 ( 1.005 -1.460 0.243) 1.790 4.989 ( -0.329 -1.825 -0.506) 1.922 5.019 ( -0.284 -1.458 0.417) 1.542 5.222 ( 0.047 3.768 -0.015) 3.768 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.608 7.277 0.000) 7.303 0.894 ( 5.128 4.099 0.000) 6.565 1.035 ( 1.869 -1.515 -0.000) 2.406 1.113 ( -1.041 -2.251 -0.000) 2.480 1.273 ( -4.163 3.256 0.000) 5.285 1.359 ( -3.823 6.497 0.000) 7.539 1.505 ( -3.818 -0.639 0.000) 3.872 1.667 ( -1.893 0.645 0.000) 2.000 2.105 ( 3.744 -0.446 -0.000) 3.770 2.962 ( 2.800 4.072 0.000) 4.942 3.273 ( -0.752 -4.951 -0.000) 5.008 3.445 ( -2.725 -0.463 0.000) 2.764 3.700 ( 0.019 -2.764 -0.000) 2.764 3.721 ( -0.389 0.185 0.000) 0.430 3.798 ( 4.776 -0.023 -0.000) 4.777 4.185 ( 1.190 0.898 0.000) 1.491 4.793 ( -2.704 2.456 0.000) 3.653 4.919 ( 0.555 0.448 0.000) 0.713 5.006 ( -1.001 0.537 0.000) 1.136 5.038 ( -0.718 -1.205 -0.000) 1.403 5.152 ( 1.405 0.330 -0.000) 1.444 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.269 -0.558 1.403) 1.534 0.890 ( -2.783 -1.236 1.562) 3.422 0.974 ( -3.114 -2.224 -0.601) 3.874 1.051 ( -2.357 -1.488 -1.371) 3.106 1.181 ( -2.250 -1.860 3.326) 4.426 1.203 ( 0.169 -1.321 -0.533) 1.434 1.467 ( -1.065 -2.028 2.567) 3.440 1.624 ( -0.515 -0.812 -3.491) 3.621 2.279 ( 3.402 3.883 1.970) 5.525 3.119 ( 3.450 5.049 1.336) 6.259 3.291 ( 1.524 -2.793 -1.331) 3.449 3.380 ( 0.463 -0.441 -0.109) 0.649 3.550 ( -3.942 -0.949 -4.051) 5.731 3.703 ( -1.689 -1.183 0.167) 2.069 3.988 ( 2.692 2.564 1.988) 4.216 4.264 ( 1.502 1.752 1.017) 2.521 4.714 ( -0.775 -1.350 0.241) 1.576 4.859 ( -1.919 -1.076 -0.604) 2.282 4.965 ( -0.663 -1.627 -0.048) 1.757 5.000 ( -0.845 -0.349 0.171) 0.930 5.263 ( 2.346 2.302 0.106) 3.288 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -1.447 1.467 0.311) 2.084 0.872 ( -2.301 2.313 5.845) 6.694 0.944 ( 3.138 -1.692 -2.654) 4.445 1.066 ( 1.945 -4.545 -1.109) 5.066 1.181 ( 2.615 -2.271 -0.199) 3.470 1.282 ( 1.152 -0.078 -3.940) 4.105 1.507 ( 2.802 -1.928 4.942) 6.000 1.556 ( 3.058 -4.245 -3.207) 6.136 2.306 ( -3.856 3.964 -0.268) 5.536 3.161 ( -4.663 2.548 -2.574) 5.904 3.277 ( 2.168 2.814 -0.347) 3.569 3.352 ( -1.691 -1.501 2.707) 3.527 3.491 ( 2.105 -1.586 1.004) 2.820 3.705 ( 1.621 -1.987 -0.040) 2.565 4.013 ( -2.603 2.750 -0.167) 3.790 4.283 ( -1.181 1.240 -0.562) 1.802 4.718 ( 1.072 -0.991 -0.112) 1.465 4.847 ( 1.160 -1.664 0.440) 2.075 4.965 ( 1.333 -1.139 -0.156) 1.760 5.005 ( 0.900 -0.738 -0.357) 1.217 5.266 ( -2.156 2.143 -0.131) 3.042 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -3.476 -1.887 -0.000) 3.955 0.944 ( -5.639 -3.646 -0.000) 6.715 1.007 ( -0.785 4.097 0.000) 4.172 1.156 ( -2.658 1.564 0.000) 3.084 1.211 ( -6.446 -0.404 0.000) 6.459 1.267 ( -2.734 0.893 0.000) 2.876 1.441 ( -2.511 0.739 0.000) 2.617 1.654 ( 0.022 0.121 0.000) 0.123 2.218 ( 5.128 0.885 -0.000) 5.204 3.123 ( 3.575 4.564 0.000) 5.798 3.210 ( 2.940 -3.113 -0.000) 4.282 3.383 ( -2.507 -0.596 0.000) 2.577 3.615 ( -1.140 -4.054 -0.000) 4.211 3.714 ( -1.453 0.849 0.000) 1.683 3.912 ( 4.808 0.821 -0.000) 4.877 4.246 ( 1.915 1.387 0.000) 2.364 4.760 ( -3.735 0.492 0.000) 3.767 4.869 ( -1.099 -2.025 -0.000) 2.304 4.981 ( -1.794 1.020 0.000) 2.064 5.035 ( -1.515 0.913 0.000) 1.769 5.220 ( 3.781 0.275 -0.000) 3.791 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 -0.000 8.301) 8.301 0.798 ( 0.000 0.000 2.388) 2.388 0.900 ( -0.000 -0.000 -0.703) 0.703 0.980 ( -0.000 -0.000 0.179) 0.179 1.163 ( -0.000 -0.000 6.463) 6.463 1.176 ( -0.000 0.000 -1.903) 1.903 1.467 ( -0.000 -0.000 -2.228) 2.228 1.598 ( -0.000 0.000 -6.776) 6.776 2.359 ( -0.000 -0.000 2.196) 2.196 3.235 ( -0.000 -0.000 -0.979) 0.979 3.277 ( -0.000 -0.000 3.024) 3.024 3.387 ( -0.000 -0.000 -0.515) 0.515 3.469 ( -0.000 -0.000 -4.707) 4.707 3.672 ( -0.000 -0.000 0.032) 0.032 4.051 ( -0.000 -0.000 2.095) 2.095 4.305 ( -0.000 -0.000 0.674) 0.674 4.674 ( -0.000 -0.000 0.311) 0.311 4.828 ( -0.000 -0.000 -0.696) 0.696 4.936 ( -0.000 -0.000 0.081) 0.081 4.991 ( -0.000 -0.000 -0.135) 0.135 5.316 ( -0.000 -0.000 -0.066) 0.066 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -3.033 4.017 0.000) 5.033 0.787 ( -0.848 1.486 0.000) 1.711 0.996 ( -4.054 2.298 0.000) 4.659 1.054 ( -4.090 1.500 0.000) 4.356 1.186 ( -4.831 2.463 0.000) 5.422 1.246 ( -0.607 3.431 0.000) 3.484 1.455 ( 2.115 -0.588 -0.000) 2.195 1.668 ( 0.676 0.340 0.000) 0.757 2.278 ( 2.175 -3.159 -0.000) 3.836 3.222 ( 1.682 -1.543 -0.000) 2.282 3.249 ( 0.037 0.851 0.000) 0.852 3.361 ( 3.987 0.907 -0.000) 4.089 3.506 ( -1.996 -3.351 -0.000) 3.900 3.705 ( -1.965 1.933 0.000) 2.756 3.977 ( 1.865 -2.026 -0.000) 2.754 4.282 ( 0.317 -0.738 -0.000) 0.804 4.716 ( -1.042 1.693 0.000) 1.988 4.843 ( -0.472 0.599 0.000) 0.763 4.975 ( -1.462 2.084 0.000) 2.546 5.016 ( -1.565 0.581 0.000) 1.669 5.269 ( 2.131 -2.027 -0.000) 2.941 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.734 -1.304 2.722) 3.107 1.010 ( -3.590 -1.867 0.932) 4.152 1.035 ( -1.415 0.911 -1.493) 2.250 1.181 ( -0.801 0.208 -0.098) 0.833 1.276 ( -0.373 -2.126 1.745) 2.775 1.411 ( -5.396 1.139 0.292) 5.523 1.546 ( -4.762 -2.768 -2.420) 6.016 1.670 ( 0.141 1.254 -1.304) 1.815 2.059 ( 7.642 -2.583 0.786) 8.105 3.044 ( 2.632 -3.249 2.713) 4.984 3.198 ( 0.930 4.836 -1.755) 5.228 3.440 ( -3.041 -0.173 -0.491) 3.085 3.534 ( -0.765 -3.582 -0.576) 3.708 3.784 ( -0.755 2.503 0.651) 2.694 3.844 ( 3.833 1.283 -0.643) 4.093 4.242 ( 1.083 2.011 0.758) 2.406 4.809 ( -2.641 -3.243 0.043) 4.183 4.851 ( 0.093 -0.459 -0.400) 0.615 5.039 ( -0.264 0.606 0.568) 0.871 5.083 ( -2.119 2.107 0.306) 3.004 5.154 ( 2.414 0.226 0.251) 2.438 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 3.040 3.384 0.000) 4.549 0.943 ( -5.858 1.529 0.000) 6.054 0.959 ( 2.554 4.266 0.000) 4.972 1.083 ( 1.546 3.515 0.000) 3.840 1.188 ( -0.002 1.589 0.000) 1.589 1.310 ( -2.512 6.584 0.000) 7.047 1.496 ( 0.173 3.027 0.000) 3.032 1.688 ( -0.876 1.588 0.000) 1.813 2.181 ( -0.454 -7.023 -0.000) 7.038 3.104 ( -4.703 -3.290 -0.000) 5.740 3.312 ( 3.229 -0.530 -0.000) 3.272 3.421 ( -0.065 -1.270 -0.000) 1.272 3.511 ( 4.429 2.845 0.000) 5.264 3.712 ( -0.832 1.443 0.000) 1.666 3.910 ( -0.682 -4.774 -0.000) 4.823 4.236 ( -1.205 -2.150 -0.000) 2.464 4.780 ( 0.065 3.639 0.000) 3.640 4.855 ( -0.016 1.073 0.000) 1.073 4.999 ( -0.630 0.470 0.000) 0.786 5.019 ( 0.088 3.070 0.000) 3.071 5.222 ( -0.374 -3.888 -0.000) 3.906 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -2.542 1.886 6.858) 7.553 0.839 ( -0.918 0.750 2.540) 2.803 1.056 ( 0.445 0.263 2.094) 2.157 1.139 ( -1.304 -0.030 -0.889) 1.578 1.250 ( -0.150 -0.621 -1.108) 1.279 1.368 ( -0.688 0.525 1.032) 1.347 1.478 ( -1.391 2.678 -5.168) 5.985 1.706 ( -0.062 2.180 -1.718) 2.776 2.099 ( 5.118 -6.932 0.176) 8.618 3.061 ( 4.855 -3.355 2.575) 6.439 3.307 ( 1.650 3.176 -2.003) 4.101 3.336 ( -5.248 -0.755 0.694) 5.347 3.495 ( 0.394 -0.007 -0.724) 0.824 3.806 ( -2.003 2.239 0.426) 3.034 3.902 ( 1.371 -1.886 -0.629) 2.415 4.276 ( -0.868 0.452 0.596) 1.146 4.734 ( 0.085 -0.392 0.126) 0.420 4.865 ( 1.279 0.444 -0.609) 1.485 5.045 ( -1.566 0.384 1.094) 1.948 5.055 ( -1.211 1.153 0.434) 1.727 5.197 ( 0.537 -0.297 0.111) 0.623 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -8.971 0.112 0.000) 8.972 0.882 ( -2.977 -4.288 -0.000) 5.220 1.010 ( 0.882 -0.477 -0.000) 1.003 1.091 ( 3.052 1.387 0.000) 3.352 1.292 ( -0.158 3.734 0.000) 3.737 1.364 ( -7.418 4.195 0.000) 8.522 1.557 ( -0.433 2.103 0.000) 2.147 1.674 ( -3.169 1.758 0.000) 3.624 2.073 ( 2.397 -3.454 -0.000) 4.204 2.949 ( -4.079 -2.349 -0.000) 4.707 3.353 ( 4.323 -1.646 -0.000) 4.626 3.448 ( -0.286 2.565 0.000) 2.581 3.637 ( 3.595 1.889 0.000) 4.061 3.722 ( -0.115 -0.128 -0.000) 0.172 3.801 ( 0.052 -4.251 -0.000) 4.251 4.181 ( -0.581 -1.040 -0.000) 1.191 4.808 ( -3.142 2.850 0.000) 4.242 4.873 ( -0.176 -0.345 -0.000) 0.387 5.007 ( -0.215 0.663 0.000) 0.697 5.093 ( 2.063 1.815 0.000) 2.748 5.130 ( -1.330 -2.676 -0.000) 2.989 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -1.315 -1.182 12.174) 12.302 0.696 ( 3.392 -1.568 8.631) 9.405 1.037 ( 2.144 -1.018 0.664) 2.465 1.144 ( 0.625 -1.938 -0.537) 2.106 1.199 ( 3.659 -1.930 0.272) 4.145 1.282 ( 2.873 -4.152 3.784) 6.310 1.575 ( -0.112 0.568 -2.428) 2.496 1.637 ( 2.148 -2.173 0.070) 3.056 2.026 ( 0.220 -0.467 -5.622) 5.645 2.928 ( 0.348 -0.151 1.798) 1.837 3.398 ( -1.866 1.095 -1.372) 2.562 3.430 ( -0.883 0.723 -1.927) 2.240 3.532 ( 0.355 0.645 -3.731) 3.803 3.738 ( 1.731 -1.964 2.291) 3.479 3.970 ( -3.231 3.214 0.988) 4.663 4.316 ( -3.186 3.059 2.769) 5.213 4.713 ( 0.296 -0.734 0.113) 0.800 4.817 ( 3.339 -2.166 -1.317) 4.192 5.002 ( 0.415 -0.986 2.194) 2.441 5.034 ( 1.413 -1.544 0.669) 2.197 5.273 ( -3.468 3.573 0.809) 5.045 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 1.281 1.039 3.549) 3.913 0.997 ( 1.384 3.773 1.823) 4.413 1.058 ( -1.051 1.275 -2.129) 2.695 1.166 ( 1.273 2.224 -0.737) 2.667 1.226 ( -0.798 0.362 -3.815) 3.914 1.427 ( 2.179 3.308 4.835) 6.250 1.562 ( 0.684 4.899 -2.382) 5.490 1.749 ( -0.364 2.171 1.050) 2.439 1.995 ( 2.290 -9.298 -1.330) 9.667 3.074 ( 3.262 -3.562 2.862) 5.614 3.216 ( -4.315 -1.414 0.572) 4.577 3.398 ( 1.955 2.439 -2.358) 3.915 3.547 ( 1.357 2.797 -0.460) 3.142 3.790 ( -2.682 0.905 0.053) 2.831 3.831 ( -0.839 -4.253 -0.428) 4.356 4.233 ( -2.129 -0.845 0.587) 2.364 4.790 ( 2.748 1.754 0.009) 3.260 4.899 ( 0.672 0.347 -0.387) 0.849 5.020 ( -0.540 0.268 0.419) 0.734 5.075 ( -1.391 2.123 0.827) 2.670 5.160 ( -0.738 -2.201 0.046) 2.322 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -8.867 0.790 0.000) 8.902 0.824 ( -7.181 0.310 0.000) 7.188 1.019 ( 2.442 0.486 -0.000) 2.490 1.113 ( 2.637 0.760 -0.000) 2.745 1.326 ( -2.834 -0.626 0.000) 2.902 1.403 ( -10.205 -0.340 0.000) 10.211 1.561 ( -0.155 -1.470 -0.000) 1.478 1.696 ( -1.676 -0.324 0.000) 1.707 2.049 ( 3.310 1.199 -0.000) 3.520 2.928 ( -3.983 0.360 0.000) 4.000 3.308 ( 5.592 -2.415 -0.000) 6.091 3.478 ( 0.369 -0.016 -0.000) 0.369 3.686 ( 3.475 2.055 0.000) 4.037 3.720 ( -1.087 0.808 0.000) 1.354 3.741 ( 0.257 -1.199 -0.000) 1.226 4.171 ( -0.505 0.129 0.000) 0.521 4.835 ( -2.301 -1.030 -0.000) 2.521 4.886 ( -1.959 2.172 0.000) 2.925 5.015 ( -1.054 0.089 0.000) 1.058 5.065 ( 2.329 -2.084 -0.000) 3.125 5.135 ( -0.172 0.836 0.000) 0.853 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.728 0.466 11.917) 11.948 0.742 ( 8.517 -0.187 9.758) 12.953 0.996 ( 4.548 -0.442 7.875) 9.105 1.122 ( 1.642 0.645 -1.049) 2.052 1.163 ( 5.194 -0.703 0.668) 5.284 1.252 ( 1.144 0.331 0.858) 1.467 1.581 ( -0.568 -0.223 -2.447) 2.522 1.612 ( 2.086 0.124 -2.128) 2.983 2.022 ( -0.466 0.071 -6.187) 6.205 2.927 ( -0.453 -0.053 1.613) 1.677 3.401 ( -2.901 0.177 -1.600) 3.317 3.450 ( 1.301 0.143 -1.119) 1.722 3.535 ( 1.223 -0.372 -4.760) 4.929 3.716 ( 0.431 0.102 2.997) 3.030 4.006 ( -4.807 -0.002 0.770) 4.868 4.356 ( -6.181 0.050 2.729) 6.757 4.718 ( 1.719 0.392 -0.111) 1.766 4.774 ( 4.253 -0.639 -1.249) 4.478 4.992 ( 0.524 0.244 2.066) 2.145 5.019 ( 2.680 -0.021 1.463) 3.054 5.313 ( -4.933 -0.028 0.516) 4.960 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 1.466 0.297 3.972) 4.244 1.028 ( 0.378 -0.150 -1.118) 1.190 1.072 ( -0.462 -0.054 -3.161) 3.195 1.174 ( -1.527 -0.063 -3.300) 3.637 1.271 ( 3.609 1.993 2.195) 4.671 1.472 ( 1.883 0.285 3.790) 4.242 1.640 ( 1.114 2.252 -1.472) 2.912 1.688 ( 1.773 -8.032 1.584) 8.376 1.927 ( 1.661 4.018 -1.507) 4.601 3.026 ( 3.449 -0.911 2.752) 4.505 3.195 ( -5.253 -0.558 -0.694) 5.328 3.445 ( 1.309 1.831 -2.091) 3.073 3.572 ( 2.268 -1.274 -0.644) 2.680 3.768 ( -0.420 0.230 0.745) 0.885 3.813 ( -3.898 0.259 -0.413) 3.928 4.227 ( -2.603 0.290 0.897) 2.769 4.820 ( 2.905 1.100 -0.164) 3.111 4.879 ( 1.781 -2.126 -0.146) 2.777 5.030 ( -0.027 0.768 0.491) 0.912 5.108 ( -3.895 0.772 0.234) 3.978 5.128 ( 0.476 -0.743 0.467) 0.998 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.764 0.032 0.786) 1.097 0.872 ( 1.921 -1.866 -2.437) 3.621 0.933 ( -2.507 -0.862 3.489) 4.382 1.015 ( 1.683 -3.904 -1.160) 4.406 1.160 ( -0.086 -2.579 0.068) 2.582 1.280 ( -0.347 -0.235 -0.554) 0.695 1.476 ( -0.375 -3.222 0.283) 3.256 1.516 ( 0.477 -3.346 -0.392) 3.402 2.345 ( -0.028 4.154 0.143) 4.156 3.195 ( 0.944 3.069 1.248) 3.444 3.296 ( -2.897 2.815 -2.464) 4.732 3.346 ( 2.148 0.250 -0.817) 2.312 3.470 ( -0.270 -4.206 1.904) 4.625 3.685 ( 0.123 -1.165 0.074) 1.174 4.041 ( -0.042 3.444 -0.036) 3.445 4.295 ( -0.016 1.770 0.120) 1.774 4.708 ( -0.020 -2.707 -0.205) 2.714 4.831 ( 0.128 -1.124 0.123) 1.138 4.953 ( -0.034 -1.454 -0.249) 1.475 4.997 ( -0.052 -0.772 0.235) 0.809 5.289 ( 0.002 2.538 -0.018) 2.538 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -2.527 -1.912 -0.000) 3.169 0.981 ( 2.025 3.964 0.000) 4.451 1.011 ( -0.812 -1.600 -0.000) 1.795 1.125 ( 3.085 3.081 0.000) 4.361 1.320 ( -3.811 1.087 0.000) 3.964 1.416 ( -9.981 -0.259 0.000) 9.984 1.530 ( -4.468 1.938 0.000) 4.870 1.664 ( -0.875 -0.966 -0.000) 1.304 2.100 ( 6.484 -0.400 -0.000) 6.496 3.060 ( 2.416 5.557 0.000) 6.060 3.171 ( 0.556 -4.923 -0.000) 4.955 3.437 ( -2.427 -0.391 0.000) 2.458 3.620 ( 0.208 -4.620 -0.000) 4.625 3.739 ( -0.920 1.801 0.000) 2.023 3.813 ( 4.596 1.149 -0.000) 4.737 4.211 ( 1.433 1.637 0.000) 2.176 4.831 ( -2.807 1.117 0.000) 3.021 4.889 ( -1.000 -3.202 -0.000) 3.355 5.015 ( -1.567 1.528 0.000) 2.189 5.049 ( 0.487 1.267 0.000) 1.357 5.159 ( 1.809 0.089 -0.000) 1.811 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -2.267 3.480 0.000) 4.153 0.892 ( -6.184 -1.354 0.000) 6.330 1.057 ( -1.126 0.978 0.000) 1.491 1.155 ( -5.031 -0.448 0.000) 5.051 1.258 ( -1.528 -1.465 -0.000) 2.117 1.277 ( -3.257 5.177 0.000) 6.116 1.438 ( -1.941 -1.072 -0.000) 2.217 1.655 ( 0.478 0.249 0.000) 0.539 2.203 ( 5.230 -2.660 -0.000) 5.868 3.148 ( 4.167 -2.611 -0.000) 4.917 3.217 ( 2.918 4.088 0.000) 5.023 3.366 ( -3.321 -0.994 0.000) 3.467 3.530 ( -0.290 -3.814 -0.000) 3.825 3.752 ( -2.384 2.737 0.000) 3.629 3.918 ( 3.790 -0.353 -0.000) 3.806 4.268 ( 0.925 0.786 0.000) 1.214 4.752 ( -2.521 -1.059 0.000) 2.735 4.850 ( -0.057 0.112 0.000) 0.125 5.015 ( -2.224 2.235 0.000) 3.153 5.051 ( -1.796 0.630 0.000) 1.903 5.213 ( 3.160 -0.851 -0.000) 3.272 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -2.767 2.198 0.000) 3.534 0.908 ( 1.733 7.178 0.000) 7.384 1.050 ( -2.619 2.939 0.000) 3.937 1.072 ( -2.253 0.251 0.000) 2.267 1.197 ( -0.437 -1.044 -0.000) 1.132 1.356 ( -2.131 6.789 0.000) 7.115 1.467 ( 2.602 2.090 0.000) 3.338 1.689 ( 0.618 1.971 0.000) 2.066 2.171 ( 1.715 -7.461 -0.000) 7.656 3.174 ( 0.701 -3.006 -0.000) 3.087 3.256 ( -0.626 -0.524 -0.000) 0.816 3.362 ( 4.225 -0.850 -0.000) 4.310 3.486 ( -0.477 1.847 0.000) 1.907 3.751 ( -2.788 2.331 0.000) 3.634 3.914 ( 0.372 -4.073 -0.000) 4.090 4.259 ( -1.123 -1.304 -0.000) 1.721 4.754 ( 1.586 1.913 0.000) 2.485 4.869 ( -0.377 1.687 0.000) 1.729 5.015 ( -1.406 1.113 0.000) 1.793 5.037 ( -1.433 2.044 0.000) 2.496 5.215 ( 0.882 -3.035 -0.000) 3.161 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.336 2.183 6.822) 7.171 0.943 ( -5.526 -4.235 4.099) 8.080 1.040 ( 0.308 -0.413 0.195) 0.551 1.165 ( -0.720 -1.815 -1.069) 2.226 1.225 ( 1.702 -2.426 0.804) 3.070 1.414 ( -3.037 -1.536 0.974) 3.539 1.501 ( -1.371 -0.609 -3.574) 3.876 1.689 ( 1.816 0.131 -1.732) 2.512 1.985 ( 5.682 -4.483 -1.149) 7.328 2.984 ( 2.501 -2.461 1.641) 3.874 3.289 ( 0.114 3.902 -1.523) 4.190 3.441 ( -4.138 -0.261 0.199) 4.151 3.479 ( 0.621 -1.315 -1.523) 2.106 3.808 ( 1.736 -0.078 1.959) 2.618 3.893 ( -0.542 3.356 -1.236) 3.617 4.291 ( -0.551 2.889 0.981) 3.100 4.749 ( -1.304 -2.498 -0.021) 2.818 4.833 ( 1.492 -1.420 -0.591) 2.142 5.046 ( 0.728 0.199 1.154) 1.378 5.086 ( -1.105 -1.472 0.759) 1.991 5.201 ( -0.756 3.920 0.093) 3.993 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 2.526 1.422 0.000) 2.899 0.949 ( -5.808 -0.242 0.000) 5.813 1.012 ( 1.619 1.226 0.000) 2.031 1.089 ( -3.381 -2.023 -0.000) 3.940 1.266 ( 2.585 6.035 0.000) 6.566 1.469 ( -2.980 7.426 0.000) 8.002 1.559 ( 0.738 2.298 0.000) 2.414 1.739 ( -2.447 2.799 0.000) 3.718 2.026 ( 2.178 -7.431 -0.000) 7.744 3.051 ( -5.705 -1.885 0.000) 6.009 3.260 ( 4.770 -3.799 -0.000) 6.097 3.426 ( 2.363 1.477 0.000) 2.787 3.576 ( 2.279 3.181 0.000) 3.913 3.737 ( -1.739 0.899 0.000) 1.958 3.810 ( -0.710 -4.679 -0.000) 4.733 4.201 ( -1.434 -1.122 -0.000) 1.821 4.837 ( 1.233 1.848 0.000) 2.221 4.884 ( -1.483 1.743 0.000) 2.288 5.011 ( -0.460 0.607 0.000) 0.761 5.065 ( 0.322 0.829 0.000) 0.890 5.153 ( -0.642 -2.257 -0.000) 2.346 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -2.583 -0.350 7.482) 7.923 0.934 ( 3.903 5.300 4.875) 8.191 1.060 ( 1.201 0.472 0.088) 1.293 1.133 ( 1.103 0.020 -1.387) 1.773 1.231 ( 1.373 -1.584 -3.801) 4.341 1.381 ( 1.483 1.482 3.193) 3.819 1.544 ( 1.248 3.394 -3.074) 4.746 1.728 ( 2.577 -1.081 0.779) 2.902 1.946 ( 2.346 -6.794 -2.825) 7.723 2.997 ( 3.461 -2.678 1.842) 4.748 3.316 ( -4.322 -0.910 0.170) 4.420 3.372 ( 0.080 2.921 -2.287) 3.710 3.520 ( 1.549 1.759 -0.667) 2.437 3.806 ( 0.276 -2.176 1.785) 2.828 3.888 ( -3.811 0.752 -1.219) 4.072 4.286 ( -3.179 0.572 0.934) 3.363 4.739 ( 2.052 0.844 -0.008) 2.219 4.861 ( 2.911 -1.026 -0.717) 3.169 5.035 ( -0.787 -0.697 1.114) 1.532 5.080 ( 0.910 1.043 1.041) 1.732 5.205 ( -3.561 0.770 0.021) 3.643 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.208 -0.107 -0.000) 1.212 0.950 ( -4.969 0.662 0.000) 5.013 1.016 ( 0.108 -0.189 -0.000) 0.218 1.083 ( -1.731 1.146 0.000) 2.076 1.348 ( 0.593 1.417 0.000) 1.536 1.561 ( 0.677 -2.103 -0.000) 2.209 1.570 ( -5.212 0.942 0.000) 5.296 1.717 ( -0.331 -4.973 -0.000) 4.984 1.981 ( 3.394 3.983 0.000) 5.234 3.033 ( -6.011 0.197 0.000) 6.014 3.192 ( 5.528 -2.493 -0.000) 6.064 3.456 ( 1.779 0.777 0.000) 1.941 3.619 ( 3.036 0.562 -0.000) 3.088 3.747 ( -2.068 0.305 0.000) 2.090 3.754 ( -1.094 0.004 0.000) 1.094 4.193 ( -1.616 0.312 0.000) 1.646 4.856 ( 0.392 0.126 -0.000) 0.412 4.907 ( 0.572 -0.111 -0.000) 0.583 5.026 ( -0.615 1.109 0.000) 1.268 5.046 ( -1.126 -1.645 -0.000) 1.993 5.143 ( -0.133 0.347 0.000) 0.372 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.000 11.730) 11.730 0.631 ( 0.000 0.000 11.730) 11.730 0.932 ( 0.000 0.000 17.124) 17.124 1.105 ( -0.000 -0.000 -1.261) 1.261 1.105 ( -0.000 -0.000 -1.261) 1.261 1.246 ( -0.000 -0.000 -1.603) 1.603 1.587 ( -0.000 -0.000 -3.094) 3.094 1.587 ( -0.000 -0.000 -3.094) 3.094 2.027 ( -0.000 -0.000 -6.917) 6.917 2.934 ( 0.000 0.000 1.460) 1.460 3.432 ( -0.000 -0.000 -0.340) 0.340 3.432 ( -0.000 -0.000 -0.340) 0.340 3.521 ( -0.000 -0.000 -6.536) 6.536 3.713 ( 0.000 0.000 3.494) 3.494 4.062 ( -0.000 -0.000 -0.212) 0.212 4.458 ( 0.000 0.000 0.046) 0.046 4.701 ( 0.000 0.000 0.015) 0.015 4.701 ( 0.000 0.000 0.015) 0.015 4.986 ( 0.000 0.000 2.484) 2.484 4.986 ( 0.000 0.000 2.484) 2.484 5.373 ( -0.000 -0.000 -0.579) 0.579 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -1.379 0.170 8.269) 8.385 0.989 ( 3.688 0.354 1.108) 3.867 1.063 ( 1.344 -1.026 -1.096) 2.015 1.158 ( 3.188 1.381 -1.603) 3.826 1.202 ( 2.612 -0.072 -0.349) 2.636 1.423 ( 2.623 1.969 2.880) 4.365 1.582 ( 3.377 -3.334 -0.694) 4.796 1.653 ( 2.532 -1.081 1.750) 3.263 1.901 ( 0.966 1.952 -4.850) 5.317 2.964 ( 2.296 -0.435 1.197) 2.625 3.297 ( -4.354 -0.819 -0.557) 4.465 3.428 ( 0.329 2.509 -2.012) 3.233 3.527 ( 2.337 -1.829 -0.870) 3.092 3.777 ( -0.661 0.306 2.497) 2.601 3.900 ( -4.548 0.118 -1.207) 4.707 4.295 ( -4.165 0.169 1.144) 4.322 4.760 ( 2.782 0.733 -0.231) 2.886 4.829 ( 3.233 -1.431 -0.548) 3.578 5.031 ( -0.125 0.444 1.170) 1.258 5.094 ( 1.893 0.233 1.103) 2.203 5.213 ( -5.362 -0.164 -0.012) 5.364 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 0.000 -0.000) 0.000 0.877 ( -0.000 -0.000 0.000) 0.000 0.896 ( 0.000 0.000 -0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 1.143 ( -0.000 0.000 0.000) 0.000 1.279 ( -0.000 0.000 0.000) 0.000 1.436 ( -0.000 -0.000 0.000) 0.000 1.481 ( -0.000 0.000 -0.000) 0.000 2.387 ( -0.000 0.000 0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.355 ( 0.000 -0.000 -0.000) 0.000 3.371 ( 0.000 -0.000 0.000) 0.000 3.381 ( -0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 4.077 ( -0.000 0.000 0.000) 0.000 4.314 ( -0.000 0.000 0.000) 0.000 4.679 ( -0.000 0.000 0.000) 0.000 4.818 ( -0.000 0.000 0.000) 0.000 4.938 ( -0.000 -0.000 0.000) 0.000 4.989 ( -0.000 0.000 0.000) 0.000 5.315 ( -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: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -2.737 2.613 0.000) 3.784 0.967 ( -1.348 -1.130 -0.000) 1.759 1.048 ( 1.281 1.225 0.000) 1.773 1.168 ( 2.384 0.610 -0.000) 2.461 1.308 ( -2.227 -2.315 -0.000) 3.212 1.411 ( -9.446 0.489 0.000) 9.458 1.523 ( -5.717 -2.907 -0.000) 6.414 1.646 ( 0.726 -0.274 -0.000) 0.776 2.071 ( 7.784 -2.862 -0.000) 8.294 3.076 ( 2.563 -4.108 -0.000) 4.842 3.180 ( 0.599 5.560 0.000) 5.592 3.432 ( -1.989 -0.022 0.000) 1.989 3.530 ( -0.653 -4.058 -0.000) 4.110 3.791 ( -1.380 3.235 0.000) 3.518 3.835 ( 4.110 0.942 -0.000) 4.216 4.249 ( 0.869 2.161 0.000) 2.329 4.809 ( -2.674 -3.344 -0.000) 4.281 4.847 ( 0.075 -0.493 -0.000) 0.499 5.045 ( -0.413 0.954 0.000) 1.039 5.087 ( -1.727 2.267 0.000) 2.850 5.156 ( 2.142 0.150 -0.000) 2.147 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -1.386 1.454 0.000) 2.009 0.920 ( -3.556 5.078 0.000) 6.199 1.076 ( 0.308 1.110 0.000) 1.152 1.134 ( -3.206 -2.094 -0.000) 3.829 1.206 ( -0.902 -3.149 -0.000) 3.276 1.388 ( -0.131 5.159 0.000) 5.161 1.420 ( 0.087 0.172 0.000) 0.192 1.672 ( 0.947 1.540 0.000) 1.808 2.105 ( 4.909 -7.147 -0.000) 8.670 3.088 ( 5.208 -3.457 -0.000) 6.251 3.289 ( 1.493 2.904 0.000) 3.265 3.346 ( -4.703 -0.894 0.000) 4.787 3.487 ( 0.565 -0.102 -0.000) 0.574 3.811 ( -2.893 2.847 0.000) 4.060 3.893 ( 1.713 -2.152 -0.000) 2.750 4.281 ( -1.086 0.612 0.000) 1.247 4.735 ( 0.127 -0.385 -0.000) 0.406 4.858 ( 1.299 0.358 -0.000) 1.347 5.056 ( -2.270 0.070 0.000) 2.271 5.061 ( -0.748 1.814 0.000) 1.962 5.197 ( 0.561 -0.334 -0.000) 0.653 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -2.085 2.206 0.000) 3.036 0.985 ( -0.127 0.666 0.000) 0.678 1.045 ( -2.666 -1.032 0.000) 2.858 1.135 ( -0.843 -0.002 0.000) 0.843 1.199 ( 3.647 5.343 0.000) 6.469 1.497 ( 0.350 5.721 0.000) 5.731 1.519 ( 2.770 3.167 0.000) 4.207 1.754 ( 0.807 4.342 0.000) 4.416 1.984 ( 2.272 -10.648 -0.000) 10.888 3.107 ( 3.074 -3.350 -0.000) 4.547 3.224 ( -3.962 -2.103 -0.000) 4.485 3.372 ( 2.478 1.889 0.000) 3.115 3.542 ( 1.338 2.881 0.000) 3.176 3.790 ( -3.299 1.408 0.000) 3.587 3.825 ( -0.716 -4.280 -0.000) 4.340 4.239 ( -2.329 -0.587 0.000) 2.402 4.790 ( 2.786 1.627 0.000) 3.227 4.895 ( 0.867 0.496 0.000) 0.998 5.025 ( -0.911 0.250 0.000) 0.945 5.084 ( -1.621 2.094 0.000) 2.648 5.160 ( -0.627 -2.158 -0.000) 2.248 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.356 -0.682 4.661) 4.724 0.884 ( 0.426 -0.309 8.892) 8.908 1.030 ( 0.781 -0.123 0.002) 0.791 1.122 ( 0.386 -1.920 -1.664) 2.570 1.174 ( 3.323 -2.735 -1.352) 4.511 1.382 ( -1.167 -0.528 3.909) 4.113 1.516 ( 1.083 1.505 -3.132) 3.640 1.653 ( 4.424 -4.023 1.536) 6.174 1.907 ( 1.575 -2.583 -5.546) 6.318 2.948 ( 1.396 -1.146 0.169) 1.814 3.352 ( -0.649 2.428 -1.923) 3.164 3.417 ( -2.899 -1.219 0.004) 3.145 3.483 ( 1.912 0.514 -1.357) 2.400 3.799 ( 0.324 -0.515 3.564) 3.615 3.957 ( -2.686 2.601 -2.079) 4.278 4.353 ( -3.156 3.040 1.009) 4.497 4.714 ( 0.377 -0.863 -0.049) 0.943 4.794 ( 3.390 -2.418 -0.880) 4.255 5.046 ( 0.065 -0.691 1.867) 1.992 5.057 ( 0.785 -0.572 1.165) 1.517 5.278 ( -3.144 3.218 -0.140) 4.501 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -2.677 0.083 0.000) 2.678 0.981 ( 0.620 -0.495 -0.000) 0.793 1.032 ( -1.427 -0.015 0.000) 1.427 1.130 ( -1.297 0.828 0.000) 1.539 1.303 ( 3.667 3.036 0.000) 4.761 1.523 ( 3.073 -1.349 -0.000) 3.356 1.610 ( 0.890 3.266 0.000) 3.385 1.710 ( 0.851 -11.435 -0.000) 11.466 1.913 ( 3.435 6.732 0.000) 7.558 3.059 ( 4.403 -0.979 -0.000) 4.510 3.188 ( -5.813 -1.275 0.000) 5.951 3.419 ( 1.493 2.306 0.000) 2.747 3.566 ( 2.335 -1.213 -0.000) 2.631 3.778 ( -1.403 0.565 0.000) 1.512 3.805 ( -3.428 0.061 0.000) 3.428 4.237 ( -2.760 0.337 0.000) 2.780 4.818 ( 2.976 1.078 -0.000) 3.166 4.878 ( 1.981 -2.106 -0.000) 2.891 5.036 ( -0.354 0.880 0.000) 0.948 5.109 ( -4.509 0.049 0.000) 4.510 5.135 ( 0.871 -0.173 -0.000) 0.888 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.144 0.247 7.465) 7.470 0.883 ( 6.046 -0.282 3.919) 7.210 1.036 ( 0.757 -0.212 -0.865) 1.169 1.103 ( 1.584 0.596 -1.089) 2.012 1.139 ( 3.660 -0.155 -0.903) 3.773 1.393 ( -0.162 0.716 7.048) 7.086 1.534 ( 1.352 -2.125 -2.019) 3.228 1.581 ( 4.199 1.009 1.113) 4.459 1.886 ( 0.546 0.267 -6.965) 6.992 2.936 ( 0.596 -0.065 -0.624) 0.865 3.368 ( -2.872 -0.703 -1.365) 3.257 3.426 ( 0.028 1.794 -0.980) 2.044 3.476 ( 2.674 -1.129 -1.258) 3.163 3.794 ( -0.904 0.068 4.413) 4.505 3.985 ( -3.502 0.023 -2.580) 4.349 4.390 ( -5.018 0.035 0.848) 5.089 4.715 ( 1.617 0.409 -0.222) 1.682 4.753 ( 4.081 -0.555 -0.735) 4.183 5.035 ( -0.166 0.137 1.840) 1.853 5.056 ( 1.690 -0.019 1.704) 2.400 5.313 ( -4.112 -0.019 -0.367) 4.128 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -3.079 0.594 0.000) 3.136 0.963 ( 0.257 1.088 0.000) 1.118 1.054 ( 1.242 0.241 -0.000) 1.265 1.143 ( 1.664 -3.013 -0.000) 3.442 1.244 ( -1.136 -3.749 -0.000) 3.918 1.433 ( -5.155 1.361 0.000) 5.332 1.449 ( -2.805 -2.952 -0.000) 4.072 1.652 ( 0.881 0.843 0.000) 1.219 1.980 ( 7.231 -6.112 -0.000) 9.468 3.001 ( 3.044 -3.301 -0.000) 4.490 3.276 ( -0.307 3.760 0.000) 3.772 3.441 ( -2.860 0.628 0.000) 2.928 3.465 ( 0.266 -2.124 -0.000) 2.141 3.849 ( 2.265 0.472 -0.000) 2.314 3.859 ( -1.564 3.237 0.000) 3.595 4.300 ( -0.723 2.942 0.000) 3.030 4.748 ( -1.164 -2.501 -0.000) 2.759 4.827 ( 1.447 -1.587 -0.000) 2.148 5.059 ( 0.701 0.548 0.000) 0.890 5.095 ( -1.309 -1.236 -0.000) 1.800 5.201 ( -0.707 3.838 0.000) 3.903 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.439 2.064 0.000) 2.110 0.999 ( -0.480 0.918 0.000) 1.036 1.073 ( -0.738 -2.681 -0.000) 2.781 1.129 ( 1.182 3.671 0.000) 3.856 1.144 ( 1.340 -2.146 -0.000) 2.530 1.434 ( 3.336 1.307 -0.000) 3.583 1.496 ( 1.001 4.808 0.000) 4.911 1.722 ( 2.069 3.455 0.000) 4.027 1.924 ( 3.828 -10.464 -0.000) 11.142 3.017 ( 4.475 -3.235 -0.000) 5.522 3.317 ( -2.436 -0.731 0.000) 2.544 3.351 ( -1.915 2.247 0.000) 2.952 3.512 ( 1.789 1.723 0.000) 2.483 3.839 ( -0.903 -2.358 -0.000) 2.525 3.859 ( -3.218 1.471 0.000) 3.538 4.295 ( -3.280 0.754 0.000) 3.366 4.739 ( 2.059 0.712 -0.000) 2.179 4.853 ( 3.069 -1.017 -0.000) 3.233 5.047 ( -1.164 -0.586 -0.000) 1.303 5.092 ( 0.807 1.190 0.000) 1.438 5.204 ( -3.530 0.712 0.000) 3.602 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -1.079 1.771 0.000) 2.074 0.970 ( 0.842 -2.926 -0.000) 3.045 1.040 ( -0.042 -0.263 -0.000) 0.266 1.115 ( 2.700 0.438 -0.000) 2.735 1.221 ( 3.908 3.353 0.000) 5.149 1.452 ( 3.079 0.355 -0.000) 3.099 1.560 ( 3.207 -0.183 -0.000) 3.213 1.693 ( 0.927 -7.995 -0.000) 8.048 1.839 ( 3.806 5.787 0.000) 6.927 2.975 ( 3.482 -0.540 -0.000) 3.524 3.294 ( -4.059 -1.249 0.000) 4.247 3.406 ( -0.163 2.824 0.000) 2.829 3.519 ( 2.479 -1.691 -0.000) 3.001 3.814 ( -2.290 0.448 0.000) 2.334 3.876 ( -3.398 0.015 0.000) 3.398 4.306 ( -4.178 0.183 0.000) 4.182 4.757 ( 2.798 0.693 -0.000) 2.883 4.823 ( 3.451 -1.342 -0.000) 3.703 5.045 ( -0.525 0.437 0.000) 0.683 5.107 ( 1.642 0.144 -0.000) 1.648 5.212 ( -5.284 -0.137 0.000) 5.286 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 0.000 5.462) 5.462 0.807 ( 0.000 0.000 5.462) 5.462 1.035 ( -0.000 -0.000 -2.886) 2.886 1.090 ( -0.000 -0.000 -0.098) 0.098 1.090 ( -0.000 -0.000 -0.098) 0.098 1.411 ( 0.000 0.000 14.108) 14.108 1.522 ( -0.000 -0.000 -2.925) 2.925 1.522 ( -0.000 -0.000 -2.925) 2.925 1.880 ( -0.000 -0.000 -7.417) 7.417 2.932 ( -0.000 -0.000 -1.479) 1.479 3.419 ( -0.000 -0.000 -3.046) 3.046 3.425 ( -0.000 -0.000 -0.288) 0.288 3.425 ( -0.000 -0.000 -0.288) 0.288 3.805 ( 0.000 0.000 5.199) 5.199 4.023 ( -0.000 -0.000 -3.391) 3.391 4.457 ( -0.000 -0.000 -0.116) 0.116 4.698 ( -0.000 -0.000 -0.214) 0.214 4.698 ( -0.000 -0.000 -0.214) 0.214 5.037 ( 0.000 0.000 2.122) 2.122 5.037 ( 0.000 0.000 2.122) 2.122 5.358 ( -0.000 -0.000 -0.796) 0.796 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.168 -0.633 -0.000) 0.655 0.968 ( 3.229 -1.405 -0.000) 3.521 1.051 ( 2.593 -2.800 -0.000) 3.817 1.100 ( 1.496 1.543 0.000) 2.149 1.153 ( -0.753 -4.864 -0.000) 4.922 1.427 ( -2.911 0.551 0.000) 2.963 1.473 ( 0.869 2.433 0.000) 2.583 1.676 ( 2.324 1.163 0.000) 2.599 1.840 ( 4.138 -7.022 -0.000) 8.150 2.946 ( 2.365 -2.046 -0.000) 3.127 3.334 ( -0.901 2.268 0.000) 2.440 3.418 ( -2.776 -1.472 -0.000) 3.142 3.470 ( 2.286 0.662 -0.000) 2.380 3.857 ( -0.763 0.453 0.000) 0.887 3.913 ( -1.969 1.975 0.000) 2.789 4.363 ( -3.077 2.958 0.000) 4.268 4.713 ( 0.462 -0.922 -0.000) 1.031 4.785 ( 3.349 -2.456 -0.000) 4.153 5.067 ( -0.738 -1.216 -0.000) 1.422 5.069 ( 1.143 0.475 -0.000) 1.238 5.275 ( -2.976 3.038 0.000) 4.252 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 2.783 2.869 0.000) 3.997 0.912 ( 4.162 -3.244 -0.000) 5.277 1.019 ( 2.369 0.159 -0.000) 2.374 1.086 ( -0.517 -0.953 -0.000) 1.084 1.142 ( 4.032 1.631 -0.000) 4.350 1.443 ( -2.281 0.848 0.000) 2.433 1.506 ( 1.835 -0.870 -0.000) 2.031 1.659 ( 2.648 -1.912 -0.000) 3.267 1.775 ( 2.099 1.537 0.000) 2.601 2.924 ( 1.653 -0.084 -0.000) 1.655 3.354 ( -2.391 -0.624 0.000) 2.471 3.416 ( -0.543 1.671 0.000) 1.757 3.465 ( 2.769 -1.076 -0.000) 2.970 3.864 ( -2.321 0.098 0.000) 2.323 3.933 ( -2.163 -0.002 0.000) 2.163 4.398 ( -4.575 0.034 0.000) 4.575 4.712 ( 1.620 0.381 -0.000) 1.664 4.746 ( 3.939 -0.507 -0.000) 3.972 5.055 ( -0.448 0.117 0.000) 0.463 5.075 ( 1.348 -0.024 -0.000) 1.348 5.307 ( -3.807 -0.016 0.000) 3.808 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.757 ( -0.000 -0.000 -0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.956 ( -0.000 -0.000 -0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.348 ( 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 60.984 60.984 57.080 0.000 0.000 0.000 3/10752 20.0 23.927 23.927 21.242 0.000 0.000 0.000 3/10752 30.0 15.338 15.338 13.152 0.000 0.000 0.000 3/10752 40.0 11.095 11.095 9.349 0.000 0.000 0.000 3/10752 50.0 8.615 8.615 7.174 0.000 0.000 0.000 3/10752 60.0 7.025 7.025 5.798 0.000 0.000 0.000 3/10752 70.0 5.932 5.932 4.861 0.000 0.000 0.000 3/10752 80.0 5.137 5.137 4.186 0.000 0.000 0.000 3/10752 90.0 4.535 4.535 3.678 0.000 0.000 0.000 3/10752 100.0 4.062 4.062 3.282 0.000 0.000 0.000 3/10752 110.0 3.681 3.681 2.964 0.000 0.000 0.000 3/10752 120.0 3.367 3.367 2.704 0.000 0.000 0.000 3/10752 130.0 3.103 3.103 2.487 0.000 0.000 0.000 3/10752 140.0 2.878 2.878 2.302 0.000 0.000 0.000 3/10752 150.0 2.685 2.685 2.144 0.000 0.000 0.000 3/10752 160.0 2.516 2.516 2.007 0.000 0.000 0.000 3/10752 170.0 2.367 2.367 1.886 0.000 0.000 0.000 3/10752 180.0 2.236 2.236 1.779 0.000 0.000 0.000 3/10752 190.0 2.118 2.118 1.684 0.000 0.000 0.000 3/10752 200.0 2.012 2.012 1.598 0.000 0.000 0.000 3/10752 210.0 1.917 1.917 1.521 0.000 0.000 0.000 3/10752 220.0 1.830 1.830 1.452 0.000 0.000 0.000 3/10752 230.0 1.751 1.751 1.388 0.000 0.000 0.000 3/10752 240.0 1.678 1.678 1.330 0.000 0.000 0.000 3/10752 250.0 1.611 1.611 1.276 0.000 0.000 0.000 3/10752 260.0 1.550 1.550 1.227 0.000 0.000 0.000 3/10752 270.0 1.493 1.493 1.181 0.000 0.000 0.000 3/10752 280.0 1.440 1.440 1.139 0.000 0.000 0.000 3/10752 290.0 1.391 1.391 1.099 0.000 0.000 0.000 3/10752 300.0 1.344 1.344 1.063 0.000 0.000 0.000 3/10752 310.0 1.301 1.301 1.028 0.000 0.000 0.000 3/10752 320.0 1.261 1.261 0.996 0.000 0.000 0.000 3/10752 330.0 1.223 1.223 0.966 0.000 0.000 0.000 3/10752 340.0 1.187 1.187 0.938 0.000 0.000 0.000 3/10752 350.0 1.154 1.154 0.911 0.000 0.000 0.000 3/10752 360.0 1.122 1.122 0.886 0.000 0.000 0.000 3/10752 370.0 1.092 1.092 0.862 0.000 0.000 0.000 3/10752 380.0 1.063 1.063 0.839 0.000 0.000 0.000 3/10752 390.0 1.036 1.036 0.817 0.000 0.000 0.000 3/10752 400.0 1.011 1.011 0.797 0.000 0.000 0.000 3/10752 410.0 0.986 0.986 0.778 0.000 0.000 0.000 3/10752 420.0 0.963 0.963 0.759 0.000 0.000 0.000 3/10752 430.0 0.941 0.941 0.742 0.000 0.000 0.000 3/10752 440.0 0.919 0.919 0.725 0.000 0.000 0.000 3/10752 450.0 0.899 0.899 0.709 0.000 0.000 0.000 3/10752 460.0 0.880 0.880 0.693 0.000 0.000 0.000 3/10752 470.0 0.861 0.861 0.679 0.000 0.000 0.000 3/10752 480.0 0.843 0.843 0.664 0.000 0.000 0.000 3/10752 490.0 0.826 0.826 0.651 0.000 0.000 0.000 3/10752 500.0 0.810 0.810 0.638 0.000 0.000 0.000 3/10752 510.0 0.794 0.794 0.625 0.000 0.000 0.000 3/10752 520.0 0.779 0.779 0.613 0.000 0.000 0.000 3/10752 530.0 0.764 0.764 0.602 0.000 0.000 0.000 3/10752 540.0 0.750 0.750 0.591 0.000 0.000 0.000 3/10752 550.0 0.737 0.737 0.580 0.000 0.000 0.000 3/10752 560.0 0.724 0.724 0.570 0.000 0.000 0.000 3/10752 570.0 0.711 0.711 0.560 0.000 0.000 0.000 3/10752 580.0 0.699 0.699 0.550 0.000 0.000 0.000 3/10752 590.0 0.687 0.687 0.541 0.000 0.000 0.000 3/10752 600.0 0.676 0.676 0.532 0.000 0.000 0.000 3/10752 610.0 0.665 0.665 0.523 0.000 0.000 0.000 3/10752 620.0 0.654 0.654 0.515 0.000 0.000 0.000 3/10752 630.0 0.644 0.644 0.507 0.000 0.000 0.000 3/10752 640.0 0.634 0.634 0.499 0.000 0.000 0.000 3/10752 650.0 0.624 0.624 0.491 0.000 0.000 0.000 3/10752 660.0 0.615 0.615 0.484 0.000 0.000 0.000 3/10752 670.0 0.606 0.606 0.476 0.000 0.000 0.000 3/10752 680.0 0.597 0.597 0.470 0.000 0.000 0.000 3/10752 690.0 0.588 0.588 0.463 0.000 0.000 0.000 3/10752 700.0 0.580 0.580 0.456 0.000 0.000 0.000 3/10752 710.0 0.572 0.572 0.450 0.000 0.000 0.000 3/10752 720.0 0.564 0.564 0.443 0.000 0.000 0.000 3/10752 730.0 0.556 0.556 0.437 0.000 0.000 0.000 3/10752 740.0 0.549 0.549 0.432 0.000 0.000 0.000 3/10752 750.0 0.541 0.541 0.426 0.000 0.000 0.000 3/10752 760.0 0.534 0.534 0.420 0.000 0.000 0.000 3/10752 770.0 0.527 0.527 0.415 0.000 0.000 0.000 3/10752 780.0 0.521 0.521 0.409 0.000 0.000 0.000 3/10752 790.0 0.514 0.514 0.404 0.000 0.000 0.000 3/10752 800.0 0.508 0.508 0.399 0.000 0.000 0.000 3/10752 810.0 0.501 0.501 0.394 0.000 0.000 0.000 3/10752 820.0 0.495 0.495 0.390 0.000 0.000 0.000 3/10752 830.0 0.489 0.489 0.385 0.000 0.000 0.000 3/10752 840.0 0.484 0.484 0.380 0.000 0.000 0.000 3/10752 850.0 0.478 0.478 0.376 0.000 0.000 0.000 3/10752 860.0 0.472 0.472 0.371 0.000 0.000 0.000 3/10752 870.0 0.467 0.467 0.367 0.000 0.000 0.000 3/10752 880.0 0.462 0.462 0.363 0.000 0.000 0.000 3/10752 890.0 0.457 0.457 0.359 0.000 0.000 0.000 3/10752 900.0 0.452 0.452 0.355 0.000 0.000 0.000 3/10752 910.0 0.447 0.447 0.351 0.000 0.000 0.000 3/10752 920.0 0.442 0.442 0.347 0.000 0.000 0.000 3/10752 930.0 0.437 0.437 0.344 0.000 0.000 0.000 3/10752 940.0 0.432 0.432 0.340 0.000 0.000 0.000 3/10752 950.0 0.428 0.428 0.336 0.000 0.000 0.000 3/10752 960.0 0.423 0.423 0.333 0.000 0.000 0.000 3/10752 970.0 0.419 0.419 0.329 0.000 0.000 0.000 3/10752 980.0 0.415 0.415 0.326 0.000 0.000 0.000 3/10752 990.0 0.411 0.411 0.323 0.000 0.000 0.000 3/10752 1000.0 0.407 0.407 0.320 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 04:47:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|