----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:03:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.823270462055973 0.000000000000000 0.000000000000000 b -3.411635231027986 5.909125557032457 0.000000000000000 c 0.000000000000000 0.000000000000000 7.122245750000000 Atomic positions (fractional): *1 Al 0.33333333333333 0.66666666666667 0.50000000000000 26.982 2 Al 0.66666666666667 0.33333333333333 0.50000000000000 26.982 *3 Si 0.00000000000000 0.00000000000000 0.66029963722592 28.085 4 Si 0.00000000000000 0.00000000000000 0.33970036277408 28.085 *5 Te 0.35684429106057 0.35684429106057 0.25049337957454 127.600 6 Te 0.00000000000000 0.64315570893943 0.25049337957454 127.600 7 Te 0.64315570893943 0.00000000000000 0.25049337957454 127.600 8 Te 0.00000000000000 0.35684429106057 0.74950662042545 127.600 9 Te 0.64315570893943 0.64315570893943 0.74950662042545 127.600 10 Te 0.35684429106057 0.00000000000000 0.74950662042545 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.823270462055973 0.000000000000000 0.000000000000000 b -3.411635231027986 5.909125557032457 0.000000000000000 c 0.000000000000000 0.000000000000000 7.122245750000000 Atomic positions (fractional): *1 Al 0.33333333333333 0.66666666666667 0.50000000000000 26.982 > 1 2 Al 0.66666666666667 0.33333333333333 0.50000000000000 26.982 > 2 *3 Si 0.00000000000000 0.00000000000000 0.66029963722592 28.085 > 3 4 Si 0.00000000000000 0.00000000000000 0.33970036277408 28.085 > 4 *5 Te 0.35684429106057 0.35684429106057 0.25049337957454 127.600 > 5 6 Te 0.00000000000000 0.64315570893943 0.25049337957454 127.600 > 6 7 Te 0.64315570893943 0.00000000000000 0.25049337957454 127.600 > 7 8 Te 0.00000000000000 0.35684429106057 0.74950662042545 127.600 > 8 9 Te 0.64315570893943 0.64315570893943 0.74950662042545 127.600 > 9 10 Te 0.35684429106057 0.00000000000000 0.74950662042545 127.600 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.646540924111946 0.000000000000000 0.000000000000000 b -6.823270462055972 11.818251114064914 0.000000000000000 c 0.000000000000000 0.000000000000000 14.244491500000001 Atomic positions (fractional): *1 Al 0.16666666666667 0.33333333333333 0.25000000000000 26.982 > 1 2 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 1 3 Al 0.16666666666667 0.83333333333333 0.25000000000000 26.982 > 1 4 Al 0.66666666666667 0.83333333333333 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 1 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 1 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 1 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 1 9 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 2 10 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 2 11 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 2 12 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 2 13 Al 0.33333333333333 0.16666666666667 0.75000000000000 26.982 > 2 14 Al 0.83333333333333 0.16666666666667 0.75000000000000 26.982 > 2 15 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 2 16 Al 0.83333333333333 0.66666666666667 0.75000000000000 26.982 > 2 *17 Si 0.00000000000000 0.00000000000000 0.33014981861296 28.085 > 3 18 Si 0.50000000000000 0.00000000000000 0.33014981861296 28.085 > 3 19 Si 0.00000000000000 0.50000000000000 0.33014981861296 28.085 > 3 20 Si 0.50000000000000 0.50000000000000 0.33014981861296 28.085 > 3 21 Si 0.00000000000000 0.00000000000000 0.83014981861296 28.085 > 3 22 Si 0.50000000000000 0.00000000000000 0.83014981861296 28.085 > 3 23 Si 0.00000000000000 0.50000000000000 0.83014981861296 28.085 > 3 24 Si 0.50000000000000 0.50000000000000 0.83014981861296 28.085 > 3 25 Si 0.00000000000000 0.00000000000000 0.16985018138704 28.085 > 4 26 Si 0.50000000000000 0.00000000000000 0.16985018138704 28.085 > 4 27 Si 0.00000000000000 0.50000000000000 0.16985018138704 28.085 > 4 28 Si 0.50000000000000 0.50000000000000 0.16985018138704 28.085 > 4 29 Si 0.00000000000000 0.00000000000000 0.66985018138704 28.085 > 4 30 Si 0.50000000000000 0.00000000000000 0.66985018138704 28.085 > 4 31 Si 0.00000000000000 0.50000000000000 0.66985018138704 28.085 > 4 32 Si 0.50000000000000 0.50000000000000 0.66985018138704 28.085 > 4 *33 Te 0.17842214553029 0.17842214553029 0.12524668978727 127.600 > 5 34 Te 0.67842214553029 0.17842214553029 0.12524668978727 127.600 > 5 35 Te 0.17842214553029 0.67842214553029 0.12524668978727 127.600 > 5 36 Te 0.67842214553029 0.67842214553029 0.12524668978727 127.600 > 5 37 Te 0.17842214553029 0.17842214553029 0.62524668978727 127.600 > 5 38 Te 0.67842214553029 0.17842214553029 0.62524668978727 127.600 > 5 39 Te 0.17842214553029 0.67842214553029 0.62524668978727 127.600 > 5 40 Te 0.67842214553029 0.67842214553029 0.62524668978727 127.600 > 5 41 Te 0.00000000000000 0.32157785446971 0.12524668978727 127.600 > 6 42 Te 0.50000000000000 0.32157785446971 0.12524668978727 127.600 > 6 43 Te 0.00000000000000 0.82157785446971 0.12524668978727 127.600 > 6 44 Te 0.50000000000000 0.82157785446971 0.12524668978727 127.600 > 6 45 Te 0.00000000000000 0.32157785446971 0.62524668978727 127.600 > 6 46 Te 0.50000000000000 0.32157785446971 0.62524668978727 127.600 > 6 47 Te 0.00000000000000 0.82157785446971 0.62524668978727 127.600 > 6 48 Te 0.50000000000000 0.82157785446971 0.62524668978727 127.600 > 6 49 Te 0.32157785446971 0.00000000000000 0.12524668978727 127.600 > 7 50 Te 0.82157785446971 0.00000000000000 0.12524668978727 127.600 > 7 51 Te 0.32157785446971 0.50000000000000 0.12524668978727 127.600 > 7 52 Te 0.82157785446971 0.50000000000000 0.12524668978727 127.600 > 7 53 Te 0.32157785446971 0.00000000000000 0.62524668978727 127.600 > 7 54 Te 0.82157785446971 0.00000000000000 0.62524668978727 127.600 > 7 55 Te 0.32157785446971 0.50000000000000 0.62524668978727 127.600 > 7 56 Te 0.82157785446971 0.50000000000000 0.62524668978727 127.600 > 7 57 Te 0.00000000000000 0.17842214553029 0.37475331021273 127.600 > 8 58 Te 0.50000000000000 0.17842214553029 0.37475331021273 127.600 > 8 59 Te 0.00000000000000 0.67842214553029 0.37475331021273 127.600 > 8 60 Te 0.50000000000000 0.67842214553029 0.37475331021273 127.600 > 8 61 Te 0.00000000000000 0.17842214553029 0.87475331021273 127.600 > 8 62 Te 0.50000000000000 0.17842214553029 0.87475331021273 127.600 > 8 63 Te 0.00000000000000 0.67842214553029 0.87475331021273 127.600 > 8 64 Te 0.50000000000000 0.67842214553029 0.87475331021273 127.600 > 8 65 Te 0.32157785446971 0.32157785446971 0.37475331021273 127.600 > 9 66 Te 0.82157785446971 0.32157785446971 0.37475331021273 127.600 > 9 67 Te 0.32157785446971 0.82157785446971 0.37475331021273 127.600 > 9 68 Te 0.82157785446971 0.82157785446971 0.37475331021273 127.600 > 9 69 Te 0.32157785446971 0.32157785446971 0.87475331021273 127.600 > 9 70 Te 0.82157785446971 0.32157785446971 0.87475331021273 127.600 > 9 71 Te 0.32157785446971 0.82157785446971 0.87475331021273 127.600 > 9 72 Te 0.82157785446971 0.82157785446971 0.87475331021273 127.600 > 9 73 Te 0.17842214553029 0.00000000000000 0.37475331021273 127.600 > 10 74 Te 0.67842214553029 0.00000000000000 0.37475331021273 127.600 > 10 75 Te 0.17842214553029 0.50000000000000 0.37475331021273 127.600 > 10 76 Te 0.67842214553029 0.50000000000000 0.37475331021273 127.600 > 10 77 Te 0.17842214553029 0.00000000000000 0.87475331021273 127.600 > 10 78 Te 0.67842214553029 0.00000000000000 0.87475331021273 127.600 > 10 79 Te 0.17842214553029 0.50000000000000 0.87475331021273 127.600 > 10 80 Te 0.67842214553029 0.50000000000000 0.87475331021273 127.600 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.3309836 -0.0000000 0.0000000 0.0000000 16.3309836 0.0000000 0.0000000 0.0000000 7.9527924 -------------------------- Born effective charges -------------------------- 1 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 2 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 3 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 4 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 5 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 6 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 7 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 8 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 9 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 10 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 3900/3900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (360, 351), data: False |-- (64, 61), data: True |-- (128, 126), data: True |-- (168, 164), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.217 Solver_block: 160 / 160 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.388 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 3900/3900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 360 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (360, 351), data: False |-- (64, 61), data: True |-- (128, 126), data: True |-- (168, 164), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:03:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:03:25]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.823270462055973 0.000000000000000 0.000000000000000 b -3.411635231027986 5.909125557032457 0.000000000000000 c 0.000000000000000 0.000000000000000 7.122245750000000 Atomic positions (fractional): 1 Al 0.33333333333333 0.66666666666667 0.50000000000000 26.982 2 Al 0.66666666666667 0.33333333333333 0.50000000000000 26.982 3 Si 0.00000000000000 0.00000000000000 0.66029963722592 28.085 4 Si 0.00000000000000 0.00000000000000 0.33970036277408 28.085 5 Te 0.35684429106057 0.35684429106057 0.25049337957454 127.600 6 Te 0.00000000000000 0.64315570893943 0.25049337957454 127.600 7 Te 0.64315570893943 0.00000000000000 0.25049337957454 127.600 8 Te 0.00000000000000 0.35684429106057 0.74950662042545 127.600 9 Te 0.64315570893943 0.64315570893943 0.74950662042545 127.600 10 Te 0.35684429106057 0.00000000000000 0.74950662042545 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.646540924111946 0.000000000000000 0.000000000000000 b -6.823270462055972 11.818251114064914 0.000000000000000 c 0.000000000000000 0.000000000000000 14.244491500000001 Atomic positions (fractional): 1 Al 0.16666666666667 0.33333333333333 0.25000000000000 26.982 > 1 2 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 1 3 Al 0.16666666666667 0.83333333333333 0.25000000000000 26.982 > 1 4 Al 0.66666666666667 0.83333333333333 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 1 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 1 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 1 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 1 9 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 9 10 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 9 11 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 9 12 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 9 13 Al 0.33333333333333 0.16666666666667 0.75000000000000 26.982 > 9 14 Al 0.83333333333333 0.16666666666667 0.75000000000000 26.982 > 9 15 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 9 16 Al 0.83333333333333 0.66666666666667 0.75000000000000 26.982 > 9 17 Si 0.00000000000000 0.00000000000000 0.33014981861296 28.085 > 17 18 Si 0.50000000000000 0.00000000000000 0.33014981861296 28.085 > 17 19 Si 0.00000000000000 0.50000000000000 0.33014981861296 28.085 > 17 20 Si 0.50000000000000 0.50000000000000 0.33014981861296 28.085 > 17 21 Si 0.00000000000000 0.00000000000000 0.83014981861296 28.085 > 17 22 Si 0.50000000000000 0.00000000000000 0.83014981861296 28.085 > 17 23 Si 0.00000000000000 0.50000000000000 0.83014981861296 28.085 > 17 24 Si 0.50000000000000 0.50000000000000 0.83014981861296 28.085 > 17 25 Si 0.00000000000000 0.00000000000000 0.16985018138704 28.085 > 25 26 Si 0.50000000000000 0.00000000000000 0.16985018138704 28.085 > 25 27 Si 0.00000000000000 0.50000000000000 0.16985018138704 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.16985018138704 28.085 > 25 29 Si 0.00000000000000 0.00000000000000 0.66985018138704 28.085 > 25 30 Si 0.50000000000000 0.00000000000000 0.66985018138704 28.085 > 25 31 Si 0.00000000000000 0.50000000000000 0.66985018138704 28.085 > 25 32 Si 0.50000000000000 0.50000000000000 0.66985018138704 28.085 > 25 33 Te 0.17842214553029 0.17842214553029 0.12524668978727 127.600 > 33 34 Te 0.67842214553029 0.17842214553029 0.12524668978727 127.600 > 33 35 Te 0.17842214553029 0.67842214553029 0.12524668978727 127.600 > 33 36 Te 0.67842214553029 0.67842214553029 0.12524668978727 127.600 > 33 37 Te 0.17842214553029 0.17842214553029 0.62524668978727 127.600 > 33 38 Te 0.67842214553029 0.17842214553029 0.62524668978727 127.600 > 33 39 Te 0.17842214553029 0.67842214553029 0.62524668978727 127.600 > 33 40 Te 0.67842214553029 0.67842214553029 0.62524668978727 127.600 > 33 41 Te 0.00000000000000 0.32157785446971 0.12524668978727 127.600 > 41 42 Te 0.50000000000000 0.32157785446971 0.12524668978727 127.600 > 41 43 Te 0.00000000000000 0.82157785446971 0.12524668978727 127.600 > 41 44 Te 0.50000000000000 0.82157785446971 0.12524668978727 127.600 > 41 45 Te 0.00000000000000 0.32157785446971 0.62524668978727 127.600 > 41 46 Te 0.50000000000000 0.32157785446971 0.62524668978727 127.600 > 41 47 Te 0.00000000000000 0.82157785446971 0.62524668978727 127.600 > 41 48 Te 0.50000000000000 0.82157785446971 0.62524668978727 127.600 > 41 49 Te 0.32157785446971 0.00000000000000 0.12524668978727 127.600 > 49 50 Te 0.82157785446971 0.00000000000000 0.12524668978727 127.600 > 49 51 Te 0.32157785446971 0.50000000000000 0.12524668978727 127.600 > 49 52 Te 0.82157785446971 0.50000000000000 0.12524668978727 127.600 > 49 53 Te 0.32157785446971 0.00000000000000 0.62524668978727 127.600 > 49 54 Te 0.82157785446971 0.00000000000000 0.62524668978727 127.600 > 49 55 Te 0.32157785446971 0.50000000000000 0.62524668978727 127.600 > 49 56 Te 0.82157785446971 0.50000000000000 0.62524668978727 127.600 > 49 57 Te 0.00000000000000 0.17842214553029 0.37475331021273 127.600 > 57 58 Te 0.50000000000000 0.17842214553029 0.37475331021273 127.600 > 57 59 Te 0.00000000000000 0.67842214553029 0.37475331021273 127.600 > 57 60 Te 0.50000000000000 0.67842214553029 0.37475331021273 127.600 > 57 61 Te 0.00000000000000 0.17842214553029 0.87475331021273 127.600 > 57 62 Te 0.50000000000000 0.17842214553029 0.87475331021273 127.600 > 57 63 Te 0.00000000000000 0.67842214553029 0.87475331021273 127.600 > 57 64 Te 0.50000000000000 0.67842214553029 0.87475331021273 127.600 > 57 65 Te 0.32157785446971 0.32157785446971 0.37475331021273 127.600 > 65 66 Te 0.82157785446971 0.32157785446971 0.37475331021273 127.600 > 65 67 Te 0.32157785446971 0.82157785446971 0.37475331021273 127.600 > 65 68 Te 0.82157785446971 0.82157785446971 0.37475331021273 127.600 > 65 69 Te 0.32157785446971 0.32157785446971 0.87475331021273 127.600 > 65 70 Te 0.82157785446971 0.32157785446971 0.87475331021273 127.600 > 65 71 Te 0.32157785446971 0.82157785446971 0.87475331021273 127.600 > 65 72 Te 0.82157785446971 0.82157785446971 0.87475331021273 127.600 > 65 73 Te 0.17842214553029 0.00000000000000 0.37475331021273 127.600 > 73 74 Te 0.67842214553029 0.00000000000000 0.37475331021273 127.600 > 73 75 Te 0.17842214553029 0.50000000000000 0.37475331021273 127.600 > 73 76 Te 0.67842214553029 0.50000000000000 0.37475331021273 127.600 > 73 77 Te 0.17842214553029 0.00000000000000 0.87475331021273 127.600 > 73 78 Te 0.67842214553029 0.00000000000000 0.87475331021273 127.600 > 73 79 Te 0.17842214553029 0.50000000000000 0.87475331021273 127.600 > 73 80 Te 0.67842214553029 0.50000000000000 0.87475331021273 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.3309836 -0.0000000 0.0000000 0.0000000 16.3309836 0.0000000 0.0000000 0.0000000 7.9527924 -------------------------- Born effective charges -------------------------- 1 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 2 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 3 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 4 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 5 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 6 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 7 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 8 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 9 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 10 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000025 (yyy) -0.00000025 (yyy) -0.00000025 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000024 (xz) 0.00000024 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:03:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:03:30]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.823270462055973 0.000000000000000 0.000000000000000 b -3.411635231027986 5.909125557032457 0.000000000000000 c 0.000000000000000 0.000000000000000 7.122245750000000 Atomic positions (fractional): 1 Al 0.33333333333333 0.66666666666667 0.50000000000000 26.982 2 Al 0.66666666666667 0.33333333333333 0.50000000000000 26.982 3 Si 0.00000000000000 0.00000000000000 0.66029963722592 28.085 4 Si 0.00000000000000 0.00000000000000 0.33970036277408 28.085 5 Te 0.35684429106057 0.35684429106057 0.25049337957454 127.600 6 Te 0.00000000000000 0.64315570893943 0.25049337957454 127.600 7 Te 0.64315570893943 0.00000000000000 0.25049337957454 127.600 8 Te 0.00000000000000 0.35684429106057 0.74950662042545 127.600 9 Te 0.64315570893943 0.64315570893943 0.74950662042545 127.600 10 Te 0.35684429106057 0.00000000000000 0.74950662042545 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.646540924111946 0.000000000000000 0.000000000000000 b -6.823270462055972 11.818251114064914 0.000000000000000 c 0.000000000000000 0.000000000000000 14.244491500000001 Atomic positions (fractional): 1 Al 0.16666666666667 0.33333333333333 0.25000000000000 26.982 > 1 2 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 1 3 Al 0.16666666666667 0.83333333333333 0.25000000000000 26.982 > 1 4 Al 0.66666666666667 0.83333333333333 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 1 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 1 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 1 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 1 9 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 9 10 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 9 11 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 9 12 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 9 13 Al 0.33333333333333 0.16666666666667 0.75000000000000 26.982 > 9 14 Al 0.83333333333333 0.16666666666667 0.75000000000000 26.982 > 9 15 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 9 16 Al 0.83333333333333 0.66666666666667 0.75000000000000 26.982 > 9 17 Si 0.00000000000000 0.00000000000000 0.33014981861296 28.085 > 17 18 Si 0.50000000000000 0.00000000000000 0.33014981861296 28.085 > 17 19 Si 0.00000000000000 0.50000000000000 0.33014981861296 28.085 > 17 20 Si 0.50000000000000 0.50000000000000 0.33014981861296 28.085 > 17 21 Si 0.00000000000000 0.00000000000000 0.83014981861296 28.085 > 17 22 Si 0.50000000000000 0.00000000000000 0.83014981861296 28.085 > 17 23 Si 0.00000000000000 0.50000000000000 0.83014981861296 28.085 > 17 24 Si 0.50000000000000 0.50000000000000 0.83014981861296 28.085 > 17 25 Si 0.00000000000000 0.00000000000000 0.16985018138704 28.085 > 25 26 Si 0.50000000000000 0.00000000000000 0.16985018138704 28.085 > 25 27 Si 0.00000000000000 0.50000000000000 0.16985018138704 28.085 > 25 28 Si 0.50000000000000 0.50000000000000 0.16985018138704 28.085 > 25 29 Si 0.00000000000000 0.00000000000000 0.66985018138704 28.085 > 25 30 Si 0.50000000000000 0.00000000000000 0.66985018138704 28.085 > 25 31 Si 0.00000000000000 0.50000000000000 0.66985018138704 28.085 > 25 32 Si 0.50000000000000 0.50000000000000 0.66985018138704 28.085 > 25 33 Te 0.17842214553029 0.17842214553029 0.12524668978727 127.600 > 33 34 Te 0.67842214553029 0.17842214553029 0.12524668978727 127.600 > 33 35 Te 0.17842214553029 0.67842214553029 0.12524668978727 127.600 > 33 36 Te 0.67842214553029 0.67842214553029 0.12524668978727 127.600 > 33 37 Te 0.17842214553029 0.17842214553029 0.62524668978727 127.600 > 33 38 Te 0.67842214553029 0.17842214553029 0.62524668978727 127.600 > 33 39 Te 0.17842214553029 0.67842214553029 0.62524668978727 127.600 > 33 40 Te 0.67842214553029 0.67842214553029 0.62524668978727 127.600 > 33 41 Te 0.00000000000000 0.32157785446971 0.12524668978727 127.600 > 41 42 Te 0.50000000000000 0.32157785446971 0.12524668978727 127.600 > 41 43 Te 0.00000000000000 0.82157785446971 0.12524668978727 127.600 > 41 44 Te 0.50000000000000 0.82157785446971 0.12524668978727 127.600 > 41 45 Te 0.00000000000000 0.32157785446971 0.62524668978727 127.600 > 41 46 Te 0.50000000000000 0.32157785446971 0.62524668978727 127.600 > 41 47 Te 0.00000000000000 0.82157785446971 0.62524668978727 127.600 > 41 48 Te 0.50000000000000 0.82157785446971 0.62524668978727 127.600 > 41 49 Te 0.32157785446971 0.00000000000000 0.12524668978727 127.600 > 49 50 Te 0.82157785446971 0.00000000000000 0.12524668978727 127.600 > 49 51 Te 0.32157785446971 0.50000000000000 0.12524668978727 127.600 > 49 52 Te 0.82157785446971 0.50000000000000 0.12524668978727 127.600 > 49 53 Te 0.32157785446971 0.00000000000000 0.62524668978727 127.600 > 49 54 Te 0.82157785446971 0.00000000000000 0.62524668978727 127.600 > 49 55 Te 0.32157785446971 0.50000000000000 0.62524668978727 127.600 > 49 56 Te 0.82157785446971 0.50000000000000 0.62524668978727 127.600 > 49 57 Te 0.00000000000000 0.17842214553029 0.37475331021273 127.600 > 57 58 Te 0.50000000000000 0.17842214553029 0.37475331021273 127.600 > 57 59 Te 0.00000000000000 0.67842214553029 0.37475331021273 127.600 > 57 60 Te 0.50000000000000 0.67842214553029 0.37475331021273 127.600 > 57 61 Te 0.00000000000000 0.17842214553029 0.87475331021273 127.600 > 57 62 Te 0.50000000000000 0.17842214553029 0.87475331021273 127.600 > 57 63 Te 0.00000000000000 0.67842214553029 0.87475331021273 127.600 > 57 64 Te 0.50000000000000 0.67842214553029 0.87475331021273 127.600 > 57 65 Te 0.32157785446971 0.32157785446971 0.37475331021273 127.600 > 65 66 Te 0.82157785446971 0.32157785446971 0.37475331021273 127.600 > 65 67 Te 0.32157785446971 0.82157785446971 0.37475331021273 127.600 > 65 68 Te 0.82157785446971 0.82157785446971 0.37475331021273 127.600 > 65 69 Te 0.32157785446971 0.32157785446971 0.87475331021273 127.600 > 65 70 Te 0.82157785446971 0.32157785446971 0.87475331021273 127.600 > 65 71 Te 0.32157785446971 0.82157785446971 0.87475331021273 127.600 > 65 72 Te 0.82157785446971 0.82157785446971 0.87475331021273 127.600 > 65 73 Te 0.17842214553029 0.00000000000000 0.37475331021273 127.600 > 73 74 Te 0.67842214553029 0.00000000000000 0.37475331021273 127.600 > 73 75 Te 0.17842214553029 0.50000000000000 0.37475331021273 127.600 > 73 76 Te 0.67842214553029 0.50000000000000 0.37475331021273 127.600 > 73 77 Te 0.17842214553029 0.00000000000000 0.87475331021273 127.600 > 73 78 Te 0.67842214553029 0.00000000000000 0.87475331021273 127.600 > 73 79 Te 0.17842214553029 0.50000000000000 0.87475331021273 127.600 > 73 80 Te 0.67842214553029 0.50000000000000 0.87475331021273 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.3309836 -0.0000000 0.0000000 0.0000000 16.3309836 0.0000000 0.0000000 0.0000000 7.9527924 -------------------------- Born effective charges -------------------------- 1 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 2 Al 3.8724587 -0.0000000 0.0000000 0.0000000 3.8724587 0.0000000 0.0000000 0.0000000 1.6458055 3 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 4 Si 2.2268139 0.0000000 0.0000000 0.0000000 2.2268139 0.0000000 0.0000000 0.0000000 0.2950061 5 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 6 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 7 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 8 Te -1.9376561 0.1652979 -0.2753508 0.1652979 -2.1285256 0.4769215 -0.0767346 0.1329082 -0.6469372 9 Te -1.9376561 -0.1652979 -0.2753508 -0.1652979 -2.1285256 -0.4769215 -0.0767346 -0.1329082 -0.6469372 10 Te -2.2239604 0.0000000 0.5507015 -0.0000000 -1.8422213 0.0000000 0.1534692 -0.0000000 -0.6469372 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000025 (yyy) -0.00000025 (yyy) -0.00000025 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 315, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 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 1.711 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 10.757 ( 0.000 0.000 0.000) 0.000 10.757 ( 0.000 0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 14.906 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 9.801 5.658 0.000) 11.317 0.571 ( 22.974 13.264 0.000) 26.528 0.832 ( 32.729 18.896 0.000) 37.792 1.693 ( -1.373 -0.793 0.000) 1.586 2.096 ( 5.742 3.315 0.000) 6.630 2.110 ( 5.577 3.220 0.000) 6.439 2.390 ( -0.228 -0.132 0.000) 0.263 2.427 ( 2.488 1.436 0.000) 2.873 2.436 ( 2.175 1.256 0.000) 2.511 2.639 ( -3.181 -1.837 0.000) 3.673 2.693 ( 1.287 0.743 0.000) 1.486 2.938 ( -8.069 -4.659 0.000) 9.318 2.952 ( -7.630 -4.405 0.000) 8.810 3.016 ( -1.101 -0.636 0.000) 1.271 3.243 ( -7.816 -4.513 0.000) 9.025 3.307 ( -1.245 -0.719 0.000) 1.437 3.366 ( 1.447 0.836 0.000) 1.671 4.401 ( -0.200 -0.116 0.000) 0.231 6.003 ( -1.523 -0.879 0.000) 1.758 6.133 ( -3.433 -1.982 0.000) 3.964 6.522 ( 5.293 3.056 0.000) 6.112 6.604 ( -5.304 -3.062 0.000) 6.125 6.858 ( 12.242 7.068 0.000) 14.136 7.153 ( 5.675 3.277 0.000) 6.553 9.062 ( -19.288 -11.136 0.000) 22.272 10.756 ( 0.954 0.551 0.000) 1.101 10.784 ( 1.788 1.032 0.000) 2.065 10.859 ( 6.214 3.587 0.000) 7.175 10.987 ( 2.539 1.466 0.000) 2.932 14.909 ( 0.267 0.154 0.000) 0.309 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 15.160 8.753 0.000) 17.505 1.109 ( 20.711 11.958 0.000) 23.915 1.568 ( 26.961 15.566 0.000) 31.132 1.654 ( -1.690 -0.976 0.000) 1.952 2.151 ( -3.045 -1.758 0.000) 3.517 2.241 ( 2.656 1.533 0.000) 3.067 2.386 ( -1.701 -0.982 0.000) 1.964 2.425 ( -4.081 -2.356 0.000) 4.713 2.566 ( 8.639 4.988 0.000) 9.975 2.580 ( 1.298 0.750 0.000) 1.499 2.712 ( -2.058 -1.188 0.000) 2.377 2.753 ( -4.902 -2.830 0.000) 5.660 2.806 ( -0.143 -0.082 0.000) 0.165 2.993 ( -11.299 -6.523 0.000) 13.047 2.999 ( -0.563 -0.325 0.000) 0.650 3.255 ( -2.898 -1.673 0.000) 3.346 3.391 ( 0.353 0.204 0.000) 0.407 4.394 ( -0.298 -0.172 0.000) 0.344 5.971 ( -0.985 -0.568 0.000) 1.137 6.073 ( -1.553 -0.897 0.000) 1.794 6.481 ( -4.317 -2.492 0.000) 4.985 6.657 ( 5.825 3.363 0.000) 6.726 7.186 ( 13.013 7.513 0.000) 15.026 7.286 ( 4.736 2.734 0.000) 5.468 8.444 ( -29.447 -17.001 0.000) 34.002 10.778 ( 0.539 0.311 0.000) 0.622 10.843 ( 2.870 1.657 0.000) 3.314 11.046 ( 8.470 4.890 0.000) 9.780 11.056 ( 2.703 1.561 0.000) 3.121 14.918 ( 0.382 0.220 0.000) 0.441 ======================= Grid point 3 (4/55) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 16.783 9.690 0.000) 19.379 1.500 ( 2.248 1.298 0.000) 2.596 1.644 ( 8.148 4.704 0.000) 9.409 2.052 ( -3.081 -1.779 0.000) 3.558 2.066 ( -7.633 -4.407 0.000) 8.814 2.123 ( 15.037 8.682 0.000) 17.363 2.271 ( -6.718 -3.879 0.000) 7.757 2.443 ( 1.096 0.633 0.000) 1.266 2.566 ( -7.821 -4.515 0.000) 9.031 2.640 ( 2.316 1.337 0.000) 2.675 2.738 ( 3.479 2.009 0.000) 4.018 2.739 ( -1.872 -1.081 0.000) 2.162 2.825 ( 5.057 2.919 0.000) 5.839 2.919 ( 5.014 2.895 0.000) 5.789 2.974 ( -1.814 -1.047 0.000) 2.095 3.178 ( -3.034 -1.752 0.000) 3.503 3.379 ( -1.154 -0.666 0.000) 1.332 4.388 ( -0.171 -0.099 0.000) 0.198 5.953 ( -0.533 -0.308 0.000) 0.615 6.053 ( -0.224 -0.129 0.000) 0.259 6.402 ( -2.113 -1.220 0.000) 2.440 6.826 ( 8.806 5.084 0.000) 10.168 7.373 ( 2.357 1.361 0.000) 2.721 7.442 ( 7.065 4.079 0.000) 8.158 7.721 ( -27.546 -15.904 0.000) 31.808 10.781 ( -0.170 -0.098 0.000) 0.197 10.911 ( 2.315 1.337 0.000) 2.673 11.105 ( 1.263 0.729 0.000) 1.458 11.235 ( 6.169 3.562 0.000) 7.124 14.926 ( 0.272 0.157 0.000) 0.314 ======================= Grid point 4 (5/55) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 -0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.915 ( -0.000 -0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.369 ( -0.000 -0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.832 ( -0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.134 ( -0.000 -0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 6.052 ( -0.000 -0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.175 ( -0.000 -0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.545 ( 0.000 0.000 0.000) 0.000 10.777 ( 0.000 0.000 0.000) 0.000 10.941 ( 0.000 0.000 0.000) 0.000 11.120 ( 0.000 0.000 0.000) 0.000 11.315 ( 0.000 0.000 0.000) 0.000 14.930 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/55) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 8.211 14.221 1.883) 16.529 0.949 ( 11.720 20.299 0.789) 23.453 1.397 ( 17.025 29.489 -0.816) 34.061 1.663 ( -1.024 -1.773 0.353) 2.078 2.185 ( 2.329 4.034 -0.700) 4.711 2.187 ( 0.466 0.808 0.333) 0.991 2.384 ( -0.925 -1.602 0.759) 2.000 2.476 ( 2.893 5.010 0.543) 5.811 2.514 ( 1.772 3.069 -2.051) 4.095 2.551 ( -2.950 -5.110 -0.818) 5.957 2.694 ( -1.414 -2.449 0.258) 2.839 2.815 ( -3.064 -5.307 1.929) 6.424 2.817 ( -1.327 -2.299 0.037) 2.655 3.008 ( -0.027 -0.047 -1.444) 1.445 3.086 ( -5.835 -10.107 0.207) 11.672 3.283 ( -1.034 -1.791 0.029) 2.068 3.373 ( 0.086 0.148 -0.512) 0.540 4.395 ( -0.241 -0.417 -0.322) 0.579 5.992 ( -0.059 -0.102 0.117) 0.166 6.049 ( -2.342 -4.057 0.173) 4.688 6.524 ( -0.345 -0.598 -0.020) 0.691 6.742 ( 0.404 0.701 -0.177) 0.828 6.862 ( 4.714 8.165 -0.352) 9.435 7.372 ( 6.921 11.987 -0.098) 13.842 8.634 ( -15.892 -27.526 0.250) 31.785 10.793 ( 0.265 0.458 -1.035) 1.162 10.802 ( 1.522 2.637 0.080) 3.046 10.976 ( 4.240 7.344 0.159) 8.481 11.054 ( 2.327 4.031 1.211) 4.810 14.915 ( 0.215 0.372 0.013) 0.430 ======================= Grid point 11 (7/55) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 12.216 14.969 1.627) 19.390 1.372 ( 14.245 12.327 0.517) 18.846 1.622 ( -1.592 -1.849 1.231) 2.733 1.965 ( 14.912 18.704 -0.730) 23.932 2.109 ( -5.575 -2.325 0.838) 6.098 2.198 ( -6.771 -3.827 -0.638) 7.804 2.263 ( -2.040 -9.616 0.902) 9.871 2.346 ( -1.938 -10.753 -0.765) 10.953 2.571 ( 4.083 0.594 -1.061) 4.260 2.622 ( 3.202 4.510 -0.025) 5.531 2.742 ( -1.891 -0.652 1.355) 2.416 2.771 ( 0.545 3.608 -0.512) 3.684 2.871 ( 0.186 1.176 0.210) 1.209 2.881 ( -0.864 4.443 -0.427) 4.547 3.009 ( -0.493 0.929 -1.535) 1.861 3.229 ( -3.129 -0.627 -0.101) 3.193 3.375 ( 0.428 -1.139 -0.536) 1.329 4.385 ( -0.156 -0.733 -0.690) 1.019 5.961 ( -1.974 -1.922 0.184) 2.762 6.024 ( 2.104 -0.820 0.276) 2.275 6.474 ( -4.382 0.465 -0.067) 4.407 6.743 ( 2.340 0.780 -0.282) 2.483 7.092 ( 11.654 -1.705 -0.739) 11.801 7.580 ( 0.582 10.698 -0.104) 10.714 8.000 ( -20.921 -20.808 0.542) 29.512 10.791 ( -0.679 0.627 -0.448) 1.027 10.866 ( 2.919 0.669 0.052) 2.995 11.115 ( 1.163 4.498 0.543) 4.677 11.159 ( 5.893 4.384 0.613) 7.370 14.924 ( 0.256 0.299 0.031) 0.395 ======================= Grid point 12 (8/55) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 12.448 12.412 1.311) 17.627 1.456 ( -10.275 -3.062 1.263) 10.796 1.760 ( 13.703 4.462 0.559) 14.422 1.967 ( -5.576 -4.557 0.318) 7.208 2.006 ( -3.923 -3.818 0.916) 5.550 2.110 ( -1.266 -8.709 1.282) 8.893 2.284 ( 5.399 -1.524 -1.539) 5.817 2.307 ( 3.282 -3.371 0.696) 4.757 2.573 ( -3.887 3.911 -1.692) 5.768 2.700 ( -0.329 4.104 0.052) 4.118 2.719 ( -0.710 -0.208 1.236) 1.441 2.749 ( 4.511 -2.168 -1.720) 5.292 2.938 ( -1.524 3.681 -1.609) 4.297 3.006 ( 0.929 7.685 0.238) 7.745 3.025 ( -0.588 4.172 -0.272) 4.222 3.173 ( -2.985 1.714 -0.309) 3.456 3.362 ( -0.398 -0.695 -0.629) 1.018 4.377 ( 0.295 -0.915 -0.916) 1.328 5.918 ( 0.445 -2.980 0.186) 3.019 6.063 ( 0.595 2.194 0.234) 2.285 6.408 ( -2.894 0.962 0.003) 3.050 6.840 ( 11.683 -8.266 -0.228) 14.314 7.209 ( 2.986 -4.151 -0.830) 5.181 7.367 ( -11.198 -10.522 -0.358) 15.370 7.789 ( -5.938 14.040 0.785) 15.264 10.785 ( -0.610 0.598 -0.121) 0.863 10.912 ( 2.115 -1.195 0.082) 2.430 11.151 ( -1.122 3.285 0.537) 3.512 11.285 ( 3.447 0.947 0.466) 3.605 14.929 ( 0.100 0.133 0.044) 0.172 ======================= Grid point 19 (9/55) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 9.063 15.697 1.998) 18.236 1.546 ( -1.281 -2.219 1.518) 2.978 1.638 ( 4.941 8.558 1.113) 9.945 2.004 ( -5.581 -9.666 0.780) 11.189 2.028 ( -4.899 -8.485 1.021) 9.850 2.067 ( -3.958 -6.855 1.599) 8.075 2.188 ( 0.129 0.223 -1.866) 1.884 2.274 ( 3.217 5.572 0.031) 6.434 2.637 ( 1.527 2.645 -1.497) 3.401 2.676 ( -1.235 -2.138 -1.587) 2.935 2.728 ( -0.441 -0.765 1.098) 1.409 2.728 ( 2.327 4.030 -0.716) 4.708 2.992 ( 2.549 4.416 0.241) 5.104 3.024 ( 0.399 0.690 -1.670) 1.850 3.060 ( 5.154 8.927 -0.489) 10.320 3.229 ( 0.407 0.704 -0.557) 0.986 3.355 ( -0.522 -0.904 -0.894) 1.374 4.367 ( -0.458 -0.793 -1.312) 1.600 5.894 ( -1.680 -2.910 0.283) 3.372 6.069 ( 2.346 4.063 0.345) 4.704 6.471 ( -0.633 -1.097 0.105) 1.271 6.648 ( -4.254 -7.367 -0.456) 8.519 7.151 ( 2.506 4.341 -0.794) 5.076 7.424 ( -9.167 -15.878 -0.456) 18.340 7.929 ( 3.964 6.866 0.681) 7.957 10.804 ( 0.322 0.558 -0.223) 0.682 10.872 ( -0.058 -0.101 0.215) 0.244 11.203 ( 1.424 2.466 0.805) 2.960 11.234 ( 1.922 3.328 0.591) 3.888 14.929 ( 0.117 0.202 0.062) 0.242 ======================= Grid point 20 (10/55) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.718 4.707 1.831) 5.735 1.429 ( -1.089 1.886 2.315) 3.179 1.798 ( 1.720 -2.979 0.392) 3.462 1.823 ( 1.466 -2.539 -0.054) 2.933 1.947 ( 3.328 -5.764 2.824) 7.230 1.984 ( -0.338 0.586 1.846) 1.966 2.228 ( 0.560 -0.970 -1.741) 2.070 2.267 ( 0.889 -1.540 -0.489) 1.845 2.654 ( -0.798 1.383 -1.400) 2.124 2.693 ( 0.592 -1.025 -1.812) 2.164 2.713 ( 0.191 -0.331 0.812) 0.897 2.784 ( -1.374 2.380 -0.783) 2.858 3.019 ( -1.916 3.318 -1.262) 4.034 3.054 ( -0.063 0.109 -0.062) 0.140 3.163 ( -2.400 4.157 -0.541) 4.830 3.247 ( -2.449 4.241 -0.879) 4.976 3.339 ( 1.126 -1.950 -1.037) 2.479 4.358 ( 0.370 -0.640 -1.563) 1.729 5.861 ( 0.973 -1.685 0.338) 1.975 6.142 ( -2.507 4.342 0.218) 5.018 6.429 ( -0.731 1.267 0.091) 1.466 6.553 ( 7.288 -12.623 -0.034) 14.575 7.216 ( -0.448 0.776 -0.607) 1.083 7.232 ( 1.254 -2.172 -0.812) 2.636 8.012 ( -3.376 5.848 0.498) 6.771 10.811 ( -1.034 1.791 0.041) 2.069 10.869 ( 1.398 -2.421 0.174) 2.801 11.223 ( -1.745 3.023 0.730) 3.566 11.277 ( 0.821 -1.422 0.694) 1.782 14.931 ( -0.028 0.048 0.075) 0.093 ======================= Grid point 73 (11/55) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 -0.000 10.729) 10.729 0.230 ( 0.000 -0.000 10.729) 10.729 0.376 ( 0.000 0.000 17.441) 17.441 1.747 ( -0.000 0.000 3.358) 3.358 2.007 ( 0.000 -0.000 -1.277) 1.277 2.007 ( -0.000 -0.000 -1.277) 1.277 2.398 ( 0.000 -0.000 0.333) 0.333 2.398 ( 0.000 0.000 0.333) 0.333 2.433 ( 0.000 -0.000 2.787) 2.787 2.663 ( 0.000 -0.000 -1.311) 1.311 2.663 ( 0.000 0.000 -1.311) 1.311 3.016 ( -0.000 0.000 -0.325) 0.325 3.050 ( 0.000 0.000 -0.910) 0.910 3.050 ( 0.000 0.000 -0.910) 0.910 3.324 ( 0.000 0.000 0.332) 0.332 3.330 ( 0.000 0.000 -1.032) 1.032 3.330 ( 0.000 -0.000 -1.032) 1.032 4.391 ( 0.000 -0.000 -1.141) 1.141 6.049 ( -0.000 0.000 0.613) 0.613 6.225 ( 0.000 -0.000 1.886) 1.886 6.225 ( -0.000 -0.000 1.886) 1.886 6.435 ( 0.000 0.000 0.585) 0.585 6.716 ( 0.000 0.000 2.560) 2.560 6.716 ( 0.000 -0.000 2.560) 2.560 9.539 ( 0.000 0.000 0.415) 0.415 10.757 ( 0.000 0.000 0.004) 0.004 10.757 ( 0.000 0.000 0.004) 0.004 10.762 ( 0.000 0.000 0.020) 0.020 10.762 ( 0.000 -0.000 0.020) 0.020 14.898 ( 0.000 0.000 -0.738) 0.738 ======================= Grid point 74 (12/55) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 2.175 3.459 13.571) 14.173 0.613 ( 20.337 13.866 3.792) 24.905 0.869 ( 31.653 16.115 3.250) 35.667 1.728 ( -1.545 -0.741 3.231) 3.657 2.083 ( 6.519 2.245 -1.192) 6.997 2.110 ( 5.855 3.597 -0.175) 6.874 2.394 ( -0.940 0.784 0.322) 1.266 2.416 ( 0.632 1.810 0.021) 1.918 2.468 ( 4.450 -0.574 2.061) 4.938 2.627 ( -2.465 -2.667 -1.134) 3.804 2.687 ( 1.460 1.723 -0.570) 2.330 2.910 ( -9.498 -3.566 -1.942) 10.330 2.952 ( -7.883 -3.564 -0.484) 8.665 3.012 ( 0.092 -2.650 -0.420) 2.685 3.236 ( -7.883 -3.423 -0.571) 8.613 3.309 ( -1.363 -0.804 0.119) 1.587 3.360 ( 2.135 0.204 -0.570) 2.219 4.390 ( 0.025 -0.202 -1.010) 1.030 6.010 ( -1.686 -1.114 0.691) 2.136 6.151 ( -3.762 -1.823 1.593) 4.473 6.530 ( 5.474 3.049 0.776) 6.314 6.582 ( -2.998 -1.569 -2.780) 4.379 6.882 ( 11.903 6.882 2.197) 13.923 6.955 ( 17.111 9.275 -11.621) 22.668 9.135 ( -23.480 -13.269 4.840) 27.401 10.756 ( 1.205 0.375 0.038) 1.263 10.780 ( 2.843 -0.752 -0.301) 2.957 10.859 ( 6.199 3.392 -0.049) 7.067 10.934 ( 4.425 5.819 -3.502) 8.106 14.903 ( 0.382 0.229 -0.598) 0.746 ======================= Grid point 75 (13/55) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 10.939 8.484 6.281) 15.202 1.129 ( 19.690 12.598 1.821) 23.446 1.576 ( 26.437 14.101 0.688) 29.971 1.685 ( -2.052 -0.423 2.800) 3.497 2.149 ( -3.567 -1.810 -0.224) 4.006 2.235 ( 3.513 1.521 -0.589) 3.873 2.382 ( -2.431 0.002 -0.237) 2.443 2.428 ( -3.402 -4.097 0.300) 5.333 2.552 ( 2.073 3.365 -0.985) 4.074 2.597 ( 8.051 0.450 1.059) 8.133 2.706 ( -2.048 -5.047 -1.415) 5.627 2.739 ( -6.292 3.454 -0.381) 7.188 2.802 ( 0.174 0.663 -0.300) 0.748 2.978 ( -4.002 -4.240 -0.694) 5.871 3.014 ( -6.090 -4.098 0.729) 7.377 3.254 ( -2.971 -1.786 -0.169) 3.471 3.390 ( 0.794 -0.202 -0.101) 0.826 4.388 ( 0.162 -0.545 -0.629) 0.848 5.974 ( -1.208 -0.452 0.279) 1.319 6.085 ( -1.950 -0.771 1.134) 2.384 6.471 ( -4.427 -2.942 -0.939) 5.398 6.668 ( 5.922 3.406 1.031) 6.909 7.198 ( 16.768 -1.755 0.455) 16.866 7.218 ( 2.721 12.198 -5.200) 13.536 8.469 ( -30.432 -17.175 2.143) 35.010 10.783 ( 1.099 -0.190 0.509) 1.226 10.838 ( 2.933 1.306 -0.479) 3.246 11.031 ( 5.466 2.492 -1.414) 6.172 11.052 ( 5.310 5.710 -0.250) 7.802 14.915 ( 0.537 0.337 -0.256) 0.684 ======================= Grid point 76 (14/55) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 14.909 10.336 1.988) 18.250 1.509 ( 1.801 1.635 0.756) 2.547 1.665 ( 6.802 5.927 1.953) 9.231 2.026 ( -6.352 -2.641 -1.304) 7.002 2.084 ( -1.721 -1.662 0.514) 2.448 2.119 ( 11.790 5.992 -0.501) 13.234 2.271 ( -7.323 -2.760 0.056) 7.826 2.426 ( 0.748 -0.253 -1.623) 1.805 2.562 ( -5.870 -4.136 -0.230) 7.185 2.637 ( 1.319 0.930 -0.330) 1.648 2.715 ( 4.057 1.728 -1.544) 4.672 2.755 ( -1.773 -0.991 0.925) 2.232 2.832 ( 5.896 2.061 0.647) 6.279 2.938 ( 4.026 4.328 1.643) 6.135 2.970 ( -0.274 -3.267 -0.371) 3.300 3.175 ( -2.993 -1.879 -0.306) 3.547 3.380 ( -0.822 -1.165 0.128) 1.431 4.386 ( 0.380 -0.751 -0.249) 0.878 5.956 ( -0.540 -0.084 0.241) 0.597 6.058 ( -0.698 -0.023 0.491) 0.853 6.382 ( -2.452 -1.608 -1.863) 3.474 6.839 ( 8.814 5.023 1.114) 10.205 7.320 ( 4.344 -1.748 -4.852) 6.743 7.447 ( 5.244 5.722 0.416) 7.772 7.738 ( -27.676 -15.020 1.593) 31.530 10.790 ( 0.094 -0.332 0.854) 0.921 10.903 ( 2.248 1.328 -0.657) 2.693 11.095 ( 1.077 1.407 -0.978) 2.024 11.231 ( 5.798 3.971 -0.319) 7.035 14.927 ( 0.370 0.259 0.085) 0.460 ======================= Grid point 77 (15/55) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -0.503 0.871 0.168) 1.020 1.326 ( -0.788 1.365 1.056) 1.897 1.900 ( 0.824 -1.428 -0.848) 1.854 1.959 ( -1.352 2.341 1.765) 3.229 1.971 ( -0.643 1.113 0.481) 1.373 2.149 ( -0.769 1.333 -0.925) 1.795 2.349 ( 1.206 -2.089 -1.911) 3.077 2.386 ( -2.853 4.941 -1.930) 6.023 2.456 ( 3.512 -6.082 1.281) 7.139 2.665 ( -0.104 0.180 -0.357) 0.413 2.717 ( -1.190 2.061 0.603) 2.455 2.823 ( 0.900 -1.559 -0.767) 1.957 2.901 ( 2.357 -4.082 -0.742) 4.772 2.935 ( -0.741 1.284 0.888) 1.728 3.012 ( -0.293 0.508 1.859) 1.949 3.131 ( 0.081 -0.140 -0.310) 0.349 3.360 ( 0.331 -0.573 0.139) 0.677 4.385 ( 0.473 -0.819 -0.091) 0.950 5.951 ( -0.089 0.155 0.429) 0.464 6.053 ( -0.114 0.197 0.041) 0.231 6.351 ( -0.019 0.032 -2.395) 2.395 7.116 ( 0.100 -0.172 0.793) 0.818 7.186 ( 0.149 -0.259 0.987) 1.031 7.349 ( 1.466 -2.540 -4.853) 5.670 7.555 ( -1.387 2.402 0.957) 2.934 10.787 ( 0.082 -0.142 0.966) 0.979 10.934 ( -0.036 0.063 -0.722) 0.725 11.111 ( -0.303 0.524 -0.834) 1.030 11.310 ( -0.244 0.422 -0.426) 0.647 14.932 ( -0.023 0.040 0.225) 0.230 ======================= Grid point 83 (16/55) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 6.000 10.393 8.181) 14.524 0.986 ( 11.307 19.584 2.663) 22.769 1.398 ( 16.558 28.680 0.801) 33.126 1.702 ( -0.853 -1.478 3.205) 3.632 2.164 ( 2.342 4.057 -1.254) 4.850 2.191 ( 0.645 1.117 0.027) 1.291 2.397 ( -0.774 -1.341 0.505) 1.629 2.467 ( 0.445 0.772 -0.723) 1.148 2.513 ( 3.515 6.088 1.211) 7.134 2.534 ( -3.044 -5.272 -0.916) 6.156 2.694 ( -2.090 -3.620 -0.181) 4.184 2.804 ( -0.131 -0.227 -1.093) 1.124 2.834 ( -3.072 -5.321 -0.232) 6.149 2.980 ( -0.225 -0.390 -1.029) 1.123 3.089 ( -5.941 -10.290 0.010) 11.882 3.283 ( -1.104 -1.912 -0.035) 2.208 3.362 ( 0.151 0.262 -0.478) 0.565 4.382 ( -0.313 -0.541 -0.925) 1.116 5.997 ( -0.082 -0.141 0.341) 0.378 6.065 ( -2.484 -4.302 1.317) 5.139 6.535 ( -0.410 -0.710 1.060) 1.340 6.716 ( 0.598 1.035 -2.574) 2.838 6.857 ( 4.200 7.274 -0.178) 8.401 7.318 ( 8.625 14.939 -3.939) 17.694 8.669 ( -16.522 -28.618 2.727) 33.157 10.778 ( 0.469 0.813 -0.404) 1.022 10.801 ( 1.533 2.655 -0.135) 3.069 10.976 ( 4.261 7.381 -0.106) 8.523 11.054 ( 2.799 4.848 -1.088) 5.702 14.912 ( 0.319 0.552 -0.347) 0.726 ======================= Grid point 84 (17/55) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 10.531 14.135 3.583) 17.988 1.393 ( 13.470 11.760 1.393) 17.935 1.668 ( -1.668 -0.986 3.004) 3.574 1.954 ( 14.631 18.377 -0.388) 23.493 2.110 ( -5.895 -1.841 -0.773) 6.224 2.192 ( -5.322 -4.373 -0.053) 6.888 2.272 ( -2.307 -8.903 -0.103) 9.198 2.331 ( -2.192 -10.331 -0.310) 10.565 2.548 ( 4.451 0.865 -0.985) 4.640 2.616 ( 3.212 3.012 -0.607) 4.445 2.743 ( -4.283 -1.308 -1.302) 4.664 2.774 ( 1.575 4.452 0.724) 4.777 2.865 ( -3.579 0.950 -0.374) 3.722 2.893 ( 3.465 3.316 1.120) 4.925 2.984 ( 0.101 1.117 -0.723) 1.334 3.225 ( -3.256 -0.814 -0.285) 3.368 3.367 ( 0.622 -1.456 -0.249) 1.603 4.370 ( 0.004 -1.124 -0.732) 1.341 5.968 ( -2.193 -1.695 0.480) 2.813 6.030 ( 2.077 -1.367 0.316) 2.507 6.469 ( -5.742 0.955 -0.432) 5.837 6.734 ( 4.001 -0.835 -0.611) 4.133 7.063 ( 10.441 -1.310 -1.994) 10.710 7.557 ( 1.218 10.475 -1.800) 10.698 8.025 ( -21.040 -20.565 1.719) 29.471 10.789 ( -0.007 0.565 0.251) 0.618 10.864 ( 2.657 0.999 -0.306) 2.856 11.115 ( 1.060 5.100 -0.518) 5.234 11.164 ( 5.641 4.307 -0.136) 7.099 14.924 ( 0.367 0.466 0.007) 0.593 ======================= Grid point 85 (18/55) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 11.317 12.501 1.381) 16.920 1.484 ( -10.291 -2.024 1.204) 10.557 1.779 ( 12.158 3.326 1.186) 12.660 1.956 ( -5.094 -4.665 -0.997) 6.979 2.036 ( -2.597 -2.027 1.499) 3.620 2.126 ( -2.186 -7.961 0.323) 8.262 2.251 ( 4.941 -2.395 -1.520) 5.698 2.321 ( 4.386 -1.581 0.499) 4.689 2.536 ( -5.395 2.372 -1.591) 6.105 2.687 ( 0.405 3.677 -0.916) 3.811 2.714 ( 4.475 -1.876 -1.510) 5.082 2.739 ( 0.244 -2.330 0.179) 2.350 2.914 ( -2.479 3.849 -0.505) 4.606 3.012 ( 0.207 8.190 0.224) 8.196 3.036 ( 1.370 3.664 1.332) 4.133 3.166 ( -2.895 1.271 -0.419) 3.189 3.353 ( -0.197 -1.214 -0.278) 1.261 4.361 ( 0.601 -1.465 -0.560) 1.679 5.923 ( 0.422 -3.080 0.269) 3.120 6.065 ( 0.587 2.054 -0.005) 2.136 6.389 ( -3.485 1.168 -1.811) 4.097 6.835 ( 12.058 -9.480 -0.351) 15.342 7.180 ( 4.280 -2.175 -1.960) 5.185 7.360 ( -12.355 -11.364 -0.228) 16.788 7.794 ( -6.056 13.331 -0.157) 14.643 10.791 ( -0.360 0.563 0.683) 0.956 10.908 ( 1.918 -0.907 -0.419) 2.162 11.152 ( -1.331 3.637 -0.440) 3.898 11.288 ( 3.289 1.133 -0.218) 3.486 14.933 ( 0.125 0.239 0.257) 0.372 ======================= Grid point 92 (19/55) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 8.703 15.074 1.790) 17.497 1.573 ( 0.305 0.528 0.991) 1.164 1.671 ( 2.801 4.851 1.853) 5.900 1.993 ( -6.546 -11.338 -1.672) 13.198 2.040 ( -3.245 -5.620 0.070) 6.490 2.103 ( -3.730 -6.461 1.725) 7.657 2.163 ( 0.448 0.776 -0.326) 0.953 2.282 ( 3.793 6.570 0.505) 7.604 2.608 ( 1.363 2.360 -1.005) 2.905 2.644 ( -2.511 -4.349 -1.305) 5.188 2.708 ( 2.321 4.021 -1.146) 4.782 2.719 ( -0.996 -1.725 -2.087) 2.885 3.006 ( 2.747 4.758 0.936) 5.573 3.009 ( 0.889 1.539 0.394) 1.820 3.055 ( 5.037 8.725 0.029) 10.074 3.218 ( 0.141 0.243 -0.545) 0.613 3.341 ( -0.677 -1.172 -0.476) 1.435 4.345 ( -0.583 -1.011 -0.713) 1.367 5.899 ( -1.789 -3.099 0.164) 3.583 6.070 ( 2.230 3.862 -0.286) 4.468 6.470 ( -0.818 -1.417 -0.152) 1.643 6.622 ( -4.068 -7.046 -2.081) 8.397 7.125 ( 2.491 4.315 -1.573) 5.225 7.418 ( -9.049 -15.674 -0.113) 18.099 7.932 ( 3.535 6.123 -0.333) 7.079 10.805 ( 0.492 0.852 0.355) 1.046 10.874 ( 0.004 0.007 0.002) 0.009 11.209 ( 1.405 2.433 -0.228) 2.819 11.238 ( 1.972 3.416 -0.236) 3.951 14.933 ( 0.186 0.322 0.272) 0.461 ======================= Grid point 93 (20/55) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -2.979 5.160 0.954) 6.034 1.470 ( -0.930 1.611 1.445) 2.355 1.802 ( 2.081 -3.604 -0.110) 4.163 1.814 ( 1.238 -2.145 -0.804) 2.604 1.975 ( 3.093 -5.357 -0.260) 6.191 2.026 ( -0.292 0.506 2.074) 2.155 2.214 ( -0.093 0.161 0.550) 0.581 2.280 ( 1.234 -2.137 1.621) 2.952 2.618 ( -1.527 2.645 -2.393) 3.880 2.646 ( 1.112 -1.927 -1.975) 2.975 2.694 ( 1.046 -1.812 -2.501) 3.261 2.762 ( -1.277 2.211 -1.168) 2.808 3.015 ( -2.520 4.365 0.865) 5.114 3.071 ( 0.203 -0.352 1.495) 1.549 3.155 ( -2.236 3.872 -0.274) 4.480 3.230 ( -2.292 3.970 -0.700) 4.638 3.320 ( 1.243 -2.153 -0.646) 2.568 4.333 ( 0.490 -0.849 -0.674) 1.190 5.864 ( 1.009 -1.748 -0.079) 2.020 6.140 ( -2.321 4.020 -0.432) 4.662 6.415 ( -0.931 1.612 -1.459) 2.365 6.544 ( 7.218 -12.503 -0.880) 14.463 7.205 ( -0.099 0.168 -0.358) 0.407 7.208 ( 1.050 -1.816 -1.430) 2.539 8.009 ( -3.263 5.651 -0.731) 6.566 10.817 ( -1.010 1.749 0.499) 2.081 10.872 ( 1.250 -2.165 0.077) 2.501 11.228 ( -1.790 3.100 -0.249) 3.588 11.282 ( 0.791 -1.370 -0.219) 1.597 14.936 ( -0.054 0.093 0.383) 0.398 ======================= Grid point 98 (21/55) ======================= q-point: (-0.12 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -5.482 9.494 7.731) 13.415 0.959 ( -11.318 19.603 1.733) 22.702 1.425 ( -16.597 28.747 1.652) 33.235 1.689 ( 1.448 -2.509 2.708) 3.966 2.180 ( 0.146 -0.253 -0.298) 0.417 2.189 ( -2.651 4.592 -0.264) 5.309 2.370 ( 1.346 -2.331 -0.577) 2.753 2.470 ( -3.974 6.883 0.128) 7.949 2.565 ( -0.651 1.128 2.354) 2.690 2.565 ( 2.356 -4.080 0.470) 4.735 2.681 ( 1.480 -2.564 -1.041) 3.138 2.765 ( 3.248 -5.626 -2.797) 7.073 2.803 ( 1.012 -1.754 -1.136) 2.322 3.031 ( -0.304 0.526 0.770) 0.981 3.082 ( 5.430 -9.405 -0.169) 10.861 3.282 ( 1.088 -1.884 -0.086) 2.178 3.379 ( -0.243 0.421 0.052) 0.489 4.393 ( -0.055 0.096 -0.538) 0.549 5.993 ( 0.309 -0.536 0.206) 0.652 6.059 ( 2.521 -4.366 1.101) 5.160 6.535 ( 0.418 -0.725 1.085) 1.370 6.723 ( -1.016 1.760 -2.222) 3.011 6.869 ( -4.430 7.672 0.269) 8.863 7.319 ( -8.533 14.779 -4.056) 17.540 8.662 ( 16.686 -28.901 2.520) 33.467 10.798 ( -1.456 2.522 -0.239) 2.922 10.815 ( -0.208 0.361 0.960) 1.047 10.971 ( -4.085 7.076 -0.302) 8.176 11.011 ( -2.926 5.069 -2.628) 6.416 14.911 ( -0.302 0.524 -0.364) 0.706 ======================= Grid point 107 (22/55) ======================= q-point: (-0.25 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -11.659 12.685 2.230) 17.373 1.375 ( -14.388 11.998 0.794) 18.751 1.624 ( 2.320 -3.402 1.397) 4.348 1.979 ( -14.199 18.221 0.418) 23.104 2.087 ( 5.394 -3.350 -1.131) 6.449 2.207 ( 8.366 -4.397 -0.108) 9.451 2.248 ( 0.421 -8.469 -0.116) 8.481 2.348 ( 2.770 -11.616 -0.664) 11.960 2.585 ( -3.023 1.373 0.254) 3.330 2.621 ( -3.129 4.716 -0.109) 5.660 2.700 ( 0.549 -0.500 -2.481) 2.590 2.788 ( -1.077 4.372 0.891) 4.590 2.875 ( -2.788 2.440 0.965) 3.828 2.891 ( 2.646 3.307 0.199) 4.240 3.037 ( 1.126 1.872 1.067) 2.431 3.229 ( 3.075 -0.453 -0.165) 3.112 3.385 ( -0.347 -0.730 0.367) 0.888 4.393 ( 0.076 0.046 0.094) 0.130 5.961 ( 2.054 -1.824 0.232) 2.757 6.020 ( -2.124 -1.757 -0.014) 2.757 6.472 ( 5.505 0.644 -0.264) 5.549 6.743 ( -3.245 0.108 -0.293) 3.260 7.089 ( -11.151 -1.240 -1.092) 11.273 7.559 ( -1.081 11.988 -1.860) 12.179 8.007 ( 21.360 -22.003 1.221) 30.690 10.805 ( 0.957 0.671 0.879) 1.463 10.862 ( -2.795 0.552 -0.381) 2.874 11.094 ( -1.118 4.265 -1.401) 4.626 11.144 ( -6.552 4.256 -0.747) 7.848 14.923 ( -0.367 0.410 -0.031) 0.551 ======================= Grid point 116 (23/55) ======================= q-point: (-0.38 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -12.721 11.085 -0.007) 16.873 1.442 ( 10.198 -4.380 -0.092) 11.099 1.759 ( -14.327 3.895 0.416) 14.853 1.947 ( 4.801 -2.929 -1.047) 5.721 1.993 ( 3.473 -6.728 -1.057) 7.645 2.085 ( 2.515 -10.621 -0.785) 10.943 2.296 ( -3.669 2.685 -0.070) 4.547 2.310 ( -4.273 -3.831 0.644) 5.775 2.592 ( 3.629 3.394 0.021) 4.969 2.672 ( 0.751 -0.076 -1.771) 1.926 2.710 ( -0.074 3.056 -0.313) 3.073 2.773 ( -3.932 -1.232 0.502) 4.151 2.970 ( 0.925 4.266 1.493) 4.614 3.011 ( -0.804 8.580 0.666) 8.644 3.040 ( 1.293 3.818 1.214) 4.210 3.176 ( 3.153 2.250 -0.031) 3.874 3.374 ( 0.586 -0.262 0.494) 0.810 4.393 ( -0.019 -0.071 0.526) 0.531 5.917 ( -0.573 -3.376 0.044) 3.424 6.057 ( -0.889 1.874 -0.312) 2.098 6.389 ( 3.640 0.980 -1.804) 4.179 6.843 ( -11.916 -9.049 -0.062) 14.963 7.209 ( -3.574 -3.019 -0.943) 4.772 7.372 ( 12.026 -10.574 0.149) 16.014 7.767 ( 5.993 13.867 -1.081) 15.145 10.796 ( 0.608 0.433 0.896) 1.167 10.905 ( -2.012 -1.113 -0.544) 2.363 11.133 ( 0.886 3.069 -1.170) 3.402 11.272 ( -3.643 0.562 -0.777) 3.767 14.931 ( -0.151 0.171 0.204) 0.306 ======================= Grid point 117 (24/55) ======================= q-point: (-0.25 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -8.602 14.900 -0.307) 17.207 1.526 ( 2.525 -4.374 -0.197) 5.054 1.629 ( -5.472 9.478 0.117) 10.945 1.962 ( 4.017 -6.958 -3.097) 8.610 2.007 ( 7.397 -12.812 -0.892) 14.821 2.046 ( 3.992 -6.915 -0.456) 7.998 2.229 ( -0.487 0.843 2.014) 2.236 2.282 ( -3.653 6.327 0.547) 7.327 2.645 ( -1.123 1.945 -1.495) 2.698 2.696 ( 1.726 -2.990 0.229) 3.460 2.702 ( -0.353 0.611 -0.528) 0.882 2.732 ( -2.262 3.918 -0.377) 4.540 3.003 ( -2.987 5.174 1.309) 6.116 3.062 ( -0.405 0.701 1.856) 2.025 3.072 ( -5.105 8.841 0.568) 10.225 3.237 ( -0.707 1.225 0.155) 1.423 3.372 ( 0.409 -0.708 0.610) 1.020 4.390 ( 0.140 -0.243 0.839) 0.885 5.889 ( 1.880 -3.256 -0.185) 3.765 6.058 ( -2.295 3.976 -0.751) 4.652 6.467 ( 0.873 -1.512 -0.249) 1.764 6.637 ( 4.435 -7.682 -1.539) 9.003 7.153 ( -2.588 4.483 -0.604) 5.211 7.434 ( 9.080 -15.727 0.465) 18.166 7.908 ( -3.947 6.836 -1.186) 7.982 10.813 ( -0.121 0.210 0.683) 0.725 10.867 ( 0.012 -0.021 -0.275) 0.276 11.181 ( -1.509 2.613 -1.279) 3.277 11.217 ( -1.802 3.121 -0.965) 3.730 14.931 ( -0.163 0.282 0.198) 0.381 ======================= Grid point 124 (25/55) ======================= q-point: (-0.38 0.62 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 2.410 4.174 -1.118) 4.948 1.393 ( 0.839 1.453 -0.969) 1.938 1.787 ( -1.522 -2.636 -0.776) 3.141 1.817 ( -1.636 -2.834 -0.577) 3.323 1.878 ( -3.904 -6.762 -3.449) 8.536 1.961 ( 0.330 0.571 -0.275) 0.714 2.271 ( -0.546 -0.946 2.260) 2.510 2.294 ( -0.308 -0.533 1.856) 1.956 2.657 ( 1.161 2.011 -1.497) 2.763 2.669 ( 0.148 0.256 -3.120) 3.134 2.719 ( -1.555 -2.693 1.042) 3.280 2.789 ( 1.385 2.399 -0.239) 2.781 3.056 ( 1.711 2.963 2.027) 3.977 3.075 ( 0.448 0.777 1.822) 2.030 3.176 ( 2.466 4.272 0.611) 4.971 3.261 ( 2.671 4.627 0.428) 5.360 3.357 ( -1.066 -1.846 0.646) 2.227 4.387 ( -0.150 -0.259 1.160) 1.198 5.852 ( -1.105 -1.913 -0.502) 2.265 6.132 ( 2.428 4.206 -0.747) 4.914 6.411 ( 0.884 1.531 -1.575) 2.368 6.545 ( -7.538 -13.056 -0.826) 15.098 7.226 ( 0.342 0.592 0.386) 0.786 7.236 ( -1.070 -1.854 -0.451) 2.188 7.991 ( 3.428 5.937 -1.351) 6.988 10.815 ( 0.846 1.465 0.483) 1.760 10.866 ( -1.272 -2.203 -0.144) 2.548 11.203 ( 1.726 2.989 -1.191) 3.651 11.258 ( -0.906 -1.570 -1.079) 2.109 14.934 ( 0.038 0.065 0.294) 0.303 ======================= Grid point 146 (26/55) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 -0.000 7.571) 7.571 0.417 ( 0.000 0.000 7.571) 7.571 0.676 ( 0.000 0.000 12.011) 12.011 1.827 ( -0.000 0.000 4.108) 4.108 1.975 ( 0.000 -0.000 -1.687) 1.687 1.975 ( 0.000 0.000 -1.687) 1.687 2.406 ( 0.000 0.000 0.454) 0.454 2.406 ( -0.000 0.000 0.454) 0.454 2.501 ( 0.000 -0.000 3.556) 3.556 2.630 ( 0.000 -0.000 -1.675) 1.675 2.630 ( 0.000 -0.000 -1.675) 1.675 3.008 ( -0.000 0.000 -0.468) 0.468 3.029 ( 0.000 0.000 -1.066) 1.066 3.029 ( -0.000 -0.000 -1.066) 1.066 3.305 ( 0.000 -0.000 -1.334) 1.334 3.305 ( -0.000 0.000 -1.334) 1.334 3.332 ( 0.000 0.000 0.407) 0.407 4.363 ( -0.000 0.000 -1.507) 1.507 6.064 ( -0.000 0.000 0.756) 0.756 6.270 ( 0.000 -0.000 2.327) 2.327 6.270 ( 0.000 0.000 2.327) 2.327 6.450 ( -0.000 0.000 0.727) 0.727 6.777 ( 0.000 -0.000 3.147) 3.147 6.777 ( 0.000 0.000 3.147) 3.147 9.549 ( -0.000 0.000 0.524) 0.524 10.757 ( 0.000 -0.000 0.002) 0.002 10.757 ( -0.000 -0.000 0.002) 0.002 10.762 ( 0.000 -0.000 0.034) 0.034 10.762 ( 0.000 -0.000 0.034) 0.034 14.880 ( 0.000 0.000 -0.927) 0.927 ======================= Grid point 147 (27/55) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.152 0.994 11.178) 11.224 0.700 ( 17.267 12.379 4.337) 21.684 0.936 ( 27.718 13.843 2.839) 31.113 1.804 ( -1.856 -0.873 3.895) 4.402 2.055 ( 6.964 2.158 -1.455) 7.435 2.099 ( 6.912 4.612 -0.820) 8.350 2.401 ( -1.046 1.148 0.445) 1.615 2.428 ( 0.789 0.656 0.979) 1.418 2.503 ( 2.677 -0.736 1.069) 2.975 2.599 ( -2.003 -2.641 -1.446) 3.616 2.675 ( 2.868 2.603 -0.333) 3.887 2.873 ( -10.712 -4.378 -1.529) 11.672 2.936 ( -8.046 -2.129 -0.901) 8.371 3.000 ( 0.577 -3.602 -0.673) 3.710 3.222 ( -7.051 -2.780 -0.732) 7.615 3.312 ( -1.639 -1.007 0.125) 1.927 3.346 ( 2.702 0.450 -0.763) 2.844 4.365 ( 0.338 -0.069 -1.290) 1.336 6.026 ( -2.099 -1.363 0.809) 2.630 6.189 ( -4.197 -1.981 1.921) 5.023 6.499 ( 4.872 2.703 -4.114) 6.926 6.549 ( 5.626 3.316 0.951) 6.599 6.840 ( 9.355 4.573 -1.185) 10.480 6.935 ( 11.123 6.701 2.762) 13.276 9.209 ( -23.975 -13.617 2.517) 27.687 10.757 ( 1.307 0.693 0.009) 1.479 10.774 ( 3.194 -1.198 -0.272) 3.422 10.856 ( 5.888 3.084 -0.202) 6.650 10.884 ( 4.774 6.544 -1.433) 8.226 14.888 ( 0.647 0.384 -0.749) 1.062 ======================= Grid point 148 (28/55) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 6.127 5.252 7.089) 10.741 1.173 ( 18.477 12.167 2.279) 22.241 1.589 ( 25.097 13.107 0.426) 28.317 1.749 ( -3.053 -0.687 3.148) 4.439 2.144 ( -3.889 -2.205 -0.166) 4.474 2.218 ( 4.447 1.800 -1.023) 4.905 2.382 ( -2.703 0.452 0.285) 2.755 2.437 ( -5.342 -5.671 0.494) 7.806 2.532 ( 2.229 1.663 -0.834) 2.903 2.608 ( 7.799 2.334 -0.114) 8.142 2.654 ( -4.156 -3.252 -2.945) 6.043 2.748 ( -4.822 1.741 0.776) 5.185 2.800 ( 2.199 1.722 0.198) 2.800 2.968 ( -1.368 -3.095 -0.356) 3.402 3.024 ( -6.962 -4.942 0.312) 8.543 3.249 ( -3.213 -1.920 -0.235) 3.750 3.387 ( 1.201 -0.055 -0.192) 1.217 4.372 ( 0.653 -0.401 -0.789) 1.100 5.980 ( -1.558 -0.594 0.293) 1.693 6.112 ( -2.489 -0.981 1.388) 3.014 6.446 ( -4.709 -3.259 -1.459) 5.909 6.692 ( 6.078 3.507 1.158) 7.112 7.087 ( 8.803 2.605 -5.784) 10.851 7.234 ( 11.127 7.959 1.780) 13.795 8.515 ( -31.415 -17.704 2.121) 36.123 10.796 ( 1.748 0.006 0.729) 1.894 10.827 ( 2.726 0.964 -0.547) 2.943 10.998 ( 4.017 3.320 -1.607) 5.454 11.047 ( 6.955 5.563 -0.240) 8.909 14.909 ( 0.910 0.559 -0.323) 1.116 ======================= Grid point 149 (29/55) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 12.302 8.928 2.716) 15.441 1.523 ( 0.856 1.197 0.469) 1.544 1.714 ( 5.949 6.051 2.643) 8.888 2.012 ( -6.866 -3.686 -0.074) 7.793 2.080 ( 3.571 1.203 -0.784) 3.849 2.099 ( 5.128 3.335 -1.540) 6.308 2.278 ( -7.112 -2.707 0.710) 7.643 2.385 ( -0.317 -0.682 -2.160) 2.287 2.564 ( -3.779 -2.949 0.477) 4.817 2.625 ( 0.931 0.282 -0.874) 1.308 2.686 ( 6.212 2.009 -1.153) 6.630 2.772 ( -3.349 -0.604 0.702) 3.475 2.848 ( 6.352 2.383 0.902) 6.844 2.950 ( -0.710 -1.350 -0.842) 1.742 2.984 ( 5.002 1.492 1.887) 5.551 3.168 ( -2.992 -1.904 -0.385) 3.568 3.384 ( -0.630 -1.206 0.159) 1.370 4.380 ( 0.770 -0.733 -0.294) 1.103 5.960 ( -0.395 0.070 0.128) 0.421 6.071 ( -1.443 -0.341 0.664) 1.624 6.336 ( -3.324 -2.205 -2.397) 4.653 6.864 ( 8.696 5.024 1.191) 10.113 7.205 ( 3.833 -0.848 -5.865) 7.058 7.457 ( 4.314 3.707 0.493) 5.710 7.777 ( -26.786 -14.443 2.065) 30.502 10.812 ( 0.399 -0.363 1.235) 1.348 10.888 ( 2.122 1.297 -0.795) 2.612 11.071 ( 1.216 1.793 -1.320) 2.536 11.223 ( 5.548 3.944 -0.417) 6.820 14.929 ( 0.629 0.419 0.102) 0.763 ======================= Grid point 150 (30/55) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.604 1.046 0.621) 1.359 1.345 ( -0.856 1.483 0.591) 1.812 1.885 ( 0.592 -1.026 -0.664) 1.358 1.984 ( -1.093 1.894 0.697) 2.295 1.996 ( -1.394 2.415 1.777) 3.306 2.132 ( -0.840 1.454 -0.533) 1.762 2.302 ( 1.474 -2.553 -2.492) 3.860 2.346 ( -1.116 1.934 -2.077) 3.050 2.479 ( 2.051 -3.553 1.095) 4.247 2.659 ( 0.036 -0.062 -0.227) 0.238 2.730 ( -1.885 3.264 0.657) 3.826 2.806 ( 0.912 -1.579 -0.776) 1.981 2.886 ( 2.725 -4.719 -0.829) 5.512 2.951 ( -0.321 0.555 0.655) 0.916 3.054 ( -0.086 0.148 2.040) 2.048 3.124 ( 0.060 -0.104 -0.308) 0.330 3.364 ( 0.411 -0.712 0.232) 0.854 4.383 ( 0.571 -0.990 -0.094) 1.146 5.960 ( -0.106 0.184 0.395) 0.448 6.053 ( -0.142 0.246 0.031) 0.286 6.292 ( -0.032 0.056 -3.030) 3.031 7.129 ( -0.079 0.137 0.407) 0.436 7.211 ( 0.187 -0.325 1.307) 1.359 7.232 ( 1.380 -2.389 -6.027) 6.629 7.582 ( -1.083 1.875 1.599) 2.692 10.812 ( 0.139 -0.241 1.361) 1.389 10.917 ( -0.055 0.096 -0.856) 0.863 11.089 ( -0.414 0.716 -1.177) 1.439 11.300 ( -0.294 0.509 -0.539) 0.797 14.938 ( -0.028 0.049 0.277) 0.282 ======================= Grid point 156 (31/55) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 3.079 5.333 7.725) 9.879 1.041 ( 10.459 18.115 2.413) 21.056 1.421 ( 15.634 27.079 1.262) 31.293 1.773 ( -1.081 -1.872 3.429) 4.053 2.140 ( 2.617 4.533 -0.922) 5.315 2.186 ( 0.198 0.342 -0.503) 0.640 2.405 ( -0.894 -1.548 0.186) 1.797 2.470 ( 0.819 1.418 0.965) 1.901 2.517 ( -2.543 -4.404 -0.593) 5.120 2.530 ( 2.252 3.901 0.170) 4.508 2.688 ( -2.834 -4.909 -0.448) 5.686 2.785 ( 1.580 2.736 -0.533) 3.204 2.805 ( -3.474 -6.018 -2.438) 7.364 2.975 ( 0.050 0.086 0.545) 0.554 3.086 ( -5.647 -9.780 -0.246) 11.296 3.282 ( -1.258 -2.179 -0.090) 2.518 3.356 ( 0.390 0.676 -0.173) 0.799 4.363 ( -0.093 -0.161 -0.849) 0.869 6.004 ( -0.356 -0.616 0.305) 0.775 6.095 ( -2.837 -4.913 1.419) 5.848 6.561 ( -0.542 -0.939 1.333) 1.719 6.646 ( 1.731 2.998 -3.830) 5.163 6.856 ( 3.245 5.621 0.169) 6.492 7.262 ( 9.313 16.131 -1.299) 18.672 8.723 ( -17.208 -29.806 2.246) 34.490 10.778 ( 0.693 1.200 0.422) 1.449 10.797 ( 1.481 2.565 -0.245) 2.972 10.972 ( 4.134 7.160 -0.294) 8.273 11.022 ( 3.350 5.803 -1.790) 6.935 14.903 ( 0.535 0.927 -0.450) 1.162 ======================= Grid point 157 (32/55) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 8.239 11.235 3.422) 14.347 1.420 ( 12.581 10.646 1.125) 16.520 1.724 ( -2.461 -1.626 2.167) 3.660 1.949 ( 13.544 17.812 -0.140) 22.377 2.088 ( -5.704 -3.452 -1.239) 6.781 2.186 ( -3.489 -3.906 -0.540) 5.265 2.270 ( -3.260 -7.973 0.068) 8.614 2.332 ( -3.122 -10.079 0.045) 10.551 2.539 ( 4.268 1.765 0.192) 4.623 2.602 ( 3.407 2.695 -0.672) 4.396 2.697 ( -4.226 -1.737 -2.920) 5.422 2.794 ( 1.560 3.880 1.016) 4.303 2.860 ( -1.612 1.084 -0.218) 1.955 2.915 ( 2.612 2.110 0.978) 3.498 2.987 ( 0.223 2.769 1.034) 2.964 3.219 ( -3.351 -0.885 -0.276) 3.477 3.366 ( 0.769 -1.408 0.182) 1.615 4.359 ( 0.293 -0.797 -0.218) 0.877 5.976 ( -2.454 -1.188 0.228) 2.736 6.036 ( 1.910 -3.088 0.214) 3.637 6.457 ( -8.372 1.805 -0.774) 8.599 6.718 ( 7.110 -3.775 -0.859) 8.096 7.022 ( 8.058 0.353 -1.835) 8.272 7.524 ( 2.111 10.511 -1.199) 10.788 8.060 ( -21.390 -21.266 1.573) 30.203 10.801 ( 0.602 0.486 0.837) 1.140 10.856 ( 2.267 1.316 -0.450) 2.659 11.097 ( 0.622 5.492 -1.212) 5.658 11.155 ( 6.069 4.138 -0.712) 7.380 14.924 ( 0.616 0.783 -0.027) 0.997 ======================= Grid point 158 (33/55) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 10.129 11.390 0.792) 15.263 1.496 ( -10.154 -1.959 -0.080) 10.341 1.801 ( 10.378 0.968 0.882) 10.460 1.937 ( -3.290 -4.143 -0.826) 5.355 2.044 ( -0.524 -2.341 -1.012) 2.604 2.130 ( -4.210 -8.460 0.143) 9.451 2.234 ( 3.715 0.446 -0.027) 3.742 2.319 ( 4.625 0.863 -0.684) 4.754 2.520 ( -6.393 -0.300 0.111) 6.401 2.669 ( 2.012 2.896 -0.865) 3.631 2.689 ( 3.437 -1.146 -1.033) 3.767 2.731 ( 1.753 -4.833 -0.521) 5.167 2.922 ( -3.227 5.157 1.175) 6.195 3.018 ( 0.351 8.094 0.353) 8.109 3.067 ( 1.849 3.677 1.513) 4.385 3.159 ( -2.835 1.270 -0.150) 3.110 3.353 ( -0.112 -1.423 0.309) 1.460 4.358 ( 0.694 -1.268 0.227) 1.464 5.927 ( 0.478 -3.539 0.038) 3.571 6.062 ( 0.873 1.533 -0.291) 1.788 6.345 ( -4.829 1.446 -2.290) 5.537 6.822 ( 12.294 -11.707 -0.972) 17.004 7.140 ( 5.164 1.192 -1.716) 5.570 7.360 ( -13.105 -11.783 0.227) 17.625 7.789 ( -6.179 11.795 -0.268) 13.318 10.810 ( -0.014 0.321 1.077) 1.124 10.898 ( 1.586 -0.474 -0.585) 1.755 11.135 ( -1.402 3.880 -1.165) 4.287 11.277 ( 3.288 0.987 -0.734) 3.511 14.938 ( 0.206 0.407 0.271) 0.531 ======================= Grid point 165 (34/55) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 7.831 13.564 0.865) 15.686 1.583 ( 0.619 1.071 0.053) 1.238 1.699 ( 1.120 1.940 0.678) 2.340 1.946 ( -5.255 -9.103 -2.798) 10.877 2.031 ( -4.666 -8.081 -0.802) 9.366 2.119 ( -3.179 -5.506 -0.194) 6.361 2.186 ( 0.902 1.562 2.370) 2.978 2.286 ( 4.700 8.140 -0.197) 9.402 2.605 ( 1.459 2.528 0.764) 3.017 2.632 ( -4.160 -7.205 0.142) 8.320 2.655 ( -1.347 -2.333 -3.793) 4.652 2.688 ( 2.359 4.086 -0.707) 4.770 3.025 ( 3.456 5.986 0.880) 6.967 3.034 ( 1.246 2.158 1.754) 3.048 3.062 ( 4.523 7.834 0.573) 9.064 3.210 ( 0.125 0.217 -0.128) 0.281 3.339 ( -0.762 -1.319 0.300) 1.553 4.342 ( -0.405 -0.701 0.429) 0.916 5.900 ( -2.111 -3.656 -0.117) 4.223 6.059 ( 2.016 3.493 -0.744) 4.101 6.465 ( -1.294 -2.241 -0.343) 2.610 6.572 ( -3.891 -6.739 -2.542) 8.186 7.096 ( 2.554 4.423 -1.120) 5.229 7.420 ( -8.769 -15.189 0.263) 17.541 7.921 ( 2.841 4.921 -0.654) 5.720 10.816 ( 0.515 0.893 0.720) 1.257 10.872 ( 0.131 0.227 -0.195) 0.327 11.195 ( 1.442 2.498 -1.116) 3.093 11.226 ( 1.913 3.314 -0.889) 3.928 14.939 ( 0.316 0.548 0.271) 0.688 ======================= Grid point 166 (35/55) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -2.942 5.096 -0.130) 5.886 1.482 ( -0.760 1.316 -0.272) 1.543 1.793 ( 2.437 -4.221 -0.668) 4.920 1.797 ( 1.215 -2.105 -0.743) 2.542 1.940 ( 3.309 -5.732 -2.903) 7.227 2.054 ( -0.196 0.339 0.434) 0.585 2.246 ( -0.833 1.442 2.321) 2.856 2.320 ( 0.885 -1.533 1.976) 2.653 2.560 ( -1.652 2.861 -2.621) 4.217 2.629 ( 1.596 -2.764 -3.533) 4.761 2.639 ( 1.603 -2.777 0.917) 3.335 2.743 ( -1.177 2.038 -0.632) 2.437 3.044 ( -2.850 4.936 1.759) 5.965 3.105 ( 0.160 -0.277 1.656) 1.687 3.153 ( -2.031 3.517 0.104) 4.062 3.223 ( -2.299 3.982 0.058) 4.598 3.316 ( 1.344 -2.327 0.247) 2.698 4.334 ( 0.407 -0.705 0.721) 1.088 5.858 ( 1.157 -2.003 -0.456) 2.358 6.126 ( -1.968 3.409 -0.895) 4.037 6.378 ( -1.314 2.275 -1.944) 3.268 6.521 ( 7.225 -12.514 -1.287) 14.508 7.183 ( 0.625 -1.084 -0.946) 1.568 7.203 ( 0.446 -0.772 0.176) 0.909 7.988 ( -3.110 5.387 -1.124) 6.321 10.829 ( -0.793 1.373 0.641) 1.710 10.872 ( 0.943 -1.633 -0.051) 1.887 11.214 ( -1.823 3.158 -1.084) 3.805 11.270 ( 0.839 -1.454 -0.977) 1.942 14.945 ( -0.095 0.165 0.395) 0.439 ======================= Grid point 171 (36/55) ======================= q-point: (-0.12 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -2.296 3.976 9.064) 10.161 1.008 ( -10.461 18.120 2.795) 21.109 1.451 ( -15.717 27.223 0.764) 31.443 1.756 ( 1.880 -3.256 3.505) 5.140 2.175 ( -3.112 5.390 -1.111) 6.323 2.175 ( 0.473 -0.820 -0.242) 0.977 2.367 ( 1.673 -2.897 0.345) 3.363 2.479 ( -3.663 6.344 0.692) 7.358 2.565 ( 1.385 -2.399 -0.614) 2.838 2.588 ( -0.418 0.724 -0.387) 0.921 2.661 ( 3.119 -5.402 -0.688) 6.275 2.717 ( 3.836 -6.645 -1.552) 7.828 2.786 ( -1.229 2.129 -0.327) 2.480 3.037 ( -0.541 0.938 -0.234) 1.108 3.079 ( 5.082 -8.803 -0.101) 10.165 3.280 ( 1.239 -2.146 -0.087) 2.479 3.375 ( -0.507 0.878 -0.478) 1.121 4.377 ( -0.355 0.615 -1.002) 1.229 5.999 ( 0.637 -1.104 0.367) 1.327 6.087 ( 2.882 -4.991 1.497) 5.954 6.561 ( 0.545 -0.944 1.325) 1.716 6.657 ( -2.193 3.798 -3.891) 5.862 6.872 ( -3.537 6.127 0.018) 7.075 7.260 ( -9.264 16.046 -1.387) 18.580 8.714 ( 17.420 -30.173 2.390) 34.923 10.793 ( -1.382 2.394 -0.212) 2.773 10.826 ( -0.419 0.725 -0.005) 0.838 10.965 ( -3.915 6.781 -0.221) 7.834 10.968 ( -3.441 5.959 -1.264) 6.996 14.903 ( -0.515 0.892 -0.444) 1.122 ======================= Grid point 180 (37/55) ======================= q-point: (-0.25 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -8.962 9.390 4.600) 13.772 1.399 ( -13.685 11.006 1.409) 17.618 1.668 ( 3.137 -4.448 2.664) 6.059 1.977 ( -12.928 16.832 -0.543) 21.231 2.068 ( 4.338 -3.929 -0.704) 5.895 2.194 ( 9.761 -6.340 -0.821) 11.668 2.259 ( -0.755 -5.436 0.858) 5.555 2.327 ( 3.355 -11.422 -1.111) 11.956 2.585 ( -1.765 1.175 -0.018) 2.121 2.614 ( -2.680 3.603 -0.694) 4.544 2.652 ( -1.052 0.330 -2.132) 2.400 2.800 ( -1.741 4.749 0.400) 5.074 2.885 ( 2.771 2.026 -0.636) 3.491 2.908 ( -3.723 3.737 1.842) 5.587 3.049 ( 1.332 2.758 0.070) 3.064 3.223 ( 3.122 -0.417 -0.334) 3.167 3.388 ( -0.502 -0.507 -0.098) 0.720 4.388 ( -0.190 0.617 -0.553) 0.850 5.967 ( 2.231 -1.306 0.285) 2.601 6.024 ( -1.894 -3.619 0.363) 4.101 6.462 ( 8.168 1.458 -0.718) 8.328 6.729 ( -6.209 -2.623 -1.037) 6.820 7.053 ( -8.815 0.448 -2.235) 9.105 7.524 ( -1.995 11.985 -1.265) 12.215 8.041 ( 21.668 -22.689 1.884) 31.430 10.823 ( 0.512 0.638 0.739) 1.102 10.853 ( -2.339 0.731 -0.443) 2.490 11.067 ( -1.154 4.670 -1.110) 4.937 11.132 ( -6.761 3.855 -0.379) 7.792 14.922 ( -0.617 0.714 -0.013) 0.944 ======================= Grid point 189 (38/55) ======================= q-point: (-0.38 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -11.585 9.669 1.560) 15.170 1.450 ( 10.256 -4.598 0.733) 11.263 1.776 ( -13.726 1.970 1.169) 13.916 1.934 ( 6.077 -3.645 -0.466) 7.101 1.964 ( -0.785 -6.677 -1.173) 6.825 2.087 ( 4.326 -11.409 0.818) 12.229 2.290 ( -4.044 5.641 -0.837) 6.991 2.315 ( -2.745 -2.089 -0.072) 3.450 2.575 ( 2.761 1.711 -1.379) 3.529 2.648 ( 1.133 -2.700 -0.636) 2.997 2.699 ( -0.492 3.316 -0.758) 3.437 2.770 ( -3.704 -0.478 -0.666) 3.794 2.990 ( 1.827 4.727 0.379) 5.082 3.024 ( -0.307 9.393 0.468) 9.410 3.070 ( -0.205 3.511 1.546) 3.842 3.173 ( 3.219 2.508 -0.322) 4.093 3.380 ( 0.576 -0.239 0.021) 0.624 4.396 ( 0.011 0.404 -0.226) 0.463 5.919 ( -0.672 -3.903 0.129) 3.962 6.052 ( -1.278 1.297 -0.202) 1.832 6.345 ( 5.115 1.188 -2.285) 5.727 6.832 ( -12.200 -11.163 -1.056) 16.570 7.174 ( -4.631 0.619 -2.211) 5.169 7.374 ( 13.169 -11.065 0.061) 17.201 7.757 ( 6.002 12.217 0.176) 13.613 10.817 ( 0.340 0.148 1.103) 1.164 10.893 ( -1.707 -0.725 -0.567) 1.939 11.110 ( 0.834 3.182 -1.002) 3.439 11.258 ( -3.728 0.272 -0.510) 3.773 14.937 ( -0.238 0.325 0.292) 0.497 ======================= Grid point 190 (39/55) ======================= q-point: (-0.25 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -7.555 13.085 2.098) 15.255 1.538 ( 2.766 -4.790 1.192) 5.658 1.641 ( -4.575 7.924 1.087) 9.214 1.900 ( 4.843 -8.388 -2.659) 10.044 1.996 ( 6.936 -12.014 -0.199) 13.874 2.050 ( 3.797 -6.576 0.847) 7.640 2.261 ( -0.964 1.670 0.973) 2.160 2.286 ( -4.354 7.541 -0.205) 8.711 2.595 ( -0.010 0.017 -2.532) 2.532 2.688 ( 3.484 -6.034 -0.846) 7.019 2.698 ( -1.436 2.487 -0.466) 2.910 2.716 ( -2.636 4.567 -1.014) 5.370 3.037 ( -3.235 5.603 1.693) 6.688 3.078 ( -5.155 8.930 -0.016) 10.311 3.090 ( -0.717 1.243 0.772) 1.630 3.235 ( -0.839 1.453 -0.385) 1.722 3.377 ( 0.402 -0.696 -0.123) 0.814 4.397 ( -0.118 0.205 -0.223) 0.325 5.888 ( 2.230 -3.862 0.016) 4.459 6.043 ( -2.080 3.603 -0.618) 4.206 6.461 ( 1.362 -2.359 -0.265) 2.737 6.591 ( 4.354 -7.542 -2.788) 9.144 7.130 ( -2.666 4.617 -1.497) 5.538 7.440 ( 8.774 -15.198 0.060) 17.549 7.891 ( -3.314 5.740 -0.328) 6.636 10.828 ( -0.034 0.059 0.679) 0.682 10.863 ( -0.115 0.199 -0.106) 0.253 11.158 ( -1.590 2.755 -0.812) 3.283 11.200 ( -1.698 2.941 -0.620) 3.452 14.936 ( -0.289 0.501 0.301) 0.652 ======================= Grid point 197 (40/55) ======================= q-point: (-0.38 0.62 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 2.335 4.044 0.880) 4.751 1.396 ( 0.572 0.991 1.145) 1.619 1.765 ( -1.680 -2.910 -1.174) 3.559 1.804 ( -1.565 -2.710 -0.708) 3.209 1.833 ( -4.341 -7.518 -0.858) 8.724 1.972 ( 0.250 0.432 1.293) 1.386 2.307 ( -0.025 -0.043 1.066) 1.068 2.328 ( 0.049 0.084 1.286) 1.290 2.605 ( -0.219 -0.380 -2.934) 2.966 2.608 ( 0.393 0.682 -2.821) 2.929 2.730 ( -1.158 -2.006 -0.098) 2.318 2.776 ( 1.299 2.250 -0.999) 2.784 3.089 ( 1.983 3.435 1.100) 4.116 3.114 ( 0.451 0.782 1.700) 1.925 3.183 ( 2.396 4.150 -0.011) 4.792 3.262 ( 2.777 4.810 -0.310) 5.563 3.361 ( -1.106 -1.915 -0.213) 2.222 4.399 ( -0.006 -0.010 -0.064) 0.065 5.844 ( -1.283 -2.222 -0.307) 2.583 6.115 ( 2.068 3.583 -0.838) 4.221 6.374 ( 1.271 2.201 -1.909) 3.178 6.523 ( -7.621 -13.199 -1.296) 15.296 7.217 ( -0.634 -1.099 -1.339) 1.845 7.229 ( -0.152 -0.263 -0.104) 0.321 7.967 ( 3.305 5.725 -0.893) 6.671 10.828 ( 0.565 0.978 0.698) 1.328 10.864 ( -0.954 -1.652 0.025) 1.908 11.181 ( 1.768 3.062 -0.797) 3.625 11.239 ( -0.999 -1.730 -0.665) 2.106 14.942 ( 0.076 0.132 0.431) 0.457 ======================= Grid point 219 (41/55) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 2.757) 2.757 0.522 ( 0.000 -0.000 2.757) 2.757 0.842 ( 0.000 0.000 4.267) 4.267 1.891 ( -0.000 0.000 1.809) 1.809 1.948 ( 0.000 0.000 -0.792) 0.792 1.948 ( 0.000 0.000 -0.792) 0.792 2.413 ( 0.000 -0.000 0.191) 0.191 2.413 ( 0.000 -0.000 0.191) 0.191 2.557 ( 0.000 0.000 1.618) 1.618 2.605 ( -0.000 -0.000 -0.725) 0.725 2.605 ( 0.000 -0.000 -0.725) 0.725 3.000 ( -0.000 0.000 -0.235) 0.235 3.013 ( 0.000 0.000 -0.459) 0.459 3.013 ( 0.000 0.000 -0.459) 0.459 3.284 ( 0.000 0.000 -0.612) 0.612 3.284 ( 0.000 0.000 -0.612) 0.612 3.338 ( 0.000 0.000 0.178) 0.178 4.339 ( -0.000 0.000 -0.705) 0.705 6.076 ( -0.000 0.000 0.334) 0.334 6.306 ( 0.000 -0.000 1.027) 1.027 6.306 ( 0.000 0.000 1.027) 1.027 6.461 ( 0.000 0.000 0.323) 0.323 6.826 ( -0.000 -0.000 1.385) 1.385 6.826 ( 0.000 -0.000 1.385) 1.385 9.557 ( 0.000 0.000 0.236) 0.236 10.757 ( 0.000 0.000 -0.000) 0.000 10.757 ( 0.000 -0.000 -0.000) 0.000 10.763 ( 0.000 0.000 0.018) 0.018 10.763 ( 0.000 0.000 0.018) 0.018 14.866 ( 0.000 0.000 -0.415) 0.415 ======================= Grid point 220 (42/55) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 15.885 10.217 1.855) 18.978 0.792 ( -1.233 -0.678 5.054) 5.247 0.966 ( 25.749 14.106 0.199) 29.360 1.864 ( -2.115 -1.123 1.697) 2.935 2.032 ( 6.757 3.030 -0.652) 7.434 2.084 ( 8.010 5.007 -0.479) 9.458 2.411 ( -0.716 0.477 0.362) 0.933 2.446 ( 2.272 1.077 0.589) 2.582 2.508 ( -0.762 -1.076 -0.210) 1.335 2.576 ( -2.135 -1.872 -0.719) 2.929 2.677 ( 4.133 2.586 0.273) 4.883 2.851 ( -11.317 -5.811 -0.604) 12.736 2.923 ( -6.986 -2.415 -0.281) 7.397 2.989 ( -0.165 -2.192 -0.386) 2.232 3.211 ( -6.069 -2.961 -0.326) 6.761 3.313 ( -1.576 -1.006 -0.008) 1.869 3.334 ( 2.537 1.078 -0.310) 2.774 4.345 ( 0.538 0.194 -0.594) 0.824 6.039 ( -2.390 -1.437 0.341) 2.810 6.218 ( -4.402 -2.342 0.831) 5.055 6.446 ( 5.375 3.038 -1.215) 6.292 6.564 ( 5.775 3.332 0.424) 6.680 6.841 ( 3.699 1.829 0.382) 4.144 6.978 ( 10.737 6.307 1.233) 12.513 9.241 ( -23.311 -13.379 0.757) 26.888 10.757 ( 1.323 0.850 -0.019) 1.573 10.771 ( 2.585 0.129 -0.072) 2.590 10.851 ( 5.023 3.066 -0.195) 5.888 10.870 ( 5.668 4.533 -0.226) 7.262 14.877 ( 0.863 0.503 -0.335) 1.054 ======================= Grid point 221 (43/55) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.720 2.669 3.099) 5.529 1.208 ( 17.947 11.020 1.007) 21.084 1.592 ( 23.934 13.230 -0.039) 27.347 1.796 ( -3.718 -1.622 1.276) 4.252 2.143 ( -3.777 -2.258 0.059) 4.401 2.200 ( 4.644 2.286 -0.594) 5.210 2.391 ( -2.337 -0.157 0.435) 2.382 2.441 ( -8.884 -6.373 -0.017) 10.933 2.524 ( 3.194 1.597 0.006) 3.571 2.597 ( 7.043 4.299 -0.612) 8.274 2.608 ( -3.372 -2.649 -1.347) 4.495 2.762 ( -3.533 -0.380 0.404) 3.576 2.806 ( 3.090 1.940 0.290) 3.660 2.962 ( -0.636 -1.547 -0.212) 1.686 3.029 ( -7.226 -4.565 0.149) 8.549 3.245 ( -3.429 -1.999 -0.116) 3.971 3.384 ( 1.320 0.455 -0.110) 1.400 4.360 ( 0.826 0.137 -0.355) 0.909 5.985 ( -1.788 -0.897 0.118) 2.004 6.133 ( -2.744 -1.374 0.604) 3.128 6.421 ( -4.843 -3.059 -0.769) 5.780 6.709 ( 6.146 3.563 0.476) 7.120 7.006 ( 7.161 3.396 -2.086) 8.195 7.263 ( 10.971 6.660 0.837) 12.861 8.546 ( -31.598 -18.065 0.831) 36.407 10.808 ( 2.379 1.205 0.358) 2.691 10.819 ( 2.025 0.542 -0.203) 2.106 10.974 ( 4.008 2.997 -0.696) 5.053 11.043 ( 7.486 4.846 -0.103) 8.918 14.904 ( 1.219 0.719 -0.145) 1.423 ======================= Grid point 222 (44/55) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 10.705 6.883 1.335) 12.797 1.527 ( -0.042 0.279 0.051) 0.287 1.756 ( 6.524 4.990 1.245) 8.307 2.023 ( -7.962 -5.378 1.147) 9.676 2.058 ( -4.969 -1.846 -1.495) 5.507 2.067 ( 13.277 7.392 -0.958) 15.226 2.293 ( -6.523 -3.186 0.586) 7.283 2.350 ( -0.975 -0.779 -1.107) 1.668 2.579 ( -3.634 -2.128 0.886) 4.304 2.604 ( 1.946 0.619 -1.043) 2.293 2.671 ( 6.447 2.950 -0.369) 7.100 2.782 ( -3.230 -0.972 0.304) 3.387 2.866 ( 6.228 3.289 0.678) 7.076 2.930 ( -1.338 -2.063 -0.802) 2.587 3.014 ( 4.934 2.596 0.885) 5.645 3.162 ( -3.030 -1.816 -0.183) 3.538 3.386 ( -0.683 -0.763 0.067) 1.027 4.375 ( 0.727 -0.092 -0.126) 0.744 5.961 ( -0.234 0.002 0.010) 0.235 6.081 ( -1.870 -0.851 0.303) 2.077 6.298 ( -4.065 -2.495 -1.099) 4.895 6.881 ( 8.551 5.000 0.460) 9.916 7.114 ( 2.748 0.474 -2.583) 3.801 7.465 ( 3.381 2.229 0.246) 4.057 7.810 ( -25.600 -14.369 0.953) 29.372 10.833 ( 0.410 -0.103 0.675) 0.796 10.875 ( 2.104 1.271 -0.379) 2.487 11.049 ( 1.607 1.476 -0.659) 2.279 11.217 ( 5.588 3.545 -0.190) 6.620 14.931 ( 0.855 0.518 0.044) 1.000 ======================= Grid point 223 (45/55) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.259 0.449 0.460) 0.693 1.350 ( -0.339 0.587 0.019) 0.678 1.875 ( 0.203 -0.352 -0.307) 0.509 1.994 ( -0.605 1.047 0.226) 1.230 2.024 ( -0.624 1.080 0.841) 1.504 2.129 ( -0.343 0.594 0.130) 0.698 2.262 ( 0.684 -1.185 -1.172) 1.801 2.310 ( -0.150 0.260 -1.138) 1.177 2.497 ( 0.618 -1.071 0.582) 1.366 2.655 ( 0.057 -0.099 -0.107) 0.157 2.741 ( -1.088 1.885 0.358) 2.205 2.794 ( 0.365 -0.633 -0.353) 0.812 2.871 ( 1.409 -2.440 -0.482) 2.858 2.961 ( -0.087 0.151 0.251) 0.306 3.086 ( 0.075 -0.131 0.974) 0.986 3.119 ( -0.036 0.063 -0.226) 0.237 3.368 ( 0.183 -0.316 0.122) 0.385 4.382 ( 0.248 -0.429 -0.037) 0.497 5.965 ( -0.044 0.077 0.129) 0.156 6.054 ( -0.064 0.111 0.007) 0.128 6.245 ( -0.018 0.032 -1.365) 1.365 7.132 ( -2.312 4.004 -0.089) 4.624 7.138 ( 2.777 -4.810 -2.621) 6.142 7.231 ( 0.084 -0.145 0.607) 0.629 7.610 ( -0.370 0.642 0.866) 1.140 10.835 ( 0.083 -0.143 0.694) 0.713 10.904 ( -0.028 0.048 -0.368) 0.372 11.070 ( -0.205 0.355 -0.606) 0.731 11.291 ( -0.127 0.221 -0.241) 0.351 14.942 ( -0.012 0.021 0.122) 0.124 ======================= Grid point 229 (46/55) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 1.251 2.167 3.098) 3.982 1.071 ( 9.822 17.013 0.444) 19.650 1.441 ( 15.116 26.182 0.769) 30.242 1.821 ( -1.626 -2.816 1.062) 3.421 2.133 ( 3.050 5.282 0.277) 6.106 2.176 ( -0.283 -0.490 -0.419) 0.704 2.401 ( -1.284 -2.225 -0.616) 2.642 2.497 ( 1.699 2.944 1.157) 3.590 2.517 ( -1.538 -2.664 0.668) 3.148 2.525 ( 1.013 1.755 0.084) 2.028 2.675 ( -3.248 -5.625 -0.842) 6.549 2.751 ( -4.037 -6.992 -2.598) 8.481 2.783 ( 2.484 4.302 0.171) 4.971 2.996 ( 0.451 0.781 1.349) 1.623 3.081 ( -5.183 -8.978 -0.178) 10.368 3.280 ( -1.382 -2.394 -0.086) 2.766 3.356 ( 0.628 1.088 0.198) 1.271 4.352 ( 0.252 0.437 -0.141) 0.524 6.008 ( -0.671 -1.163 0.055) 1.344 6.115 ( -3.132 -5.425 0.474) 6.283 6.581 ( -0.622 -1.077 0.606) 1.383 6.588 ( 2.412 4.178 -1.535) 5.063 6.862 ( 2.557 4.429 0.380) 5.128 7.254 ( 8.727 15.115 0.020) 17.454 8.753 ( -17.437 -30.202 0.697) 34.882 10.792 ( 1.404 2.432 -0.176) 2.813 10.793 ( 0.863 1.495 0.983) 1.986 10.966 ( 3.954 6.849 -0.257) 7.912 10.988 ( 3.404 5.897 -1.549) 6.983 14.896 ( 0.702 1.215 -0.212) 1.419 ======================= Grid point 230 (47/55) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 6.616 8.545 1.032) 10.856 1.433 ( 12.132 9.834 0.099) 15.617 1.744 ( -3.196 -3.136 -0.240) 4.484 1.950 ( 12.645 17.222 0.302) 21.368 2.066 ( -4.379 -5.562 -0.805) 7.124 2.180 ( -5.989 -3.438 -0.011) 6.906 2.271 ( -1.675 -6.268 0.065) 6.489 2.327 ( -3.929 -10.509 -0.549) 11.233 2.557 ( 3.712 2.988 1.455) 4.982 2.594 ( 3.422 3.132 -0.089) 4.640 2.641 ( -2.373 -2.957 -2.245) 4.406 2.808 ( 1.133 3.137 0.315) 3.350 2.858 ( -0.288 2.238 0.191) 2.265 2.933 ( 2.082 2.619 0.706) 3.420 3.015 ( -0.123 3.325 1.472) 3.639 3.215 ( -3.337 -0.772 -0.064) 3.426 3.373 ( 0.826 -1.016 0.441) 1.382 4.362 ( 0.496 -0.026 0.422) 0.652 5.977 ( -2.458 -0.833 -0.131) 2.598 6.037 ( 1.559 -4.625 -0.075) 4.881 6.444 ( -10.008 2.372 -0.335) 10.291 6.704 ( 8.966 -5.767 -0.339) 10.666 7.000 ( 6.231 2.040 -0.238) 6.561 7.511 ( 2.476 10.212 -0.267) 10.511 8.081 ( -21.535 -22.022 0.387) 30.804 10.819 ( 0.782 0.346 0.910) 1.249 10.847 ( 2.022 1.462 -0.313) 2.514 11.071 ( 0.417 5.529 -1.162) 5.666 11.140 ( 6.509 3.833 -0.687) 7.585 14.923 ( 0.816 1.012 -0.038) 1.300 ======================= Grid point 231 (48/55) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 9.520 9.990 -0.299) 13.803 1.485 ( -10.167 -2.568 -0.857) 10.521 1.810 ( 10.068 -0.571 -0.015) 10.085 1.922 ( -2.543 -5.038 -0.584) 5.674 2.008 ( 0.450 -3.168 -2.133) 3.845 2.127 ( -4.484 -9.436 -0.561) 10.463 2.245 ( 2.820 4.235 0.869) 5.162 2.306 ( 3.079 1.195 -0.311) 3.317 2.534 ( -4.991 -1.082 0.925) 5.190 2.650 ( 2.807 -1.325 -0.914) 3.236 2.676 ( 1.143 0.969 -0.066) 1.500 2.732 ( 3.114 -2.965 0.622) 4.345 2.953 ( -3.258 5.615 1.720) 6.715 3.025 ( 0.282 8.415 0.332) 8.427 3.091 ( 1.869 3.473 0.774) 4.019 3.160 ( -2.851 1.758 0.162) 3.353 3.363 ( -0.170 -1.163 0.640) 1.338 4.368 ( 0.520 -0.522 0.779) 1.072 5.925 ( 0.550 -3.982 -0.164) 4.023 6.055 ( 1.267 1.011 -0.359) 1.660 6.309 ( -5.925 1.557 -1.021) 6.210 6.803 ( 11.913 -12.836 -0.553) 17.521 7.120 ( 5.256 3.323 -0.134) 6.220 7.367 ( -13.039 -11.500 0.386) 17.390 7.783 ( -6.093 10.282 -0.432) 11.960 10.829 ( 0.180 0.002 0.715) 0.737 10.888 ( 1.386 -0.212 -0.345) 1.444 11.111 ( -1.312 3.871 -1.073) 4.225 11.262 ( 3.444 0.616 -0.677) 3.564 14.942 ( 0.283 0.511 0.085) 0.591 ======================= Grid point 238 (49/55) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 6.989 12.105 -0.566) 13.989 1.578 ( -0.124 -0.215 -0.523) 0.579 1.696 ( 1.060 1.836 -0.840) 2.281 1.893 ( -4.639 -8.035 -2.213) 9.538 2.014 ( -6.039 -10.459 -0.871) 12.109 2.104 ( -3.116 -5.397 -1.231) 6.353 2.236 ( 1.219 2.112 2.176) 3.269 2.277 ( 4.916 8.515 -0.415) 9.841 2.587 ( -1.206 -2.088 -2.568) 3.523 2.636 ( 1.674 2.899 2.025) 3.912 2.645 ( -4.780 -8.279 1.032) 9.616 2.683 ( 2.567 4.445 0.239) 5.139 3.043 ( 3.849 6.667 0.919) 7.753 3.069 ( 1.255 2.174 1.588) 2.971 3.073 ( 4.265 7.388 0.405) 8.541 3.213 ( 0.389 0.674 0.381) 0.867 3.351 ( -0.690 -1.195 0.818) 1.604 4.359 ( -0.079 -0.137 1.157) 1.168 5.895 ( -2.399 -4.155 -0.287) 4.807 6.044 ( 1.839 3.185 -0.656) 3.736 6.459 ( -1.704 -2.951 -0.217) 3.415 6.534 ( -3.799 -6.579 -0.950) 7.656 7.086 ( 2.636 4.566 0.130) 5.275 7.428 ( -8.515 -14.748 0.473) 17.036 7.907 ( 2.328 4.033 -0.672) 4.705 10.830 ( 0.368 0.638 0.584) 0.940 10.867 ( 0.233 0.404 -0.261) 0.534 11.170 ( 1.509 2.615 -1.214) 3.254 11.207 ( 1.785 3.091 -0.864) 3.673 14.942 ( 0.411 0.711 0.071) 0.824 ======================= Grid point 239 (50/55) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -2.696 4.671 -1.090) 5.502 1.464 ( -0.800 1.386 -1.405) 2.130 1.776 ( 2.277 -3.943 -1.033) 4.669 1.788 ( 1.293 -2.239 -0.130) 2.589 1.877 ( 4.072 -7.052 -2.914) 8.649 2.043 ( -0.128 0.221 -1.374) 1.397 2.291 ( -1.011 1.751 1.784) 2.696 2.344 ( 0.088 -0.152 0.336) 0.379 2.534 ( -0.577 0.999 0.188) 1.169 2.571 ( 1.540 -2.668 -1.808) 3.572 2.672 ( 1.234 -2.137 2.144) 3.269 2.740 ( -1.133 1.962 0.320) 2.289 3.078 ( -2.799 4.847 1.430) 5.777 3.131 ( -0.017 0.030 0.870) 0.871 3.161 ( -1.972 3.416 0.634) 3.995 3.232 ( -2.452 4.246 0.783) 4.965 3.329 ( 1.344 -2.327 0.948) 2.849 4.358 ( 0.202 -0.349 1.455) 1.510 5.848 ( 1.292 -2.239 -0.483) 2.630 6.108 ( -1.661 2.877 -0.674) 3.390 6.347 ( -1.595 2.763 -0.955) 3.330 6.500 ( 7.214 -12.495 -0.611) 14.441 7.175 ( 0.299 -0.519 0.202) 0.632 7.211 ( 0.784 -1.356 0.557) 1.663 7.968 ( -2.991 5.180 -0.790) 6.033 10.839 ( -0.523 0.906 0.322) 1.094 10.870 ( 0.693 -1.200 -0.154) 1.395 11.190 ( -1.845 3.196 -1.129) 3.859 11.248 ( 0.946 -1.639 -0.991) 2.136 14.950 ( -0.121 0.210 0.117) 0.269 ======================= Grid point 244 (51/55) ======================= q-point: (-0.12 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.939 1.626 4.079) 4.490 1.057 ( -9.825 17.017 1.781) 19.730 1.454 ( -15.168 26.272 -0.400) 30.338 1.813 ( 2.001 -3.466 1.836) 4.403 2.150 ( -3.302 5.719 -1.225) 6.716 2.172 ( 0.482 -0.835 -0.022) 0.965 2.382 ( 1.648 -2.855 1.067) 3.465 2.494 ( -2.691 4.662 0.732) 5.432 2.541 ( 0.875 -1.516 -1.515) 2.315 2.557 ( -0.699 1.211 -2.169) 2.581 2.659 ( 3.890 -6.738 0.521) 7.798 2.712 ( 4.300 -7.449 1.005) 8.659 2.785 ( -2.563 4.439 0.047) 5.125 3.022 ( -0.620 1.073 -1.113) 1.666 3.079 ( 4.948 -8.570 0.062) 9.896 3.279 ( 1.376 -2.383 -0.009) 2.752 3.364 ( -0.680 1.177 -0.539) 1.462 4.358 ( -0.448 0.776 -0.696) 1.134 6.006 ( 0.795 -1.376 0.244) 1.608 6.112 ( 3.152 -5.459 0.787) 6.352 6.582 ( 0.621 -1.076 0.570) 1.367 6.593 ( -2.606 4.514 -2.003) 5.584 6.869 ( -2.690 4.658 -0.268) 5.386 7.252 ( -8.711 15.089 0.128) 17.423 8.750 ( 17.531 -30.364 1.009) 35.076 10.791 ( -1.359 2.354 -0.024) 2.718 10.814 ( -0.803 1.391 -0.989) 1.886 10.963 ( -3.857 6.681 0.025) 7.714 10.964 ( -3.380 5.854 0.675) 6.794 14.896 ( -0.693 1.200 -0.189) 1.398 ======================= Grid point 253 (52/55) ======================= q-point: (-0.25 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -6.754 7.762 2.835) 10.672 1.424 ( -12.614 10.018 0.931) 16.135 1.719 ( 3.437 -4.250 2.101) 5.856 1.962 ( -12.411 16.511 -0.831) 20.672 2.059 ( 3.725 -5.414 -0.146) 6.573 2.183 ( 9.459 -4.933 -0.318) 10.673 2.272 ( -1.283 -4.451 0.193) 4.636 2.316 ( 4.516 -11.355 0.197) 12.222 2.589 ( -3.014 1.092 -0.323) 3.222 2.591 ( -1.269 3.675 -0.871) 3.985 2.623 ( -1.161 -0.938 -0.558) 1.593 2.807 ( -1.583 3.929 0.285) 4.245 2.869 ( 1.090 2.850 -0.803) 3.155 2.935 ( -2.747 2.940 0.617) 4.071 3.040 ( 0.936 3.272 -0.889) 3.517 3.217 ( 3.236 -0.561 -0.227) 3.292 3.382 ( -0.734 -0.618 -0.430) 1.052 4.374 ( -0.449 0.587 -0.759) 1.059 5.972 ( 2.341 -0.894 0.246) 2.518 6.032 ( -1.525 -4.853 0.381) 5.102 6.447 ( 9.994 2.254 -0.626) 10.264 6.709 ( -8.644 -5.296 -0.762) 10.167 7.013 ( -6.497 2.116 -1.479) 6.991 7.510 ( -2.464 10.749 -0.243) 11.031 8.073 ( 21.634 -22.571 1.116) 31.284 10.831 ( -0.278 0.350 -0.055) 0.450 10.846 ( -2.064 1.250 -0.205) 2.422 11.057 ( -0.736 5.217 0.161) 5.271 11.130 ( -6.728 3.667 0.204) 7.665 14.922 ( -0.817 0.982 0.017) 1.277 ======================= Grid point 262 (53/55) ======================= q-point: (-0.38 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -10.050 9.242 1.632) 13.750 1.467 ( 10.264 -3.620 0.888) 10.920 1.800 ( -11.915 -0.018 1.028) 11.959 1.920 ( 4.212 -6.288 -0.497) 7.584 1.970 ( -1.035 -3.418 1.429) 3.847 2.109 ( 4.601 -10.915 1.144) 11.900 2.266 ( -3.533 6.220 -1.248) 7.262 2.309 ( -2.090 -0.121 -0.434) 2.138 2.551 ( 2.860 -0.126 -0.883) 2.996 2.641 ( -0.049 -3.671 -0.036) 3.672 2.684 ( -0.903 2.801 -0.677) 3.020 2.751 ( -3.525 -0.924 -1.108) 3.809 2.983 ( 2.783 5.292 -1.089) 6.077 3.029 ( -0.121 9.058 0.004) 9.059 3.093 ( -1.523 3.431 0.595) 3.800 3.165 ( 3.087 2.315 -0.364) 3.876 3.375 ( 0.369 -0.636 -0.474) 0.875 4.385 ( -0.213 0.199 -0.768) 0.822 5.922 ( -0.640 -4.141 0.155) 4.193 6.050 ( -1.454 0.900 0.094) 1.713 6.309 ( 6.083 1.432 -1.029) 6.334 6.808 ( -11.907 -12.625 -0.986) 17.382 7.134 ( -5.032 3.225 -1.485) 6.158 7.373 ( 13.126 -11.216 -0.182) 17.266 7.770 ( 5.986 10.371 0.833) 12.003 10.833 ( -0.026 -0.090 0.355) 0.367 10.886 ( -1.446 -0.319 -0.157) 1.489 11.099 ( 1.057 3.571 0.032) 3.724 11.254 ( -3.640 0.298 0.123) 3.654 14.941 ( -0.297 0.475 0.161) 0.583 ======================= Grid point 263 (54/55) ======================= q-point: (-0.25 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -6.816 11.806 2.295) 13.824 1.563 ( 1.510 -2.616 1.045) 3.196 1.670 ( -2.553 4.421 1.600) 5.350 1.870 ( 4.815 -8.340 -0.142) 9.632 1.999 ( 6.663 -11.541 0.506) 13.335 2.075 ( 3.481 -6.029 1.492) 7.120 2.265 ( -1.250 2.164 -0.616) 2.574 2.277 ( -4.771 8.263 -0.417) 9.551 2.564 ( 0.671 -1.162 -0.323) 1.380 2.667 ( 4.455 -7.717 -1.101) 8.978 2.676 ( -1.728 2.993 -1.718) 3.860 2.696 ( -2.655 4.599 -0.939) 5.393 3.056 ( -3.351 5.803 -0.061) 6.702 3.075 ( -4.948 8.570 0.000) 9.896 3.092 ( -1.045 1.810 -0.562) 2.164 3.224 ( -0.710 1.230 -0.620) 1.550 3.368 ( 0.521 -0.902 -0.739) 1.277 4.383 ( -0.144 0.249 -1.055) 1.093 5.890 ( 2.454 -4.251 0.212) 4.913 6.036 ( -1.861 3.223 0.028) 3.721 6.457 ( 1.735 -3.004 -0.093) 3.471 6.542 ( 4.004 -6.935 -1.702) 8.187 7.101 ( -2.684 4.648 -1.256) 5.512 7.437 ( 8.498 -14.719 -0.358) 17.000 7.895 ( -2.515 4.356 0.535) 5.058 10.836 ( -0.145 0.251 0.074) 0.299 10.863 ( -0.228 0.395 0.142) 0.477 11.153 ( -1.584 2.744 0.339) 3.186 11.196 ( -1.688 2.924 0.186) 3.381 14.941 ( -0.399 0.691 0.178) 0.817 ======================= Grid point 270 (55/55) ======================= q-point: (-0.38 0.62 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 2.462 4.265 1.805) 5.245 1.429 ( 0.696 1.205 1.907) 2.361 1.757 ( -2.008 -3.477 0.523) 4.049 1.791 ( -1.407 -2.437 -0.446) 2.850 1.836 ( -4.475 -7.751 1.062) 9.013 2.007 ( 0.154 0.267 1.963) 1.987 2.313 ( 0.615 1.066 -0.414) 1.299 2.343 ( 0.198 0.342 0.304) 0.498 2.558 ( 0.096 0.167 -1.969) 1.979 2.563 ( -0.928 -1.607 -0.978) 2.097 2.712 ( -1.005 -1.741 -1.612) 2.577 2.754 ( 1.186 2.054 -1.025) 2.584 3.097 ( 2.431 4.210 -0.334) 4.873 3.136 ( 0.237 0.410 0.438) 0.645 3.175 ( 2.168 3.756 -0.677) 4.389 3.250 ( 2.670 4.624 -0.856) 5.408 3.349 ( -1.232 -2.135 -0.920) 2.631 4.386 ( -0.031 -0.053 -1.155) 1.156 5.842 ( -1.352 -2.341 0.128) 2.706 6.103 ( 1.693 2.933 -0.198) 3.392 6.345 ( 1.582 2.740 -0.782) 3.260 6.501 ( -7.388 -12.796 -0.691) 14.792 7.190 ( -0.296 -0.513 -1.196) 1.334 7.223 ( -0.656 -1.137 -0.514) 1.409 7.959 ( 3.072 5.321 0.097) 6.145 10.839 ( 0.410 0.710 0.320) 0.880 10.866 ( -0.691 -1.197 0.165) 1.392 11.175 ( 1.832 3.173 0.256) 3.673 11.235 ( -1.023 -1.772 0.250) 2.062 14.949 ( 0.113 0.195 0.245) 0.333 =================== 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 3/13440 10.0 164.367 164.367 43.623 0.000 -0.000 -0.000 3/13440 20.0 111.392 111.392 17.378 -0.000 -0.000 -0.000 3/13440 30.0 68.843 68.843 9.120 -0.000 -0.000 -0.000 3/13440 40.0 48.802 48.802 5.960 -0.000 -0.000 -0.000 3/13440 50.0 37.273 37.273 4.383 -0.000 -0.000 -0.000 3/13440 60.0 29.721 29.721 3.447 -0.000 -0.000 -0.000 3/13440 70.0 24.457 24.457 2.831 -0.000 -0.000 -0.000 3/13440 80.0 20.647 20.647 2.398 -0.000 -0.000 -0.000 3/13440 90.0 17.805 17.805 2.078 -0.000 -0.000 -0.000 3/13440 100.0 15.626 15.626 1.834 -0.000 -0.000 -0.000 3/13440 110.0 13.915 13.915 1.641 -0.000 -0.000 -0.000 3/13440 120.0 12.541 12.541 1.486 -0.000 -0.000 -0.000 3/13440 130.0 11.417 11.417 1.358 -0.000 -0.000 -0.000 3/13440 140.0 10.481 10.481 1.251 -0.000 -0.000 -0.000 3/13440 150.0 9.691 9.691 1.160 -0.000 -0.000 -0.000 3/13440 160.0 9.015 9.015 1.082 -0.000 -0.000 -0.000 3/13440 170.0 8.430 8.430 1.013 -0.000 -0.000 -0.000 3/13440 180.0 7.919 7.919 0.953 -0.000 -0.000 -0.000 3/13440 190.0 7.469 7.469 0.900 -0.000 -0.000 -0.000 3/13440 200.0 7.069 7.069 0.853 -0.000 -0.000 -0.000 3/13440 210.0 6.711 6.711 0.811 -0.000 -0.000 -0.000 3/13440 220.0 6.388 6.388 0.773 -0.000 -0.000 -0.000 3/13440 230.0 6.097 6.097 0.738 -0.000 -0.000 -0.000 3/13440 240.0 5.831 5.831 0.706 -0.000 -0.000 -0.000 3/13440 250.0 5.589 5.589 0.677 -0.000 -0.000 -0.000 3/13440 260.0 5.366 5.366 0.650 -0.000 -0.000 -0.000 3/13440 270.0 5.162 5.162 0.626 -0.000 -0.000 -0.000 3/13440 280.0 4.972 4.972 0.603 -0.000 -0.000 -0.000 3/13440 290.0 4.797 4.797 0.582 -0.000 -0.000 -0.000 3/13440 300.0 4.633 4.633 0.562 -0.000 -0.000 -0.000 3/13440 310.0 4.481 4.481 0.544 -0.000 -0.000 -0.000 3/13440 320.0 4.339 4.339 0.527 -0.000 -0.000 -0.000 3/13440 330.0 4.205 4.205 0.510 -0.000 -0.000 -0.000 3/13440 340.0 4.080 4.080 0.495 -0.000 -0.000 -0.000 3/13440 350.0 3.963 3.963 0.481 -0.000 -0.000 -0.000 3/13440 360.0 3.851 3.851 0.468 -0.000 -0.000 -0.000 3/13440 370.0 3.747 3.747 0.455 -0.000 -0.000 -0.000 3/13440 380.0 3.647 3.647 0.443 -0.000 -0.000 -0.000 3/13440 390.0 3.554 3.554 0.431 -0.000 -0.000 -0.000 3/13440 400.0 3.464 3.464 0.421 -0.000 -0.000 -0.000 3/13440 410.0 3.380 3.380 0.410 -0.000 -0.000 -0.000 3/13440 420.0 3.299 3.299 0.401 -0.000 -0.000 -0.000 3/13440 430.0 3.222 3.222 0.391 -0.000 -0.000 -0.000 3/13440 440.0 3.149 3.149 0.382 -0.000 -0.000 -0.000 3/13440 450.0 3.079 3.079 0.374 -0.000 -0.000 -0.000 3/13440 460.0 3.012 3.012 0.366 -0.000 -0.000 -0.000 3/13440 470.0 2.948 2.948 0.358 -0.000 -0.000 -0.000 3/13440 480.0 2.887 2.887 0.350 -0.000 -0.000 -0.000 3/13440 490.0 2.828 2.828 0.343 -0.000 -0.000 -0.000 3/13440 500.0 2.772 2.772 0.336 -0.000 -0.000 -0.000 3/13440 510.0 2.718 2.718 0.330 -0.000 -0.000 -0.000 3/13440 520.0 2.666 2.666 0.324 -0.000 -0.000 -0.000 3/13440 530.0 2.616 2.616 0.317 -0.000 -0.000 -0.000 3/13440 540.0 2.568 2.568 0.312 -0.000 -0.000 -0.000 3/13440 550.0 2.521 2.521 0.306 -0.000 -0.000 -0.000 3/13440 560.0 2.477 2.477 0.301 -0.000 -0.000 -0.000 3/13440 570.0 2.433 2.433 0.295 -0.000 -0.000 -0.000 3/13440 580.0 2.392 2.392 0.290 -0.000 -0.000 -0.000 3/13440 590.0 2.352 2.352 0.285 -0.000 -0.000 -0.000 3/13440 600.0 2.313 2.313 0.281 -0.000 -0.000 -0.000 3/13440 610.0 2.275 2.275 0.276 -0.000 -0.000 -0.000 3/13440 620.0 2.239 2.239 0.272 -0.000 -0.000 -0.000 3/13440 630.0 2.203 2.203 0.267 -0.000 -0.000 -0.000 3/13440 640.0 2.169 2.169 0.263 -0.000 -0.000 -0.000 3/13440 650.0 2.136 2.136 0.259 -0.000 -0.000 -0.000 3/13440 660.0 2.104 2.104 0.255 -0.000 -0.000 -0.000 3/13440 670.0 2.073 2.073 0.251 -0.000 -0.000 -0.000 3/13440 680.0 2.043 2.043 0.248 -0.000 -0.000 -0.000 3/13440 690.0 2.013 2.013 0.244 -0.000 -0.000 -0.000 3/13440 700.0 1.985 1.985 0.241 -0.000 -0.000 -0.000 3/13440 710.0 1.957 1.957 0.237 -0.000 -0.000 -0.000 3/13440 720.0 1.930 1.930 0.234 -0.000 -0.000 -0.000 3/13440 730.0 1.904 1.904 0.231 -0.000 -0.000 -0.000 3/13440 740.0 1.878 1.878 0.228 -0.000 -0.000 -0.000 3/13440 750.0 1.854 1.854 0.225 -0.000 -0.000 -0.000 3/13440 760.0 1.830 1.830 0.222 -0.000 -0.000 -0.000 3/13440 770.0 1.806 1.806 0.219 -0.000 -0.000 -0.000 3/13440 780.0 1.783 1.783 0.216 -0.000 -0.000 -0.000 3/13440 790.0 1.761 1.761 0.213 -0.000 -0.000 -0.000 3/13440 800.0 1.739 1.739 0.211 -0.000 -0.000 -0.000 3/13440 810.0 1.718 1.718 0.208 -0.000 -0.000 -0.000 3/13440 820.0 1.697 1.697 0.206 -0.000 -0.000 -0.000 3/13440 830.0 1.677 1.677 0.203 -0.000 -0.000 -0.000 3/13440 840.0 1.657 1.657 0.201 -0.000 -0.000 -0.000 3/13440 850.0 1.638 1.638 0.198 -0.000 -0.000 -0.000 3/13440 860.0 1.619 1.619 0.196 -0.000 -0.000 -0.000 3/13440 870.0 1.600 1.600 0.194 -0.000 -0.000 -0.000 3/13440 880.0 1.582 1.582 0.192 -0.000 -0.000 -0.000 3/13440 890.0 1.565 1.565 0.190 -0.000 -0.000 -0.000 3/13440 900.0 1.547 1.547 0.187 -0.000 -0.000 -0.000 3/13440 910.0 1.531 1.531 0.185 -0.000 -0.000 -0.000 3/13440 920.0 1.514 1.514 0.183 -0.000 -0.000 -0.000 3/13440 930.0 1.498 1.498 0.181 -0.000 -0.000 -0.000 3/13440 940.0 1.482 1.482 0.180 -0.000 -0.000 -0.000 3/13440 950.0 1.467 1.467 0.178 -0.000 -0.000 -0.000 3/13440 960.0 1.452 1.452 0.176 -0.000 -0.000 -0.000 3/13440 970.0 1.437 1.437 0.174 -0.000 -0.000 -0.000 3/13440 980.0 1.422 1.422 0.172 -0.000 -0.000 -0.000 3/13440 990.0 1.408 1.408 0.170 -0.000 -0.000 -0.000 3/13440 1000.0 1.394 1.394 0.169 -0.000 -0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:03:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|