----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:54:19]------------------------- 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-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.784243310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.784243310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.784243310000000 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 *2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 *5 Te 0.74372843947998 0.74372843947998 0.25627156052002 127.600 6 Te 0.74372843947998 0.25627156052002 0.74372843947998 127.600 7 Te 0.25627156052002 0.74372843947998 0.74372843947998 127.600 8 Te 0.25627156052002 0.25627156052002 0.25627156052002 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.784243310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.784243310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.784243310000000 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 *2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 2 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 4 *5 Te 0.74372843947998 0.74372843947998 0.25627156052002 127.600 > 5 6 Te 0.74372843947998 0.25627156052002 0.74372843947998 127.600 > 6 7 Te 0.25627156052002 0.74372843947998 0.74372843947998 127.600 > 7 8 Te 0.25627156052002 0.25627156052002 0.25627156052002 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.568486620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568486620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.568486620000000 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 *9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 2 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 2 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 2 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 2 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 2 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 2 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 2 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 2 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 3 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 3 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 3 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 3 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 3 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 3 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 3 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 3 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 4 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 4 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 4 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 4 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 4 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 4 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 4 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 4 *33 Te 0.37186421973999 0.37186421973999 0.12813578026001 127.600 > 5 34 Te 0.87186421973999 0.37186421973999 0.12813578026001 127.600 > 5 35 Te 0.37186421973999 0.87186421973999 0.12813578026001 127.600 > 5 36 Te 0.87186421973999 0.87186421973999 0.12813578026001 127.600 > 5 37 Te 0.37186421973999 0.37186421973999 0.62813578026001 127.600 > 5 38 Te 0.87186421973999 0.37186421973999 0.62813578026001 127.600 > 5 39 Te 0.37186421973999 0.87186421973999 0.62813578026001 127.600 > 5 40 Te 0.87186421973999 0.87186421973999 0.62813578026001 127.600 > 5 41 Te 0.37186421973999 0.12813578026001 0.37186421973999 127.600 > 6 42 Te 0.87186421973999 0.12813578026001 0.37186421973999 127.600 > 6 43 Te 0.37186421973999 0.62813578026001 0.37186421973999 127.600 > 6 44 Te 0.87186421973999 0.62813578026001 0.37186421973999 127.600 > 6 45 Te 0.37186421973999 0.12813578026001 0.87186421973999 127.600 > 6 46 Te 0.87186421973999 0.12813578026001 0.87186421973999 127.600 > 6 47 Te 0.37186421973999 0.62813578026001 0.87186421973999 127.600 > 6 48 Te 0.87186421973999 0.62813578026001 0.87186421973999 127.600 > 6 49 Te 0.12813578026001 0.37186421973999 0.37186421973999 127.600 > 7 50 Te 0.62813578026001 0.37186421973999 0.37186421973999 127.600 > 7 51 Te 0.12813578026001 0.87186421973999 0.37186421973999 127.600 > 7 52 Te 0.62813578026001 0.87186421973999 0.37186421973999 127.600 > 7 53 Te 0.12813578026001 0.37186421973999 0.87186421973999 127.600 > 7 54 Te 0.62813578026001 0.37186421973999 0.87186421973999 127.600 > 7 55 Te 0.12813578026001 0.87186421973999 0.87186421973999 127.600 > 7 56 Te 0.62813578026001 0.87186421973999 0.87186421973999 127.600 > 7 57 Te 0.12813578026001 0.12813578026001 0.12813578026001 127.600 > 8 58 Te 0.62813578026001 0.12813578026001 0.12813578026001 127.600 > 8 59 Te 0.12813578026001 0.62813578026001 0.12813578026001 127.600 > 8 60 Te 0.62813578026001 0.62813578026001 0.12813578026001 127.600 > 8 61 Te 0.12813578026001 0.12813578026001 0.62813578026001 127.600 > 8 62 Te 0.62813578026001 0.12813578026001 0.62813578026001 127.600 > 8 63 Te 0.12813578026001 0.62813578026001 0.62813578026001 127.600 > 8 64 Te 0.62813578026001 0.62813578026001 0.62813578026001 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 -------------------------- Born effective charges -------------------------- 1 V 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 2 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 3 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 4 Cu 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 5 Te -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 6 Te -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 7 Te -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 8 Te -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.048 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.050 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:54:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:54:21]------------------------- 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-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.784243310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.784243310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.784243310000000 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Te 0.74372843947998 0.74372843947998 0.25627156052002 127.600 6 Te 0.74372843947998 0.25627156052002 0.74372843947998 127.600 7 Te 0.25627156052002 0.74372843947998 0.74372843947998 127.600 8 Te 0.25627156052002 0.25627156052002 0.25627156052002 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.568486620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568486620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.568486620000000 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Te 0.37186421973999 0.37186421973999 0.12813578026001 127.600 > 33 34 Te 0.87186421973999 0.37186421973999 0.12813578026001 127.600 > 33 35 Te 0.37186421973999 0.87186421973999 0.12813578026001 127.600 > 33 36 Te 0.87186421973999 0.87186421973999 0.12813578026001 127.600 > 33 37 Te 0.37186421973999 0.37186421973999 0.62813578026001 127.600 > 33 38 Te 0.87186421973999 0.37186421973999 0.62813578026001 127.600 > 33 39 Te 0.37186421973999 0.87186421973999 0.62813578026001 127.600 > 33 40 Te 0.87186421973999 0.87186421973999 0.62813578026001 127.600 > 33 41 Te 0.37186421973999 0.12813578026001 0.37186421973999 127.600 > 41 42 Te 0.87186421973999 0.12813578026001 0.37186421973999 127.600 > 41 43 Te 0.37186421973999 0.62813578026001 0.37186421973999 127.600 > 41 44 Te 0.87186421973999 0.62813578026001 0.37186421973999 127.600 > 41 45 Te 0.37186421973999 0.12813578026001 0.87186421973999 127.600 > 41 46 Te 0.87186421973999 0.12813578026001 0.87186421973999 127.600 > 41 47 Te 0.37186421973999 0.62813578026001 0.87186421973999 127.600 > 41 48 Te 0.87186421973999 0.62813578026001 0.87186421973999 127.600 > 41 49 Te 0.12813578026001 0.37186421973999 0.37186421973999 127.600 > 49 50 Te 0.62813578026001 0.37186421973999 0.37186421973999 127.600 > 49 51 Te 0.12813578026001 0.87186421973999 0.37186421973999 127.600 > 49 52 Te 0.62813578026001 0.87186421973999 0.37186421973999 127.600 > 49 53 Te 0.12813578026001 0.37186421973999 0.87186421973999 127.600 > 49 54 Te 0.62813578026001 0.37186421973999 0.87186421973999 127.600 > 49 55 Te 0.12813578026001 0.87186421973999 0.87186421973999 127.600 > 49 56 Te 0.62813578026001 0.87186421973999 0.87186421973999 127.600 > 49 57 Te 0.12813578026001 0.12813578026001 0.12813578026001 127.600 > 57 58 Te 0.62813578026001 0.12813578026001 0.12813578026001 127.600 > 57 59 Te 0.12813578026001 0.62813578026001 0.12813578026001 127.600 > 57 60 Te 0.62813578026001 0.62813578026001 0.12813578026001 127.600 > 57 61 Te 0.12813578026001 0.12813578026001 0.62813578026001 127.600 > 57 62 Te 0.62813578026001 0.12813578026001 0.62813578026001 127.600 > 57 63 Te 0.12813578026001 0.62813578026001 0.62813578026001 127.600 > 57 64 Te 0.62813578026001 0.62813578026001 0.62813578026001 127.600 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 -------------------------- Born effective charges -------------------------- 1 V 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 2 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 3 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 4 Cu 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 5 Te -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 6 Te -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 7 Te -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 8 Te -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000020 (xyz) 0.00000020 (xyz) 0.00000020 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-09 04:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:54:24]------------------------- 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-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.784243310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.784243310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.784243310000000 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Te 0.74372843947998 0.74372843947998 0.25627156052002 127.600 6 Te 0.74372843947998 0.25627156052002 0.74372843947998 127.600 7 Te 0.25627156052002 0.74372843947998 0.74372843947998 127.600 8 Te 0.25627156052002 0.25627156052002 0.25627156052002 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.568486620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.568486620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.568486620000000 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Te 0.37186421973999 0.37186421973999 0.12813578026001 127.600 > 33 34 Te 0.87186421973999 0.37186421973999 0.12813578026001 127.600 > 33 35 Te 0.37186421973999 0.87186421973999 0.12813578026001 127.600 > 33 36 Te 0.87186421973999 0.87186421973999 0.12813578026001 127.600 > 33 37 Te 0.37186421973999 0.37186421973999 0.62813578026001 127.600 > 33 38 Te 0.87186421973999 0.37186421973999 0.62813578026001 127.600 > 33 39 Te 0.37186421973999 0.87186421973999 0.62813578026001 127.600 > 33 40 Te 0.87186421973999 0.87186421973999 0.62813578026001 127.600 > 33 41 Te 0.37186421973999 0.12813578026001 0.37186421973999 127.600 > 41 42 Te 0.87186421973999 0.12813578026001 0.37186421973999 127.600 > 41 43 Te 0.37186421973999 0.62813578026001 0.37186421973999 127.600 > 41 44 Te 0.87186421973999 0.62813578026001 0.37186421973999 127.600 > 41 45 Te 0.37186421973999 0.12813578026001 0.87186421973999 127.600 > 41 46 Te 0.87186421973999 0.12813578026001 0.87186421973999 127.600 > 41 47 Te 0.37186421973999 0.62813578026001 0.87186421973999 127.600 > 41 48 Te 0.87186421973999 0.62813578026001 0.87186421973999 127.600 > 41 49 Te 0.12813578026001 0.37186421973999 0.37186421973999 127.600 > 49 50 Te 0.62813578026001 0.37186421973999 0.37186421973999 127.600 > 49 51 Te 0.12813578026001 0.87186421973999 0.37186421973999 127.600 > 49 52 Te 0.62813578026001 0.87186421973999 0.37186421973999 127.600 > 49 53 Te 0.12813578026001 0.37186421973999 0.87186421973999 127.600 > 49 54 Te 0.62813578026001 0.37186421973999 0.87186421973999 127.600 > 49 55 Te 0.12813578026001 0.87186421973999 0.87186421973999 127.600 > 49 56 Te 0.62813578026001 0.87186421973999 0.87186421973999 127.600 > 49 57 Te 0.12813578026001 0.12813578026001 0.12813578026001 127.600 > 57 58 Te 0.62813578026001 0.12813578026001 0.12813578026001 127.600 > 57 59 Te 0.12813578026001 0.62813578026001 0.12813578026001 127.600 > 57 60 Te 0.62813578026001 0.62813578026001 0.12813578026001 127.600 > 57 61 Te 0.12813578026001 0.12813578026001 0.62813578026001 127.600 > 57 62 Te 0.62813578026001 0.12813578026001 0.62813578026001 127.600 > 57 63 Te 0.12813578026001 0.62813578026001 0.62813578026001 127.600 > 57 64 Te 0.62813578026001 0.62813578026001 0.62813578026001 127.600 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 0.0000000 0.0000000 0.0000000 12.6734741 -------------------------- Born effective charges -------------------------- 1 V 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 0.0000000 0.0000000 0.0000000 0.3328256 2 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 3 Cu 0.0214186 0.0000000 0.0000000 0.0000000 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 4 Cu 0.3769780 0.0000000 0.0000000 0.0000000 0.0214186 0.0000000 0.0000000 0.0000000 0.0214186 5 Te -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 6 Te -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 0.7741417 -0.7741417 0.7741417 -0.1881602 7 Te -0.1881602 0.7741417 0.7741417 0.7741417 -0.1881602 -0.7741417 0.7741417 -0.7741417 -0.1881602 8 Te -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 -0.7741417 -0.7741417 -0.7741417 -0.1881602 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000020 (xyz) 0.00000020 (xyz) 0.00000020 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 305, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 35 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 1.816 ( -0.000 -0.000 0.000) 0.000 1.816 ( -0.000 -0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 -0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.858 ( -0.000 -0.000 0.000) 0.000 5.858 ( 0.000 -0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 5.923 ( -0.000 -0.000 0.000) 0.000 8.673 ( 0.000 -0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 16.523 0.000 0.000) 16.523 0.328 ( 16.523 0.000 0.000) 16.523 0.585 ( 29.721 0.000 0.000) 29.721 1.815 ( -0.168 0.000 0.000) 0.168 1.815 ( -0.168 0.000 0.000) 0.168 1.847 ( 3.085 0.000 0.000) 3.085 2.858 ( -0.539 0.000 0.000) 0.539 2.858 ( -0.539 0.000 0.000) 0.539 2.977 ( 1.244 0.000 0.000) 1.244 4.302 ( -7.115 0.000 0.000) 7.115 4.361 ( -1.621 0.000 0.000) 1.621 4.789 ( -2.696 0.000 0.000) 2.696 5.084 ( -0.752 0.000 0.000) 0.752 5.084 ( -0.752 0.000 0.000) 0.752 5.180 ( 7.795 0.000 0.000) 7.795 5.851 ( -0.615 0.000 0.000) 0.615 5.851 ( -0.615 0.000 0.000) 0.615 5.861 ( 0.361 0.000 0.000) 0.361 5.918 ( -0.563 0.000 0.000) 0.563 5.925 ( 0.120 0.000 0.000) 0.120 5.925 ( 0.120 0.000 0.000) 0.120 8.665 ( -1.943 0.000 0.000) 1.943 8.680 ( 0.693 0.000 0.000) 0.693 8.680 ( 0.693 0.000 0.000) 0.693 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 14.097 0.000 0.000) 14.097 0.624 ( 14.097 0.000 0.000) 14.097 1.127 ( 26.361 0.000 0.000) 26.361 1.809 ( -0.550 0.000 0.000) 0.550 1.809 ( -0.550 0.000 0.000) 0.550 1.926 ( 4.724 0.000 0.000) 4.724 2.844 ( -0.791 0.000 0.000) 0.791 2.844 ( -0.791 0.000 0.000) 0.791 3.003 ( 1.243 0.000 0.000) 1.243 4.136 ( -9.368 0.000 0.000) 9.368 4.319 ( -2.573 0.000 0.000) 2.573 4.735 ( -2.769 0.000 0.000) 2.769 5.065 ( -1.175 0.000 0.000) 1.175 5.065 ( -1.175 0.000 0.000) 1.175 5.349 ( 9.144 0.000 0.000) 9.144 5.836 ( -0.888 0.000 0.000) 0.888 5.836 ( -0.888 0.000 0.000) 0.888 5.870 ( 0.538 0.000 0.000) 0.538 5.901 ( -1.244 0.000 0.000) 1.244 5.927 ( 0.107 0.000 0.000) 0.107 5.927 ( 0.107 0.000 0.000) 0.107 8.614 ( -3.085 0.000 0.000) 3.085 8.698 ( 1.074 0.000 0.000) 1.074 8.698 ( 1.074 0.000 0.000) 1.074 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 9.890 0.000 0.000) 9.890 0.858 ( 9.890 0.000 0.000) 9.890 1.578 ( 19.913 0.000 0.000) 19.913 1.794 ( -0.920 0.000 0.000) 0.920 1.794 ( -0.920 0.000 0.000) 0.920 2.015 ( 4.178 0.000 0.000) 4.178 2.830 ( -0.653 0.000 0.000) 0.653 2.830 ( -0.653 0.000 0.000) 0.653 3.013 ( -0.471 0.000 0.000) 0.471 3.969 ( -7.407 0.000 0.000) 7.407 4.270 ( -2.369 0.000 0.000) 2.369 4.686 ( -2.260 0.000 0.000) 2.260 5.042 ( -1.057 0.000 0.000) 1.057 5.042 ( -1.057 0.000 0.000) 1.057 5.516 ( 7.848 0.000 0.000) 7.848 5.820 ( -0.758 0.000 0.000) 0.758 5.820 ( -0.758 0.000 0.000) 0.758 5.869 ( -2.055 0.000 0.000) 2.055 5.880 ( 0.460 0.000 0.000) 0.460 5.928 ( 0.047 0.000 0.000) 0.047 5.928 ( 0.047 0.000 0.000) 0.047 8.555 ( -2.833 0.000 0.000) 2.833 8.718 ( 0.958 0.000 0.000) 0.958 8.718 ( 0.958 0.000 0.000) 0.958 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 3.677 0.000 0.000) 3.677 0.991 ( 3.677 0.000 0.000) 3.677 1.778 ( -0.539 0.000 0.000) 0.539 1.778 ( -0.539 0.000 0.000) 0.539 1.858 ( 8.113 0.000 0.000) 8.113 2.073 ( 1.663 0.000 0.000) 1.663 2.821 ( -0.245 0.000 0.000) 0.245 2.821 ( -0.245 0.000 0.000) 0.245 2.991 ( -1.161 0.000 0.000) 1.161 3.870 ( -2.685 0.000 0.000) 2.685 4.236 ( -0.968 0.000 0.000) 0.968 4.654 ( -0.904 0.000 0.000) 0.904 5.027 ( -0.424 0.000 0.000) 0.424 5.027 ( -0.424 0.000 0.000) 0.424 5.636 ( 4.026 0.000 0.000) 4.026 5.809 ( -0.297 0.000 0.000) 0.297 5.809 ( -0.297 0.000 0.000) 0.297 5.827 ( -1.898 0.000 0.000) 1.898 5.887 ( 0.178 0.000 0.000) 0.178 5.929 ( 0.010 0.000 0.000) 0.010 5.929 ( 0.010 0.000 0.000) 0.010 8.515 ( -1.153 0.000 0.000) 1.153 8.732 ( 0.381 0.000 0.000) 0.381 8.732 ( 0.381 0.000 0.000) 0.381 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 11.600 11.600 0.000) 16.405 0.480 ( 12.333 12.333 0.000) 17.441 0.810 ( 19.401 19.401 0.000) 27.437 1.804 ( -0.912 -0.912 0.000) 1.290 1.822 ( 0.435 0.435 0.000) 0.616 1.873 ( 2.652 2.652 0.000) 3.750 2.850 ( -0.822 -0.822 0.000) 1.162 2.855 ( -0.309 -0.309 0.000) 0.437 2.991 ( 1.409 1.409 0.000) 1.993 4.263 ( -5.123 -5.123 0.000) 7.245 4.315 ( -3.020 -3.020 0.000) 4.272 4.753 ( -2.831 -2.831 0.000) 4.004 5.078 ( -0.643 -0.643 0.000) 0.909 5.167 ( 3.364 3.364 0.000) 4.757 5.177 ( 3.542 3.542 0.000) 5.009 5.845 ( -0.578 -0.578 0.000) 0.817 5.846 ( -0.597 -0.597 0.000) 0.845 5.864 ( 0.320 0.320 0.000) 0.452 5.913 ( -0.527 -0.527 0.000) 0.745 5.926 ( 0.141 0.141 0.000) 0.199 5.927 ( 0.191 0.191 0.000) 0.270 8.666 ( -0.362 -0.362 0.000) 0.511 8.667 ( -0.761 -0.761 0.000) 1.076 8.689 ( 0.861 0.861 0.000) 1.218 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 13.024 7.387 0.000) 14.973 0.728 ( 12.693 9.514 0.000) 15.862 1.215 ( 21.104 8.734 0.000) 22.839 1.785 ( -1.004 -2.304 0.000) 2.514 1.825 ( -0.200 1.495 0.000) 1.508 1.943 ( 4.307 1.717 0.000) 4.637 2.827 ( -1.469 -1.723 0.000) 2.264 2.847 ( -0.413 0.290 0.000) 0.504 3.023 ( 1.644 1.917 0.000) 2.525 4.119 ( -8.635 -1.904 0.000) 8.842 4.267 ( -2.419 -4.881 0.000) 5.447 4.698 ( -2.806 -3.012 0.000) 4.116 5.061 ( -0.995 -0.352 0.000) 1.056 5.150 ( -1.343 7.594 0.000) 7.712 5.340 ( 9.121 -0.900 0.000) 9.165 5.831 ( -0.901 -0.572 0.000) 1.067 5.831 ( -0.879 -0.535 0.000) 1.029 5.873 ( 0.559 0.287 0.000) 0.628 5.897 ( -1.113 -0.374 0.000) 1.174 5.929 ( 0.123 0.195 0.000) 0.230 5.931 ( 0.167 0.315 0.000) 0.357 8.621 ( -2.880 0.730 0.000) 2.971 8.683 ( 1.105 -1.507 0.000) 1.869 8.711 ( 1.317 1.288 0.000) 1.843 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 9.871 6.535 0.000) 11.838 0.946 ( 9.622 8.416 0.000) 12.783 1.557 ( 11.941 -1.266 0.000) 12.008 1.788 ( 2.856 -1.015 0.000) 3.031 1.816 ( -0.400 2.058 0.000) 2.097 2.026 ( 3.960 1.175 0.000) 4.131 2.795 ( -1.835 -3.332 0.000) 3.804 2.840 ( -0.249 1.049 0.000) 1.078 3.044 ( 0.382 2.909 0.000) 2.934 3.964 ( -6.862 -0.539 0.000) 6.883 4.222 ( -2.068 -4.608 0.000) 5.051 4.649 ( -2.218 -3.044 0.000) 3.766 5.042 ( -0.872 0.018 0.000) 0.872 5.124 ( -1.257 7.354 0.000) 7.461 5.506 ( 7.807 -0.953 0.000) 7.865 5.814 ( -0.869 -0.599 0.000) 1.055 5.814 ( -0.769 -0.566 0.000) 0.955 5.869 ( -1.781 -0.039 0.000) 1.781 5.883 ( 0.507 0.340 0.000) 0.610 5.931 ( 0.061 0.241 0.000) 0.249 5.933 ( 0.072 0.396 0.000) 0.403 8.566 ( -2.682 1.048 0.000) 2.879 8.705 ( 1.025 -1.379 0.000) 1.718 8.736 ( 1.169 1.747 0.000) 2.102 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 3.676 6.760 0.000) 7.695 1.082 ( 3.952 8.772 0.000) 9.621 1.639 ( 0.158 -9.384 0.000) 9.385 1.799 ( -0.475 2.134 0.000) 2.186 1.916 ( 5.554 1.033 0.000) 5.649 2.084 ( 1.809 1.484 0.000) 2.340 2.763 ( -1.153 -5.088 0.000) 5.217 2.838 ( -0.042 1.645 0.000) 1.646 3.041 ( -0.400 4.182 0.000) 4.201 3.872 ( -2.478 0.214 0.000) 2.488 4.193 ( -0.826 -4.217 0.000) 4.297 4.618 ( -0.876 -3.014 0.000) 3.139 5.030 ( -0.340 0.296 0.000) 0.451 5.106 ( -0.520 7.143 0.000) 7.162 5.625 ( 3.929 -1.091 0.000) 4.078 5.797 ( -0.828 -0.928 0.000) 1.243 5.803 ( -0.295 -0.551 0.000) 0.625 5.836 ( -1.227 0.576 0.000) 1.355 5.891 ( 0.208 0.409 0.000) 0.459 5.932 ( 0.009 0.255 0.000) 0.256 5.934 ( 0.016 0.429 0.000) 0.430 8.527 ( -1.094 1.251 0.000) 1.662 8.719 ( 0.411 -1.276 0.000) 1.341 8.752 ( 0.465 2.042 0.000) 2.094 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 9.812 9.812 0.000) 13.877 0.938 ( 11.354 11.354 0.000) 16.057 1.429 ( 12.122 12.122 0.000) 17.143 1.730 ( -2.948 -2.948 0.000) 4.169 1.854 ( 1.211 1.211 0.000) 1.713 1.989 ( 3.027 3.027 0.000) 4.281 2.780 ( -3.117 -3.117 0.000) 4.408 2.855 ( 0.525 0.525 0.000) 0.743 3.068 ( 2.528 2.528 0.000) 3.575 4.056 ( -4.866 -4.866 0.000) 6.882 4.169 ( -4.225 -4.225 0.000) 5.975 4.640 ( -2.888 -2.888 0.000) 4.084 5.052 ( -0.509 -0.509 0.000) 0.720 5.311 ( 3.818 3.818 0.000) 5.399 5.322 ( 3.752 3.752 0.000) 5.306 5.816 ( -0.858 -0.858 0.000) 1.213 5.817 ( -0.879 -0.879 0.000) 1.242 5.881 ( 0.569 0.569 0.000) 0.804 5.886 ( -0.804 -0.804 0.000) 1.137 5.933 ( 0.225 0.225 0.000) 0.318 5.937 ( 0.293 0.293 0.000) 0.414 8.636 ( -0.714 -0.714 0.000) 1.009 8.649 ( -0.489 -0.489 0.000) 0.691 8.743 ( 1.948 1.948 0.000) 2.755 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 9.161 6.034 0.000) 10.969 1.140 ( 9.333 10.841 0.000) 14.305 1.568 ( -1.127 3.084 0.000) 3.283 1.747 ( 7.339 -2.981 0.000) 7.921 1.865 ( 0.020 2.876 0.000) 2.876 2.055 ( 3.650 1.632 0.000) 3.998 2.711 ( -3.909 -5.249 0.000) 6.545 2.867 ( 0.644 1.568 0.000) 1.695 3.110 ( 1.649 3.682 0.000) 4.034 3.950 ( -5.213 -0.884 0.000) 5.287 4.113 ( -1.908 -6.091 0.000) 6.383 4.590 ( -2.198 -2.865 0.000) 3.611 5.043 ( -0.384 0.102 0.000) 0.397 5.287 ( -1.443 8.953 0.000) 9.069 5.481 ( 7.704 -1.579 0.000) 7.865 5.799 ( -1.020 -0.925 0.000) 1.377 5.800 ( -0.716 -0.785 0.000) 1.062 5.866 ( -1.284 -0.372 0.000) 1.337 5.893 ( 0.574 0.600 0.000) 0.831 5.937 ( 0.131 0.361 0.000) 0.384 5.941 ( 0.147 0.396 0.000) 0.423 8.593 ( -2.324 1.656 0.000) 2.854 8.669 ( 1.205 -2.184 0.000) 2.495 8.780 ( 1.709 2.654 0.000) 3.157 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 4.311 4.960 0.000) 6.571 1.288 ( 5.656 11.336 0.000) 12.669 1.489 ( -4.647 -3.613 0.000) 5.886 1.856 ( 0.111 3.476 0.000) 3.477 1.886 ( 3.765 -3.043 0.000) 4.841 2.118 ( 2.289 1.292 0.000) 2.629 2.645 ( -2.324 -7.049 0.000) 7.422 2.877 ( 0.344 2.231 0.000) 2.257 3.129 ( 0.393 4.745 0.000) 4.761 3.878 ( -1.983 0.440 0.000) 2.031 4.090 ( -0.609 -6.086 0.000) 6.116 4.560 ( -0.855 -2.814 0.000) 2.941 5.039 ( -0.126 0.544 0.000) 0.558 5.266 ( -0.616 8.856 0.000) 8.878 5.597 ( 3.715 -1.761 0.000) 4.111 5.778 ( -0.924 -0.973 0.000) 1.342 5.791 ( -0.274 -0.730 0.000) 0.780 5.843 ( -0.812 0.072 0.000) 0.815 5.901 ( 0.255 0.654 0.000) 0.702 5.938 ( 0.013 0.417 0.000) 0.417 5.943 ( 0.048 0.465 0.000) 0.468 8.559 ( -0.955 1.951 0.000) 2.172 8.686 ( 0.492 -2.020 0.000) 2.079 8.804 ( 0.676 3.108 0.000) 3.180 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 2.309 2.309 0.000) 3.266 1.338 ( 9.237 9.237 0.000) 13.062 1.634 ( -0.357 -0.357 0.000) 0.505 1.721 ( 3.514 3.514 0.000) 4.970 1.917 ( 2.202 2.202 0.000) 3.114 2.085 ( 1.644 1.644 0.000) 2.325 2.600 ( -6.093 -6.093 0.000) 8.617 2.896 ( 1.417 1.417 0.000) 2.004 3.175 ( 2.872 2.872 0.000) 4.061 3.926 ( -1.862 -1.862 0.000) 2.634 4.013 ( -3.654 -3.654 0.000) 5.167 4.542 ( -2.097 -2.097 0.000) 2.965 5.047 ( 0.202 0.202 0.000) 0.285 5.446 ( 3.110 3.110 0.000) 4.398 5.453 ( 2.959 2.959 0.000) 4.184 5.780 ( -1.036 -1.036 0.000) 1.465 5.786 ( -0.635 -0.635 0.000) 0.898 5.854 ( -0.866 -0.866 0.000) 1.225 5.905 ( 0.615 0.615 0.000) 0.870 5.943 ( 0.275 0.275 0.000) 0.389 5.947 ( 0.206 0.206 0.000) 0.292 8.620 ( -0.144 -0.144 0.000) 0.204 8.632 ( -0.364 -0.364 0.000) 0.515 8.830 ( 2.321 2.321 0.000) 3.282 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.646 -5.830 0.000) 5.866 1.482 ( 5.499 9.037 0.000) 10.579 1.580 ( -3.390 9.140 0.000) 9.749 1.813 ( 3.254 -3.669 0.000) 4.904 1.942 ( 0.466 5.027 0.000) 5.048 2.122 ( 1.784 -0.736 0.000) 1.929 2.497 ( -3.644 -8.163 0.000) 8.940 2.917 ( 0.592 1.753 0.000) 1.850 3.214 ( 1.040 3.854 0.000) 3.992 3.887 ( -1.417 0.451 0.000) 1.487 3.977 ( -0.639 -5.200 0.000) 5.239 4.513 ( -0.800 -1.985 0.000) 2.140 5.050 ( 0.120 0.600 0.000) 0.611 5.427 ( -0.655 7.550 0.000) 7.579 5.562 ( 3.524 -1.667 0.000) 3.899 5.760 ( -0.822 -0.931 0.000) 1.242 5.778 ( -0.239 -0.575 0.000) 0.623 5.838 ( -0.599 -0.619 0.000) 0.862 5.914 ( 0.285 0.644 0.000) 0.704 5.946 ( 0.033 0.383 0.000) 0.385 5.950 ( 0.094 0.230 0.000) 0.249 8.596 ( -0.805 1.742 0.000) 1.919 8.647 ( 0.589 -1.845 0.000) 1.937 8.862 ( 0.914 2.716 0.000) 2.866 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -2.812 -2.812 0.000) 3.977 1.628 ( 5.530 5.530 0.000) 7.821 1.707 ( 1.989 1.989 0.000) 2.812 1.757 ( -1.100 -1.100 0.000) 1.556 2.043 ( 4.293 4.293 0.000) 6.071 2.105 ( -0.248 -0.248 0.000) 0.351 2.349 ( -6.143 -6.143 0.000) 8.688 2.940 ( 0.651 0.651 0.000) 0.921 3.268 ( 1.543 1.543 0.000) 2.183 3.892 ( -0.245 -0.245 0.000) 0.347 3.906 ( -1.650 -1.650 0.000) 2.334 4.486 ( -0.740 -0.740 0.000) 1.047 5.059 ( 0.278 0.278 0.000) 0.393 5.538 ( 1.418 1.418 0.000) 2.006 5.539 ( 1.314 1.314 0.000) 1.859 5.743 ( -0.672 -0.672 0.000) 0.950 5.770 ( -0.215 -0.215 0.000) 0.304 5.824 ( -0.537 -0.537 0.000) 0.759 5.924 ( 0.299 0.299 0.000) 0.422 5.952 ( 0.113 0.113 0.000) 0.160 5.952 ( 0.065 0.065 0.000) 0.092 8.620 ( 0.072 0.072 0.000) 0.102 8.622 ( -0.127 -0.127 0.000) 0.179 8.900 ( 1.069 1.069 0.000) 1.511 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 8.948 8.948 8.948) 15.498 0.550 ( 8.948 8.948 8.948) 15.498 1.000 ( 15.793 15.793 15.793) 27.354 1.779 ( -1.392 -1.392 -1.392) 2.411 1.868 ( 1.439 1.439 1.439) 2.493 1.868 ( 1.439 1.439 1.439) 2.493 2.844 ( -0.734 -0.734 -0.734) 1.271 2.844 ( -0.734 -0.734 -0.734) 1.271 3.010 ( 1.784 1.784 1.784) 3.090 4.251 ( -3.691 -3.691 -3.691) 6.394 4.251 ( -3.691 -3.691 -3.691) 6.394 4.716 ( -3.011 -3.011 -3.011) 5.215 5.160 ( 2.004 2.004 2.004) 3.471 5.160 ( 2.004 2.004 2.004) 3.471 5.174 ( 2.195 2.195 2.195) 3.803 5.840 ( -0.577 -0.577 -0.577) 0.999 5.840 ( -0.577 -0.577 -0.577) 0.999 5.867 ( 0.326 0.326 0.326) 0.565 5.909 ( -0.457 -0.457 -0.457) 0.791 5.929 ( 0.185 0.185 0.185) 0.320 5.929 ( 0.185 0.185 0.185) 0.320 8.672 ( -0.252 -0.252 -0.252) 0.437 8.675 ( 0.149 0.149 0.149) 0.257 8.675 ( 0.149 0.149 0.149) 0.257 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 10.760 5.702 5.702) 13.446 0.789 ( 13.898 5.395 5.395) 15.855 1.325 ( 16.716 9.998 9.998) 21.894 1.752 ( -1.516 -2.379 -2.379) 3.690 1.857 ( -0.329 2.067 2.067) 2.941 1.943 ( 4.209 0.273 0.273) 4.227 2.821 ( -1.516 -1.316 -1.316) 2.401 2.831 ( -0.855 -0.892 -0.892) 1.524 3.051 ( 2.163 2.579 2.579) 4.241 4.106 ( -8.175 -1.357 -1.357) 8.398 4.220 ( -1.884 -4.395 -4.395) 6.495 4.658 ( -2.853 -3.253 -3.253) 5.413 5.140 ( -1.177 3.423 3.423) 4.982 5.149 ( -1.178 3.608 3.608) 5.237 5.332 ( 9.091 -0.809 -0.809) 9.163 5.825 ( -0.890 -0.548 -0.548) 1.180 5.825 ( -0.876 -0.547 -0.547) 1.169 5.876 ( 0.581 0.333 0.333) 0.748 5.895 ( -0.994 -0.281 -0.281) 1.070 5.932 ( 0.173 0.238 0.238) 0.378 5.933 ( 0.184 0.250 0.250) 0.398 8.631 ( -2.727 0.948 0.948) 3.039 8.694 ( 1.308 -0.183 -0.183) 1.333 8.699 ( 1.437 0.057 0.057) 1.440 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 8.625 3.866 3.866) 10.211 1.041 ( 11.590 6.114 6.114) 14.460 1.583 ( 8.183 2.500 2.500) 8.914 1.720 ( -1.768 -3.303 -3.303) 4.995 1.882 ( 4.095 3.068 3.068) 5.966 2.020 ( 3.563 -0.250 -0.250) 3.581 2.786 ( -2.089 -2.279 -2.279) 3.841 2.814 ( -0.802 -1.039 -1.039) 1.674 3.085 ( 1.230 3.712 3.712) 5.391 3.962 ( -6.352 -0.225 -0.225) 6.360 4.184 ( -1.674 -3.713 -3.713) 5.512 4.609 ( -2.152 -3.282 -3.282) 5.116 5.118 ( -1.065 3.466 3.466) 5.017 5.126 ( -1.111 3.639 3.639) 5.265 5.498 ( 7.772 -0.862 -0.862) 7.867 5.807 ( -0.970 -0.599 -0.599) 1.287 5.809 ( -0.741 -0.515 -0.515) 1.039 5.870 ( -1.563 0.021 0.021) 1.563 5.887 ( 0.550 0.382 0.382) 0.771 5.935 ( 0.109 0.301 0.301) 0.440 5.935 ( 0.062 0.299 0.299) 0.427 8.578 ( -2.544 1.234 1.234) 3.084 8.719 ( 1.208 0.095 0.095) 1.215 8.726 ( 1.275 0.396 0.396) 1.392 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 3.447 3.272 3.272) 5.771 1.208 ( 5.001 8.442 8.442) 12.944 1.638 ( -0.087 -3.001 -3.001) 4.245 1.691 ( -0.960 -4.007 -4.007) 5.747 1.992 ( 4.604 3.307 3.307) 6.563 2.070 ( 1.409 -0.647 -0.647) 1.680 2.749 ( -1.381 -3.206 -3.206) 4.740 2.802 ( -0.337 -1.195 -1.195) 1.723 3.097 ( 0.195 4.895 4.895) 6.925 3.877 ( -2.277 0.497 0.497) 2.382 4.161 ( -0.665 -3.218 -3.218) 4.599 4.579 ( -0.832 -3.222 -3.222) 4.631 5.103 ( -0.429 3.492 3.492) 4.957 5.111 ( -0.457 3.636 3.636) 5.162 5.615 ( 3.858 -0.967 -0.967) 4.094 5.788 ( -0.937 -0.774 -0.774) 1.440 5.799 ( -0.288 -0.492 -0.492) 0.753 5.842 ( -1.007 0.444 0.444) 1.186 5.895 ( 0.233 0.443 0.443) 0.668 5.935 ( -0.004 0.303 0.303) 0.429 5.936 ( 0.036 0.345 0.345) 0.489 8.542 ( -1.039 1.425 1.425) 2.267 8.736 ( 0.484 0.281 0.281) 0.627 8.744 ( 0.506 0.615 0.615) 1.007 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 8.904 8.904 3.542) 13.081 0.927 ( 10.102 10.102 0.566) 14.298 1.540 ( 10.873 10.873 9.688) 18.174 1.701 ( -2.895 -2.895 -2.599) 4.850 1.880 ( 0.436 0.436 2.293) 2.375 1.971 ( 2.673 2.673 -1.813) 4.192 2.773 ( -3.224 -3.224 -0.770) 4.624 2.823 ( -0.342 -0.342 -2.978) 3.017 3.110 ( 3.324 3.324 3.815) 6.054 4.054 ( -4.497 -4.497 -0.111) 6.361 4.135 ( -3.309 -3.309 -3.407) 5.789 4.596 ( -2.975 -2.975 -3.647) 5.567 5.132 ( -0.733 -0.733 7.276) 7.349 5.305 ( 3.888 3.888 -0.575) 5.528 5.316 ( 3.791 3.791 -0.575) 5.393 5.811 ( -0.836 -0.836 -0.491) 1.280 5.811 ( -0.867 -0.867 -0.540) 1.339 5.885 ( 0.606 0.606 0.397) 0.945 5.886 ( -0.687 -0.687 -0.086) 0.976 5.937 ( 0.240 0.240 0.313) 0.462 5.939 ( 0.297 0.297 0.190) 0.461 8.650 ( -0.502 -0.502 1.356) 1.531 8.664 ( -0.308 -0.308 1.530) 1.590 8.730 ( 2.031 2.031 -1.279) 3.144 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 7.357 7.651 0.827) 10.647 1.149 ( 11.382 5.495 0.990) 12.678 1.618 ( -3.515 -0.397 2.284) 4.210 1.710 ( 3.136 3.326 -0.604) 4.611 1.910 ( 3.711 0.144 3.345) 4.998 2.031 ( 3.395 1.452 -2.312) 4.357 2.703 ( -3.882 -5.480 -0.925) 6.780 2.815 ( -0.392 0.401 -4.516) 4.551 3.169 ( 2.585 4.696 5.209) 7.474 3.956 ( -4.810 -0.432 0.536) 4.859 4.095 ( -1.249 -5.023 -1.777) 5.472 4.547 ( -2.117 -2.960 -3.740) 5.218 5.119 ( -0.638 -0.170 6.944) 6.975 5.284 ( -1.297 8.908 -0.278) 9.006 5.475 ( 7.689 -1.430 -0.622) 7.845 5.793 ( -1.063 -0.861 -0.547) 1.473 5.796 ( -0.694 -0.789 -0.449) 1.143 5.868 ( -1.131 -0.282 0.161) 1.177 5.897 ( 0.610 0.645 0.458) 0.999 5.941 ( 0.143 0.340 0.350) 0.509 5.943 ( 0.159 0.400 0.209) 0.479 8.609 ( -2.199 1.920 1.679) 3.367 8.688 ( 1.419 -2.059 1.933) 3.161 8.769 ( 1.792 2.737 -1.110) 3.455 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.513 7.196 -0.548) 8.027 1.330 ( 6.363 1.762 2.375) 7.016 1.542 ( -3.441 -0.691 4.184) 5.461 1.715 ( -0.952 3.025 -7.405) 8.055 1.987 ( 2.505 -2.121 4.199) 5.329 2.092 ( 2.361 1.652 -2.285) 3.678 2.638 ( -2.221 -7.191 -0.869) 7.577 2.809 ( -0.195 0.885 -5.688) 5.760 3.203 ( 0.926 5.795 6.370) 8.662 3.890 ( -1.797 0.824 1.154) 2.289 4.080 ( -0.393 -4.860 -0.986) 4.975 4.518 ( -0.795 -2.893 -3.668) 4.739 5.110 ( -0.244 0.239 6.663) 6.672 5.265 ( -0.550 8.802 -0.059) 8.820 5.590 ( 3.701 -1.566 -0.651) 4.071 5.771 ( -0.973 -0.886 -0.634) 1.461 5.786 ( -0.267 -0.739 -0.419) 0.890 5.848 ( -0.709 0.097 0.412) 0.826 5.906 ( 0.275 0.694 0.511) 0.904 5.942 ( 0.008 0.386 0.350) 0.521 5.945 ( 0.059 0.468 0.242) 0.530 8.578 ( -0.904 2.209 1.857) 3.024 8.709 ( 0.575 -1.893 2.227) 2.979 8.794 ( 0.709 3.189 -0.992) 3.414 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 2.121 2.121 1.550) 3.376 1.296 ( 8.816 8.816 -3.278) 12.892 1.595 ( -1.014 -1.014 -3.867) 4.124 1.783 ( 2.109 2.109 5.347) 6.122 1.921 ( 1.920 1.920 0.330) 2.735 2.065 ( 1.982 1.982 -1.802) 3.332 2.588 ( -6.138 -6.138 -1.141) 8.755 2.822 ( 0.208 0.208 -6.488) 6.495 3.254 ( 3.909 3.909 6.777) 8.745 3.939 ( -1.519 -1.519 1.337) 2.530 4.014 ( -2.832 -2.832 0.057) 4.005 4.499 ( -1.995 -1.995 -3.870) 4.789 5.116 ( -0.091 -0.091 6.528) 6.530 5.444 ( 3.193 3.193 -0.269) 4.524 5.449 ( 3.033 3.033 -0.363) 4.305 5.775 ( -1.014 -1.014 -0.457) 1.506 5.781 ( -0.671 -0.671 -0.472) 1.060 5.858 ( -0.752 -0.752 0.339) 1.117 5.910 ( 0.649 0.649 0.527) 1.059 5.947 ( 0.265 0.265 0.331) 0.499 5.949 ( 0.219 0.219 0.227) 0.384 8.641 ( 0.035 0.035 2.136) 2.136 8.654 ( -0.207 -0.207 2.203) 2.223 8.820 ( 2.401 2.401 -0.950) 3.526 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.549 -5.868 1.229) 6.020 1.420 ( 3.069 9.343 -4.252) 10.714 1.602 ( 1.638 3.484 -2.039) 4.356 1.774 ( -1.735 2.119 -0.384) 2.766 1.969 ( 1.789 1.478 1.257) 2.639 2.106 ( 1.860 -0.069 -1.235) 2.234 2.487 ( -3.494 -8.268 -0.994) 9.031 2.824 ( 0.028 0.530 -7.833) 7.851 3.309 ( 1.559 4.900 7.941) 9.460 3.906 ( -1.256 0.752 1.816) 2.333 3.988 ( -0.391 -4.344 1.082) 4.493 4.472 ( -0.726 -1.858 -3.783) 4.277 5.115 ( -0.012 0.288 6.195) 6.201 5.426 ( -0.589 7.571 -0.090) 7.595 5.560 ( 3.558 -1.483 -0.270) 3.864 5.755 ( -0.878 -0.846 -0.507) 1.320 5.772 ( -0.250 -0.705 -0.494) 0.896 5.844 ( -0.523 -0.525 0.509) 0.900 5.920 ( 0.302 0.676 0.576) 0.938 5.949 ( 0.024 0.360 0.308) 0.474 5.952 ( 0.103 0.244 0.258) 0.369 8.620 ( -0.756 1.962 2.332) 3.140 8.672 ( 0.673 -1.732 2.474) 3.094 8.854 ( 0.946 2.794 -0.838) 3.066 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -2.929 -2.929 0.922) 4.244 1.584 ( 5.860 5.860 -4.747) 9.550 1.643 ( 1.581 1.581 -6.345) 6.727 1.766 ( -2.337 -2.337 1.296) 3.550 2.045 ( 4.294 4.294 0.116) 6.074 2.102 ( 0.158 0.158 -0.185) 0.290 2.339 ( -6.044 -6.044 -0.943) 8.599 2.829 ( 0.126 0.126 -9.140) 9.142 3.379 ( 2.056 2.056 9.105) 9.559 3.914 ( -0.124 -0.124 2.217) 2.224 3.928 ( -1.409 -1.409 2.114) 2.905 4.448 ( -0.653 -0.653 -3.660) 3.774 5.120 ( 0.142 0.142 5.833) 5.837 5.538 ( 1.472 1.472 0.014) 2.082 5.539 ( 1.396 1.396 -0.016) 1.974 5.739 ( -0.679 -0.679 -0.428) 1.051 5.762 ( -0.320 -0.320 -0.704) 0.837 5.832 ( -0.452 -0.452 0.647) 0.910 5.930 ( 0.315 0.315 0.624) 0.767 5.954 ( 0.101 0.101 0.288) 0.321 5.955 ( 0.072 0.072 0.268) 0.287 8.646 ( 0.143 0.143 2.631) 2.639 8.649 ( -0.065 -0.065 2.639) 2.641 8.893 ( 1.100 1.100 -0.729) 1.717 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 6.428 6.428 6.428) 11.134 1.001 ( 6.428 6.428 6.428) 11.134 1.641 ( -3.467 -3.467 -3.467) 6.005 1.735 ( 9.157 9.157 9.157) 15.860 1.929 ( 0.349 0.349 0.349) 0.604 1.929 ( 0.349 0.349 0.349) 0.604 2.752 ( -2.792 -2.792 -2.792) 4.837 2.752 ( -2.792 -2.792 -2.792) 4.837 3.196 ( 4.827 4.827 4.827) 8.361 4.052 ( -2.395 -2.395 -2.395) 4.148 4.052 ( -2.395 -2.395 -2.395) 4.148 4.526 ( -3.323 -3.323 -3.323) 5.756 5.290 ( 2.404 2.404 2.404) 4.165 5.290 ( 2.404 2.404 2.404) 4.165 5.305 ( 2.220 2.220 2.220) 3.845 5.798 ( -0.800 -0.800 -0.800) 1.385 5.798 ( -0.800 -0.800 -0.800) 1.385 5.881 ( -0.407 -0.407 -0.407) 0.706 5.896 ( 0.669 0.669 0.669) 1.158 5.943 ( 0.310 0.310 0.310) 0.537 5.943 ( 0.310 0.310 0.310) 0.537 8.679 ( 0.664 0.664 0.664) 1.150 8.703 ( 0.878 0.878 0.878) 1.522 8.703 ( 0.878 0.878 0.878) 1.522 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 5.851 4.713 4.713) 8.869 1.176 ( 10.074 1.770 1.770) 10.381 1.571 ( -3.742 -4.288 -4.288) 7.126 1.798 ( -2.735 6.533 6.533) 9.635 1.972 ( 6.297 1.611 1.611) 6.697 1.974 ( 2.039 -1.939 -1.939) 3.417 2.665 ( -4.577 -3.768 -3.768) 7.024 2.725 ( -1.383 -3.876 -3.876) 5.654 3.284 ( 4.014 6.353 6.353) 9.841 3.969 ( -3.692 0.714 0.714) 3.827 4.052 ( 0.035 -2.478 -2.478) 3.505 4.473 ( -2.186 -3.555 -3.555) 5.483 5.273 ( -0.838 4.263 4.263) 6.087 5.280 ( -0.969 4.068 4.068) 5.835 5.459 ( 7.655 -1.033 -1.033) 7.793 5.780 ( -1.099 -0.756 -0.756) 1.534 5.784 ( -0.636 -0.743 -0.743) 1.228 5.869 ( -0.824 -0.089 -0.089) 0.833 5.909 ( 0.672 0.725 0.725) 1.226 5.948 ( 0.152 0.367 0.367) 0.541 5.949 ( 0.237 0.379 0.379) 0.586 8.652 ( -1.860 2.564 2.564) 4.076 8.731 ( 1.871 0.569 0.569) 2.037 8.747 ( 2.064 0.653 0.653) 2.261 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 3.059 3.757 3.757) 6.130 1.345 ( 5.993 -1.683 -1.683) 6.448 1.508 ( -2.218 -5.107 -5.107) 7.555 1.725 ( -3.358 6.654 6.654) 9.992 2.003 ( 0.798 -2.684 -2.684) 3.879 2.074 ( 3.191 1.103 1.103) 3.552 2.593 ( -2.363 -4.735 -4.735) 7.101 2.704 ( -0.609 -4.117 -4.117) 5.854 3.340 ( 1.598 7.424 7.424) 10.620 3.919 ( -1.368 1.715 1.715) 2.784 4.053 ( 0.040 -1.776 -1.776) 2.512 4.444 ( -0.776 -3.604 -3.604) 5.155 5.261 ( -0.340 4.394 4.394) 6.224 5.266 ( -0.413 4.161 4.161) 5.899 5.573 ( 3.668 -1.063 -1.063) 3.964 5.757 ( -1.016 -0.774 -0.774) 1.493 5.776 ( -0.244 -0.690 -0.690) 1.006 5.854 ( -0.536 0.159 0.159) 0.581 5.919 ( 0.311 0.772 0.772) 1.136 5.950 ( 0.002 0.403 0.403) 0.570 5.952 ( 0.091 0.425 0.425) 0.608 8.625 ( -0.776 2.850 2.850) 4.104 8.757 ( 0.764 0.852 0.852) 1.426 8.776 ( 0.815 0.980 0.980) 1.608 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.610 1.610 2.338) 3.264 1.246 ( 6.307 6.307 -1.543) 9.051 1.499 ( -2.840 -2.840 -5.739) 7.004 1.884 ( -0.771 -0.771 4.276) 4.413 1.927 ( 1.301 1.301 0.213) 1.852 2.033 ( 3.343 3.343 -0.840) 4.801 2.559 ( -6.180 -6.180 -1.807) 8.925 2.678 ( -1.572 -1.572 -8.055) 8.357 3.399 ( 5.332 5.332 7.858) 10.891 3.973 ( -0.727 -0.727 2.009) 2.257 4.015 ( -0.852 -0.852 -0.030) 1.205 4.417 ( -2.245 -2.245 -4.252) 5.307 5.267 ( -0.424 -0.424 8.599) 8.620 5.437 ( 3.403 3.403 -0.447) 4.833 5.440 ( 3.237 3.237 -0.621) 4.620 5.764 ( -0.960 -0.960 -0.621) 1.493 5.770 ( -0.682 -0.682 -0.735) 1.213 5.863 ( -0.566 -0.566 0.093) 0.806 5.923 ( 0.713 0.713 0.791) 1.282 5.955 ( 0.269 0.269 0.440) 0.582 5.955 ( 0.251 0.251 0.365) 0.509 8.695 ( 0.495 0.495 3.233) 3.308 8.709 ( 0.186 0.186 3.359) 3.369 8.796 ( 2.593 2.593 -1.460) 3.948 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.338 -6.201 1.999) 6.524 1.345 ( 2.750 5.590 -3.669) 7.230 1.473 ( 0.050 0.223 -9.067) 9.070 1.835 ( -2.047 2.472 4.970) 5.916 1.965 ( 1.087 1.067 -1.531) 2.159 2.093 ( 2.161 0.575 -0.064) 2.237 2.460 ( -3.260 -8.060 -1.823) 8.884 2.657 ( -0.597 -1.429 -9.015) 9.147 3.475 ( 2.200 6.300 8.873) 11.102 3.950 ( -0.906 1.446 2.608) 3.117 4.014 ( 0.184 -2.193 1.416) 2.617 4.388 ( -0.756 -2.185 -4.608) 5.155 5.261 ( -0.171 -0.091 8.426) 8.429 5.424 ( -0.417 7.621 -0.175) 7.635 5.552 ( 3.641 -1.006 -0.459) 3.805 5.743 ( -0.973 -0.714 -0.662) 1.377 5.761 ( -0.233 -0.832 -0.678) 1.098 5.852 ( -0.428 -0.437 0.202) 0.644 5.934 ( 0.337 0.738 0.837) 1.166 5.957 ( 0.017 0.342 0.431) 0.550 5.959 ( 0.120 0.270 0.421) 0.515 8.679 ( -0.632 2.507 3.555) 4.395 8.735 ( 0.880 -1.425 3.744) 4.102 8.832 ( 1.030 2.973 -1.290) 3.401 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -3.229 -3.229 1.432) 4.786 1.450 ( 3.591 3.591 -8.724) 10.095 1.481 ( 0.518 0.518 -9.937) 9.964 1.816 ( -1.846 -1.846 3.933) 4.721 2.045 ( 4.334 4.334 -0.074) 6.129 2.101 ( 0.528 0.528 0.023) 0.747 2.316 ( -5.824 -5.824 -1.388) 8.353 2.639 ( -0.485 -0.485 -10.249) 10.272 3.567 ( 2.738 2.738 9.926) 10.654 3.968 ( 0.140 0.140 3.146) 3.152 3.979 ( -0.835 -0.835 2.984) 3.209 4.361 ( -0.684 -0.684 -5.139) 5.230 5.260 ( -0.034 -0.034 8.229) 8.229 5.538 ( 1.607 1.607 -0.039) 2.273 5.538 ( 1.607 1.607 -0.037) 2.273 5.729 ( -0.700 -0.700 -0.583) 1.149 5.747 ( -0.435 -0.435 -0.787) 0.999 5.842 ( -0.398 -0.398 0.202) 0.598 5.945 ( 0.355 0.355 0.884) 1.017 5.962 ( 0.088 0.088 0.427) 0.444 5.962 ( 0.078 0.078 0.451) 0.464 8.713 ( 0.317 0.317 3.998) 4.023 8.715 ( 0.089 0.089 4.009) 4.011 8.874 ( 1.179 1.179 -1.136) 2.018 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 1.030 1.030 1.030) 1.784 1.236 ( 1.030 1.030 1.030) 1.784 1.392 ( -4.838 -4.838 -4.838) 8.379 1.929 ( 0.453 0.453 0.453) 0.785 1.929 ( 0.453 0.453 0.453) 0.785 2.053 ( 2.440 2.440 2.440) 4.225 2.524 ( -4.626 -4.626 -4.626) 8.012 2.524 ( -4.626 -4.626 -4.626) 8.012 3.541 ( 6.574 6.574 6.574) 11.387 4.010 ( 0.614 0.614 0.614) 1.063 4.010 ( 0.614 0.614 0.614) 1.063 4.345 ( -3.002 -3.002 -3.002) 5.199 5.427 ( 2.053 2.053 2.053) 3.556 5.428 ( 2.285 2.285 2.285) 3.958 5.428 ( 2.285 2.285 2.285) 3.958 5.753 ( -0.762 -0.762 -0.762) 1.320 5.753 ( -0.762 -0.762 -0.762) 1.320 5.859 ( -0.482 -0.482 -0.482) 0.836 5.939 ( 0.749 0.749 0.749) 1.298 5.962 ( 0.305 0.305 0.305) 0.528 5.962 ( 0.305 0.305 0.305) 0.528 8.751 ( 1.663 1.663 1.663) 2.881 8.772 ( 1.393 1.393 1.393) 2.413 8.772 ( 1.393 1.393 1.393) 2.413 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.320 -2.908 -2.908) 4.125 1.254 ( 0.081 -2.227 -2.227) 3.150 1.331 ( -1.312 -4.110 -4.110) 5.959 1.929 ( -0.007 0.236 0.236) 0.334 1.941 ( 0.456 3.952 3.952) 5.607 2.097 ( 1.567 0.312 0.312) 1.628 2.408 ( -3.721 -4.500 -4.500) 7.372 2.501 ( -0.672 -5.999 -5.999) 8.510 3.636 ( 2.816 7.571 7.571) 11.071 3.998 ( -0.555 2.141 2.141) 3.078 4.034 ( 0.676 0.504 0.504) 0.983 4.306 ( -1.044 -3.658 -3.658) 5.277 5.418 ( -0.256 3.681 3.681) 5.212 5.422 ( -0.177 3.796 3.796) 5.372 5.543 ( 3.736 -0.444 -0.444) 3.789 5.731 ( -1.027 -0.587 -0.587) 1.321 5.746 ( -0.185 -0.853 -0.853) 1.220 5.849 ( -0.418 -0.511 -0.511) 0.836 5.950 ( 0.360 0.762 0.762) 1.136 5.965 ( 0.034 0.366 0.366) 0.519 5.967 ( 0.133 0.320 0.320) 0.471 8.745 ( -0.491 3.105 3.105) 4.419 8.799 ( 1.076 1.205 1.205) 2.016 8.813 ( 1.155 0.900 0.900) 1.719 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -3.577 -3.577 1.282) 5.218 1.276 ( 0.531 0.531 -8.623) 8.656 1.288 ( -0.813 -0.813 -9.389) 9.459 1.914 ( -0.395 -0.395 6.150) 6.175 2.043 ( 4.414 4.414 -0.182) 6.245 2.103 ( 0.347 0.347 0.142) 0.511 2.290 ( -5.612 -5.612 -1.181) 8.024 2.445 ( -0.971 -0.971 -9.808) 9.903 3.749 ( 3.549 3.549 8.866) 10.188 4.025 ( 0.384 0.384 2.563) 2.620 4.033 ( -0.137 -0.137 2.347) 2.355 4.257 ( -1.315 -1.315 -5.534) 5.838 5.417 ( -0.082 -0.082 7.689) 7.690 5.537 ( 1.845 1.845 -0.086) 2.611 5.537 ( 1.771 1.771 -0.045) 2.505 5.718 ( -0.730 -0.730 -0.462) 1.130 5.731 ( -0.449 -0.449 -0.884) 1.089 5.837 ( -0.479 -0.479 -0.708) 0.980 5.962 ( 0.376 0.376 0.743) 0.914 5.970 ( 0.106 0.106 0.388) 0.415 5.970 ( 0.082 0.082 0.388) 0.405 8.788 ( 0.511 0.511 3.481) 3.556 8.790 ( 0.258 0.258 3.493) 3.512 8.852 ( 1.270 1.270 -1.017) 2.064 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -2.265 -2.265 -2.265) 3.922 1.150 ( -2.265 -2.265 -2.265) 3.922 1.153 ( -2.657 -2.657 -2.657) 4.602 2.040 ( 2.954 2.954 2.954) 5.117 2.040 ( 2.954 2.954 2.954) 5.117 2.105 ( 0.068 0.068 0.068) 0.117 2.274 ( -3.808 -3.808 -3.808) 6.596 2.274 ( -3.808 -3.808 -3.808) 6.596 3.893 ( 5.289 5.289 5.289) 9.161 4.060 ( 0.668 0.668 0.668) 1.157 4.060 ( 0.668 0.668 0.668) 1.157 4.161 ( -3.582 -3.582 -3.582) 6.205 5.534 ( 1.367 1.367 1.367) 2.369 5.537 ( 1.243 1.243 1.243) 2.154 5.537 ( 1.243 1.243 1.243) 2.154 5.712 ( -0.558 -0.558 -0.558) 0.967 5.712 ( -0.558 -0.558 -0.558) 0.967 5.821 ( -0.674 -0.674 -0.674) 1.168 5.972 ( 0.335 0.335 0.335) 0.580 5.975 ( 0.130 0.130 0.130) 0.224 5.975 ( 0.130 0.130 0.130) 0.224 8.835 ( 0.929 0.929 0.929) 1.609 8.839 ( 0.701 0.701 0.701) 1.214 8.839 ( 0.701 0.701 0.701) 1.214 =================== 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 3/17496 10.0 373.138 373.138 373.138 -0.000 -0.000 0.000 3/17496 20.0 120.672 120.672 120.672 -0.000 0.000 0.000 3/17496 30.0 72.950 72.950 72.950 0.000 0.000 0.000 3/17496 40.0 52.156 52.156 52.156 0.000 0.000 0.000 3/17496 50.0 39.999 39.999 39.999 0.000 0.000 0.000 3/17496 60.0 32.137 32.137 32.137 0.000 0.000 0.000 3/17496 70.0 26.748 26.748 26.748 0.000 0.000 0.000 3/17496 80.0 22.879 22.879 22.879 0.000 0.000 0.000 3/17496 90.0 19.988 19.988 19.988 0.000 0.000 0.000 3/17496 100.0 17.755 17.755 17.755 0.000 0.000 0.000 3/17496 110.0 15.982 15.982 15.982 0.000 0.000 0.000 3/17496 120.0 14.539 14.539 14.539 0.000 0.000 0.000 3/17496 130.0 13.343 13.343 13.343 0.000 0.000 0.000 3/17496 140.0 12.334 12.334 12.334 0.000 0.000 0.000 3/17496 150.0 11.472 11.472 11.472 0.000 0.000 0.000 3/17496 160.0 10.726 10.726 10.726 0.000 0.000 0.000 3/17496 170.0 10.074 10.074 10.074 0.000 0.000 0.000 3/17496 180.0 9.499 9.499 9.499 0.000 0.000 0.000 3/17496 190.0 8.988 8.988 8.988 0.000 0.000 0.000 3/17496 200.0 8.530 8.530 8.530 0.000 0.000 0.000 3/17496 210.0 8.118 8.118 8.118 0.000 0.000 0.000 3/17496 220.0 7.744 7.744 7.744 0.000 0.000 0.000 3/17496 230.0 7.405 7.405 7.405 0.000 0.000 0.000 3/17496 240.0 7.094 7.094 7.094 0.000 0.000 0.000 3/17496 250.0 6.809 6.809 6.809 0.000 0.000 0.000 3/17496 260.0 6.546 6.546 6.546 0.000 0.000 0.000 3/17496 270.0 6.303 6.303 6.303 0.000 0.000 0.000 3/17496 280.0 6.078 6.078 6.078 0.000 0.000 0.000 3/17496 290.0 5.869 5.869 5.869 0.000 0.000 0.000 3/17496 300.0 5.673 5.673 5.673 0.000 0.000 0.000 3/17496 310.0 5.491 5.491 5.491 0.000 0.000 0.000 3/17496 320.0 5.320 5.320 5.320 0.000 0.000 0.000 3/17496 330.0 5.159 5.159 5.159 0.000 0.000 0.000 3/17496 340.0 5.008 5.008 5.008 0.000 0.000 0.000 3/17496 350.0 4.866 4.866 4.866 0.000 0.000 0.000 3/17496 360.0 4.732 4.732 4.732 0.000 0.000 0.000 3/17496 370.0 4.605 4.605 4.605 0.000 0.000 0.000 3/17496 380.0 4.484 4.484 4.484 0.000 0.000 0.000 3/17496 390.0 4.370 4.370 4.370 0.000 0.000 0.000 3/17496 400.0 4.262 4.262 4.262 0.000 0.000 0.000 3/17496 410.0 4.158 4.158 4.158 0.000 0.000 0.000 3/17496 420.0 4.060 4.060 4.060 0.000 0.000 0.000 3/17496 430.0 3.967 3.967 3.967 0.000 0.000 0.000 3/17496 440.0 3.877 3.877 3.877 0.000 0.000 0.000 3/17496 450.0 3.792 3.792 3.792 0.000 0.000 0.000 3/17496 460.0 3.710 3.710 3.710 0.000 0.000 0.000 3/17496 470.0 3.632 3.632 3.632 0.000 0.000 0.000 3/17496 480.0 3.557 3.557 3.557 0.000 0.000 0.000 3/17496 490.0 3.485 3.485 3.485 0.000 0.000 0.000 3/17496 500.0 3.416 3.416 3.416 0.000 0.000 0.000 3/17496 510.0 3.349 3.349 3.349 0.000 0.000 0.000 3/17496 520.0 3.285 3.285 3.285 0.000 0.000 0.000 3/17496 530.0 3.224 3.224 3.224 0.000 0.000 0.000 3/17496 540.0 3.165 3.165 3.165 0.000 0.000 0.000 3/17496 550.0 3.108 3.108 3.108 0.000 0.000 0.000 3/17496 560.0 3.053 3.053 3.053 0.000 0.000 0.000 3/17496 570.0 3.000 3.000 3.000 0.000 0.000 0.000 3/17496 580.0 2.948 2.948 2.948 0.000 0.000 0.000 3/17496 590.0 2.899 2.899 2.899 0.000 0.000 0.000 3/17496 600.0 2.851 2.851 2.851 0.000 0.000 0.000 3/17496 610.0 2.805 2.805 2.805 0.000 0.000 0.000 3/17496 620.0 2.760 2.760 2.760 0.000 0.000 0.000 3/17496 630.0 2.716 2.716 2.716 0.000 0.000 0.000 3/17496 640.0 2.674 2.674 2.674 0.000 0.000 0.000 3/17496 650.0 2.634 2.634 2.634 0.000 0.000 0.000 3/17496 660.0 2.594 2.594 2.594 0.000 0.000 0.000 3/17496 670.0 2.556 2.556 2.556 0.000 0.000 0.000 3/17496 680.0 2.518 2.518 2.518 0.000 0.000 0.000 3/17496 690.0 2.482 2.482 2.482 0.000 0.000 0.000 3/17496 700.0 2.447 2.447 2.447 0.000 0.000 0.000 3/17496 710.0 2.413 2.413 2.413 0.000 0.000 0.000 3/17496 720.0 2.380 2.380 2.380 0.000 0.000 0.000 3/17496 730.0 2.347 2.347 2.347 0.000 0.000 0.000 3/17496 740.0 2.316 2.316 2.316 0.000 0.000 0.000 3/17496 750.0 2.285 2.285 2.285 0.000 0.000 0.000 3/17496 760.0 2.255 2.255 2.255 0.000 0.000 0.000 3/17496 770.0 2.226 2.226 2.226 0.000 0.000 0.000 3/17496 780.0 2.198 2.198 2.198 0.000 0.000 0.000 3/17496 790.0 2.171 2.171 2.171 0.000 0.000 0.000 3/17496 800.0 2.144 2.144 2.144 0.000 0.000 0.000 3/17496 810.0 2.117 2.117 2.117 0.000 0.000 0.000 3/17496 820.0 2.092 2.092 2.092 0.000 0.000 0.000 3/17496 830.0 2.067 2.067 2.067 0.000 0.000 0.000 3/17496 840.0 2.042 2.042 2.042 0.000 0.000 0.000 3/17496 850.0 2.019 2.019 2.019 0.000 0.000 0.000 3/17496 860.0 1.995 1.995 1.995 0.000 0.000 0.000 3/17496 870.0 1.972 1.972 1.972 0.000 0.000 0.000 3/17496 880.0 1.950 1.950 1.950 0.000 0.000 0.000 3/17496 890.0 1.929 1.929 1.929 0.000 0.000 0.000 3/17496 900.0 1.907 1.907 1.907 0.000 0.000 0.000 3/17496 910.0 1.886 1.886 1.886 0.000 0.000 0.000 3/17496 920.0 1.866 1.866 1.866 0.000 0.000 0.000 3/17496 930.0 1.846 1.846 1.846 0.000 0.000 0.000 3/17496 940.0 1.827 1.827 1.827 0.000 0.000 0.000 3/17496 950.0 1.808 1.808 1.808 0.000 0.000 0.000 3/17496 960.0 1.789 1.789 1.789 0.000 0.000 0.000 3/17496 970.0 1.771 1.771 1.771 0.000 0.000 0.000 3/17496 980.0 1.753 1.753 1.753 0.000 0.000 0.000 3/17496 990.0 1.735 1.735 1.735 0.000 0.000 0.000 3/17496 1000.0 1.718 1.718 1.718 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:54:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|