----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:12:48]------------------------- 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: Pm-3m (221) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.854779850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.854779850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.854779850000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 *4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 *5 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 7 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.854779850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.854779850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.854779850000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 2 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 *4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 4 *5 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 6 7 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.709559700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.709559700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.709559700000000 Atomic positions (fractional): *1 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 2 10 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 2 11 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 2 12 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 2 13 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 2 14 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 2 15 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 2 16 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 2 17 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 3 18 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 3 19 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 3 20 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 3 21 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 3 22 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 3 23 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 3 24 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 3 *25 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 4 26 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 4 27 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 4 28 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 4 29 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 4 30 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 4 31 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 4 32 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 4 *33 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 5 34 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 5 35 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 5 36 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 5 37 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 5 38 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 5 39 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 5 40 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 5 41 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 6 42 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 6 43 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 6 44 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 6 45 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 6 46 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 6 47 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 6 48 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 6 49 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 7 50 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 7 51 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 7 52 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 7 53 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 7 54 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 7 55 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 7 56 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 -------------------------- Born effective charges -------------------------- 1 Ca 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 2 Ca 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 3 Ca 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 4 As -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 5 Br -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 6 Br -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 7 Br -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 80 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.016 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 1974/1974 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 80 Number of blocks in projector: 80 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 67 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 5 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 3 Use standard eigh solver. Tree of FC basis block matrices: - (80, 75), data: False |-- (3, 3), data: True |-- (5, 5), data: True |-- (5, 5), data: True |-- (67, 62), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 06:12:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:12:51]------------------------- 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: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.854779850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.854779850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.854779850000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 5 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 7 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.709559700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.709559700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.709559700000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 9 10 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 9 11 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 9 12 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 9 13 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 9 14 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 9 15 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 9 16 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 9 17 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 17 18 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 17 19 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 17 20 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 17 21 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 17 22 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 17 23 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 17 24 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 17 25 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 25 26 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 25 27 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 25 28 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 25 29 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 25 30 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 25 31 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 25 32 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 25 33 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 33 34 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 33 35 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 33 36 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 33 37 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 33 38 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 33 39 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 33 40 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 33 41 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 41 42 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 41 43 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 41 44 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 41 45 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 41 46 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 41 47 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 41 48 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 41 49 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 49 50 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 49 51 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 49 52 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 49 53 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 49 54 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 49 55 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 49 56 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 -------------------------- Born effective charges -------------------------- 1 Ca 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 2 Ca 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 3 Ca 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 4 As -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 5 Br -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 6 Br -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 7 Br -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: -0.00000024 (yyy) -0.00000024 (yyy) -0.00000024 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 06:12:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:12:54]------------------------- 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: Pm-3m (221) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.854779850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.854779850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.854779850000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 4 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 5 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 7 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.709559700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.709559700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.709559700000000 Atomic positions (fractional): 1 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 1 6 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 1 7 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 1 8 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 1 9 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 9 10 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 9 11 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 9 12 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 9 13 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 9 14 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 9 15 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 9 16 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 9 17 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 17 18 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 17 19 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 17 20 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 17 21 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 17 22 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 17 23 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 17 24 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 17 25 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 25 26 As 0.50000000000000 0.00000000000000 0.00000000000000 74.922 > 25 27 As 0.00000000000000 0.50000000000000 0.00000000000000 74.922 > 25 28 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 25 29 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 25 30 As 0.50000000000000 0.00000000000000 0.50000000000000 74.922 > 25 31 As 0.00000000000000 0.50000000000000 0.50000000000000 74.922 > 25 32 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 25 33 Br 0.00000000000000 0.25000000000000 0.25000000000000 79.904 > 33 34 Br 0.50000000000000 0.25000000000000 0.25000000000000 79.904 > 33 35 Br 0.00000000000000 0.75000000000000 0.25000000000000 79.904 > 33 36 Br 0.50000000000000 0.75000000000000 0.25000000000000 79.904 > 33 37 Br 0.00000000000000 0.25000000000000 0.75000000000000 79.904 > 33 38 Br 0.50000000000000 0.25000000000000 0.75000000000000 79.904 > 33 39 Br 0.00000000000000 0.75000000000000 0.75000000000000 79.904 > 33 40 Br 0.50000000000000 0.75000000000000 0.75000000000000 79.904 > 33 41 Br 0.25000000000000 0.00000000000000 0.25000000000000 79.904 > 41 42 Br 0.75000000000000 0.00000000000000 0.25000000000000 79.904 > 41 43 Br 0.25000000000000 0.50000000000000 0.25000000000000 79.904 > 41 44 Br 0.75000000000000 0.50000000000000 0.25000000000000 79.904 > 41 45 Br 0.25000000000000 0.00000000000000 0.75000000000000 79.904 > 41 46 Br 0.75000000000000 0.00000000000000 0.75000000000000 79.904 > 41 47 Br 0.25000000000000 0.50000000000000 0.75000000000000 79.904 > 41 48 Br 0.75000000000000 0.50000000000000 0.75000000000000 79.904 > 41 49 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 49 50 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 49 51 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 49 52 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 49 53 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 49 54 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 49 55 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 49 56 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 0.0000000 0.0000000 0.0000000 6.0642423 -------------------------- Born effective charges -------------------------- 1 Ca 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 2 Ca 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 0.0000000 0.0000000 0.0000000 2.2967724 3 Ca 2.2967724 0.0000000 0.0000000 0.0000000 2.2967724 0.0000000 0.0000000 0.0000000 3.1811111 4 As -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 0.0000000 0.0000000 0.0000000 -3.5017278 5 Br -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 6 Br -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 0.0000000 0.0000000 0.0000000 -1.9617126 7 Br -1.9617126 0.0000000 0.0000000 0.0000000 -1.9617126 0.0000000 0.0000000 0.0000000 -0.3495028 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000024 (yyy) -0.00000024 (yyy) -0.00000024 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: 0.71, Number of G-points: 305, Lambda: 0.18 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: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-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 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 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: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 19.758 0.000 0.000) 19.758 0.396 ( 19.758 0.000 0.000) 19.758 0.845 ( 28.601 0.000 0.000) 28.601 1.183 ( 2.260 0.000 0.000) 2.260 1.183 ( 2.260 0.000 0.000) 2.260 1.348 ( 25.484 0.000 0.000) 25.484 1.983 ( 1.434 0.000 0.000) 1.434 1.983 ( 1.434 0.000 0.000) 1.434 2.215 ( 23.518 0.000 0.000) 23.518 3.259 ( -1.319 0.000 0.000) 1.319 3.259 ( -1.319 0.000 0.000) 1.319 3.448 ( 17.657 0.000 0.000) 17.657 5.122 ( 0.496 0.000 0.000) 0.496 5.122 ( 0.496 0.000 0.000) 0.496 5.128 ( 1.043 0.000 0.000) 1.043 5.164 ( 0.293 0.000 0.000) 0.293 5.164 ( 0.293 0.000 0.000) 0.293 5.657 ( -3.500 0.000 0.000) 3.500 5.973 ( 0.360 0.000 0.000) 0.360 5.973 ( 0.360 0.000 0.000) 0.360 7.537 ( -8.628 0.000 0.000) 8.628 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 14.863 0.000 0.000) 14.863 0.729 ( 14.863 0.000 0.000) 14.863 1.068 ( 4.295 0.000 0.000) 4.295 1.242 ( 3.866 0.000 0.000) 3.866 1.242 ( 3.866 0.000 0.000) 3.866 2.024 ( 2.855 0.000 0.000) 2.855 2.024 ( 2.855 0.000 0.000) 2.855 2.125 ( 46.172 0.000 0.000) 46.172 2.748 ( 29.899 0.000 0.000) 29.899 3.223 ( -2.338 0.000 0.000) 2.338 3.223 ( -2.338 0.000 0.000) 2.338 3.877 ( 25.118 0.000 0.000) 25.118 5.134 ( 0.737 0.000 0.000) 0.737 5.134 ( 0.737 0.000 0.000) 0.737 5.150 ( 1.122 0.000 0.000) 1.122 5.171 ( 0.463 0.000 0.000) 0.463 5.171 ( 0.463 0.000 0.000) 0.463 5.574 ( -4.444 0.000 0.000) 4.444 5.982 ( 0.561 0.000 0.000) 0.561 5.982 ( 0.561 0.000 0.000) 0.561 7.295 ( -16.778 0.000 0.000) 16.778 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 8.219 0.000 0.000) 8.219 0.949 ( 8.219 0.000 0.000) 8.219 1.123 ( 2.018 0.000 0.000) 2.018 1.319 ( 3.886 0.000 0.000) 3.886 1.319 ( 3.886 0.000 0.000) 3.886 2.087 ( 3.487 0.000 0.000) 3.487 2.087 ( 3.487 0.000 0.000) 3.487 2.955 ( 40.027 0.000 0.000) 40.027 3.175 ( -2.509 0.000 0.000) 2.509 3.175 ( -2.509 0.000 0.000) 2.509 3.267 ( 23.234 0.000 0.000) 23.234 4.277 ( 12.833 0.000 0.000) 12.833 5.148 ( 0.623 0.000 0.000) 0.623 5.148 ( 0.623 0.000 0.000) 0.623 5.164 ( 0.264 0.000 0.000) 0.264 5.180 ( 0.423 0.000 0.000) 0.423 5.180 ( 0.423 0.000 0.000) 0.423 5.561 ( 6.207 0.000 0.000) 6.207 5.992 ( 0.503 0.000 0.000) 0.503 5.992 ( 0.503 0.000 0.000) 0.503 6.908 ( -23.665 0.000 0.000) 23.665 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 2.464 0.000 0.000) 2.464 1.048 ( 2.464 0.000 0.000) 2.464 1.149 ( 0.684 0.000 0.000) 0.684 1.375 ( 1.604 0.000 0.000) 1.604 1.375 ( 1.604 0.000 0.000) 1.604 2.141 ( 1.726 0.000 0.000) 1.726 2.141 ( 1.726 0.000 0.000) 1.726 3.138 ( -1.161 0.000 0.000) 1.161 3.138 ( -1.161 0.000 0.000) 1.161 3.581 ( 8.798 0.000 0.000) 8.798 3.588 ( 23.513 0.000 0.000) 23.513 4.293 ( -7.631 0.000 0.000) 7.631 5.156 ( 0.239 0.000 0.000) 0.239 5.156 ( 0.239 0.000 0.000) 0.239 5.163 ( -0.193 0.000 0.000) 0.193 5.186 ( 0.172 0.000 0.000) 0.172 5.186 ( 0.172 0.000 0.000) 0.172 5.864 ( 23.198 0.000 0.000) 23.198 5.999 ( 0.201 0.000 0.000) 0.201 5.999 ( 0.201 0.000 0.000) 0.201 6.419 ( -26.497 0.000 0.000) 26.497 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 13.503 13.503 0.000) 19.097 0.778 ( 13.011 13.011 0.000) 18.400 0.970 ( 13.228 13.228 0.000) 18.708 1.210 ( 2.844 2.844 0.000) 4.023 1.273 ( 9.801 9.801 0.000) 13.861 1.489 ( 21.003 21.003 0.000) 29.703 1.995 ( 1.280 1.280 0.000) 1.810 2.169 ( 9.683 9.683 0.000) 13.694 2.285 ( 14.972 14.972 0.000) 21.174 3.245 ( -1.372 -1.372 0.000) 1.941 3.417 ( 7.317 7.317 0.000) 10.348 3.450 ( 8.574 8.574 0.000) 12.125 5.041 ( -4.863 -4.863 0.000) 6.877 5.127 ( 0.500 0.500 0.000) 0.707 5.138 ( 0.093 0.093 0.000) 0.131 5.166 ( 0.277 0.277 0.000) 0.392 5.184 ( 3.357 3.357 0.000) 4.748 5.710 ( 1.390 1.390 0.000) 1.966 5.876 ( -4.748 -4.748 0.000) 6.714 5.976 ( 0.357 0.357 0.000) 0.505 7.531 ( -4.420 -4.420 0.000) 6.250 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 11.970 7.360 0.000) 14.052 0.904 ( 3.860 4.700 0.000) 6.082 1.120 ( 4.615 7.018 0.000) 8.399 1.288 ( 5.214 4.855 0.000) 7.125 1.451 ( 8.872 24.158 0.000) 25.736 2.032 ( 2.615 0.864 0.000) 2.754 2.116 ( 25.281 9.761 0.000) 27.100 2.305 ( 20.161 17.057 0.000) 26.409 2.769 ( 28.714 2.808 0.000) 28.851 3.208 ( -2.448 -1.538 0.000) 2.891 3.395 ( -2.152 16.994 0.000) 17.130 3.854 ( 24.444 -2.140 0.000) 24.538 4.970 ( -2.933 -11.059 0.000) 11.441 5.139 ( 0.743 0.512 0.000) 0.902 5.153 ( 1.278 0.950 0.000) 1.592 5.173 ( 0.439 0.236 0.000) 0.498 5.250 ( 3.041 4.335 0.000) 5.295 5.657 ( -4.540 6.045 0.000) 7.561 5.868 ( 2.237 -8.412 0.000) 8.704 5.985 ( 0.556 0.348 0.000) 0.656 7.348 ( -14.245 2.522 0.000) 14.467 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 1.745 -2.866 0.000) 3.355 0.986 ( 6.455 3.338 0.000) 7.267 1.191 ( 2.974 6.525 0.000) 7.170 1.393 ( 5.205 7.568 0.000) 9.185 1.606 ( 6.942 28.480 0.000) 29.314 2.091 ( 3.346 0.436 0.000) 3.374 2.254 ( 2.926 16.429 0.000) 16.688 2.996 ( 37.020 4.206 0.000) 37.259 3.158 ( -2.654 -1.807 0.000) 3.211 3.238 ( 14.891 1.494 0.000) 14.966 3.386 ( 5.920 16.397 0.000) 17.433 4.250 ( 13.696 -2.457 0.000) 13.915 4.920 ( -2.343 -14.716 0.000) 14.902 5.153 ( 0.626 0.522 0.000) 0.815 5.177 ( 0.743 2.701 0.000) 2.801 5.182 ( 0.406 0.193 0.000) 0.449 5.293 ( 2.302 4.004 0.000) 4.619 5.622 ( 2.014 1.108 0.000) 2.298 5.927 ( 4.271 -1.139 0.000) 4.420 5.995 ( 0.497 0.336 0.000) 0.600 7.012 ( -20.598 7.823 0.000) 22.033 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.530 -5.694 0.000) 5.718 1.064 ( 1.928 1.528 0.000) 2.460 1.230 ( 1.061 6.017 0.000) 6.110 1.464 ( 2.027 9.003 0.000) 9.229 1.698 ( 2.520 30.103 0.000) 30.208 2.144 ( 1.719 0.301 0.000) 1.745 2.295 ( 1.264 15.309 0.000) 15.361 3.118 ( -1.241 -2.062 0.000) 2.406 3.276 ( -0.420 11.898 0.000) 11.905 3.580 ( 16.331 -0.326 0.000) 16.335 3.626 ( 13.014 5.636 0.000) 14.182 4.305 ( -5.170 1.242 0.000) 5.317 4.890 ( -0.720 -16.815 0.000) 16.831 5.161 ( 0.238 0.523 0.000) 0.575 5.175 ( -0.367 2.087 0.000) 2.119 5.188 ( 0.167 0.171 0.000) 0.239 5.347 ( 2.144 6.695 0.000) 7.029 5.707 ( 4.085 -14.096 0.000) 14.676 6.002 ( 0.199 0.328 0.000) 0.383 6.069 ( 10.811 9.322 0.000) 14.275 6.611 ( -18.753 14.049 0.000) 23.432 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -1.551 -1.551 0.000) 2.193 0.954 ( 6.710 6.710 0.000) 9.490 1.234 ( 4.627 4.627 0.000) 6.544 1.422 ( 8.770 8.770 0.000) 12.403 1.952 ( 20.894 20.894 0.000) 29.549 2.058 ( 1.873 1.873 0.000) 2.649 2.441 ( 24.265 24.265 0.000) 34.315 2.617 ( 12.823 12.823 0.000) 18.134 2.927 ( 16.202 16.202 0.000) 22.913 3.166 ( -2.796 -2.796 0.000) 3.955 3.769 ( 10.112 10.112 0.000) 14.300 3.840 ( 11.218 11.218 0.000) 15.865 4.784 ( -8.155 -8.155 0.000) 11.534 5.152 ( 0.763 0.763 0.000) 1.079 5.179 ( 0.375 0.375 0.000) 0.531 5.191 ( 3.100 3.100 0.000) 4.384 5.326 ( 3.260 3.260 0.000) 4.610 5.629 ( -7.948 -7.948 0.000) 11.240 5.869 ( 8.027 8.027 0.000) 11.352 5.994 ( 0.540 0.540 0.000) 0.764 7.313 ( -6.600 -6.600 0.000) 9.334 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -1.192 -4.389 0.000) 4.548 1.053 ( 3.763 3.350 0.000) 5.038 1.303 ( 2.759 5.013 0.000) 5.722 1.587 ( 7.606 11.982 0.000) 14.193 2.103 ( 2.811 0.874 0.000) 2.944 2.223 ( 9.790 31.933 0.000) 33.400 2.650 ( 2.043 23.988 0.000) 24.075 3.096 ( 31.372 5.399 0.000) 31.833 3.108 ( -3.130 -3.387 0.000) 4.612 3.267 ( 15.019 2.771 0.000) 15.273 3.787 ( 2.022 22.712 0.000) 22.802 4.204 ( 15.282 -1.681 0.000) 15.374 4.655 ( -5.743 -12.480 0.000) 13.738 5.166 ( 0.638 0.787 0.000) 1.013 5.187 ( 0.357 0.302 0.000) 0.468 5.259 ( 2.713 5.881 0.000) 6.477 5.353 ( 0.220 2.240 0.000) 2.251 5.511 ( -2.925 -9.072 0.000) 9.532 6.004 ( 0.482 0.520 0.000) 0.709 6.055 ( 11.176 11.307 0.000) 15.898 7.112 ( -13.923 1.580 0.000) 14.012 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.405 -5.942 0.000) 5.956 1.100 ( 1.216 2.106 0.000) 2.432 1.339 ( 0.946 5.122 0.000) 5.208 1.686 ( 2.666 13.472 0.000) 13.733 2.151 ( 1.684 0.462 0.000) 1.747 2.351 ( 3.543 35.314 0.000) 35.491 2.664 ( 0.108 21.987 0.000) 21.987 3.060 ( -1.512 -3.985 0.000) 4.262 3.429 ( 3.022 2.765 0.000) 4.096 3.580 ( 16.110 0.773 0.000) 16.129 3.870 ( 4.611 18.843 0.000) 19.399 4.338 ( 0.050 2.187 0.000) 2.187 4.572 ( -2.381 -15.899 0.000) 16.076 5.174 ( 0.238 0.796 0.000) 0.831 5.192 ( 0.153 0.263 0.000) 0.305 5.241 ( -1.870 4.208 0.000) 4.605 5.416 ( 4.238 -5.764 0.000) 7.154 5.489 ( -0.812 -0.452 0.000) 0.930 6.011 ( 0.192 0.506 0.000) 0.541 6.278 ( 10.475 11.376 0.000) 15.464 6.836 ( -12.368 8.552 0.000) 15.037 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -3.213 -3.213 0.000) 4.543 1.107 ( 2.304 2.304 0.000) 3.258 1.380 ( 3.047 3.047 0.000) 4.309 1.808 ( 10.230 10.230 0.000) 14.467 2.126 ( 1.569 1.569 0.000) 2.218 2.702 ( 17.883 17.883 0.000) 25.290 3.035 ( -4.015 -4.015 0.000) 5.678 3.073 ( 10.427 10.427 0.000) 14.746 3.210 ( 14.041 14.041 0.000) 19.857 3.378 ( 9.119 9.119 0.000) 12.896 4.107 ( 7.012 7.012 0.000) 9.917 4.252 ( 9.081 9.081 0.000) 12.843 4.457 ( -8.439 -8.439 0.000) 11.934 5.180 ( 0.667 0.667 0.000) 0.943 5.193 ( 0.287 0.287 0.000) 0.405 5.282 ( -8.084 -8.084 0.000) 11.433 5.400 ( 5.484 5.484 0.000) 7.756 5.441 ( 3.741 3.741 0.000) 5.290 6.014 ( 0.462 0.462 0.000) 0.653 6.279 ( 11.615 11.615 0.000) 16.426 7.065 ( -5.994 -5.994 0.000) 8.476 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -1.167 -4.480 0.000) 4.630 1.138 ( 0.828 1.743 0.000) 1.930 1.419 ( 1.025 3.230 0.000) 3.389 1.941 ( 3.463 12.497 0.000) 12.968 2.160 ( 1.543 0.433 0.000) 1.603 2.936 ( 7.527 24.161 0.000) 25.306 2.972 ( -2.080 -5.050 0.000) 5.462 3.083 ( -2.664 20.855 0.000) 21.025 3.432 ( 4.419 -1.471 0.000) 4.658 3.630 ( 11.944 5.252 0.000) 13.047 4.193 ( 4.565 9.543 0.000) 10.579 4.310 ( -5.422 -7.193 0.000) 9.007 4.393 ( 1.791 2.256 0.000) 2.880 5.151 ( -4.081 -11.297 0.000) 12.012 5.189 ( 0.240 0.694 0.000) 0.734 5.197 ( 0.135 0.234 0.000) 0.271 5.444 ( 0.855 9.526 0.000) 9.565 5.560 ( 4.710 3.878 0.000) 6.101 6.020 ( 0.184 0.448 0.000) 0.484 6.474 ( 7.557 8.795 0.000) 11.596 6.925 ( -6.685 1.127 0.000) 6.780 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -1.689 -1.689 0.000) 2.388 1.161 ( 0.669 0.669 0.000) 0.946 1.460 ( 1.096 1.096 0.000) 1.550 2.122 ( 5.237 5.237 0.000) 7.407 2.168 ( 0.601 0.601 0.000) 0.850 2.889 ( -2.903 -2.903 0.000) 4.105 3.249 ( 9.429 9.429 0.000) 13.334 3.360 ( 4.240 4.240 0.000) 5.996 3.397 ( 0.724 0.724 0.000) 1.024 3.777 ( 7.400 7.400 0.000) 10.465 4.098 ( -5.769 -5.769 0.000) 8.159 4.394 ( 4.333 4.333 0.000) 6.128 4.436 ( 1.101 1.101 0.000) 1.557 4.962 ( -6.625 -6.625 0.000) 9.369 5.199 ( 0.262 0.262 0.000) 0.371 5.200 ( 0.103 0.103 0.000) 0.146 5.611 ( 3.743 3.743 0.000) 5.293 5.614 ( 3.632 3.632 0.000) 5.136 6.026 ( 0.178 0.178 0.000) 0.252 6.597 ( 3.766 3.766 0.000) 5.326 6.908 ( -1.576 -1.576 0.000) 2.229 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 8.067 8.067 8.067) 13.973 0.826 ( 8.067 8.067 8.067) 13.973 1.062 ( 8.404 8.404 8.404) 14.557 1.307 ( 8.050 8.050 8.050) 13.944 1.307 ( 8.050 8.050 8.050) 13.944 1.654 ( 19.844 19.844 19.844) 34.372 2.122 ( 5.050 5.050 5.050) 8.747 2.294 ( 10.151 10.151 10.151) 17.582 2.294 ( 10.151 10.151 10.151) 17.582 3.402 ( 4.293 4.293 4.293) 7.435 3.402 ( 4.293 4.293 4.293) 7.435 3.450 ( 5.421 5.421 5.421) 9.390 5.036 ( -2.785 -2.785 -2.785) 4.824 5.049 ( -3.324 -3.324 -3.324) 5.758 5.049 ( -3.324 -3.324 -3.324) 5.758 5.248 ( 4.442 4.442 4.442) 7.693 5.248 ( 4.442 4.442 4.442) 7.693 5.759 ( 2.709 2.709 2.709) 4.692 5.880 ( -3.002 -3.002 -3.002) 5.199 5.880 ( -3.002 -3.002 -3.002) 5.199 7.530 ( -2.722 -2.722 -2.722) 4.714 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 4.933 4.163 4.163) 7.681 0.923 ( 1.992 1.319 1.319) 2.729 1.179 ( 4.619 6.043 6.043) 9.714 1.413 ( 6.826 11.314 11.314) 17.396 1.566 ( 12.608 14.841 14.841) 24.484 2.179 ( 19.639 11.305 11.305) 25.324 2.183 ( 2.917 7.494 7.494) 10.992 2.401 ( 20.676 12.022 12.022) 26.768 2.783 ( 27.950 1.972 1.972) 28.089 3.365 ( -2.079 7.126 7.126) 10.290 3.390 ( -2.496 7.862 7.862) 11.395 3.833 ( 23.972 -2.090 -2.090) 24.154 4.970 ( -3.233 -4.521 -4.521) 7.165 4.976 ( -2.514 -6.170 -6.170) 9.080 5.054 ( 0.514 -4.802 -4.802) 6.811 5.286 ( 1.740 7.381 7.381) 10.582 5.374 ( 6.405 6.484 6.484) 11.185 5.691 ( -6.604 2.266 2.266) 7.341 5.884 ( 4.204 -0.900 -0.900) 4.392 5.890 ( 0.627 -4.633 -4.633) 6.582 7.388 ( -11.911 2.054 2.054) 12.260 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.644 -1.845 -1.845) 2.687 1.000 ( 3.137 0.570 0.570) 3.239 1.252 ( 3.058 5.501 5.501) 8.359 1.540 ( 5.785 11.797 11.797) 17.658 1.778 ( 9.401 19.548 19.548) 29.199 2.243 ( 3.234 7.593 7.593) 11.214 2.286 ( 1.575 10.678 10.678) 15.183 3.038 ( 33.535 4.352 4.352) 34.095 3.210 ( 9.777 0.851 0.851) 9.851 3.346 ( -1.015 7.869 7.869) 11.175 3.383 ( 9.912 6.717 6.717) 13.729 4.230 ( 14.725 -1.941 -1.941) 14.978 4.913 ( -2.762 -6.268 -6.268) 9.285 4.941 ( -1.054 -8.539 -8.539) 12.122 5.064 ( 0.459 -4.595 -4.595) 6.514 5.303 ( -0.438 7.588 7.588) 10.740 5.482 ( 4.735 9.145 9.145) 13.773 5.611 ( -0.651 -1.672 -1.672) 2.452 5.902 ( 0.525 -4.578 -4.578) 6.496 5.983 ( 6.651 3.733 3.733) 8.492 7.098 ( -17.936 6.815 6.815) 20.362 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.189 -3.188 -3.188) 4.513 1.040 ( 1.060 -0.842 -0.842) 1.594 1.292 ( 1.081 5.184 5.184) 7.411 1.616 ( 2.095 11.774 11.774) 16.782 1.905 ( 3.547 22.529 22.529) 32.058 2.292 ( 1.577 7.480 7.480) 10.695 2.305 ( 0.540 8.252 8.252) 11.682 3.235 ( -0.735 4.135 4.135) 5.894 3.278 ( -0.467 5.934 5.934) 8.405 3.615 ( 18.593 1.837 1.837) 18.774 3.623 ( 8.119 2.786 2.786) 9.024 4.320 ( -3.059 1.575 1.575) 3.784 4.871 ( -1.367 -7.405 -7.405) 10.562 4.948 ( 1.205 -9.481 -9.481) 13.462 5.070 ( 0.181 -4.467 -4.467) 6.319 5.280 ( -1.070 5.663 5.663) 8.080 5.545 ( 1.757 10.783 10.783) 15.350 5.646 ( 2.269 -6.506 -6.506) 9.477 5.909 ( 0.195 -4.584 -4.584) 6.486 6.148 ( 9.377 6.860 6.860) 13.493 6.761 ( -14.578 12.025 12.025) 22.399 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -1.723 -1.723 0.808) 2.567 0.978 ( 2.674 2.674 -0.500) 3.814 1.283 ( 4.610 4.610 4.957) 8.190 1.604 ( 9.378 9.378 18.509) 22.770 1.941 ( 18.024 18.024 1.942) 25.564 2.262 ( 4.090 4.090 15.471) 16.517 2.550 ( 22.888 22.888 11.396) 34.316 2.668 ( 11.905 11.905 6.396) 18.010 2.924 ( 16.005 16.005 -0.347) 22.638 3.332 ( -2.707 -2.707 16.425) 16.866 3.752 ( 10.275 10.275 -1.627) 14.621 3.814 ( 10.833 10.833 -2.704) 15.557 4.790 ( -8.107 -8.107 0.595) 11.481 4.967 ( -1.350 -1.350 -9.477) 9.668 4.998 ( -0.900 -0.900 -11.646) 11.715 5.410 ( 5.262 5.262 12.867) 14.864 5.489 ( 5.958 5.958 9.957) 13.044 5.635 ( -7.846 -7.846 0.721) 11.119 5.833 ( 1.489 1.489 -6.541) 6.872 5.960 ( 6.222 6.222 0.658) 8.824 7.362 ( -5.379 -5.379 3.541) 8.390 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -1.440 -4.165 0.282) 4.416 1.023 ( 1.936 1.663 -3.316) 4.184 1.354 ( 2.906 4.841 4.678) 7.333 1.764 ( 6.899 11.907 16.881) 21.779 2.188 ( 8.752 11.733 7.877) 16.623 2.356 ( 5.893 16.347 12.937) 21.664 2.683 ( 0.289 24.753 4.323) 25.129 3.130 ( 23.012 3.338 4.918) 23.767 3.236 ( 10.920 3.841 3.521) 12.100 3.320 ( 6.797 -2.469 13.111) 14.973 3.765 ( 2.015 23.044 -2.208) 23.237 4.191 ( 16.776 -1.579 -1.266) 16.897 4.660 ( -5.756 -12.406 0.569) 13.688 4.936 ( -1.265 0.569 -14.696) 14.761 4.998 ( 0.292 -2.466 -10.786) 11.068 5.433 ( -5.916 2.149 5.452) 8.327 5.520 ( 1.077 -1.050 9.960) 10.073 5.615 ( 5.853 3.056 12.510) 14.145 5.862 ( 1.099 0.424 -10.202) 10.270 6.119 ( 10.149 9.809 3.862) 14.633 7.192 ( -11.787 2.035 6.859) 13.788 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.509 -5.540 -0.142) 5.565 1.048 ( 0.704 1.225 -4.482) 4.699 1.392 ( 1.004 4.891 4.594) 6.785 1.853 ( 2.333 13.117 15.366) 20.337 2.296 ( 2.858 1.489 14.150) 14.513 2.459 ( 3.719 29.720 11.143) 31.957 2.671 ( -0.999 22.290 0.978) 22.334 3.194 ( -1.127 -3.930 11.981) 12.659 3.426 ( 2.667 3.290 -0.127) 4.238 3.614 ( 13.933 0.663 4.300) 14.596 3.853 ( 4.874 18.726 -1.662) 19.421 4.360 ( 1.527 2.509 2.221) 3.682 4.580 ( -2.113 -16.031 0.847) 16.192 4.933 ( 0.718 1.177 -17.806) 17.859 5.002 ( 0.133 -2.626 -10.067) 10.405 5.322 ( -3.755 -4.484 0.656) 5.886 5.553 ( 1.065 1.532 11.480) 11.631 5.707 ( 2.999 6.272 15.694) 17.165 5.873 ( 0.172 -0.065 -10.962) 10.964 6.313 ( 8.280 9.800 3.031) 13.182 6.967 ( -9.391 8.453 11.178) 16.870 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -3.273 -3.273 0.444) 4.650 1.054 ( 1.446 1.446 -5.043) 5.442 1.430 ( 3.069 3.069 4.421) 6.195 1.975 ( 9.511 9.511 16.303) 21.136 2.267 ( 2.208 2.208 13.490) 13.846 2.729 ( 16.671 16.671 2.635) 23.723 3.093 ( 9.668 9.668 2.224) 13.852 3.138 ( 0.039 0.039 7.914) 7.914 3.306 ( 5.738 5.738 10.133) 12.981 3.397 ( 11.925 11.925 3.592) 17.243 4.111 ( 7.810 7.810 0.385) 11.051 4.234 ( 10.100 10.100 -1.853) 14.403 4.463 ( -8.442 -8.442 0.649) 11.957 4.942 ( -0.044 -0.044 -14.866) 14.866 4.969 ( -0.500 -0.500 -15.110) 15.126 5.308 ( -8.948 -8.948 0.810) 12.680 5.645 ( 6.586 6.586 17.421) 19.754 5.662 ( 3.906 3.906 12.875) 14.010 5.880 ( 0.880 0.880 -8.923) 9.010 6.321 ( 10.672 10.672 2.897) 15.368 7.166 ( -4.369 -4.369 8.931) 10.859 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.214 -4.460 0.303) 4.632 1.073 ( 0.555 1.237 -5.809) 5.966 1.469 ( 1.047 3.177 4.347) 5.485 2.098 ( 3.125 11.970 15.149) 19.558 2.308 ( 1.693 0.404 14.518) 14.622 2.964 ( 8.504 21.168 2.622) 22.963 3.082 ( -2.274 10.767 4.585) 11.922 3.119 ( -3.201 4.662 9.300) 10.885 3.433 ( 3.626 -1.436 0.256) 3.908 3.668 ( 10.824 5.777 4.546) 13.084 4.194 ( 4.230 11.877 0.103) 12.608 4.316 ( -5.286 -8.307 0.640) 9.867 4.414 ( 3.444 2.554 2.191) 4.815 4.953 ( 1.532 0.370 -16.675) 16.750 4.969 ( 0.070 -0.711 -15.251) 15.267 5.161 ( -5.492 -9.721 0.011) 11.165 5.676 ( 0.545 8.643 13.892) 16.370 5.796 ( 5.253 3.326 15.576) 16.771 5.883 ( -0.630 0.817 -7.651) 7.721 6.491 ( 5.978 8.306 1.410) 10.330 7.065 ( -4.500 2.122 12.195) 13.170 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -1.711 -1.711 0.282) 2.436 1.091 ( 0.491 0.491 -6.397) 6.435 1.510 ( 1.090 1.090 4.256) 4.526 2.271 ( 5.033 5.033 14.662) 16.298 2.316 ( 0.600 0.600 14.483) 14.508 3.018 ( -2.933 -2.933 12.234) 12.918 3.253 ( 9.102 9.102 0.466) 12.880 3.358 ( 4.030 4.030 -0.201) 5.702 3.399 ( 0.391 0.391 0.160) 0.576 3.816 ( 6.888 6.888 4.394) 10.686 4.104 ( -5.919 -5.919 0.636) 8.395 4.421 ( 4.745 4.745 2.663) 7.220 4.460 ( 1.780 1.780 2.374) 3.460 4.930 ( -1.916 -1.916 -8.753) 9.163 4.977 ( 0.691 0.691 -16.697) 16.726 5.015 ( -4.218 -4.218 -7.361) 9.475 5.808 ( 3.249 3.249 0.304) 4.604 5.849 ( 3.260 3.260 18.037) 18.616 5.891 ( -0.425 -0.425 2.647) 2.715 6.607 ( 3.395 3.395 0.901) 4.886 7.071 ( -0.579 -0.579 13.916) 13.940 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -1.016 -1.016 -1.016) 1.760 0.933 ( -1.016 -1.016 -1.016) 1.760 1.377 ( 4.440 4.440 4.440) 7.690 2.018 ( 13.588 13.588 13.588) 23.535 2.018 ( 13.588 13.588 13.588) 23.535 2.489 ( 7.341 7.341 7.341) 12.716 2.860 ( 19.038 19.038 19.038) 32.975 2.916 ( 9.773 9.773 9.773) 16.928 2.916 ( 9.773 9.773 9.773) 16.928 3.718 ( 6.677 6.677 6.677) 11.565 3.718 ( 6.677 6.677 6.677) 11.565 3.758 ( 4.829 4.829 4.829) 8.364 4.802 ( -5.035 -5.035 -5.035) 8.722 4.802 ( -5.035 -5.035 -5.035) 8.722 4.811 ( -4.995 -4.995 -4.995) 8.652 5.625 ( 1.215 1.215 1.215) 2.105 5.625 ( 1.215 1.215 1.215) 2.105 5.678 ( 3.426 3.426 3.426) 5.934 5.678 ( 3.426 3.426 3.426) 5.934 6.043 ( 7.185 7.185 7.185) 12.444 7.390 ( -1.380 -1.380 -1.380) 2.390 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -2.544 -1.555 -1.555) 3.363 0.955 ( 1.049 -2.557 -2.557) 3.765 1.446 ( 2.817 4.505 4.505) 6.966 2.114 ( 4.323 16.954 16.954) 24.364 2.380 ( 16.017 11.490 11.490) 22.817 2.589 ( 4.013 9.614 9.614) 14.177 2.881 ( -2.343 16.764 16.764) 23.823 3.237 ( 12.031 0.751 0.751) 12.077 3.270 ( 18.492 7.393 7.393) 21.244 3.688 ( -0.199 10.126 10.126) 14.321 3.733 ( 4.029 10.817 10.817) 15.820 4.163 ( 20.089 -1.305 -1.305) 20.173 4.665 ( -5.880 -5.612 -5.612) 9.877 4.686 ( -5.695 -5.678 -5.678) 9.845 4.822 ( 0.775 -7.865 -7.865) 11.150 5.444 ( -10.107 -2.701 -2.701) 10.805 5.659 ( 0.916 -7.393 -7.393) 10.496 5.759 ( 3.682 12.632 12.632) 18.240 5.863 ( 8.686 10.192 10.192) 16.828 6.215 ( 10.360 6.823 6.823) 14.158 7.307 ( -6.840 4.156 4.156) 9.019 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.926 -2.549 -2.549) 3.723 0.969 ( 0.410 -2.815 -2.815) 4.003 1.482 ( 0.969 4.519 4.519) 6.464 2.171 ( 1.526 16.333 16.333) 23.148 2.625 ( 9.384 12.162 12.162) 19.593 2.646 ( 1.700 10.241 10.241) 14.582 2.814 ( -4.512 17.696 17.696) 25.430 3.350 ( 1.617 1.412 1.412) 2.570 3.447 ( 1.717 2.265 2.265) 3.634 3.791 ( 7.463 8.094 8.094) 13.665 3.845 ( 5.033 8.731 8.731) 13.334 4.414 ( 4.264 3.107 3.107) 6.123 4.600 ( -2.845 -6.942 -6.942) 10.222 4.608 ( 1.084 -7.793 -7.793) 11.074 4.832 ( 0.304 -7.788 -7.788) 11.019 5.283 ( -5.610 -4.442 -4.442) 8.422 5.671 ( 0.333 -7.562 -7.562) 10.700 5.804 ( 1.161 12.950 12.950) 18.351 5.980 ( 3.224 11.672 11.672) 16.818 6.394 ( 6.554 5.678 5.678) 10.365 7.173 ( -5.351 9.336 9.336) 14.246 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -3.425 -3.425 0.692) 4.892 0.941 ( 0.303 0.303 -6.267) 6.281 1.517 ( 2.901 2.901 4.324) 5.960 2.354 ( 8.356 8.356 21.730) 24.736 2.557 ( 6.657 6.657 14.694) 17.451 2.796 ( 12.479 12.479 4.487) 18.209 3.162 ( 6.563 6.563 5.149) 10.614 3.250 ( 4.161 4.161 3.522) 6.858 3.414 ( 4.886 4.886 4.052) 8.011 3.701 ( 4.495 4.495 23.593) 24.435 4.122 ( 9.630 9.630 0.842) 13.645 4.190 ( 12.563 12.563 -2.388) 17.926 4.479 ( -8.462 -8.462 0.962) 12.006 4.684 ( -2.516 -2.516 -12.031) 12.546 4.702 ( -2.307 -2.307 -12.475) 12.894 5.325 ( -8.896 -8.896 0.981) 12.620 5.580 ( -1.338 -1.338 -12.612) 12.753 5.970 ( 7.788 7.788 16.225) 19.610 6.016 ( 7.098 7.098 14.356) 17.518 6.376 ( 9.329 9.329 3.240) 13.586 7.336 ( -0.871 -0.871 7.759) 7.856 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -1.408 -4.143 0.269) 4.384 0.948 ( 0.244 -0.051 -6.802) 6.806 1.554 ( 0.993 2.965 4.226) 5.257 2.446 ( 2.001 12.444 19.740) 23.421 2.652 ( 3.017 0.363 20.175) 20.403 3.007 ( 8.721 17.840 1.434) 19.909 3.151 ( -3.591 14.868 4.829) 16.040 3.325 ( 0.729 -2.573 6.766) 7.276 3.452 ( 0.904 -1.777 2.148) 2.931 3.848 ( 6.627 5.053 15.512) 17.609 4.195 ( 3.746 16.783 0.100) 17.196 4.332 ( -5.148 -9.976 0.974) 11.268 4.470 ( 6.051 2.514 3.160) 7.275 4.635 ( 1.335 1.621 -15.724) 15.863 4.706 ( 0.289 -5.522 -12.259) 13.448 5.159 ( -6.766 -8.168 -0.322) 10.611 5.572 ( -0.047 -3.025 -13.016) 13.363 6.041 ( 1.374 11.124 16.309) 19.789 6.139 ( 3.927 5.325 16.254) 17.549 6.523 ( 4.784 7.167 1.985) 8.843 7.301 ( -1.806 4.060 11.274) 12.117 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -1.774 -1.774 0.432) 2.545 0.951 ( 0.152 0.152 -7.768) 7.771 1.592 ( 1.019 1.019 4.065) 4.313 2.621 ( 4.717 4.717 20.610) 21.662 2.660 ( 0.873 0.873 20.256) 20.293 3.263 ( -1.803 -1.803 10.814) 11.111 3.264 ( 8.439 8.439 0.636) 11.952 3.354 ( 3.412 3.412 -0.261) 4.833 3.407 ( -0.913 -0.913 0.952) 1.605 3.968 ( 5.218 5.218 12.323) 14.363 4.120 ( -6.229 -6.229 0.927) 8.858 4.483 ( 4.719 4.719 3.136) 7.373 4.513 ( 2.085 2.085 2.133) 3.639 4.650 ( 1.888 1.888 -15.143) 15.377 4.667 ( 1.745 1.745 -14.509) 14.718 4.996 ( -7.732 -7.732 0.635) 10.952 5.539 ( -0.695 -0.695 -15.637) 15.668 6.195 ( 3.352 3.352 17.419) 18.052 6.202 ( 2.647 2.647 17.330) 17.730 6.629 ( 3.217 3.217 1.331) 4.741 7.340 ( 0.675 0.675 13.151) 13.186 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -2.194 -2.194 -2.194) 3.800 0.831 ( -2.194 -2.194 -2.194) 3.800 1.586 ( 2.801 2.801 2.801) 4.851 2.745 ( 11.719 11.719 11.719) 20.298 2.745 ( 11.719 11.719 11.719) 20.298 2.912 ( 7.211 7.211 7.211) 12.489 3.278 ( 3.157 3.157 3.157) 5.469 3.278 ( 3.157 3.157 3.157) 5.469 3.485 ( 2.120 2.120 2.120) 3.671 4.148 ( 7.501 7.501 7.501) 12.992 4.148 ( 7.501 7.501 7.501) 12.992 4.179 ( 10.678 10.678 10.678) 18.495 4.483 ( -6.331 -6.331 -6.331) 10.965 4.503 ( -5.009 -5.009 -5.009) 8.676 4.503 ( -5.009 -5.009 -5.009) 8.676 5.344 ( -5.609 -5.609 -5.609) 9.715 5.344 ( -5.609 -5.609 -5.609) 9.715 6.239 ( 9.733 9.733 9.733) 16.857 6.239 ( 9.733 9.733 9.733) 16.857 6.462 ( 6.134 6.134 6.134) 10.624 7.440 ( 3.187 3.187 3.187) 5.521 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.932 -1.568 -1.568) 2.941 0.840 ( 0.238 -3.703 -3.703) 5.243 1.622 ( 0.957 2.757 2.757) 4.015 2.792 ( 0.939 15.694 15.694) 22.214 3.015 ( 2.927 8.707 8.707) 12.656 3.029 ( 10.207 9.337 9.337) 16.690 3.253 ( -2.426 5.536 5.536) 8.196 3.370 ( 2.639 0.081 0.081) 2.641 3.484 ( -1.183 -0.049 -0.049) 1.185 4.205 ( 3.433 8.437 8.437) 12.416 4.211 ( 3.723 11.436 11.436) 16.596 4.350 ( -4.879 -4.317 -4.317) 7.815 4.351 ( -5.346 -5.583 -5.583) 9.535 4.510 ( 0.313 -8.273 -8.273) 11.704 4.548 ( 12.606 3.048 3.048) 13.323 5.133 ( -8.668 -3.284 -3.284) 9.834 5.356 ( 0.347 -8.814 -8.814) 12.469 6.320 ( 1.639 12.327 12.327) 17.510 6.391 ( 4.202 9.401 9.401) 13.943 6.575 ( 3.989 3.841 3.841) 6.740 7.469 ( 0.387 6.348 6.348) 8.986 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -1.849 -1.849 0.377) 2.643 0.812 ( -0.235 -0.235 -6.425) 6.433 1.657 ( 0.944 0.944 2.638) 2.956 3.003 ( 4.577 4.577 18.661) 19.752 3.033 ( 1.939 1.939 17.760) 17.971 3.276 ( 8.011 8.011 0.532) 11.342 3.351 ( 2.405 2.405 0.184) 3.406 3.367 ( 1.252 1.252 1.417) 2.268 3.447 ( -2.787 -2.787 2.334) 4.581 4.137 ( -6.503 -6.503 0.786) 9.230 4.256 ( 3.292 3.292 11.968) 12.842 4.351 ( -1.731 -1.731 -13.194) 13.419 4.381 ( -2.864 -2.864 -6.357) 7.538 4.569 ( 8.150 8.150 2.910) 11.888 4.605 ( 6.643 6.643 2.844) 9.816 5.010 ( -8.056 -8.056 0.792) 11.421 5.263 ( -1.632 -1.632 -13.564) 13.759 6.484 ( 3.528 3.528 12.428) 13.392 6.490 ( 2.927 2.927 12.432) 13.103 6.655 ( 3.085 3.085 1.301) 4.553 7.545 ( 1.833 1.833 8.131) 8.534 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 0.00e+00 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -1.217 -1.217 -1.217) 2.108 0.723 ( -1.217 -1.217 -1.217) 2.108 1.691 ( 0.901 0.901 0.901) 1.560 3.267 ( 4.444 4.444 4.444) 7.696 3.285 ( 5.077 5.077 5.077) 8.793 3.285 ( 5.077 5.077 5.077) 8.793 3.382 ( 2.255 2.255 2.255) 3.905 3.382 ( 2.255 2.255 2.255) 3.905 3.460 ( -0.984 -0.984 -0.984) 1.705 4.146 ( -4.438 -4.438 -4.438) 7.686 4.148 ( -4.272 -4.272 -4.272) 7.399 4.148 ( -4.272 -4.272 -4.272) 7.399 4.611 ( 5.919 5.919 5.919) 10.252 4.611 ( 5.919 5.919 5.919) 10.252 4.658 ( 4.645 4.645 4.645) 8.045 5.022 ( -5.368 -5.368 -5.368) 9.298 5.022 ( -5.368 -5.368 -5.368) 9.298 6.648 ( 3.932 3.932 3.932) 6.810 6.648 ( 3.932 3.932 3.932) 6.810 6.680 ( 1.740 1.740 1.740) 3.013 7.647 ( 2.641 2.641 2.641) 4.574 =================== 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 3/15309 10.0 47.583 47.583 47.583 0.000 0.000 0.000 3/15309 20.0 15.589 15.589 15.589 0.000 0.000 0.000 3/15309 30.0 13.657 13.657 13.657 0.000 0.000 0.000 3/15309 40.0 13.113 13.113 13.113 0.000 0.000 0.000 3/15309 50.0 12.265 12.265 12.265 0.000 0.000 0.000 3/15309 60.0 11.267 11.267 11.267 0.000 0.000 0.000 3/15309 70.0 10.294 10.294 10.294 0.000 0.000 0.000 3/15309 80.0 9.416 9.416 9.416 0.000 0.000 0.000 3/15309 90.0 8.644 8.644 8.644 0.000 0.000 0.000 3/15309 100.0 7.971 7.971 7.971 0.000 0.000 0.000 3/15309 110.0 7.385 7.385 7.385 0.000 0.000 0.000 3/15309 120.0 6.872 6.872 6.872 0.000 0.000 0.000 3/15309 130.0 6.421 6.421 6.421 0.000 0.000 0.000 3/15309 140.0 6.023 6.023 6.023 0.000 0.000 0.000 3/15309 150.0 5.669 5.669 5.669 0.000 0.000 0.000 3/15309 160.0 5.353 5.353 5.353 0.000 0.000 0.000 3/15309 170.0 5.069 5.069 5.069 0.000 0.000 0.000 3/15309 180.0 4.812 4.812 4.812 0.000 0.000 0.000 3/15309 190.0 4.580 4.580 4.580 0.000 0.000 0.000 3/15309 200.0 4.368 4.368 4.368 0.000 0.000 0.000 3/15309 210.0 4.175 4.175 4.175 0.000 0.000 0.000 3/15309 220.0 3.998 3.998 3.998 0.000 0.000 0.000 3/15309 230.0 3.835 3.835 3.835 0.000 0.000 0.000 3/15309 240.0 3.684 3.684 3.684 0.000 0.000 0.000 3/15309 250.0 3.545 3.545 3.545 0.000 -0.000 0.000 3/15309 260.0 3.416 3.416 3.416 0.000 -0.000 0.000 3/15309 270.0 3.295 3.295 3.295 0.000 -0.000 0.000 3/15309 280.0 3.183 3.183 3.183 0.000 -0.000 0.000 3/15309 290.0 3.078 3.078 3.078 0.000 -0.000 0.000 3/15309 300.0 2.980 2.980 2.980 0.000 -0.000 0.000 3/15309 310.0 2.887 2.887 2.887 0.000 -0.000 0.000 3/15309 320.0 2.801 2.801 2.801 0.000 -0.000 0.000 3/15309 330.0 2.719 2.719 2.719 0.000 -0.000 0.000 3/15309 340.0 2.642 2.642 2.642 0.000 -0.000 0.000 3/15309 350.0 2.569 2.569 2.569 0.000 -0.000 0.000 3/15309 360.0 2.500 2.500 2.500 0.000 -0.000 0.000 3/15309 370.0 2.434 2.434 2.434 0.000 -0.000 0.000 3/15309 380.0 2.372 2.372 2.372 0.000 -0.000 0.000 3/15309 390.0 2.313 2.313 2.313 0.000 -0.000 0.000 3/15309 400.0 2.257 2.257 2.257 0.000 -0.000 0.000 3/15309 410.0 2.203 2.203 2.203 0.000 -0.000 0.000 3/15309 420.0 2.152 2.152 2.152 0.000 -0.000 0.000 3/15309 430.0 2.103 2.103 2.103 0.000 -0.000 0.000 3/15309 440.0 2.056 2.056 2.056 0.000 -0.000 0.000 3/15309 450.0 2.012 2.012 2.012 0.000 -0.000 0.000 3/15309 460.0 1.969 1.969 1.969 0.000 -0.000 0.000 3/15309 470.0 1.928 1.928 1.928 0.000 -0.000 0.000 3/15309 480.0 1.889 1.889 1.889 0.000 -0.000 0.000 3/15309 490.0 1.851 1.851 1.851 0.000 -0.000 0.000 3/15309 500.0 1.815 1.815 1.815 0.000 -0.000 0.000 3/15309 510.0 1.780 1.780 1.780 0.000 -0.000 0.000 3/15309 520.0 1.746 1.746 1.746 0.000 -0.000 0.000 3/15309 530.0 1.714 1.714 1.714 0.000 -0.000 0.000 3/15309 540.0 1.683 1.683 1.683 0.000 -0.000 0.000 3/15309 550.0 1.653 1.653 1.653 0.000 -0.000 0.000 3/15309 560.0 1.624 1.624 1.624 0.000 -0.000 0.000 3/15309 570.0 1.596 1.596 1.596 0.000 -0.000 0.000 3/15309 580.0 1.569 1.569 1.569 0.000 -0.000 0.000 3/15309 590.0 1.542 1.542 1.542 0.000 -0.000 0.000 3/15309 600.0 1.517 1.517 1.517 0.000 -0.000 0.000 3/15309 610.0 1.493 1.493 1.493 0.000 -0.000 0.000 3/15309 620.0 1.469 1.469 1.469 0.000 -0.000 0.000 3/15309 630.0 1.446 1.446 1.446 0.000 -0.000 0.000 3/15309 640.0 1.424 1.424 1.424 0.000 -0.000 0.000 3/15309 650.0 1.402 1.402 1.402 0.000 -0.000 0.000 3/15309 660.0 1.381 1.381 1.381 0.000 -0.000 0.000 3/15309 670.0 1.361 1.361 1.361 0.000 -0.000 0.000 3/15309 680.0 1.341 1.341 1.341 0.000 -0.000 0.000 3/15309 690.0 1.322 1.322 1.322 0.000 -0.000 0.000 3/15309 700.0 1.303 1.303 1.303 0.000 -0.000 0.000 3/15309 710.0 1.285 1.285 1.285 0.000 -0.000 0.000 3/15309 720.0 1.267 1.267 1.267 0.000 -0.000 0.000 3/15309 730.0 1.250 1.250 1.250 0.000 -0.000 0.000 3/15309 740.0 1.234 1.234 1.234 0.000 -0.000 0.000 3/15309 750.0 1.217 1.217 1.217 0.000 -0.000 0.000 3/15309 760.0 1.202 1.202 1.202 0.000 -0.000 0.000 3/15309 770.0 1.186 1.186 1.186 0.000 -0.000 0.000 3/15309 780.0 1.171 1.171 1.171 0.000 -0.000 0.000 3/15309 790.0 1.156 1.156 1.156 0.000 -0.000 0.000 3/15309 800.0 1.142 1.142 1.142 0.000 -0.000 0.000 3/15309 810.0 1.128 1.128 1.128 0.000 -0.000 0.000 3/15309 820.0 1.115 1.115 1.115 0.000 -0.000 0.000 3/15309 830.0 1.101 1.101 1.101 0.000 -0.000 0.000 3/15309 840.0 1.088 1.088 1.088 0.000 -0.000 0.000 3/15309 850.0 1.076 1.076 1.076 0.000 -0.000 0.000 3/15309 860.0 1.063 1.063 1.063 0.000 -0.000 0.000 3/15309 870.0 1.051 1.051 1.051 0.000 -0.000 0.000 3/15309 880.0 1.039 1.039 1.039 0.000 -0.000 0.000 3/15309 890.0 1.028 1.028 1.028 0.000 -0.000 0.000 3/15309 900.0 1.016 1.016 1.016 0.000 -0.000 0.000 3/15309 910.0 1.005 1.005 1.005 0.000 -0.000 0.000 3/15309 920.0 0.994 0.994 0.994 0.000 -0.000 0.000 3/15309 930.0 0.984 0.984 0.984 0.000 -0.000 0.000 3/15309 940.0 0.974 0.974 0.974 0.000 -0.000 0.000 3/15309 950.0 0.963 0.963 0.963 0.000 -0.000 0.000 3/15309 960.0 0.953 0.953 0.953 0.000 -0.000 0.000 3/15309 970.0 0.944 0.944 0.944 0.000 -0.000 0.000 3/15309 980.0 0.934 0.934 0.934 0.000 -0.000 0.000 3/15309 990.0 0.925 0.925 0.925 0.000 -0.000 0.000 3/15309 1000.0 0.916 0.916 0.916 0.000 -0.000 0.000 3/15309 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:13:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|