----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:26:19]------------------------- Compiled with OpenMP support (max 48 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: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.203278754999999 5.203278754999999 b 5.203278754999999 0.000000000000000 5.203278754999999 c 5.203278754999999 5.203278754999999 0.000000000000000 Atomic positions (fractional): *1 Cl 0.24411694860789 0.24411694860789 0.75588305139211 35.453 2 Cl 0.24411694860789 0.75588305139211 0.75588305139211 35.453 3 Cl 0.75588305139211 0.24411694860789 0.24411694860789 35.453 4 Cl 0.75588305139211 0.75588305139211 0.24411694860789 35.453 5 Cl 0.75588305139211 0.24411694860789 0.75588305139211 35.453 6 Cl 0.24411694860789 0.75588305139211 0.24411694860789 35.453 *7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *9 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.406557509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.406557509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.406557509999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74411694860789 35.453 > 1 2 Cl 0.75588305139211 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24411694860789 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75588305139211 35.453 > 4 5 Cl 0.50000000000000 0.25588305139211 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74411694860789 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24411694860789 35.453 > 1 8 Cl 0.75588305139211 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24411694860789 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25588305139211 35.453 > 4 11 Cl 0.50000000000000 0.75588305139211 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24411694860789 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24411694860789 35.453 > 1 14 Cl 0.25588305139211 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74411694860789 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25588305139211 35.453 > 4 17 Cl 0.00000000000000 0.25588305139211 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74411694860789 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74411694860789 35.453 > 1 20 Cl 0.25588305139211 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74411694860789 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75588305139211 35.453 > 4 23 Cl 0.00000000000000 0.75588305139211 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24411694860789 0.00000000000000 35.453 > 6 *25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 *33 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 9 34 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 9 35 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 9 36 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.406557509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.406557509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.406557509999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.74411694860789 35.453 > 1 2 Cl 0.75588305139211 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24411694860789 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75588305139211 35.453 > 4 5 Cl 0.50000000000000 0.25588305139211 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74411694860789 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24411694860789 35.453 > 1 8 Cl 0.75588305139211 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24411694860789 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25588305139211 35.453 > 4 11 Cl 0.50000000000000 0.75588305139211 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24411694860789 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24411694860789 35.453 > 1 14 Cl 0.25588305139211 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74411694860789 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25588305139211 35.453 > 4 17 Cl 0.00000000000000 0.25588305139211 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74411694860789 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74411694860789 35.453 > 1 20 Cl 0.25588305139211 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74411694860789 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75588305139211 35.453 > 4 23 Cl 0.00000000000000 0.75588305139211 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24411694860789 0.00000000000000 35.453 > 6 *25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 *33 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 9 34 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 9 35 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 9 36 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 -------------------------- Born effective charges -------------------------- 1 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 2 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 3 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 4 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 5 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 6 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 7 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 8 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 9 Pb 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.005 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), 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 05:26:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:21]------------------------- Compiled with OpenMP support (max 48 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.203278754999999 5.203278754999999 b 5.203278754999999 0.000000000000000 5.203278754999999 c 5.203278754999999 5.203278754999999 0.000000000000000 Atomic positions (fractional): 1 Cl 0.24411694860789 0.24411694860789 0.75588305139211 35.453 2 Cl 0.24411694860789 0.75588305139211 0.75588305139211 35.453 3 Cl 0.75588305139211 0.24411694860789 0.24411694860789 35.453 4 Cl 0.75588305139211 0.75588305139211 0.24411694860789 35.453 5 Cl 0.75588305139211 0.24411694860789 0.75588305139211 35.453 6 Cl 0.24411694860789 0.75588305139211 0.24411694860789 35.453 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.406557509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.406557509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.406557509999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74411694860789 35.453 > 1 2 Cl 0.75588305139211 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24411694860789 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75588305139211 35.453 > 4 5 Cl 0.50000000000000 0.25588305139211 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74411694860789 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24411694860789 35.453 > 1 8 Cl 0.75588305139211 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24411694860789 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25588305139211 35.453 > 4 11 Cl 0.50000000000000 0.75588305139211 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24411694860789 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24411694860789 35.453 > 1 14 Cl 0.25588305139211 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74411694860789 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25588305139211 35.453 > 4 17 Cl 0.00000000000000 0.25588305139211 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74411694860789 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74411694860789 35.453 > 1 20 Cl 0.25588305139211 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74411694860789 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75588305139211 35.453 > 4 23 Cl 0.00000000000000 0.75588305139211 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24411694860789 0.00000000000000 35.453 > 6 25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 26 33 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 33 34 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 33 35 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 33 36 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 -------------------------- Born effective charges -------------------------- 1 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 2 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 3 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 4 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 5 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 6 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 7 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 8 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 9 Pb 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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): [ 0.0100 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: 0.00000191 (xyz) 0.00000191 (xyz) 0.00000191 (xzy) 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 05:26:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:23]------------------------- Compiled with OpenMP support (max 48 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.203278754999999 5.203278754999999 b 5.203278754999999 0.000000000000000 5.203278754999999 c 5.203278754999999 5.203278754999999 0.000000000000000 Atomic positions (fractional): 1 Cl 0.24411694860789 0.24411694860789 0.75588305139211 35.453 2 Cl 0.24411694860789 0.75588305139211 0.75588305139211 35.453 3 Cl 0.75588305139211 0.24411694860789 0.24411694860789 35.453 4 Cl 0.75588305139211 0.75588305139211 0.24411694860789 35.453 5 Cl 0.75588305139211 0.24411694860789 0.75588305139211 35.453 6 Cl 0.24411694860789 0.75588305139211 0.24411694860789 35.453 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.406557509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.406557509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.406557509999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.74411694860789 35.453 > 1 2 Cl 0.75588305139211 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.24411694860789 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.75588305139211 35.453 > 4 5 Cl 0.50000000000000 0.25588305139211 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.74411694860789 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.24411694860789 35.453 > 1 8 Cl 0.75588305139211 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.24411694860789 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.25588305139211 35.453 > 4 11 Cl 0.50000000000000 0.75588305139211 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.24411694860789 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.24411694860789 35.453 > 1 14 Cl 0.25588305139211 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.74411694860789 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.25588305139211 35.453 > 4 17 Cl 0.00000000000000 0.25588305139211 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.74411694860789 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.74411694860789 35.453 > 1 20 Cl 0.25588305139211 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.74411694860789 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.75588305139211 35.453 > 4 23 Cl 0.00000000000000 0.75588305139211 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.24411694860789 0.00000000000000 35.453 > 6 25 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 26 33 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 33 34 Pb 0.00000000000000 0.50000000000000 0.50000000000000 207.200 > 33 35 Pb 0.50000000000000 0.00000000000000 0.50000000000000 207.200 > 33 36 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 0.0000000 0.0000000 0.0000000 3.3303841 -------------------------- Born effective charges -------------------------- 1 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 2 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 3 Cl -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 4 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 5 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 6 Cl -0.7678844 0.0000000 0.0000000 0.0000000 -1.4484360 0.0000000 0.0000000 0.0000000 -0.7678844 7 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 8 Cs 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 0.0000000 0.0000000 0.0000000 1.3375474 9 Pb 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 0.0000000 0.0000000 0.0000000 3.2933148 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000191 (xyz) 0.00000191 (xyz) 0.00000191 (xzy) 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 ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 29 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 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -6.779 6.779 6.779) 11.741 0.250 ( -6.779 6.779 6.779) 11.741 0.437 ( -11.834 11.834 11.834) 20.496 1.285 ( 0.726 -0.726 -0.726) 1.257 1.285 ( 0.726 -0.726 -0.726) 1.257 1.301 ( -0.263 0.263 0.263) 0.455 1.427 ( -1.548 1.548 1.548) 2.681 1.427 ( -1.548 1.548 1.548) 2.681 1.442 ( -2.343 2.343 2.343) 4.059 1.546 ( -1.584 1.584 1.584) 2.743 1.546 ( -1.584 1.584 1.584) 2.743 1.798 ( 0.625 -0.625 -0.625) 1.083 2.786 ( 0.518 -0.518 -0.518) 0.897 2.813 ( -0.898 0.898 0.898) 1.555 2.813 ( -0.898 0.898 0.898) 1.555 3.739 ( 0.771 -0.771 -0.771) 1.336 3.739 ( 0.771 -0.771 -0.771) 1.336 4.019 ( 0.396 -0.396 -0.396) 0.685 4.019 ( 0.396 -0.396 -0.396) 0.685 4.030 ( -0.271 0.271 0.271) 0.469 4.229 ( 0.141 -0.141 -0.141) 0.244 6.440 ( -1.429 1.429 1.429) 2.474 6.440 ( -1.429 1.429 1.429) 2.474 7.647 ( 0.278 -0.278 -0.278) 0.481 7.647 ( 0.278 -0.278 -0.278) 0.481 7.870 ( 0.626 -0.626 -0.626) 1.084 8.166 ( -1.404 1.404 1.404) 2.432 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -5.939 5.939 5.939) 10.287 0.481 ( -5.939 5.939 5.939) 10.287 0.843 ( -10.542 10.542 10.542) 18.259 1.243 ( 1.511 -1.511 -1.511) 2.617 1.243 ( 1.511 -1.511 -1.511) 2.617 1.311 ( -0.265 0.265 0.265) 0.459 1.487 ( -1.491 1.491 1.491) 2.582 1.487 ( -1.491 1.491 1.491) 2.582 1.549 ( -3.278 3.278 3.278) 5.677 1.629 ( -2.835 2.835 2.835) 4.910 1.629 ( -2.835 2.835 2.835) 4.910 1.755 ( 1.904 -1.904 -1.904) 3.297 2.760 ( 0.847 -0.847 -0.847) 1.468 2.853 ( -1.171 1.171 1.171) 2.028 2.853 ( -1.171 1.171 1.171) 2.028 3.706 ( 0.928 -0.928 -0.928) 1.606 3.706 ( 0.928 -0.928 -0.928) 1.606 3.999 ( 0.683 -0.683 -0.683) 1.184 3.999 ( 0.683 -0.683 -0.683) 1.184 4.048 ( -0.775 0.775 0.775) 1.342 4.218 ( 0.538 -0.538 -0.538) 0.931 6.506 ( -2.068 2.068 2.068) 3.582 6.506 ( -2.068 2.068 2.068) 3.582 7.633 ( 0.461 -0.461 -0.461) 0.799 7.633 ( 0.461 -0.461 -0.461) 0.799 7.848 ( 0.535 -0.535 -0.535) 0.927 8.224 ( -1.651 1.651 1.651) 2.859 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -3.990 3.990 3.990) 6.911 0.665 ( -3.990 3.990 3.990) 6.911 1.184 ( 1.609 -1.609 -1.609) 2.787 1.184 ( 1.609 -1.609 -1.609) 2.787 1.188 ( -8.400 8.400 8.400) 14.550 1.320 ( -0.317 0.317 0.317) 0.548 1.527 ( -0.746 0.746 0.746) 1.293 1.527 ( -0.746 0.746 0.746) 1.293 1.652 ( 3.913 -3.913 -3.913) 6.777 1.656 ( -2.337 2.337 2.337) 4.048 1.726 ( -2.194 2.194 2.194) 3.801 1.726 ( -2.194 2.194 2.194) 3.801 2.731 ( 0.708 -0.708 -0.708) 1.226 2.888 ( -0.713 0.713 0.713) 1.234 2.888 ( -0.713 0.713 0.713) 1.234 3.680 ( 0.479 -0.479 -0.479) 0.829 3.680 ( 0.479 -0.479 -0.479) 0.829 3.974 ( 0.604 -0.604 -0.604) 1.046 3.974 ( 0.604 -0.604 -0.604) 1.046 4.086 ( -1.258 1.258 1.258) 2.178 4.189 ( 1.050 -1.050 -1.050) 1.818 6.574 ( -1.509 1.509 1.509) 2.614 6.574 ( -1.509 1.509 1.509) 2.614 7.616 ( 0.385 -0.385 -0.385) 0.668 7.616 ( 0.385 -0.385 -0.385) 0.668 7.834 ( 0.238 -0.238 -0.238) 0.413 8.274 ( -1.038 1.038 1.038) 1.798 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 0.000 0.000) 0.000 0.743 ( -0.000 0.000 0.000) 0.000 1.149 ( 0.000 -0.000 -0.000) 0.000 1.149 ( 0.000 -0.000 -0.000) 0.000 1.313 ( -0.000 0.000 0.000) 0.000 1.445 ( -0.000 0.000 0.000) 0.000 1.489 ( 0.000 -0.000 -0.000) 0.000 1.541 ( -0.000 0.000 0.000) 0.000 1.541 ( -0.000 0.000 0.000) 0.000 1.700 ( -0.000 0.000 0.000) 0.000 1.768 ( -0.000 0.000 0.000) 0.000 1.768 ( -0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.901 ( -0.000 0.000 0.000) 0.000 2.901 ( -0.000 0.000 0.000) 0.000 3.671 ( -0.000 0.000 0.000) 0.000 3.671 ( -0.000 0.000 0.000) 0.000 3.962 ( -0.000 0.000 0.000) 0.000 3.962 ( -0.000 0.000 0.000) 0.000 4.124 ( -0.000 0.000 0.000) 0.000 4.155 ( -0.000 0.000 0.000) 0.000 6.603 ( -0.000 0.000 0.000) 0.000 6.603 ( -0.000 0.000 0.000) 0.000 7.609 ( -0.000 0.000 0.000) 0.000 7.609 ( -0.000 0.000 0.000) 0.000 7.830 ( -0.000 0.000 0.000) 0.000 8.294 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 0.000 -0.000 11.596) 11.596 0.279 ( 0.000 -0.000 11.596) 11.596 0.512 ( 0.000 -0.000 20.386) 20.386 1.283 ( -0.000 0.000 -1.046) 1.046 1.288 ( -0.000 0.000 -0.908) 0.908 1.288 ( -0.000 0.000 -0.908) 0.908 1.410 ( 0.000 -0.000 0.946) 0.946 1.447 ( 0.000 -0.000 2.942) 2.942 1.447 ( 0.000 -0.000 2.942) 2.942 1.559 ( 0.000 -0.000 4.301) 4.301 1.559 ( 0.000 -0.000 4.301) 4.301 1.799 ( -0.000 0.000 -0.808) 0.808 2.804 ( 0.000 -0.000 0.690) 0.690 2.804 ( 0.000 -0.000 0.690) 0.690 2.814 ( 0.000 -0.000 1.413) 1.413 3.748 ( -0.000 0.000 -0.413) 0.413 3.748 ( -0.000 0.000 -0.413) 0.413 4.008 ( -0.000 0.000 -1.446) 1.446 4.008 ( -0.000 0.000 -1.446) 1.446 4.049 ( 0.000 -0.000 1.868) 1.868 4.210 ( -0.000 0.000 -1.689) 1.689 6.412 ( -0.000 0.000 -0.113) 0.113 6.508 ( 0.000 -0.000 7.664) 7.664 7.658 ( 0.000 -0.000 0.495) 0.495 7.658 ( 0.000 -0.000 0.495) 0.495 7.866 ( -0.000 0.000 -1.283) 1.283 8.132 ( -0.000 0.000 -0.787) 0.787 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -3.088 3.088 9.832) 10.758 0.478 ( -4.041 4.041 10.438) 11.900 0.806 ( -4.942 4.942 16.101) 17.552 1.253 ( 0.969 -0.969 -1.834) 2.290 1.255 ( 1.160 -1.160 -1.749) 2.398 1.292 ( -1.197 1.197 -1.092) 2.015 1.473 ( -3.765 3.765 1.060) 5.428 1.481 ( -0.301 0.301 1.949) 1.995 1.487 ( -0.786 0.786 1.781) 2.100 1.636 ( -0.588 0.588 6.744) 6.795 1.649 ( -1.399 1.399 6.032) 6.348 1.773 ( 1.132 -1.132 -1.227) 2.017 2.787 ( 1.410 -1.410 0.633) 2.093 2.827 ( -0.981 0.981 0.872) 1.638 2.856 ( -1.077 1.077 1.941) 2.467 3.720 ( 1.466 -1.466 -0.273) 2.091 3.732 ( 0.893 -0.893 -0.323) 1.304 3.985 ( 0.032 -0.032 -2.092) 2.092 3.986 ( 0.043 -0.043 -2.078) 2.079 4.071 ( 0.346 -0.346 2.456) 2.504 4.199 ( -0.696 0.696 -2.148) 2.363 6.437 ( -2.181 2.181 -0.143) 3.088 6.599 ( 1.305 -1.305 9.777) 9.950 7.646 ( 1.121 -1.121 0.616) 1.701 7.657 ( 0.609 -0.609 0.604) 1.052 7.848 ( 0.193 -0.193 -1.051) 1.086 8.160 ( -3.029 3.029 -1.947) 4.705 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -3.103 3.103 7.408) 8.610 0.684 ( -2.676 2.676 9.439) 10.169 1.096 ( -5.361 5.361 8.091) 11.088 1.199 ( 1.447 -1.447 -2.044) 2.893 1.207 ( 0.219 -0.219 -0.313) 0.441 1.313 ( -1.127 1.127 -0.184) 1.604 1.506 ( -0.426 0.426 0.731) 0.948 1.511 ( -1.077 1.077 -0.898) 1.769 1.600 ( -4.258 4.258 2.317) 6.452 1.679 ( 2.205 -2.205 -2.849) 4.224 1.727 ( -0.267 0.267 5.707) 5.720 1.769 ( 0.012 -0.012 5.254) 5.254 2.759 ( 1.512 -1.512 0.853) 2.302 2.865 ( -1.197 1.197 0.870) 1.903 2.897 ( -0.448 0.448 1.387) 1.525 3.688 ( 1.032 -1.032 0.304) 1.491 3.704 ( 1.104 -1.104 -0.008) 1.561 3.959 ( -0.059 0.059 -1.972) 1.974 3.961 ( -0.303 0.303 -2.573) 2.608 4.095 ( 0.073 -0.073 2.525) 2.527 4.183 ( -0.072 0.072 -2.109) 2.111 6.503 ( -3.181 3.181 -0.129) 4.501 6.667 ( 2.461 -2.461 8.585) 9.263 7.631 ( 0.906 -0.906 1.167) 1.733 7.644 ( 1.041 -1.041 0.513) 1.559 7.834 ( 0.124 -0.124 -0.510) 0.539 8.209 ( -3.268 3.268 -3.000) 5.510 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.586 0.586 4.171) 4.253 0.809 ( 1.225 -1.225 6.947) 7.160 1.119 ( -0.092 0.092 -2.729) 2.732 1.150 ( 0.552 -0.552 -1.082) 1.335 1.331 ( -1.001 1.001 0.033) 1.415 1.382 ( -5.149 5.149 6.131) 9.519 1.498 ( 1.689 -1.689 -3.714) 4.416 1.516 ( -0.772 0.772 -1.966) 2.248 1.569 ( 2.473 -2.473 -0.782) 3.584 1.710 ( -1.903 1.903 2.309) 3.546 1.771 ( 0.569 -0.569 2.074) 2.225 1.806 ( 1.456 -1.456 2.668) 3.370 2.741 ( 1.135 -1.135 1.584) 2.255 2.899 ( -0.651 0.651 0.958) 1.329 2.906 ( 0.362 -0.362 -0.077) 0.517 3.681 ( 0.795 -0.795 -0.047) 1.125 3.682 ( 0.335 -0.335 1.224) 1.312 3.941 ( -0.595 0.595 -2.380) 2.525 3.948 ( -0.593 0.593 -1.010) 1.313 4.126 ( -0.291 0.291 1.508) 1.563 4.155 ( 0.381 -0.381 -1.322) 1.428 6.573 ( -2.366 2.366 -0.070) 3.346 6.677 ( 3.516 -3.516 4.901) 6.981 7.623 ( 0.963 -0.963 0.269) 1.389 7.634 ( 0.707 -0.707 2.509) 2.701 7.829 ( -0.003 0.003 -0.168) 0.168 8.239 ( -2.552 2.552 -3.881) 5.300 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 3.853 -3.853 0.152) 5.451 0.771 ( 5.921 -5.921 1.911) 8.590 1.129 ( -1.926 1.926 -0.694) 2.811 1.164 ( -1.492 1.492 1.085) 2.373 1.298 ( 5.634 -5.634 -6.921) 10.554 1.345 ( 1.849 -1.849 1.933) 3.252 1.503 ( -0.323 0.323 -2.376) 2.419 1.517 ( -1.673 1.673 -0.668) 2.458 1.607 ( -3.129 3.129 3.621) 5.718 1.706 ( 3.119 -3.119 0.056) 4.412 1.760 ( 3.233 -3.233 -0.564) 4.607 1.776 ( 0.635 -0.635 0.634) 1.099 2.744 ( 0.441 -0.441 2.034) 2.128 2.883 ( 0.697 -0.697 -1.439) 1.744 2.914 ( 0.462 -0.462 0.828) 1.055 3.668 ( 0.059 -0.059 -0.247) 0.261 3.697 ( 0.027 -0.027 1.911) 1.911 3.937 ( -1.262 1.262 -1.823) 2.551 3.963 ( -1.010 1.010 0.111) 1.433 4.107 ( 1.162 -1.162 -0.796) 1.826 4.172 ( -0.991 0.991 0.797) 1.612 6.603 ( -0.075 0.075 0.002) 0.106 6.622 ( 3.886 -3.886 1.212) 5.627 7.609 ( 0.266 -0.266 0.010) 0.377 7.653 ( 0.777 -0.777 3.276) 3.456 7.830 ( -0.184 0.184 -0.026) 0.262 8.238 ( -1.369 1.369 -4.061) 4.499 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 6.692 -6.692 -1.298) 9.552 0.607 ( 7.844 -7.844 -0.555) 11.107 1.001 ( 9.746 -9.746 -5.123) 14.704 1.207 ( -2.047 2.047 0.025) 2.894 1.223 ( -1.784 1.784 1.206) 2.797 1.330 ( 1.215 -1.215 0.764) 1.880 1.478 ( 0.214 -0.214 -1.704) 1.731 1.518 ( 0.573 -0.573 -0.391) 0.900 1.603 ( 4.184 -4.184 -1.453) 6.092 1.652 ( 3.755 -3.755 -1.777) 5.600 1.718 ( -2.822 2.822 1.225) 4.174 1.730 ( 3.656 -3.656 0.424) 5.188 2.765 ( -0.179 0.179 1.713) 1.732 2.844 ( 0.749 -0.749 -1.864) 2.144 2.895 ( 1.615 -1.615 0.288) 2.302 3.676 ( -0.963 0.963 -0.092) 1.366 3.723 ( -0.228 0.228 1.786) 1.814 3.956 ( -1.673 1.673 -1.062) 2.594 3.992 ( -0.932 0.932 0.407) 1.379 4.073 ( 1.159 -1.159 -0.021) 1.639 4.200 ( -0.894 0.894 0.020) 1.265 6.535 ( 3.364 -3.364 -0.481) 4.782 6.576 ( 2.254 -2.254 0.031) 3.188 7.612 ( -0.523 0.523 -0.103) 0.747 7.669 ( 0.845 -0.845 2.384) 2.667 7.838 ( -0.502 0.502 0.051) 0.711 8.211 ( -0.028 0.028 -2.918) 2.919 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.489 -8.489 0.000) 12.006 0.413 ( 8.197 -8.197 0.000) 11.592 0.690 ( 12.847 -12.847 0.000) 18.168 1.257 ( -1.848 1.848 0.000) 2.614 1.267 ( -1.240 1.240 0.000) 1.753 1.309 ( 0.752 -0.752 0.000) 1.063 1.455 ( 0.858 -0.858 0.000) 1.214 1.475 ( 2.767 -2.767 0.000) 3.913 1.493 ( 3.704 -3.704 0.000) 5.238 1.566 ( 1.967 -1.967 0.000) 2.781 1.627 ( 4.545 -4.545 0.000) 6.427 1.777 ( -1.557 1.557 0.000) 2.203 2.786 ( -0.377 0.377 0.000) 0.534 2.812 ( 0.641 -0.641 0.000) 0.906 2.851 ( 1.932 -1.932 0.000) 2.733 3.707 ( -1.492 1.492 0.000) 2.110 3.743 ( -0.369 0.369 0.000) 0.522 3.988 ( -1.442 1.442 0.000) 2.039 4.013 ( -0.584 0.584 0.000) 0.826 4.050 ( 0.903 -0.903 0.000) 1.277 4.217 ( -0.600 0.600 0.000) 0.849 6.463 ( 2.194 -2.194 0.000) 3.103 6.508 ( 3.136 -3.136 0.000) 4.435 7.628 ( -0.798 0.798 0.000) 1.128 7.666 ( 0.616 -0.616 0.000) 0.871 7.855 ( -0.807 0.807 0.000) 1.142 8.179 ( 1.006 -1.006 0.000) 1.423 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 -0.000 10.905) 10.905 0.552 ( 0.000 -0.000 10.905) 10.905 0.959 ( 0.000 -0.000 16.441) 16.441 1.245 ( -0.000 0.000 -2.778) 2.778 1.245 ( -0.000 0.000 -2.778) 2.778 1.248 ( -0.000 0.000 -1.797) 1.797 1.438 ( 0.000 -0.000 1.312) 1.312 1.498 ( 0.000 -0.000 1.510) 1.510 1.498 ( 0.000 -0.000 1.510) 1.510 1.724 ( 0.000 -0.000 8.096) 8.096 1.724 ( 0.000 -0.000 8.096) 8.096 1.769 ( -0.000 0.000 -1.641) 1.641 2.828 ( 0.000 -0.000 1.254) 1.254 2.828 ( 0.000 -0.000 1.254) 1.254 2.856 ( 0.000 -0.000 1.964) 1.964 3.739 ( -0.000 0.000 -0.264) 0.264 3.739 ( -0.000 0.000 -0.264) 0.264 3.958 ( -0.000 0.000 -2.645) 2.645 3.958 ( -0.000 0.000 -2.645) 2.645 4.107 ( 0.000 -0.000 2.696) 2.696 4.155 ( -0.000 0.000 -2.677) 2.677 6.408 ( -0.000 0.000 -0.160) 0.160 6.762 ( 0.000 -0.000 12.878) 12.878 7.673 ( 0.000 -0.000 0.707) 0.707 7.673 ( 0.000 -0.000 0.707) 0.707 7.835 ( -0.000 0.000 -1.082) 1.082 8.080 ( -0.000 0.000 -3.811) 3.811 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -1.140 1.140 9.507) 9.643 0.725 ( -3.278 3.278 9.803) 10.844 1.146 ( -0.693 0.693 10.724) 10.769 1.195 ( 0.744 -0.744 -3.417) 3.576 1.198 ( 0.742 -0.742 -2.762) 2.955 1.254 ( -2.449 2.449 -0.993) 3.602 1.469 ( -1.028 1.028 -0.439) 1.519 1.516 ( -0.067 0.067 1.081) 1.085 1.545 ( -2.626 2.626 2.235) 4.334 1.712 ( 2.387 -2.387 -1.572) 3.723 1.811 ( 0.521 -0.521 6.778) 6.818 1.830 ( -0.524 0.524 5.994) 6.040 2.816 ( 1.669 -1.669 1.688) 2.901 2.854 ( -0.784 0.784 1.309) 1.715 2.897 ( -0.842 0.842 1.266) 1.738 3.724 ( 1.001 -1.001 0.666) 1.565 3.728 ( 0.747 -0.747 0.101) 1.062 3.920 ( 0.117 -0.117 -3.205) 3.209 3.927 ( -0.220 0.220 -2.716) 2.733 4.133 ( 0.264 -0.264 1.791) 1.830 4.139 ( -0.881 0.881 -1.866) 2.244 6.434 ( -2.195 2.195 -0.142) 3.107 6.875 ( 3.605 -3.605 12.306) 13.321 7.672 ( 0.687 -0.687 1.574) 1.850 7.673 ( 0.705 -0.705 0.612) 1.170 7.827 ( -0.156 0.156 -0.597) 0.636 8.068 ( -3.340 3.340 -5.756) 7.446 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.381 0.381 6.871) 6.892 0.908 ( -1.936 1.936 8.761) 9.179 1.122 ( 2.690 -2.690 -1.505) 4.091 1.139 ( 0.322 -0.322 -3.069) 3.102 1.240 ( -3.542 3.542 -2.415) 5.561 1.359 ( -2.955 2.955 4.675) 6.271 1.474 ( -0.602 0.602 -1.542) 1.761 1.512 ( 1.300 -1.300 -0.586) 1.929 1.625 ( 2.871 -2.871 -0.871) 4.152 1.657 ( -3.903 3.903 1.889) 5.834 1.846 ( 1.992 -1.992 3.643) 4.605 1.880 ( 1.307 -1.307 3.338) 3.816 2.800 ( 1.580 -1.580 2.343) 3.237 2.892 ( -1.023 1.023 1.187) 1.871 2.911 ( 0.211 -0.211 -0.288) 0.414 3.706 ( 1.183 -1.183 0.156) 1.680 3.718 ( 0.866 -0.866 2.154) 2.478 3.884 ( -0.723 0.723 -3.669) 3.809 3.912 ( -0.927 0.927 -1.728) 2.169 4.129 ( -0.416 0.416 -1.747) 1.843 4.153 ( 0.213 -0.213 1.708) 1.735 6.501 ( -3.215 3.215 -0.089) 4.548 6.874 ( 6.231 -6.231 7.468) 11.550 7.655 ( 1.210 -1.210 0.370) 1.751 7.692 ( 0.565 -0.565 3.939) 4.019 7.826 ( -0.092 0.092 -0.205) 0.243 8.088 ( -4.395 4.395 -6.610) 9.073 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.947 -2.947 2.127) 4.680 0.957 ( 5.889 -5.889 3.867) 9.183 1.085 ( -1.736 1.736 0.748) 2.566 1.132 ( -1.666 1.666 -0.455) 2.400 1.274 ( -1.460 1.460 -4.267) 4.741 1.429 ( 3.455 -3.455 -0.784) 4.948 1.462 ( -2.402 2.402 0.937) 3.524 1.468 ( -0.453 0.453 -1.397) 1.536 1.597 ( -0.223 0.223 1.555) 1.587 1.754 ( -2.318 2.318 1.108) 3.460 1.803 ( 3.457 -3.457 0.621) 4.928 1.846 ( 3.348 -3.348 0.733) 4.791 2.794 ( 1.331 -1.331 2.236) 2.922 2.885 ( 0.882 -0.882 -1.346) 1.835 2.924 ( -0.487 0.487 0.738) 1.010 3.678 ( 1.000 -1.000 -0.100) 1.418 3.729 ( 0.643 -0.643 2.135) 2.321 3.873 ( -1.688 1.688 -2.595) 3.526 3.930 ( -1.503 1.503 -0.403) 2.163 4.115 ( 0.285 -0.285 -0.815) 0.909 4.168 ( -0.179 0.179 0.819) 0.857 6.571 ( -2.411 2.411 -0.028) 3.410 6.774 ( 6.563 -6.563 2.434) 9.595 7.628 ( 1.143 -1.143 0.115) 1.621 7.721 ( 1.172 -1.172 3.626) 3.987 7.826 ( -0.079 0.079 -0.125) 0.168 8.121 ( -3.885 3.885 -4.425) 7.054 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 5.400 -5.400 0.000) 7.637 0.802 ( 7.917 -7.917 0.000) 11.196 1.150 ( -2.349 2.349 0.000) 3.323 1.172 ( 6.354 -6.354 0.000) 8.986 1.182 ( -2.165 2.165 0.000) 3.062 1.374 ( 1.692 -1.692 0.000) 2.393 1.467 ( -0.219 0.219 0.000) 0.309 1.505 ( -1.171 1.171 0.000) 1.655 1.652 ( -2.962 2.962 0.000) 4.190 1.704 ( 4.539 -4.539 0.000) 6.419 1.751 ( 4.565 -4.565 0.000) 6.456 1.786 ( 0.591 -0.591 0.000) 0.835 2.784 ( 0.700 -0.700 0.000) 0.990 2.852 ( 0.957 -0.957 0.000) 1.353 2.926 ( 0.685 -0.685 0.000) 0.968 3.664 ( 0.053 -0.053 0.000) 0.075 3.732 ( 0.130 -0.130 0.000) 0.183 3.904 ( -1.952 1.952 0.000) 2.761 3.965 ( -1.408 1.408 0.000) 1.991 4.097 ( 0.822 -0.822 0.000) 1.163 4.182 ( -0.623 0.623 0.000) 0.880 6.603 ( -0.106 0.106 0.000) 0.150 6.640 ( 5.340 -5.340 0.000) 7.552 7.609 ( 0.377 -0.377 0.000) 0.533 7.713 ( 1.305 -1.305 0.000) 1.846 7.829 ( -0.265 0.265 0.000) 0.375 8.167 ( -2.022 2.022 0.000) 2.860 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 -0.000 9.294) 9.294 0.796 ( 0.000 -0.000 9.294) 9.294 1.152 ( -0.000 0.000 -4.971) 4.971 1.152 ( -0.000 0.000 -4.971) 4.971 1.205 ( -0.000 0.000 -1.509) 1.509 1.286 ( 0.000 -0.000 10.435) 10.435 1.466 ( 0.000 -0.000 0.910) 0.910 1.527 ( 0.000 -0.000 0.892) 0.892 1.527 ( 0.000 -0.000 0.892) 0.892 1.720 ( -0.000 0.000 -2.393) 2.393 1.896 ( 0.000 -0.000 5.475) 5.475 1.896 ( 0.000 -0.000 5.475) 5.475 2.860 ( 0.000 -0.000 1.228) 1.228 2.860 ( 0.000 -0.000 1.228) 1.228 2.899 ( 0.000 -0.000 1.365) 1.365 3.741 ( 0.000 -0.000 0.464) 0.464 3.741 ( 0.000 -0.000 0.464) 0.464 3.889 ( -0.000 0.000 -2.807) 2.807 3.889 ( -0.000 0.000 -2.807) 2.807 4.094 ( -0.000 0.000 -2.127) 2.127 4.166 ( 0.000 -0.000 1.941) 1.941 6.405 ( -0.000 0.000 -0.113) 0.113 7.086 ( 0.000 -0.000 12.921) 12.921 7.689 ( 0.000 -0.000 0.505) 0.505 7.689 ( 0.000 -0.000 0.505) 0.505 7.817 ( -0.000 0.000 -0.430) 0.430 7.948 ( -0.000 0.000 -6.794) 6.794 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.089 -0.089 7.377) 7.378 0.941 ( -2.830 2.830 8.008) 8.952 1.088 ( -0.240 0.240 -5.211) 5.223 1.104 ( -1.607 1.607 -5.413) 5.870 1.184 ( 0.848 -0.848 -1.066) 1.605 1.384 ( -0.075 0.075 5.289) 5.290 1.462 ( 0.484 -0.484 -0.134) 0.697 1.530 ( 0.529 -0.529 0.038) 0.749 1.584 ( -3.313 3.313 0.854) 4.763 1.670 ( 1.721 -1.721 -1.396) 2.806 1.929 ( 1.423 -1.423 2.629) 3.311 1.940 ( 0.650 -0.650 2.505) 2.668 2.858 ( 1.009 -1.009 1.444) 2.030 2.881 ( -0.752 0.752 0.753) 1.304 2.911 ( 0.096 -0.096 -0.033) 0.140 3.736 ( 0.896 -0.896 0.437) 1.341 3.754 ( -0.336 0.336 1.619) 1.687 3.842 ( 0.988 -0.988 -2.781) 3.113 3.869 ( -0.771 0.771 -1.637) 1.967 4.089 ( -1.042 1.042 -1.193) 1.896 4.180 ( 0.356 -0.356 1.057) 1.171 6.431 ( -2.206 2.206 -0.058) 3.120 7.125 ( 6.735 -6.735 6.701) 11.645 7.684 ( 0.772 -0.772 0.256) 1.122 7.736 ( -1.781 1.781 4.218) 4.913 7.818 ( -0.357 0.357 -0.329) 0.603 7.899 ( -3.003 3.003 -7.441) 8.568 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 2.094 -2.094 0.000) 2.961 1.056 ( -1.288 1.288 0.000) 1.822 1.078 ( -1.883 1.883 0.000) 2.662 1.115 ( 4.258 -4.258 0.000) 6.021 1.149 ( -5.360 5.360 0.000) 7.580 1.426 ( -1.214 1.214 0.000) 1.717 1.454 ( -0.013 0.013 0.000) 0.019 1.493 ( 2.338 -2.338 0.000) 3.307 1.624 ( 1.441 -1.441 0.000) 2.038 1.680 ( -3.911 3.911 0.000) 5.531 1.891 ( 2.929 -2.929 0.000) 4.143 1.920 ( 2.146 -2.146 0.000) 3.035 2.844 ( 1.279 -1.279 0.000) 1.809 2.896 ( 0.766 -0.766 0.000) 1.083 2.909 ( -1.020 1.020 0.000) 1.442 3.709 ( 1.420 -1.420 0.000) 2.009 3.777 ( 1.755 -1.755 0.000) 2.482 3.806 ( -1.933 1.933 0.000) 2.733 3.889 ( -1.515 1.515 0.000) 2.143 4.104 ( -0.642 0.642 0.000) 0.908 4.176 ( 0.350 -0.350 0.000) 0.495 6.500 ( -3.229 3.229 0.000) 4.567 6.972 ( 8.150 -8.150 0.000) 11.526 7.660 ( 1.280 -1.280 0.000) 1.810 7.779 ( 1.250 -1.250 0.000) 1.767 7.823 ( -0.090 0.090 0.000) 0.127 7.963 ( -6.182 6.182 0.000) 8.743 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 -0.000 0.000) 0.000 0.971 ( 0.000 -0.000 0.000) 0.000 1.028 ( -0.000 0.000 -0.000) 0.000 1.028 ( -0.000 0.000 -0.000) 0.000 1.185 ( 0.000 -0.000 0.000) 0.000 1.427 ( 0.000 -0.000 0.000) 0.000 1.478 ( 0.000 -0.000 0.000) 0.000 1.538 ( 0.000 -0.000 0.000) 0.000 1.538 ( 0.000 -0.000 0.000) 0.000 1.678 ( -0.000 0.000 -0.000) 0.000 1.964 ( 0.000 -0.000 0.000) 0.000 1.964 ( 0.000 -0.000 0.000) 0.000 2.877 ( 0.000 -0.000 0.000) 0.000 2.877 ( 0.000 -0.000 0.000) 0.000 2.916 ( 0.000 -0.000 0.000) 0.000 3.752 ( 0.000 -0.000 0.000) 0.000 3.752 ( 0.000 -0.000 0.000) 0.000 3.847 ( 0.000 -0.000 0.000) 0.000 3.847 ( 0.000 -0.000 0.000) 0.000 4.066 ( 0.000 -0.000 0.000) 0.000 4.191 ( 0.000 -0.000 0.000) 0.000 6.403 ( 0.000 -0.000 0.000) 0.000 7.279 ( 0.000 -0.000 0.000) 0.000 7.695 ( 0.000 -0.000 0.000) 0.000 7.695 ( 0.000 -0.000 0.000) 0.000 7.813 ( 0.000 -0.000 0.000) 0.000 7.831 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 4.861 9.110) 10.326 0.628 ( 0.000 5.871 9.729) 11.363 1.018 ( 0.000 5.001 12.912) 13.847 1.203 ( -0.000 -2.145 -2.647) 3.407 1.235 ( -0.000 -1.733 -1.398) 2.227 1.294 ( 0.000 3.500 -2.084) 4.073 1.495 ( 0.000 -0.704 2.292) 2.398 1.497 ( 0.000 2.097 -1.344) 2.490 1.544 ( 0.000 5.353 2.546) 5.927 1.708 ( -0.000 -1.325 -0.936) 1.622 1.721 ( 0.000 -0.005 8.288) 8.288 1.772 ( 0.000 0.277 3.900) 3.910 2.793 ( -0.000 -1.348 1.083) 1.729 2.834 ( 0.000 0.510 1.184) 1.289 2.895 ( 0.000 1.797 1.526) 2.357 3.695 ( -0.000 -2.435 0.340) 2.459 3.735 ( -0.000 -0.237 -0.169) 0.291 3.940 ( -0.000 -1.186 -2.502) 2.769 3.968 ( -0.000 0.625 -2.718) 2.789 4.098 ( 0.000 -0.580 2.580) 2.644 4.178 ( -0.000 0.994 -2.279) 2.486 6.466 ( 0.000 4.778 -0.305) 4.788 6.703 ( 0.000 -3.877 10.745) 11.423 7.631 ( -0.000 -2.025 0.949) 2.236 7.685 ( 0.000 0.911 0.881) 1.267 7.835 ( -0.000 -0.172 -0.731) 0.751 8.147 ( -0.000 3.261 -3.593) 4.852 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 1.061 3.920 7.105) 8.184 0.818 ( -0.619 4.619 8.748) 9.912 1.129 ( 1.434 -1.918 -1.776) 2.981 1.182 ( 1.515 -1.531 -1.330) 2.531 1.226 ( -4.750 3.478 3.906) 7.065 1.328 ( -1.276 3.760 -0.100) 3.971 1.490 ( -0.631 0.102 -2.529) 2.609 1.514 ( 0.259 -1.059 2.581) 2.801 1.634 ( 1.747 -2.821 -3.083) 4.529 1.659 ( -1.551 6.117 2.035) 6.630 1.801 ( 1.412 -0.737 3.888) 4.202 1.824 ( -0.173 -0.620 5.253) 5.292 2.784 ( 1.953 -0.585 1.763) 2.695 2.868 ( -1.583 0.571 1.204) 2.069 2.920 ( 0.483 0.728 0.345) 0.940 3.682 ( 0.019 -1.306 1.265) 1.818 3.723 ( 1.722 -0.073 0.345) 1.758 3.905 ( -1.591 -0.949 -2.585) 3.181 3.940 ( -0.164 0.449 -2.873) 2.912 4.120 ( -0.144 -0.605 2.194) 2.280 4.163 ( 0.225 0.670 -1.826) 1.958 6.530 ( -0.914 5.187 -0.681) 5.310 6.755 ( 2.095 -4.750 8.681) 10.115 7.631 ( 0.069 -1.140 2.132) 2.418 7.692 ( 2.691 1.125 1.037) 3.096 7.828 ( -0.104 -0.076 -0.308) 0.334 8.147 ( -3.562 1.730 -5.070) 6.433 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.710 0.000 3.710) 5.247 0.922 ( 5.395 0.000 5.395) 7.630 1.077 ( -1.477 -0.000 -1.477) 2.089 1.147 ( 0.048 -0.000 0.048) 0.068 1.296 ( -3.494 0.000 -3.494) 4.942 1.427 ( -0.700 0.000 -0.700) 0.990 1.437 ( -1.255 -0.000 -1.255) 1.775 1.523 ( 1.614 0.000 1.614) 2.282 1.566 ( 0.293 -0.000 0.293) 0.415 1.755 ( 1.033 0.000 1.033) 1.461 1.773 ( 0.107 -0.000 0.107) 0.151 1.860 ( 3.240 -0.000 3.240) 4.581 2.780 ( 2.251 0.000 2.251) 3.184 2.900 ( -0.141 0.000 -0.141) 0.199 2.913 ( 0.160 0.000 0.160) 0.227 3.687 ( 0.833 0.000 0.833) 1.178 3.709 ( 1.468 0.000 1.468) 2.076 3.895 ( -2.474 0.000 -2.474) 3.498 3.924 ( -1.602 0.000 -1.602) 2.266 4.137 ( 0.380 -0.000 0.380) 0.538 4.148 ( -0.096 0.000 -0.096) 0.136 6.569 ( -1.043 0.000 -1.043) 1.475 6.761 ( 5.172 -0.000 5.172) 7.315 7.641 ( 1.637 -0.000 1.637) 2.315 7.683 ( 2.340 0.000 2.340) 3.309 7.826 ( -0.115 0.000 -0.115) 0.162 8.149 ( -5.349 0.000 -5.349) 7.564 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 2.869 8.685) 9.147 0.848 ( 0.000 4.110 8.313) 9.274 1.130 ( -0.000 -1.464 -3.537) 3.828 1.180 ( -0.000 1.993 -3.674) 4.180 1.200 ( -0.000 -0.865 -1.391) 1.638 1.304 ( 0.000 1.751 6.797) 7.019 1.459 ( -0.000 -0.431 -1.457) 1.519 1.545 ( 0.000 1.152 1.333) 1.762 1.596 ( 0.000 5.332 1.632) 5.577 1.663 ( -0.000 -4.096 -1.685) 4.429 1.871 ( 0.000 -2.289 3.199) 3.934 1.896 ( 0.000 0.026 5.497) 5.497 2.835 ( 0.000 -1.158 2.181) 2.470 2.865 ( 0.000 0.386 1.192) 1.253 2.916 ( 0.000 0.753 0.112) 0.762 3.719 ( 0.000 -1.419 1.570) 2.116 3.741 ( 0.000 0.063 0.683) 0.686 3.872 ( -0.000 -1.054 -3.030) 3.208 3.895 ( -0.000 0.427 -3.083) 3.112 4.123 ( -0.000 1.822 -1.960) 2.676 4.156 ( 0.000 -0.832 1.920) 2.092 6.460 ( 0.000 4.310 -0.182) 4.314 6.963 ( 0.000 -8.038 9.547) 12.481 7.680 ( 0.000 -0.756 3.425) 3.507 7.704 ( 0.000 1.211 0.630) 1.365 7.822 ( -0.000 0.176 -0.308) 0.355 8.011 ( -0.000 3.775 -7.373) 8.283 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 3.997 1.629 5.516) 7.004 1.008 ( -1.901 2.391 6.551) 7.228 1.071 ( 0.669 -1.983 -2.370) 3.162 1.152 ( 2.123 0.898 -1.314) 2.653 1.180 ( -3.653 1.358 -4.519) 5.968 1.392 ( -2.601 0.802 2.470) 3.675 1.428 ( -0.507 -1.908 -1.890) 2.733 1.549 ( 3.101 1.614 -0.540) 3.538 1.605 ( 0.433 -3.015 0.980) 3.200 1.698 ( -1.914 5.918 0.917) 6.287 1.841 ( 0.699 -5.351 0.559) 5.426 1.933 ( 2.200 -0.119 2.549) 3.369 2.838 ( 1.981 -0.509 2.208) 3.009 2.894 ( -1.188 0.230 0.634) 1.366 2.909 ( 0.240 -0.025 -1.021) 1.049 3.719 ( 1.835 -0.441 1.033) 2.152 3.751 ( 0.858 -0.310 2.434) 2.600 3.831 ( -1.422 -0.058 -3.484) 3.763 3.879 ( -2.089 0.116 -1.674) 2.679 4.127 ( 0.417 1.715 -0.894) 1.979 4.162 ( -0.187 -1.117 0.978) 1.496 6.519 ( -1.244 3.980 -0.232) 4.176 6.921 ( 3.928 -7.221 4.087) 9.180 7.691 ( 3.667 0.836 1.210) 3.951 7.739 ( 0.010 -0.764 3.888) 3.962 7.823 ( -0.149 0.075 -0.082) 0.186 7.994 ( -5.069 2.936 -6.397) 8.674 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 6.725 -1.248 -0.000) 6.840 0.975 ( 5.646 -5.958 0.000) 8.208 1.091 ( -2.212 1.637 0.000) 2.752 1.154 ( 0.126 2.846 -0.000) 2.849 1.218 ( -3.955 -0.149 0.000) 3.957 1.376 ( 1.055 -3.962 0.000) 4.100 1.448 ( -3.184 0.564 0.000) 3.234 1.533 ( 3.828 3.264 -0.000) 5.030 1.596 ( -1.317 -0.355 0.000) 1.364 1.754 ( 1.333 -7.005 0.000) 7.131 1.786 ( -0.654 4.477 -0.000) 4.525 1.900 ( 5.163 -0.361 -0.000) 5.175 2.823 ( 2.315 -0.264 -0.000) 2.329 2.877 ( 1.029 -0.669 -0.000) 1.227 2.924 ( -0.923 0.158 0.000) 0.936 3.695 ( 2.301 0.308 -0.000) 2.321 3.748 ( 1.266 -0.655 -0.000) 1.425 3.845 ( -2.918 1.287 0.000) 3.189 3.904 ( -3.202 -0.122 0.000) 3.204 4.129 ( 1.393 1.257 -0.000) 1.877 4.160 ( -0.919 -1.089 0.000) 1.425 6.557 ( -1.479 -1.087 0.000) 1.836 6.829 ( 6.967 -0.175 -0.000) 6.970 7.659 ( 3.897 0.755 -0.000) 3.970 7.741 ( 0.935 -1.738 0.000) 1.974 7.824 ( -0.114 -0.001 0.000) 0.114 8.055 ( -6.688 0.909 0.000) 6.750 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 2.494 0.000) 2.494 1.019 ( 0.000 3.208 0.000) 3.208 1.034 ( 0.000 0.409 -0.000) 0.409 1.052 ( 0.000 1.461 -0.000) 1.461 1.180 ( -0.000 -0.344 0.000) 0.344 1.405 ( -0.000 -1.373 0.000) 1.373 1.439 ( -0.000 -2.273 0.000) 2.273 1.552 ( 0.000 0.988 -0.000) 0.988 1.617 ( 0.000 5.471 0.000) 5.471 1.645 ( -0.000 -2.383 -0.000) 2.383 1.910 ( -0.000 -4.337 0.000) 4.337 1.964 ( 0.000 0.000 0.000) 0.000 2.875 ( -0.000 -0.089 0.000) 0.089 2.881 ( 0.000 0.345 0.000) 0.345 2.907 ( -0.000 -0.632 0.000) 0.632 3.753 ( 0.000 0.071 0.000) 0.071 3.757 ( 0.000 0.480 0.000) 0.480 3.819 ( -0.000 -1.838 0.000) 1.838 3.847 ( -0.000 -0.006 0.000) 0.006 4.098 ( 0.000 2.119 0.000) 2.119 4.180 ( -0.000 -0.881 0.000) 0.881 6.458 ( 0.000 4.155 0.000) 4.155 7.091 ( -0.000 -10.937 0.000) 10.937 7.712 ( 0.000 1.336 0.000) 1.336 7.795 ( -0.000 -1.383 -0.000) 1.383 7.809 ( 0.000 3.072 0.000) 3.072 7.849 ( 0.000 3.565 -0.000) 3.565 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 -0.000 0.000) 0.000 1.061 ( -0.000 -1.302 0.000) 1.302 1.061 ( 0.000 1.302 0.000) 1.302 1.070 ( -0.000 -0.000 -0.000) 0.000 1.175 ( 0.000 -0.000 0.000) 0.000 1.394 ( -0.000 -0.935 0.000) 0.935 1.394 ( 0.000 0.935 0.000) 0.935 1.574 ( -0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.771 ( -0.000 -6.745 0.000) 6.745 1.771 ( 0.000 6.745 0.000) 6.745 1.964 ( 0.000 -0.000 0.000) 0.000 2.874 ( 0.000 -0.000 0.000) 0.000 2.892 ( -0.000 -0.542 -0.000) 0.542 2.892 ( 0.000 0.542 0.000) 0.542 3.754 ( 0.000 -0.000 0.000) 0.000 3.778 ( -0.000 -1.362 -0.000) 1.362 3.778 ( 0.000 1.362 0.000) 1.362 3.847 ( 0.000 -0.000 0.000) 0.000 4.148 ( -0.000 -1.809 0.000) 1.809 4.148 ( 0.000 1.809 0.000) 1.809 6.539 ( -0.000 -0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.753 ( -0.000 -1.920 0.000) 1.920 7.753 ( 0.000 1.920 0.000) 1.920 7.822 ( 0.000 -0.000 0.000) 0.000 7.923 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 20.403 20.403 20.403 -0.000 0.000 0.000 3/13824 20.0 5.521 5.521 5.521 -0.000 0.000 0.000 3/13824 30.0 3.049 3.049 3.049 -0.000 0.000 0.000 3/13824 40.0 2.075 2.075 2.075 -0.000 0.000 0.000 3/13824 50.0 1.573 1.573 1.573 -0.000 0.000 0.000 3/13824 60.0 1.272 1.272 1.272 -0.000 0.000 0.000 3/13824 70.0 1.071 1.071 1.071 -0.000 0.000 0.000 3/13824 80.0 0.929 0.929 0.929 -0.000 0.000 0.000 3/13824 90.0 0.821 0.821 0.821 -0.000 0.000 0.000 3/13824 100.0 0.738 0.738 0.738 -0.000 0.000 0.000 3/13824 110.0 0.670 0.670 0.670 -0.000 0.000 0.000 3/13824 120.0 0.614 0.614 0.614 -0.000 0.000 0.000 3/13824 130.0 0.567 0.567 0.567 -0.000 0.000 0.000 3/13824 140.0 0.527 0.527 0.527 -0.000 0.000 0.000 3/13824 150.0 0.493 0.493 0.493 -0.000 0.000 0.000 3/13824 160.0 0.463 0.463 0.463 -0.000 0.000 0.000 3/13824 170.0 0.436 0.436 0.436 -0.000 0.000 0.000 3/13824 180.0 0.412 0.412 0.412 -0.000 0.000 0.000 3/13824 190.0 0.391 0.391 0.391 -0.000 0.000 0.000 3/13824 200.0 0.372 0.372 0.372 -0.000 0.000 0.000 3/13824 210.0 0.354 0.354 0.354 -0.000 0.000 0.000 3/13824 220.0 0.339 0.339 0.339 -0.000 0.000 0.000 3/13824 230.0 0.324 0.324 0.324 -0.000 0.000 0.000 3/13824 240.0 0.311 0.311 0.311 -0.000 0.000 0.000 3/13824 250.0 0.299 0.299 0.299 -0.000 0.000 0.000 3/13824 260.0 0.287 0.287 0.287 -0.000 0.000 0.000 3/13824 270.0 0.277 0.277 0.277 -0.000 0.000 0.000 3/13824 280.0 0.267 0.267 0.267 -0.000 0.000 0.000 3/13824 290.0 0.258 0.258 0.258 -0.000 0.000 0.000 3/13824 300.0 0.250 0.250 0.250 -0.000 0.000 0.000 3/13824 310.0 0.242 0.242 0.242 -0.000 0.000 0.000 3/13824 320.0 0.234 0.234 0.234 -0.000 0.000 0.000 3/13824 330.0 0.227 0.227 0.227 -0.000 0.000 0.000 3/13824 340.0 0.221 0.221 0.221 -0.000 0.000 0.000 3/13824 350.0 0.215 0.215 0.215 -0.000 0.000 0.000 3/13824 360.0 0.209 0.209 0.209 -0.000 0.000 0.000 3/13824 370.0 0.203 0.203 0.203 -0.000 0.000 0.000 3/13824 380.0 0.198 0.198 0.198 -0.000 0.000 0.000 3/13824 390.0 0.193 0.193 0.193 -0.000 0.000 0.000 3/13824 400.0 0.188 0.188 0.188 -0.000 0.000 0.000 3/13824 410.0 0.183 0.183 0.183 -0.000 0.000 0.000 3/13824 420.0 0.179 0.179 0.179 -0.000 0.000 0.000 3/13824 430.0 0.175 0.175 0.175 -0.000 0.000 0.000 3/13824 440.0 0.171 0.171 0.171 -0.000 0.000 0.000 3/13824 450.0 0.167 0.167 0.167 -0.000 0.000 0.000 3/13824 460.0 0.164 0.164 0.164 -0.000 0.000 0.000 3/13824 470.0 0.160 0.160 0.160 -0.000 0.000 0.000 3/13824 480.0 0.157 0.157 0.157 -0.000 0.000 0.000 3/13824 490.0 0.154 0.154 0.154 -0.000 0.000 0.000 3/13824 500.0 0.151 0.151 0.151 -0.000 0.000 0.000 3/13824 510.0 0.148 0.148 0.148 -0.000 0.000 0.000 3/13824 520.0 0.145 0.145 0.145 -0.000 0.000 0.000 3/13824 530.0 0.142 0.142 0.142 -0.000 0.000 0.000 3/13824 540.0 0.140 0.140 0.140 -0.000 0.000 0.000 3/13824 550.0 0.137 0.137 0.137 -0.000 0.000 0.000 3/13824 560.0 0.135 0.135 0.135 -0.000 0.000 0.000 3/13824 570.0 0.132 0.132 0.132 -0.000 0.000 0.000 3/13824 580.0 0.130 0.130 0.130 -0.000 0.000 0.000 3/13824 590.0 0.128 0.128 0.128 -0.000 0.000 0.000 3/13824 600.0 0.126 0.126 0.126 -0.000 0.000 0.000 3/13824 610.0 0.124 0.124 0.124 -0.000 0.000 0.000 3/13824 620.0 0.122 0.122 0.122 -0.000 0.000 0.000 3/13824 630.0 0.120 0.120 0.120 -0.000 0.000 0.000 3/13824 640.0 0.118 0.118 0.118 -0.000 0.000 0.000 3/13824 650.0 0.116 0.116 0.116 -0.000 0.000 0.000 3/13824 660.0 0.114 0.114 0.114 -0.000 0.000 0.000 3/13824 670.0 0.113 0.113 0.113 -0.000 0.000 0.000 3/13824 680.0 0.111 0.111 0.111 -0.000 0.000 0.000 3/13824 690.0 0.110 0.110 0.110 -0.000 0.000 0.000 3/13824 700.0 0.108 0.108 0.108 -0.000 0.000 0.000 3/13824 710.0 0.106 0.106 0.106 -0.000 0.000 0.000 3/13824 720.0 0.105 0.105 0.105 -0.000 0.000 0.000 3/13824 730.0 0.104 0.104 0.104 -0.000 0.000 0.000 3/13824 740.0 0.102 0.102 0.102 -0.000 0.000 0.000 3/13824 750.0 0.101 0.101 0.101 -0.000 0.000 0.000 3/13824 760.0 0.100 0.100 0.100 -0.000 0.000 0.000 3/13824 770.0 0.098 0.098 0.098 -0.000 0.000 0.000 3/13824 780.0 0.097 0.097 0.097 -0.000 0.000 0.000 3/13824 790.0 0.096 0.096 0.096 -0.000 0.000 0.000 3/13824 800.0 0.095 0.095 0.095 -0.000 0.000 0.000 3/13824 810.0 0.093 0.093 0.093 -0.000 0.000 0.000 3/13824 820.0 0.092 0.092 0.092 -0.000 0.000 0.000 3/13824 830.0 0.091 0.091 0.091 -0.000 0.000 0.000 3/13824 840.0 0.090 0.090 0.090 -0.000 0.000 0.000 3/13824 850.0 0.089 0.089 0.089 -0.000 0.000 0.000 3/13824 860.0 0.088 0.088 0.088 -0.000 0.000 0.000 3/13824 870.0 0.087 0.087 0.087 -0.000 0.000 0.000 3/13824 880.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/13824 890.0 0.085 0.085 0.085 -0.000 0.000 0.000 3/13824 900.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/13824 910.0 0.083 0.083 0.083 -0.000 0.000 0.000 3/13824 920.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/13824 930.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/13824 940.0 0.081 0.081 0.081 -0.000 0.000 0.000 3/13824 950.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/13824 960.0 0.079 0.079 0.079 -0.000 0.000 0.000 3/13824 970.0 0.078 0.078 0.078 -0.000 0.000 0.000 3/13824 980.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/13824 990.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/13824 1000.0 0.076 0.076 0.076 -0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|