----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:00:49]------------------------- 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 5.620924350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.620924350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.620924350000000 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 *5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.620924350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.620924350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.620924350000000 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 1 *2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 2 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 3 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 4 *5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 7 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.241848700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.241848700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.241848700000000 Atomic positions (fractional): *1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 1 *9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 2 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 2 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 2 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 2 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 2 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 2 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 2 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 2 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 3 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 3 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 3 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 3 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 3 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 3 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 3 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 3 25 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 4 26 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 4 27 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 4 28 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 4 29 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 4 30 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 4 31 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 4 32 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 4 *33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 5 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 5 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 5 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 5 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 5 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 5 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 5 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 5 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 6 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 6 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 6 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 6 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 6 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 6 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 6 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 6 49 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 7 50 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 7 51 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 7 52 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 7 53 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 7 54 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 7 55 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 7 56 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 -------------------------- Born effective charges -------------------------- 1 P -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 2 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 3 Cl -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 4 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 5 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 6 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 7 Ca 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 ---------------------------------------------------------------------------- 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: 0.013 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.014 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:00:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:00:51]------------------------- 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 5.620924350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.620924350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.620924350000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.241848700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.241848700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.241848700000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 1 9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 9 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 9 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 9 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 9 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 9 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 9 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 9 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 9 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 17 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 17 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 17 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 17 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 17 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 17 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 17 25 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 25 26 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 25 27 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 25 28 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 25 29 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 25 30 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 25 31 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 25 32 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 25 33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 49 50 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 49 51 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 49 52 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 49 53 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 49 54 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 49 55 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 49 56 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 -------------------------- Born effective charges -------------------------- 1 P -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 2 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 3 Cl -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 4 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 5 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 6 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 7 Ca 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000010 (zzz) 0.00000010 (zzz) 0.00000010 (zzz) 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 2026-01-08 08:00:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:00:53]------------------------- 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 5.620924350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.620924350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.620924350000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 2 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 3 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 4 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 5 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 7 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.241848700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.241848700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.241848700000000 Atomic positions (fractional): 1 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 1 2 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 1 3 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 1 4 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 1 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 1 6 P 0.50000000000000 0.00000000000000 0.50000000000000 30.974 > 1 7 P 0.00000000000000 0.50000000000000 0.50000000000000 30.974 > 1 8 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 1 9 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 9 10 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 9 11 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 9 12 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 9 13 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 9 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 9 15 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 9 16 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 9 17 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 17 18 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 17 19 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 17 20 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 17 21 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 17 22 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 17 23 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 17 24 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 17 25 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 25 26 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 25 27 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 25 28 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 25 29 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 25 30 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 25 31 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 25 32 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 25 33 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 33 34 Ca 0.50000000000000 0.25000000000000 0.00000000000000 40.078 > 33 35 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 33 36 Ca 0.50000000000000 0.75000000000000 0.00000000000000 40.078 > 33 37 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 33 38 Ca 0.50000000000000 0.25000000000000 0.50000000000000 40.078 > 33 39 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 33 40 Ca 0.50000000000000 0.75000000000000 0.50000000000000 40.078 > 33 41 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 41 42 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 41 43 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 41 44 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 41 45 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 41 46 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 41 47 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 41 48 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 41 49 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 49 50 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 49 51 Ca 0.25000000000000 0.50000000000000 0.00000000000000 40.078 > 49 52 Ca 0.75000000000000 0.50000000000000 0.00000000000000 40.078 > 49 53 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 49 54 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 49 55 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 49 56 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 49 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 0.0000000 0.0000000 0.0000000 4.7655864 -------------------------- Born effective charges -------------------------- 1 P -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 0.0000000 0.0000000 0.0000000 -3.0199104 2 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 3 Cl -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 0.0000000 0.0000000 0.0000000 -1.8445816 4 Cl -1.8445816 0.0000000 0.0000000 0.0000000 -0.4832470 0.0000000 0.0000000 0.0000000 -1.8445816 5 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 6 Ca 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.9996411 7 Ca 2.9996411 0.0000000 0.0000000 0.0000000 2.0963397 0.0000000 0.0000000 0.0000000 2.0963397 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (zzz) 0.00000010 (zzz) 0.00000010 (zzz) 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: 0.74, Number of G-points: 305, Lambda: 0.17 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: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-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 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.317 ( 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: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 27.530 0.000 0.000) 27.530 0.565 ( 27.530 0.000 0.000) 27.530 1.239 ( 54.003 0.000 0.000) 54.003 2.122 ( 1.593 0.000 0.000) 1.593 2.122 ( 1.593 0.000 0.000) 1.593 2.274 ( 15.259 0.000 0.000) 15.259 2.761 ( 2.402 0.000 0.000) 2.402 2.761 ( 2.402 0.000 0.000) 2.402 3.018 ( 26.291 0.000 0.000) 26.291 4.797 ( -2.565 0.000 0.000) 2.565 4.797 ( -2.565 0.000 0.000) 2.565 5.079 ( 24.067 0.000 0.000) 24.067 5.834 ( -0.159 0.000 0.000) 0.159 5.838 ( 0.414 0.000 0.000) 0.414 5.838 ( 0.414 0.000 0.000) 0.414 5.883 ( 0.231 0.000 0.000) 0.231 5.883 ( 0.231 0.000 0.000) 0.231 6.870 ( -6.381 0.000 0.000) 6.381 8.325 ( 0.805 0.000 0.000) 0.805 8.325 ( 0.805 0.000 0.000) 0.805 10.114 ( -10.085 0.000 0.000) 10.085 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 23.278 0.000 0.000) 23.278 1.071 ( 23.278 0.000 0.000) 23.278 1.876 ( 13.154 0.000 0.000) 13.154 2.145 ( 0.118 0.000 0.000) 0.118 2.145 ( 0.118 0.000 0.000) 0.118 2.841 ( 5.794 0.000 0.000) 5.794 2.841 ( 5.794 0.000 0.000) 5.794 2.966 ( 51.101 0.000 0.000) 51.101 3.668 ( 36.794 0.000 0.000) 36.794 4.726 ( -4.500 0.000 0.000) 4.500 4.726 ( -4.500 0.000 0.000) 4.500 5.711 ( 36.960 0.000 0.000) 36.960 5.812 ( -2.563 0.000 0.000) 2.563 5.847 ( 0.480 0.000 0.000) 0.480 5.847 ( 0.480 0.000 0.000) 0.480 5.890 ( 0.507 0.000 0.000) 0.507 5.890 ( 0.507 0.000 0.000) 0.507 6.690 ( -10.779 0.000 0.000) 10.779 8.346 ( 1.234 0.000 0.000) 1.234 8.346 ( 1.234 0.000 0.000) 1.234 9.817 ( -19.951 0.000 0.000) 19.951 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 17.918 0.000 0.000) 17.918 1.478 ( 17.918 0.000 0.000) 17.918 2.019 ( 3.948 0.000 0.000) 3.948 2.110 ( -3.881 0.000 0.000) 3.881 2.110 ( -3.881 0.000 0.000) 3.881 2.978 ( 7.365 0.000 0.000) 7.365 2.978 ( 7.365 0.000 0.000) 7.365 4.006 ( 50.916 0.000 0.000) 50.916 4.390 ( 34.715 0.000 0.000) 34.715 4.630 ( -4.811 0.000 0.000) 4.811 4.630 ( -4.811 0.000 0.000) 4.811 5.711 ( -8.211 0.000 0.000) 8.211 5.855 ( 0.276 0.000 0.000) 0.276 5.855 ( 0.276 0.000 0.000) 0.276 5.901 ( 0.590 0.000 0.000) 0.590 5.901 ( 0.590 0.000 0.000) 0.590 6.129 ( -10.565 0.000 0.000) 10.565 6.773 ( 33.008 0.000 0.000) 33.008 8.370 ( 1.087 0.000 0.000) 1.087 8.370 ( 1.087 0.000 0.000) 1.087 9.334 ( -28.484 0.000 0.000) 28.484 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 12.824 0.000 0.000) 12.824 1.781 ( 12.824 0.000 0.000) 12.824 1.989 ( -8.270 0.000 0.000) 8.270 1.989 ( -8.270 0.000 0.000) 8.270 2.067 ( 1.148 0.000 0.000) 1.148 3.095 ( 3.532 0.000 0.000) 3.532 3.095 ( 3.532 0.000 0.000) 3.532 4.555 ( -2.243 0.000 0.000) 2.243 4.555 ( -2.243 0.000 0.000) 2.243 4.930 ( 42.087 0.000 0.000) 42.087 4.994 ( 24.910 0.000 0.000) 24.910 5.475 ( -15.112 0.000 0.000) 15.112 5.661 ( -31.450 0.000 0.000) 31.450 5.858 ( 0.082 0.000 0.000) 0.082 5.858 ( 0.082 0.000 0.000) 0.082 5.910 ( 0.260 0.000 0.000) 0.260 5.910 ( 0.260 0.000 0.000) 0.260 7.520 ( 32.002 0.000 0.000) 32.002 8.386 ( 0.430 0.000 0.000) 0.430 8.386 ( 0.430 0.000 0.000) 0.430 8.748 ( -26.414 0.000 0.000) 26.414 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 19.604 19.604 0.000) 27.724 1.134 ( 24.901 24.901 0.000) 35.216 1.493 ( 29.504 29.504 0.000) 41.725 2.147 ( 2.229 2.229 0.000) 3.153 2.151 ( 3.727 3.727 0.000) 5.271 2.391 ( 14.307 14.307 0.000) 20.233 2.778 ( 1.885 1.885 0.000) 2.666 2.939 ( 9.490 9.490 0.000) 13.421 3.145 ( 19.440 19.440 0.000) 27.492 4.771 ( -2.631 -2.631 0.000) 3.721 4.971 ( 6.735 6.735 0.000) 9.524 5.109 ( 13.042 13.042 0.000) 18.444 5.797 ( -1.807 -1.807 0.000) 2.555 5.821 ( -2.435 -2.435 0.000) 3.443 5.843 ( 0.447 0.447 0.000) 0.632 5.884 ( 0.194 0.194 0.000) 0.274 5.889 ( 3.034 3.034 0.000) 4.291 6.863 ( -3.434 -3.434 0.000) 4.856 8.256 ( -2.817 -2.817 0.000) 3.984 8.333 ( 0.788 0.788 0.000) 1.114 10.091 ( -6.078 -6.078 0.000) 8.595 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 20.518 13.006 0.000) 24.293 1.463 ( 13.535 23.989 0.000) 27.544 1.931 ( 10.195 8.379 0.000) 13.196 2.188 ( 1.168 4.103 0.000) 4.266 2.265 ( 5.837 12.411 0.000) 13.715 2.845 ( 5.121 0.544 0.000) 5.150 2.883 ( 19.919 10.069 0.000) 22.319 3.195 ( 32.001 15.528 0.000) 35.570 3.744 ( 35.696 9.562 0.000) 36.954 4.697 ( -4.640 -2.840 0.000) 5.439 4.931 ( -4.659 18.579 0.000) 19.154 5.605 ( 21.060 -5.865 0.000) 21.861 5.790 ( -0.371 -1.837 0.000) 1.874 5.798 ( 3.616 -4.826 0.000) 6.031 5.853 ( 0.523 0.535 0.000) 0.748 5.891 ( 0.458 0.095 0.000) 0.468 5.986 ( 11.452 7.912 0.000) 13.919 6.717 ( -10.638 1.056 0.000) 10.690 8.243 ( 0.926 -7.518 0.000) 7.575 8.354 ( 1.209 0.746 0.000) 1.420 9.850 ( -17.826 0.410 0.000) 17.831 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 16.363 9.377 0.000) 18.860 1.689 ( 8.871 8.148 0.000) 12.045 2.061 ( 5.212 10.043 0.000) 11.315 2.173 ( -2.885 6.435 0.000) 7.052 2.337 ( 1.333 23.243 0.000) 23.281 2.973 ( 7.140 -0.483 0.000) 7.156 3.071 ( 6.374 9.663 0.000) 11.576 4.085 ( 47.083 6.289 0.000) 47.501 4.445 ( 33.452 6.432 0.000) 34.065 4.598 ( -5.002 -3.186 0.000) 5.930 4.838 ( -4.130 18.967 0.000) 19.411 5.665 ( -5.006 -4.167 0.000) 6.513 5.755 ( -3.258 -7.549 0.000) 8.222 5.861 ( 0.288 0.597 0.000) 0.663 5.875 ( 0.576 1.204 0.000) 1.334 5.902 ( 0.572 0.021 0.000) 0.573 6.309 ( -7.944 12.441 0.000) 14.761 6.716 ( 30.122 -5.149 0.000) 30.559 8.282 ( 3.194 -6.945 0.000) 7.644 8.377 ( 1.064 0.697 0.000) 1.272 9.405 ( -26.610 4.715 0.000) 27.025 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 2.779 -4.129 0.000) 4.977 1.853 ( 10.580 5.714 0.000) 12.024 2.077 ( -6.206 9.572 0.000) 11.408 2.154 ( 3.465 9.928 0.000) 10.515 2.329 ( -1.298 34.322 0.000) 34.347 3.089 ( 3.554 -0.634 0.000) 3.610 3.169 ( 2.916 7.269 0.000) 7.832 4.520 ( -2.352 -3.529 0.000) 4.241 4.733 ( 0.983 14.520 0.000) 14.553 4.959 ( 34.208 1.612 0.000) 34.246 5.043 ( 24.484 6.496 0.000) 25.331 5.478 ( -13.653 0.973 0.000) 13.687 5.570 ( -18.995 -5.722 0.000) 19.838 5.865 ( 0.082 0.605 0.000) 0.611 5.874 ( -0.203 1.237 0.000) 1.253 5.910 ( 0.257 0.004 0.000) 0.257 6.049 ( -8.628 11.742 0.000) 14.571 7.352 ( 22.809 -13.434 0.000) 26.472 8.392 ( 0.421 0.665 0.000) 0.787 8.410 ( 12.235 0.408 0.000) 12.242 8.839 ( -28.593 7.761 0.000) 29.628 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 15.580 15.580 0.000) 22.034 1.676 ( 2.571 2.571 0.000) 3.637 2.146 ( 8.545 8.545 0.000) 12.085 2.288 ( 5.229 5.229 0.000) 7.394 2.630 ( 19.728 19.728 0.000) 27.900 2.873 ( 2.734 2.734 0.000) 3.866 3.326 ( 27.108 27.108 0.000) 38.337 3.417 ( 13.940 13.940 0.000) 19.714 4.121 ( 26.797 26.797 0.000) 37.896 4.617 ( -5.082 -5.082 0.000) 7.187 5.216 ( 3.107 3.107 0.000) 4.394 5.661 ( 11.030 11.030 0.000) 15.599 5.688 ( -3.143 -3.143 0.000) 4.445 5.794 ( 2.156 2.156 0.000) 3.050 5.866 ( 0.684 0.684 0.000) 0.967 5.894 ( 0.280 0.280 0.000) 0.396 6.176 ( 13.940 13.940 0.000) 19.714 6.682 ( -5.010 -5.010 0.000) 7.085 8.135 ( -2.511 -2.511 0.000) 3.551 8.373 ( 1.143 1.143 0.000) 1.617 9.752 ( -10.848 -10.848 0.000) 15.341 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.203 -3.108 0.000) 3.114 1.789 ( 11.858 10.272 0.000) 15.688 2.269 ( 4.514 8.487 0.000) 9.612 2.360 ( 1.625 12.043 0.000) 12.152 2.954 ( 13.445 29.068 0.000) 32.026 2.963 ( 6.022 -0.318 0.000) 6.030 3.413 ( -0.584 28.053 0.000) 28.059 4.178 ( 42.169 2.808 0.000) 42.262 4.507 ( -5.625 -5.843 0.000) 8.111 4.663 ( 25.019 14.325 0.000) 28.830 5.180 ( -2.984 8.280 0.000) 8.801 5.617 ( -3.086 -1.950 0.000) 3.651 5.721 ( -2.809 9.608 0.000) 10.011 5.876 ( 0.348 0.886 0.000) 0.952 5.902 ( 2.216 1.658 0.000) 2.767 5.902 ( 0.497 0.058 0.000) 0.501 6.522 ( -9.658 2.605 0.000) 10.003 6.653 ( 29.740 6.911 0.000) 30.533 8.158 ( 5.314 -4.845 0.000) 7.191 8.395 ( 1.006 1.068 0.000) 1.467 9.429 ( -21.226 -3.596 0.000) 21.529 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -0.006 -5.801 0.000) 5.801 1.961 ( 4.933 5.084 0.000) 7.084 2.329 ( 1.571 8.018 0.000) 8.171 2.361 ( -0.735 17.771 0.000) 17.786 3.071 ( 3.593 -1.083 0.000) 3.753 3.160 ( 6.672 41.463 0.000) 41.997 3.379 ( -2.213 16.312 0.000) 16.461 4.418 ( -2.725 -6.640 0.000) 7.178 4.921 ( 27.363 2.816 0.000) 27.507 5.007 ( 11.695 4.130 0.000) 12.403 5.173 ( 3.132 1.826 0.000) 3.625 5.460 ( -16.794 -3.074 0.000) 17.073 5.654 ( -1.501 14.429 0.000) 14.507 5.880 ( 0.083 0.925 0.000) 0.929 5.910 ( 0.251 0.006 0.000) 0.251 5.917 ( 0.916 4.153 0.000) 4.253 6.329 ( -7.226 15.646 0.000) 17.234 7.134 ( 14.059 -4.816 0.000) 14.861 8.376 ( 16.153 -3.530 0.000) 16.534 8.410 ( 0.397 1.019 0.000) 1.093 8.960 ( -23.423 2.422 0.000) 23.548 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -2.801 -2.801 0.000) 3.962 1.960 ( 6.776 6.776 0.000) 9.583 2.398 ( 4.767 4.767 0.000) 6.742 2.600 ( 10.335 10.335 0.000) 14.616 2.976 ( 2.266 2.266 0.000) 3.204 3.348 ( 13.895 13.895 0.000) 19.650 4.028 ( 17.048 17.048 0.000) 24.110 4.311 ( 22.297 22.297 0.000) 31.533 4.378 ( -6.784 -6.784 0.000) 9.594 4.929 ( 11.008 11.008 0.000) 15.568 5.192 ( -2.448 -2.448 0.000) 3.462 5.552 ( -3.957 -3.957 0.000) 5.595 5.892 ( 0.600 0.600 0.000) 0.848 5.905 ( 0.229 0.229 0.000) 0.324 5.920 ( 1.682 1.682 0.000) 2.379 5.961 ( 2.835 2.835 0.000) 4.009 6.518 ( 4.196 4.196 0.000) 5.934 6.985 ( 20.817 20.817 0.000) 29.440 8.117 ( 1.863 1.863 0.000) 2.635 8.416 ( 0.939 0.939 0.000) 1.328 9.246 ( -14.671 -14.671 0.000) 20.748 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.030 -4.328 0.000) 4.449 2.052 ( 2.426 3.948 0.000) 4.634 2.460 ( 1.572 5.083 0.000) 5.321 2.721 ( 2.280 17.224 0.000) 17.374 3.049 ( 3.453 -1.039 0.000) 3.606 3.545 ( 5.536 10.197 0.000) 11.603 4.093 ( -0.641 40.309 0.000) 40.314 4.267 ( -3.495 -8.164 0.000) 8.880 4.941 ( 30.269 0.868 0.000) 30.281 5.075 ( 4.020 2.373 0.000) 4.668 5.149 ( -1.436 -2.246 0.000) 2.666 5.411 ( -13.336 -2.101 0.000) 13.501 5.819 ( -6.602 2.255 0.000) 6.977 5.898 ( 0.090 0.809 0.000) 0.814 5.911 ( 0.237 0.008 0.000) 0.237 5.997 ( 1.478 -2.321 0.000) 2.751 6.638 ( 4.500 15.783 0.000) 16.412 7.309 ( 8.586 22.394 0.000) 23.983 8.285 ( 13.838 -5.141 0.000) 14.762 8.430 ( 0.371 0.896 0.000) 0.969 8.891 ( -18.247 -9.735 0.000) 20.682 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -1.583 -1.583 0.000) 2.238 2.108 ( 1.545 1.545 0.000) 2.185 2.528 ( 1.711 1.711 0.000) 2.419 2.979 ( 6.662 6.662 0.000) 9.422 3.040 ( 0.862 0.862 0.000) 1.219 3.687 ( 3.859 3.859 0.000) 5.457 4.128 ( -4.609 -4.609 0.000) 6.517 4.689 ( 14.233 14.233 0.000) 20.128 5.027 ( 8.811 8.811 0.000) 12.460 5.108 ( -1.839 -1.839 0.000) 2.600 5.132 ( 6.523 6.523 0.000) 9.225 5.348 ( -6.182 -6.182 0.000) 8.743 5.761 ( -8.990 -8.990 0.000) 12.714 5.888 ( -1.783 -1.783 0.000) 2.522 5.910 ( 0.237 0.237 0.000) 0.335 5.911 ( 0.086 0.086 0.000) 0.122 6.897 ( 8.036 8.036 0.000) 11.364 7.811 ( 20.527 20.527 0.000) 29.029 8.227 ( 2.313 2.313 0.000) 3.271 8.442 ( 0.354 0.354 0.000) 0.500 8.593 ( -18.263 -18.263 0.000) 25.828 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 17.044 17.044 17.044) 29.521 1.229 ( 17.044 17.044 17.044) 29.521 1.700 ( 20.226 20.226 20.226) 35.033 2.167 ( 2.887 2.887 2.887) 5.001 2.167 ( 2.887 2.887 2.887) 5.001 2.554 ( 16.939 16.939 16.939) 29.339 2.860 ( 3.885 3.885 3.885) 6.728 3.159 ( 13.145 13.145 13.145) 22.767 3.159 ( 13.145 13.145 13.145) 22.767 4.935 ( 2.996 2.996 2.996) 5.189 4.935 ( 2.996 2.996 2.996) 5.189 5.151 ( 10.120 10.120 10.120) 17.528 5.757 ( -2.515 -2.515 -2.515) 4.356 5.815 ( -1.741 -1.741 -1.741) 3.016 5.815 ( -1.741 -1.741 -1.741) 3.016 5.908 ( 2.723 2.723 2.723) 4.716 5.908 ( 2.723 2.723 2.723) 4.716 6.860 ( -2.257 -2.257 -2.257) 3.910 8.265 ( -1.567 -1.567 -1.567) 2.713 8.265 ( -1.567 -1.567 -1.567) 2.713 10.072 ( -4.459 -4.459 -4.459) 7.724 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 12.822 13.777 13.777) 23.324 1.567 ( 11.698 10.253 10.253) 18.630 2.011 ( 8.728 9.294 9.294) 15.778 2.209 ( 1.921 4.450 4.450) 6.580 2.355 ( 12.206 7.413 7.413) 16.090 2.942 ( 5.052 4.642 4.642) 8.283 2.987 ( 14.345 15.836 15.836) 26.596 3.373 ( 30.246 15.481 15.481) 37.338 3.781 ( 35.461 5.601 5.601) 36.335 4.843 ( -5.443 5.303 5.303) 9.267 4.947 ( -3.593 8.693 8.693) 12.808 5.571 ( 18.429 -1.804 -1.804) 18.605 5.708 ( -2.693 -3.529 -3.529) 5.670 5.797 ( 3.556 -2.213 -2.213) 4.737 5.821 ( 0.341 -2.324 -2.324) 3.305 5.978 ( 2.578 4.137 4.137) 6.393 6.003 ( 13.668 4.213 4.213) 14.910 6.739 ( -9.870 1.044 1.044) 9.980 8.228 ( 0.252 -3.271 -3.271) 4.633 8.288 ( 1.344 -2.722 -2.722) 4.077 9.871 ( -15.775 0.008 0.008) 15.775 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 11.057 7.170 7.170) 15.002 1.730 ( 5.216 1.800 1.800) 5.804 2.150 ( 6.166 9.270 9.270) 14.488 2.223 ( -0.652 7.266 7.266) 10.297 2.552 ( 7.159 19.499 19.499) 28.490 3.060 ( 6.386 4.016 4.016) 8.547 3.109 ( 3.588 9.607 9.607) 14.052 4.188 ( 43.256 8.642 8.642) 44.950 4.472 ( 32.745 3.754 3.754) 33.173 4.734 ( -4.990 4.717 4.717) 8.330 4.866 ( -3.669 9.998 9.998) 14.607 5.633 ( -5.636 -3.366 -3.366) 7.377 5.659 ( -2.200 -5.874 -5.874) 8.593 5.827 ( 0.160 -1.674 -1.674) 2.373 5.874 ( 2.450 1.648 1.648) 3.382 6.004 ( 0.147 5.170 5.170) 7.313 6.401 ( -7.122 8.401 8.401) 13.852 6.662 ( 27.159 -5.002 -5.002) 28.065 8.271 ( 4.352 -3.297 -3.297) 6.378 8.314 ( 1.178 -2.653 -2.653) 3.933 9.466 ( -24.589 4.086 4.086) 25.259 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 1.378 -2.607 -2.607) 3.936 1.869 ( 5.247 1.223 1.223) 5.525 2.192 ( -1.723 11.598 11.598) 16.493 2.243 ( 2.713 7.704 7.704) 11.227 2.637 ( 1.776 29.598 29.598) 41.896 3.162 ( 3.107 3.433 3.433) 5.764 3.170 ( 2.054 3.980 3.980) 5.992 4.652 ( -2.228 4.244 4.244) 6.402 4.745 ( 2.095 7.258 7.258) 10.476 5.032 ( 30.204 5.212 5.212) 31.091 5.039 ( 22.631 1.733 1.733) 22.763 5.459 ( -12.049 -1.228 -1.228) 12.174 5.517 ( -14.622 -3.798 -3.798) 15.577 5.828 ( -0.001 -1.125 -1.125) 1.591 5.927 ( 3.718 3.905 3.905) 6.657 5.997 ( -0.418 4.794 4.794) 6.792 6.105 ( -13.602 7.530 7.530) 17.274 7.228 ( 18.687 -10.599 -10.599) 23.955 8.331 ( 0.464 -2.615 -2.615) 3.727 8.437 ( 13.327 -0.347 -0.347) 13.336 8.946 ( -25.271 8.420 8.420) 27.936 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 9.231 9.231 9.531) 16.163 1.694 ( 2.048 2.048 1.815) 3.417 2.202 ( 7.570 7.570 7.431) 13.031 2.362 ( 7.502 7.502 7.715) 13.118 2.593 ( 16.796 16.796 -0.200) 23.753 3.021 ( 4.658 4.658 8.862) 11.042 3.512 ( 25.924 25.924 18.473) 41.053 3.589 ( 13.253 13.253 18.265) 26.170 4.109 ( 26.614 26.614 -1.131) 37.654 4.791 ( -5.279 -5.279 15.309) 17.033 5.174 ( 3.840 3.840 -4.146) 6.832 5.654 ( -2.564 -2.564 -6.466) 7.413 5.664 ( 8.072 8.072 1.639) 11.532 5.703 ( -1.889 -1.889 0.473) 2.713 5.863 ( 5.308 5.308 -2.971) 8.074 6.023 ( 3.646 3.646 9.118) 10.475 6.159 ( 11.371 11.371 -1.076) 16.117 6.714 ( -4.113 -4.113 2.630) 6.383 8.144 ( -2.576 -2.576 0.855) 3.742 8.289 ( 1.134 1.134 -6.959) 7.141 9.781 ( -9.795 -9.795 1.315) 13.915 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.163 -3.182 0.914) 3.315 1.824 ( 6.615 5.675 0.756) 8.748 2.327 ( 5.222 8.171 7.368) 12.179 2.462 ( 2.993 14.203 9.486) 17.340 2.921 ( 14.897 11.448 2.856) 19.004 3.140 ( 7.236 8.343 8.516) 13.946 3.549 ( -2.786 32.795 15.691) 36.462 4.311 ( 38.303 2.854 12.675) 40.446 4.654 ( 25.088 13.734 -0.450) 28.605 4.679 ( -5.088 -5.459 14.947) 16.707 5.159 ( -2.206 8.712 -2.010) 9.208 5.586 ( -4.721 -3.106 -5.427) 7.835 5.615 ( -3.203 5.615 -4.118) 7.665 5.788 ( 2.089 -2.275 -2.600) 4.037 5.962 ( 3.215 8.814 5.152) 10.703 6.089 ( 1.101 3.568 9.951) 10.629 6.532 ( 2.290 -4.892 -1.515) 5.610 6.629 ( 15.922 12.239 0.778) 20.097 8.163 ( 4.976 -4.934 0.490) 7.025 8.315 ( 1.531 0.897 -6.758) 6.987 9.487 ( -19.345 -3.188 4.173) 20.045 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.158 -5.531 0.304) 5.542 1.916 ( 2.442 3.076 -4.201) 5.750 2.402 ( 2.142 7.960 6.898) 10.749 2.491 ( 0.339 17.166 11.741) 20.800 3.137 ( 5.825 1.100 6.954) 9.138 3.297 ( 8.437 18.581 6.325) 21.365 3.459 ( -6.223 32.510 14.234) 36.031 4.587 ( -2.422 -6.304 14.701) 16.178 4.951 ( 14.259 6.975 1.444) 15.939 5.027 ( 19.127 0.046 2.895) 19.344 5.173 ( 5.015 2.259 0.303) 5.508 5.426 ( -13.039 -2.519 -3.038) 13.623 5.561 ( -1.951 10.141 -6.943) 12.444 5.812 ( 0.563 -0.837 -0.856) 1.323 6.005 ( 0.575 2.923 9.143) 9.616 6.103 ( 2.184 8.340 10.691) 13.734 6.344 ( -9.364 14.396 1.933) 17.282 7.045 ( 12.586 -4.164 -7.958) 15.462 8.295 ( 3.057 -1.490 -5.602) 6.553 8.402 ( 10.403 -2.727 -1.413) 10.847 9.074 ( -18.880 2.802 8.637) 20.950 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -2.934 -2.934 0.810) 4.228 1.921 ( 3.975 3.975 -4.285) 7.068 2.463 ( 5.343 5.343 6.550) 9.999 2.718 ( 10.182 10.182 11.022) 18.134 3.035 ( 4.236 4.236 5.700) 8.270 3.369 ( 11.831 11.831 1.774) 16.826 4.157 ( 15.133 15.133 12.321) 24.695 4.435 ( 20.039 20.039 11.676) 30.650 4.551 ( -6.162 -6.162 15.957) 18.182 4.927 ( 11.473 11.473 -0.158) 16.226 5.185 ( -1.933 -1.933 -0.807) 2.851 5.518 ( -4.147 -4.147 -4.600) 7.453 5.732 ( 2.253 2.253 -4.877) 5.826 5.753 ( 0.322 0.322 -6.180) 6.197 6.131 ( 0.556 0.556 11.348) 11.375 6.171 ( 4.679 4.679 12.369) 14.028 6.483 ( 4.558 4.558 -3.897) 7.532 6.947 ( 18.067 18.067 -2.371) 25.661 8.119 ( 1.601 1.601 0.169) 2.271 8.334 ( 0.872 0.872 -6.918) 7.027 9.324 ( -13.024 -13.024 5.912) 19.344 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -1.098 -4.378 0.584) 4.551 1.976 ( 1.459 2.730 -6.695) 7.376 2.535 ( 1.849 5.243 6.439) 8.507 2.833 ( 2.101 16.178 10.456) 19.377 3.129 ( 3.818 -0.664 7.710) 8.629 3.547 ( 5.200 10.046 0.223) 11.314 4.212 ( -0.735 35.936 11.371) 37.699 4.441 ( -3.250 -7.829 15.805) 17.935 4.989 ( 24.396 -0.072 3.813) 24.692 5.079 ( 4.258 3.504 0.686) 5.556 5.152 ( -0.223 -2.277 0.489) 2.340 5.384 ( -11.013 -1.854 -2.828) 11.521 5.727 ( -0.273 4.311 -8.403) 9.448 5.795 ( 1.673 -0.282 -0.039) 1.697 6.040 ( -5.973 1.003 10.643) 12.246 6.209 ( 0.994 -3.175 12.986) 13.406 6.632 ( 5.541 15.731 -0.655) 16.692 7.222 ( 7.129 21.488 -7.439) 23.830 8.251 ( 8.962 -3.119 -3.684) 10.180 8.351 ( 1.293 -1.946 -4.684) 5.235 9.026 ( -13.583 -7.577 9.841) 18.406 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -1.626 -1.626 0.479) 2.349 2.015 ( 1.077 1.077 -7.994) 8.138 2.605 ( 1.819 1.819 6.422) 6.918 3.073 ( 6.017 6.017 8.916) 12.326 3.126 ( 1.009 1.009 8.166) 8.290 3.690 ( 3.923 3.923 0.301) 5.555 4.309 ( -4.259 -4.259 16.685) 17.739 4.725 ( 11.917 11.917 3.183) 17.151 5.032 ( 4.755 4.755 -0.175) 6.727 5.103 ( -2.321 -2.321 -0.570) 3.332 5.174 ( 7.582 7.582 3.804) 11.377 5.331 ( -4.655 -4.655 -1.799) 6.824 5.728 ( -1.918 -1.918 -0.151) 2.717 5.831 ( 2.504 2.504 -1.607) 3.889 6.050 ( -3.400 -3.400 10.267) 11.337 6.053 ( -4.350 -4.350 11.668) 13.190 6.895 ( 8.189 8.189 -0.189) 11.582 7.660 ( 15.798 15.798 -12.618) 25.659 8.219 ( 2.141 2.141 -0.856) 3.146 8.309 ( -3.446 -3.446 -5.883) 7.639 8.823 ( -9.654 -9.654 13.433) 19.153 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 1.290 1.290 1.290) 2.235 1.743 ( 1.290 1.290 1.290) 2.235 2.375 ( 7.308 7.308 7.308) 12.658 2.644 ( 12.129 12.129 12.129) 21.008 2.644 ( 12.129 12.129 12.129) 21.008 3.155 ( 5.626 5.626 5.626) 9.744 4.003 ( 25.417 25.417 25.417) 44.024 4.086 ( 15.856 15.856 15.856) 27.464 4.086 ( 15.856 15.856 15.856) 27.464 5.062 ( 0.859 0.859 0.859) 1.488 5.062 ( 0.859 0.859 0.859) 1.488 5.544 ( -4.571 -4.571 -4.571) 7.917 5.730 ( -0.463 -0.463 -0.463) 0.801 5.730 ( -0.463 -0.463 -0.463) 0.801 5.865 ( 11.508 11.508 11.508) 19.933 6.182 ( 5.959 5.959 5.959) 10.321 6.182 ( 5.959 5.959 5.959) 10.321 6.753 ( 0.629 0.629 0.629) 1.090 8.166 ( -1.450 -1.450 -1.450) 2.511 8.166 ( -1.450 -1.450 -1.450) 2.511 9.740 ( -6.337 -6.337 -6.337) 10.977 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -1.771 -0.944 -0.944) 2.218 1.800 ( 2.583 -1.346 -1.346) 3.209 2.490 ( 4.463 7.387 7.387) 11.360 2.731 ( 3.688 16.013 16.013) 22.945 3.034 ( 17.977 7.292 7.292) 20.725 3.266 ( 5.522 5.817 5.817) 9.907 4.013 ( -3.548 27.923 27.923) 39.648 4.622 ( 28.002 12.566 12.566) 33.165 4.640 ( 24.796 4.123 4.123) 25.472 4.935 ( -5.215 4.607 4.607) 8.345 5.132 ( 0.972 1.084 1.084) 1.816 5.458 ( -4.575 -5.320 -5.320) 8.805 5.614 ( -6.313 3.726 3.726) 8.223 5.778 ( 2.803 -0.193 -0.193) 2.817 6.076 ( 6.873 8.539 8.539) 13.895 6.270 ( 2.456 7.659 7.659) 11.107 6.447 ( 14.756 -4.378 -4.378) 16.003 6.745 ( 1.329 9.587 9.587) 13.624 8.167 ( 5.129 -2.019 -2.019) 5.870 8.189 ( 0.991 -3.147 -3.147) 4.559 9.523 ( -15.098 -1.659 -1.659) 15.279 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -0.729 -2.371 -2.371) 3.432 1.837 ( 1.018 -2.490 -2.490) 3.666 2.550 ( 1.574 7.248 7.248) 10.371 2.779 ( 1.179 16.143 16.143) 22.861 3.307 ( 8.238 5.677 5.677) 11.503 3.353 ( 2.650 5.790 5.790) 8.607 3.941 ( -2.825 29.256 29.256) 41.471 4.824 ( -1.841 3.937 3.937) 5.864 4.987 ( 6.064 5.074 5.074) 9.395 5.070 ( 13.931 -0.683 -0.683) 13.965 5.204 ( 7.493 1.507 1.507) 7.790 5.348 ( -6.551 -4.426 -4.426) 9.061 5.505 ( -4.390 3.845 3.845) 6.988 5.829 ( 1.802 1.533 1.533) 2.820 6.221 ( 8.615 9.955 9.955) 16.506 6.289 ( -0.031 9.330 9.330) 13.195 6.443 ( -9.106 7.492 7.492) 13.971 6.910 ( 7.755 -1.660 -1.660) 8.103 8.203 ( 0.362 -3.455 -3.455) 4.899 8.355 ( 10.549 -3.313 -3.313) 11.543 9.205 ( -13.586 3.187 3.187) 14.314 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -3.268 -3.268 1.238) 4.785 1.806 ( 1.195 1.195 -6.572) 6.786 2.609 ( 4.684 4.684 7.076) 9.693 3.000 ( 9.104 9.104 16.421) 20.867 3.181 ( 8.077 8.077 8.292) 14.115 3.410 ( 8.472 8.472 2.469) 12.233 4.463 ( 9.330 9.330 16.974) 21.499 4.695 ( 12.536 12.536 11.111) 20.923 4.890 ( -3.817 -3.817 13.935) 14.944 4.948 ( 13.088 13.088 4.773) 19.114 5.154 ( 0.027 0.027 -2.534) 2.534 5.374 ( -3.726 -3.726 -8.237) 9.778 5.725 ( 0.133 0.133 4.107) 4.112 5.727 ( 1.617 1.617 3.036) 3.801 6.346 ( 13.650 13.650 -4.156) 19.746 6.348 ( 1.652 1.652 10.410) 10.668 6.416 ( 1.937 1.937 6.848) 7.375 6.974 ( 11.830 11.830 6.679) 18.014 8.120 ( 0.771 0.771 -0.229) 1.115 8.192 ( 1.108 1.108 -6.597) 6.780 9.404 ( -10.175 -10.175 0.906) 14.418 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -1.348 -4.195 0.663) 4.455 1.826 ( 0.593 0.586 -7.731) 7.776 2.672 ( 1.625 4.885 6.734) 8.477 3.090 ( 1.511 14.332 14.450) 20.408 3.327 ( 4.700 0.027 11.444) 12.371 3.553 ( 4.550 9.967 0.366) 10.962 4.487 ( -0.980 23.481 14.642) 27.690 4.780 ( -2.301 -5.081 15.389) 16.369 5.025 ( 10.419 -2.461 -0.400) 10.713 5.107 ( 1.076 3.736 1.093) 4.039 5.183 ( 4.812 -1.194 2.428) 5.520 5.294 ( -4.646 -1.202 -6.218) 7.854 5.652 ( -2.129 8.610 2.118) 9.118 5.837 ( 4.130 -0.810 3.740) 5.630 6.301 ( -2.426 1.471 15.373) 15.632 6.441 ( 0.724 -4.239 8.619) 9.632 6.616 ( 8.320 16.713 -0.242) 18.670 7.123 ( 2.637 19.817 1.109) 20.022 8.161 ( 0.899 -0.526 -4.535) 4.654 8.277 ( 7.036 -4.204 -3.576) 8.942 9.176 ( -9.740 -5.923 4.019) 12.088 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -1.739 -1.739 0.730) 2.566 1.838 ( 0.419 0.419 -9.178) 9.198 2.738 ( 1.701 1.701 6.409) 6.845 3.297 ( 4.768 4.768 12.838) 14.501 3.333 ( 1.403 1.403 11.916) 12.080 3.698 ( 4.065 4.065 0.474) 5.768 4.687 ( -3.138 -3.138 18.880) 19.395 4.796 ( 6.959 6.959 3.619) 10.486 5.010 ( 1.810 1.810 -1.957) 3.223 5.079 ( -3.608 -3.608 -1.960) 5.465 5.235 ( 3.354 3.354 1.376) 4.938 5.277 ( -0.983 -0.983 -3.517) 3.782 5.805 ( 3.235 3.235 7.042) 8.398 5.823 ( 2.346 2.346 0.486) 3.353 6.313 ( -2.074 -2.074 16.017) 16.283 6.324 ( -3.053 -3.053 14.910) 15.522 6.892 ( 8.462 8.462 -0.076) 11.967 7.458 ( 9.878 9.878 -4.209) 14.590 8.188 ( 1.620 1.620 -2.355) 3.286 8.215 ( -0.466 -0.466 -4.426) 4.475 9.019 ( -7.157 -7.157 5.475) 11.508 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -2.073 -2.073 -2.073) 3.591 1.685 ( -2.073 -2.073 -2.073) 3.591 2.725 ( 4.510 4.510 4.510) 7.812 3.318 ( 9.566 9.566 9.566) 16.568 3.318 ( 9.566 9.566 9.566) 16.568 3.482 ( 5.090 5.090 5.090) 8.816 4.770 ( 5.972 5.972 5.972) 10.343 4.770 ( 5.972 5.972 5.972) 10.343 5.080 ( 0.469 0.469 0.469) 0.813 5.080 ( 0.469 0.469 0.469) 0.813 5.110 ( 8.832 8.832 8.832) 15.298 5.236 ( -5.505 -5.505 -5.505) 9.535 5.813 ( 2.542 2.542 2.542) 4.403 5.813 ( 2.542 2.542 2.542) 4.403 6.337 ( 8.222 8.222 8.222) 14.241 6.536 ( 6.099 6.099 6.099) 10.565 6.536 ( 6.099 6.099 6.099) 10.565 7.190 ( 12.051 12.051 12.051) 20.873 8.108 ( -0.697 -0.697 -0.697) 1.207 8.108 ( -0.697 -0.697 -0.697) 1.207 9.338 ( -7.301 -7.301 -7.301) 12.646 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -1.965 -1.448 -1.448) 2.839 1.701 ( 0.427 -3.907 -3.907) 5.541 2.785 ( 1.544 4.496 4.496) 6.542 3.365 ( 0.892 12.542 12.542) 17.760 3.533 ( 6.116 5.593 5.593) 9.998 3.576 ( 3.093 4.978 4.978) 7.690 4.735 ( -1.397 9.694 9.694) 13.781 4.953 ( 3.697 1.041 1.041) 3.980 5.015 ( 0.667 0.350 0.350) 0.831 5.141 ( 1.605 1.878 1.878) 3.103 5.143 ( -4.089 -5.195 -5.195) 8.408 5.228 ( 2.385 0.565 0.565) 2.516 5.766 ( -2.079 6.725 6.725) 9.735 5.891 ( 2.332 0.505 0.505) 2.439 6.531 ( 4.856 4.448 4.448) 7.947 6.607 ( 4.893 8.867 8.867) 13.460 6.660 ( 3.521 8.487 8.487) 12.508 7.323 ( 1.259 16.122 16.122) 22.834 8.091 ( -0.615 -1.904 -1.904) 2.762 8.197 ( 6.710 -4.361 -4.361) 9.113 9.164 ( -7.551 -4.991 -4.991) 10.336 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -1.869 -1.869 0.635) 2.718 1.673 ( -0.136 -0.136 -7.082) 7.084 2.846 ( 1.556 1.556 4.289) 4.820 3.544 ( 3.519 3.519 11.253) 12.305 3.562 ( 1.882 1.882 10.437) 10.771 3.708 ( 4.176 4.176 0.441) 5.922 4.859 ( 2.556 2.556 2.761) 4.549 4.951 ( 1.481 1.481 -1.123) 2.377 5.005 ( -1.414 -1.414 10.246) 10.440 5.025 ( -4.277 -4.277 -3.391) 6.934 5.208 ( 2.257 2.257 -3.012) 4.388 5.235 ( -0.078 -0.078 -0.715) 0.724 5.837 ( -0.141 -0.141 0.670) 0.699 5.895 ( 1.328 1.328 -0.001) 1.878 6.627 ( 3.134 3.134 15.572) 16.191 6.648 ( 1.062 1.062 16.481) 16.549 6.894 ( 7.886 7.886 0.231) 11.155 7.573 ( 6.071 6.071 14.726) 17.046 8.120 ( 1.061 1.061 -5.068) 5.285 8.125 ( 0.751 0.751 -3.896) 4.039 9.025 ( -6.470 -6.470 -4.654) 10.266 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 5.83e-04 5.83e-04 5.83e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -1.219 -1.219 -1.219) 2.111 1.574 ( -1.219 -1.219 -1.219) 2.111 2.903 ( 1.489 1.489 1.489) 2.579 3.709 ( 3.317 3.317 3.317) 5.744 3.709 ( 3.317 3.317 3.317) 5.744 3.720 ( 2.461 2.461 2.461) 4.263 4.907 ( 0.338 0.338 0.338) 0.586 4.907 ( 0.338 0.338 0.338) 0.586 4.958 ( -3.052 -3.052 -3.052) 5.286 5.167 ( 1.938 1.938 1.938) 3.356 5.167 ( 1.938 1.938 1.938) 3.356 5.219 ( -1.003 -1.003 -1.003) 1.737 5.846 ( -1.191 -1.191 -1.191) 2.063 5.846 ( -1.191 -1.191 -1.191) 2.063 6.880 ( 6.332 6.332 6.332) 10.967 6.902 ( 4.701 4.701 4.701) 8.143 6.902 ( 4.701 4.701 4.701) 8.143 7.875 ( 9.346 9.346 9.346) 16.187 8.053 ( -0.994 -0.994 -0.994) 1.722 8.053 ( -0.994 -0.994 -0.994) 1.722 8.881 ( -7.191 -7.191 -7.191) 12.455 =================== 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 1097.632 1097.632 1097.632 -0.000 -0.000 0.000 3/15309 20.0 171.909 171.909 171.909 -0.000 -0.000 0.000 3/15309 30.0 73.014 73.014 73.014 0.000 -0.000 0.000 3/15309 40.0 45.056 45.056 45.056 0.000 -0.000 0.000 3/15309 50.0 32.537 32.537 32.537 0.000 -0.000 0.000 3/15309 60.0 25.671 25.671 25.671 0.000 -0.000 0.000 3/15309 70.0 21.403 21.403 21.403 0.000 -0.000 0.000 3/15309 80.0 18.498 18.498 18.498 0.000 -0.000 0.000 3/15309 90.0 16.381 16.381 16.381 0.000 -0.000 0.000 3/15309 100.0 14.757 14.757 14.757 0.000 -0.000 0.000 3/15309 110.0 13.460 13.460 13.460 0.000 -0.000 0.000 3/15309 120.0 12.395 12.395 12.395 0.000 -0.000 0.000 3/15309 130.0 11.500 11.500 11.500 0.000 -0.000 0.000 3/15309 140.0 10.734 10.734 10.734 0.000 -0.000 0.000 3/15309 150.0 10.069 10.069 10.069 0.000 -0.000 0.000 3/15309 160.0 9.486 9.486 9.486 0.000 -0.000 0.000 3/15309 170.0 8.969 8.969 8.969 0.000 -0.000 0.000 3/15309 180.0 8.507 8.507 8.507 0.000 -0.000 0.000 3/15309 190.0 8.091 8.091 8.091 0.000 -0.000 0.000 3/15309 200.0 7.715 7.715 7.715 0.000 -0.000 0.000 3/15309 210.0 7.372 7.372 7.372 0.000 -0.000 0.000 3/15309 220.0 7.059 7.059 7.059 0.000 -0.000 0.000 3/15309 230.0 6.772 6.772 6.772 0.000 -0.000 0.000 3/15309 240.0 6.508 6.508 6.508 0.000 -0.000 0.000 3/15309 250.0 6.263 6.263 6.263 0.000 -0.000 0.000 3/15309 260.0 6.037 6.037 6.037 0.000 -0.000 0.000 3/15309 270.0 5.826 5.826 5.826 0.000 -0.000 0.000 3/15309 280.0 5.630 5.630 5.630 0.000 -0.000 0.000 3/15309 290.0 5.446 5.446 5.446 0.000 -0.000 0.000 3/15309 300.0 5.274 5.274 5.274 0.000 -0.000 0.000 3/15309 310.0 5.112 5.112 5.112 0.000 -0.000 0.000 3/15309 320.0 4.961 4.961 4.961 0.000 -0.000 0.000 3/15309 330.0 4.818 4.818 4.818 0.000 -0.000 0.000 3/15309 340.0 4.682 4.682 4.682 0.000 -0.000 0.000 3/15309 350.0 4.555 4.555 4.555 0.000 -0.000 0.000 3/15309 360.0 4.434 4.434 4.434 0.000 -0.000 0.000 3/15309 370.0 4.319 4.319 4.319 0.000 -0.000 0.000 3/15309 380.0 4.210 4.210 4.210 0.000 -0.000 0.000 3/15309 390.0 4.107 4.107 4.107 0.000 -0.000 0.000 3/15309 400.0 4.008 4.008 4.008 0.000 -0.000 0.000 3/15309 410.0 3.914 3.914 3.914 0.000 -0.000 0.000 3/15309 420.0 3.825 3.825 3.825 0.000 -0.000 0.000 3/15309 430.0 3.739 3.739 3.739 0.000 -0.000 0.000 3/15309 440.0 3.657 3.657 3.657 0.000 -0.000 0.000 3/15309 450.0 3.579 3.579 3.579 0.000 -0.000 0.000 3/15309 460.0 3.504 3.504 3.504 0.000 -0.000 0.000 3/15309 470.0 3.432 3.432 3.432 0.000 -0.000 0.000 3/15309 480.0 3.363 3.363 3.363 0.000 -0.000 0.000 3/15309 490.0 3.296 3.296 3.296 0.000 -0.000 0.000 3/15309 500.0 3.233 3.233 3.233 0.000 -0.000 0.000 3/15309 510.0 3.171 3.171 3.171 0.000 -0.000 0.000 3/15309 520.0 3.112 3.112 3.112 0.000 -0.000 0.000 3/15309 530.0 3.055 3.055 3.055 0.000 -0.000 0.000 3/15309 540.0 3.000 3.000 3.000 0.000 -0.000 0.000 3/15309 550.0 2.947 2.947 2.947 0.000 -0.000 0.000 3/15309 560.0 2.896 2.896 2.896 0.000 -0.000 0.000 3/15309 570.0 2.847 2.847 2.847 0.000 -0.000 0.000 3/15309 580.0 2.799 2.799 2.799 0.000 -0.000 0.000 3/15309 590.0 2.753 2.753 2.753 0.000 -0.000 0.000 3/15309 600.0 2.708 2.708 2.708 0.000 -0.000 0.000 3/15309 610.0 2.665 2.665 2.665 0.000 -0.000 0.000 3/15309 620.0 2.623 2.623 2.623 0.000 -0.000 0.000 3/15309 630.0 2.583 2.583 2.583 0.000 -0.000 0.000 3/15309 640.0 2.543 2.543 2.543 0.000 -0.000 0.000 3/15309 650.0 2.505 2.505 2.505 0.000 -0.000 0.000 3/15309 660.0 2.468 2.468 2.468 0.000 -0.000 0.000 3/15309 670.0 2.432 2.432 2.432 0.000 -0.000 0.000 3/15309 680.0 2.397 2.397 2.397 0.000 -0.000 0.000 3/15309 690.0 2.363 2.363 2.363 0.000 -0.000 0.000 3/15309 700.0 2.330 2.330 2.330 0.000 -0.000 0.000 3/15309 710.0 2.298 2.298 2.298 0.000 -0.000 0.000 3/15309 720.0 2.267 2.267 2.267 0.000 -0.000 0.000 3/15309 730.0 2.237 2.237 2.237 0.000 -0.000 0.000 3/15309 740.0 2.207 2.207 2.207 0.000 -0.000 0.000 3/15309 750.0 2.178 2.178 2.178 0.000 -0.000 0.000 3/15309 760.0 2.150 2.150 2.150 0.000 -0.000 0.000 3/15309 770.0 2.123 2.123 2.123 0.000 -0.000 0.000 3/15309 780.0 2.096 2.096 2.096 0.000 -0.000 0.000 3/15309 790.0 2.070 2.070 2.070 0.000 -0.000 0.000 3/15309 800.0 2.045 2.045 2.045 0.000 -0.000 0.000 3/15309 810.0 2.020 2.020 2.020 0.000 -0.000 0.000 3/15309 820.0 1.996 1.996 1.996 0.000 -0.000 0.000 3/15309 830.0 1.972 1.972 1.972 0.000 -0.000 0.000 3/15309 840.0 1.949 1.949 1.949 0.000 -0.000 0.000 3/15309 850.0 1.927 1.927 1.927 0.000 -0.000 0.000 3/15309 860.0 1.905 1.905 1.905 0.000 -0.000 0.000 3/15309 870.0 1.883 1.883 1.883 0.000 -0.000 0.000 3/15309 880.0 1.862 1.862 1.862 0.000 -0.000 0.000 3/15309 890.0 1.842 1.842 1.842 0.000 -0.000 0.000 3/15309 900.0 1.822 1.822 1.822 0.000 -0.000 0.000 3/15309 910.0 1.802 1.802 1.802 0.000 -0.000 0.000 3/15309 920.0 1.783 1.783 1.783 0.000 -0.000 0.000 3/15309 930.0 1.764 1.764 1.764 0.000 -0.000 0.000 3/15309 940.0 1.746 1.746 1.746 0.000 -0.000 0.000 3/15309 950.0 1.727 1.727 1.727 0.000 -0.000 0.000 3/15309 960.0 1.710 1.710 1.710 0.000 -0.000 0.000 3/15309 970.0 1.692 1.692 1.692 0.000 -0.000 0.000 3/15309 980.0 1.675 1.675 1.675 0.000 -0.000 0.000 3/15309 990.0 1.659 1.659 1.659 0.000 -0.000 0.000 3/15309 1000.0 1.643 1.643 1.643 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 08:00:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|