----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:33]------------------------- 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: [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 5.095789395000000 5.095789395000000 b 5.095789395000000 0.000000000000000 5.095789395000000 c 5.095789395000000 5.095789395000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.77214820958424 0.22785179041576 0.77214820958424 35.453 2 Cl 0.77214820958424 0.77214820958424 0.22785179041576 35.453 3 Cl 0.22785179041576 0.22785179041576 0.77214820958424 35.453 4 Cl 0.22785179041576 0.77214820958424 0.22785179041576 35.453 5 Cl 0.77214820958424 0.22785179041576 0.22785179041576 35.453 6 Cl 0.22785179041576 0.77214820958424 0.77214820958424 35.453 *7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.191578789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.191578789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.191578789999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.27214820958424 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.77214820958424 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.72785179041576 35.453 > 3 4 Cl 0.50000000000000 0.72785179041576 0.00000000000000 35.453 > 4 5 Cl 0.22785179041576 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.77214820958424 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77214820958424 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.27214820958424 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.22785179041576 35.453 > 3 10 Cl 0.50000000000000 0.22785179041576 0.50000000000000 35.453 > 4 11 Cl 0.22785179041576 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.77214820958424 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27214820958424 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.27214820958424 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.22785179041576 35.453 > 3 16 Cl 0.00000000000000 0.72785179041576 0.50000000000000 35.453 > 4 17 Cl 0.72785179041576 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.27214820958424 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77214820958424 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.77214820958424 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.72785179041576 35.453 > 3 22 Cl 0.00000000000000 0.22785179041576 0.00000000000000 35.453 > 4 23 Cl 0.72785179041576 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.27214820958424 0.50000000000000 0.00000000000000 35.453 > 6 *25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.191578789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.191578789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.191578789999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.27214820958424 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.77214820958424 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.72785179041576 35.453 > 3 4 Cl 0.50000000000000 0.72785179041576 0.00000000000000 35.453 > 4 5 Cl 0.22785179041576 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.77214820958424 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77214820958424 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.27214820958424 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.22785179041576 35.453 > 3 10 Cl 0.50000000000000 0.22785179041576 0.50000000000000 35.453 > 4 11 Cl 0.22785179041576 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.77214820958424 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27214820958424 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.27214820958424 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.22785179041576 35.453 > 3 16 Cl 0.00000000000000 0.72785179041576 0.50000000000000 35.453 > 4 17 Cl 0.72785179041576 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.27214820958424 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77214820958424 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.77214820958424 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.72785179041576 35.453 > 3 22 Cl 0.00000000000000 0.22785179041576 0.00000000000000 35.453 > 4 23 Cl 0.72785179041576 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.27214820958424 0.50000000000000 0.00000000000000 35.453 > 6 *25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 7 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 7 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 7 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 7 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 *33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 9 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 9 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 9 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 -------------------------- Born effective charges -------------------------- 1 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 2 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 3 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 4 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 5 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 6 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 7 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 8 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 9 Pt 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 ---------------------------------------------------------------------------- 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): 0.000 Solver_block: 80 / 80 - Time: 0.006 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 (xx) 0.00000000 (xx) 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 (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 05:24:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:35]------------------------- 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): [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 5.095789395000000 5.095789395000000 b 5.095789395000000 0.000000000000000 5.095789395000000 c 5.095789395000000 5.095789395000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.77214820958424 0.22785179041576 0.77214820958424 35.453 2 Cl 0.77214820958424 0.77214820958424 0.22785179041576 35.453 3 Cl 0.22785179041576 0.22785179041576 0.77214820958424 35.453 4 Cl 0.22785179041576 0.77214820958424 0.22785179041576 35.453 5 Cl 0.77214820958424 0.22785179041576 0.22785179041576 35.453 6 Cl 0.22785179041576 0.77214820958424 0.77214820958424 35.453 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.191578789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.191578789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.191578789999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.27214820958424 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.77214820958424 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.72785179041576 35.453 > 3 4 Cl 0.50000000000000 0.72785179041576 0.00000000000000 35.453 > 4 5 Cl 0.22785179041576 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.77214820958424 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77214820958424 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.27214820958424 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.22785179041576 35.453 > 3 10 Cl 0.50000000000000 0.22785179041576 0.50000000000000 35.453 > 4 11 Cl 0.22785179041576 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.77214820958424 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27214820958424 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.27214820958424 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.22785179041576 35.453 > 3 16 Cl 0.00000000000000 0.72785179041576 0.50000000000000 35.453 > 4 17 Cl 0.72785179041576 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.27214820958424 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77214820958424 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.77214820958424 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.72785179041576 35.453 > 3 22 Cl 0.00000000000000 0.22785179041576 0.00000000000000 35.453 > 4 23 Cl 0.72785179041576 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.27214820958424 0.50000000000000 0.00000000000000 35.453 > 6 25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 -------------------------- Born effective charges -------------------------- 1 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 2 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 3 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 4 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 5 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 6 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 7 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 8 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 9 Pt 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 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: -0.00000043 (yyy) -0.00000043 (yyy) -0.00000043 (yyy) 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 05:24:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:37]------------------------- 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): [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 5.095789395000000 5.095789395000000 b 5.095789395000000 0.000000000000000 5.095789395000000 c 5.095789395000000 5.095789395000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.77214820958424 0.22785179041576 0.77214820958424 35.453 2 Cl 0.77214820958424 0.77214820958424 0.22785179041576 35.453 3 Cl 0.22785179041576 0.22785179041576 0.77214820958424 35.453 4 Cl 0.22785179041576 0.77214820958424 0.22785179041576 35.453 5 Cl 0.77214820958424 0.22785179041576 0.22785179041576 35.453 6 Cl 0.22785179041576 0.77214820958424 0.77214820958424 35.453 7 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.191578789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.191578789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.191578789999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.27214820958424 0.00000000000000 35.453 > 1 2 Cl 0.00000000000000 0.00000000000000 0.77214820958424 35.453 > 2 3 Cl 0.50000000000000 0.00000000000000 0.72785179041576 35.453 > 3 4 Cl 0.50000000000000 0.72785179041576 0.00000000000000 35.453 > 4 5 Cl 0.22785179041576 0.00000000000000 0.00000000000000 35.453 > 5 6 Cl 0.77214820958424 0.00000000000000 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.77214820958424 0.50000000000000 35.453 > 1 8 Cl 0.00000000000000 0.50000000000000 0.27214820958424 35.453 > 2 9 Cl 0.50000000000000 0.50000000000000 0.22785179041576 35.453 > 3 10 Cl 0.50000000000000 0.22785179041576 0.50000000000000 35.453 > 4 11 Cl 0.22785179041576 0.50000000000000 0.50000000000000 35.453 > 5 12 Cl 0.77214820958424 0.50000000000000 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.27214820958424 0.50000000000000 35.453 > 1 14 Cl 0.50000000000000 0.00000000000000 0.27214820958424 35.453 > 2 15 Cl 0.00000000000000 0.00000000000000 0.22785179041576 35.453 > 3 16 Cl 0.00000000000000 0.72785179041576 0.50000000000000 35.453 > 4 17 Cl 0.72785179041576 0.00000000000000 0.50000000000000 35.453 > 5 18 Cl 0.27214820958424 0.00000000000000 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.77214820958424 0.00000000000000 35.453 > 1 20 Cl 0.50000000000000 0.50000000000000 0.77214820958424 35.453 > 2 21 Cl 0.00000000000000 0.50000000000000 0.72785179041576 35.453 > 3 22 Cl 0.00000000000000 0.22785179041576 0.00000000000000 35.453 > 4 23 Cl 0.72785179041576 0.50000000000000 0.00000000000000 35.453 > 5 24 Cl 0.27214820958424 0.50000000000000 0.00000000000000 35.453 > 6 25 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 25 26 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 26 27 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 25 28 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 26 29 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 25 30 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 26 31 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 25 32 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 26 33 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 33 34 Pt 0.00000000000000 0.50000000000000 0.50000000000000 195.084 > 33 35 Pt 0.50000000000000 0.00000000000000 0.50000000000000 195.084 > 33 36 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 0.0000000 0.0000000 0.0000000 3.2481276 -------------------------- Born effective charges -------------------------- 1 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 2 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 3 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 4 Cl -0.3581611 0.0000000 0.0000000 0.0000000 -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 5 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 6 Cl -1.2483671 0.0000000 0.0000000 0.0000000 -0.3581611 0.0000000 0.0000000 0.0000000 -0.3581611 7 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 8 Cs 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 0.0000000 0.0000000 0.0000000 1.3311030 9 Pt 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 0.0000000 0.0000000 0.0000000 1.2671727 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000043 (yyy) -0.00000043 (yyy) -0.00000043 (yyy) 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 ... [ 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: 0.65, 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 3.39e-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 1.423 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 9.306 ( 0.000 0.000 0.000) 0.000 9.306 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 10.011 ( 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 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -8.257 8.257 8.257) 14.301 0.316 ( -8.257 8.257 8.257) 14.301 0.425 ( -11.352 11.352 11.352) 19.662 1.421 ( 0.207 -0.207 -0.207) 0.359 1.421 ( 0.207 -0.207 -0.207) 0.359 1.456 ( -1.711 1.711 1.711) 2.964 1.732 ( 0.819 -0.819 -0.819) 1.419 1.732 ( 0.819 -0.819 -0.819) 1.419 2.016 ( -0.762 0.762 0.762) 1.320 2.051 ( -2.299 2.299 2.299) 3.982 2.051 ( -2.299 2.299 2.299) 3.982 2.222 ( 1.977 -1.977 -1.977) 3.425 4.339 ( 0.203 -0.203 -0.203) 0.352 4.350 ( -0.383 0.383 0.383) 0.664 4.350 ( -0.383 0.383 0.383) 0.664 4.629 ( 0.067 -0.067 -0.067) 0.117 4.629 ( 0.067 -0.067 -0.067) 0.117 4.631 ( -0.068 0.068 0.068) 0.118 5.286 ( -0.075 0.075 0.075) 0.130 5.286 ( -0.075 0.075 0.075) 0.130 5.303 ( -0.188 0.188 0.188) 0.325 9.297 ( 0.437 -0.437 -0.437) 0.756 9.297 ( 0.437 -0.437 -0.437) 0.756 9.763 ( 0.295 -0.295 -0.295) 0.511 9.763 ( 0.295 -0.295 -0.295) 0.511 9.986 ( 1.009 -1.009 -1.009) 1.748 10.019 ( 0.107 -0.107 -0.107) 0.186 ======================= 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 3.39e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -6.901 6.901 6.901) 11.953 0.597 ( -6.901 6.901 6.901) 11.953 0.828 ( -10.429 10.429 10.429) 18.063 1.394 ( 1.384 -1.384 -1.384) 2.398 1.394 ( 1.384 -1.384 -1.384) 2.398 1.536 ( -2.445 2.445 2.445) 4.235 1.725 ( -0.502 0.502 0.502) 0.870 1.725 ( -0.502 0.502 0.502) 0.870 2.051 ( -1.071 1.071 1.071) 1.856 2.113 ( 3.933 -3.933 -3.933) 6.812 2.141 ( -2.303 2.303 2.303) 3.989 2.141 ( -2.303 2.303 2.303) 3.989 4.329 ( 0.294 -0.294 -0.294) 0.510 4.369 ( -0.598 0.598 0.598) 1.036 4.369 ( -0.598 0.598 0.598) 1.036 4.624 ( 0.164 -0.164 -0.164) 0.284 4.624 ( 0.164 -0.164 -0.164) 0.284 4.634 ( -0.094 0.094 0.094) 0.164 5.290 ( -0.117 0.117 0.117) 0.203 5.290 ( -0.117 0.117 0.117) 0.203 5.313 ( -0.289 0.289 0.289) 0.500 9.277 ( 0.613 -0.613 -0.613) 1.061 9.277 ( 0.613 -0.613 -0.613) 1.061 9.749 ( 0.428 -0.428 -0.428) 0.741 9.749 ( 0.428 -0.428 -0.428) 0.741 9.943 ( 1.225 -1.225 -1.225) 2.121 10.009 ( 0.368 -0.368 -0.368) 0.637 ======================= 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 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -4.579 4.579 4.579) 7.931 0.812 ( -4.579 4.579 4.579) 7.931 1.176 ( -8.058 8.058 8.058) 13.957 1.328 ( 1.945 -1.945 -1.945) 3.369 1.328 ( 1.945 -1.945 -1.945) 3.369 1.624 ( -2.331 2.331 2.331) 4.037 1.757 ( -0.947 0.947 0.947) 1.640 1.757 ( -0.947 0.947 0.947) 1.640 1.939 ( 5.369 -5.369 -5.369) 9.300 2.087 ( -0.754 0.754 0.754) 1.306 2.209 ( -1.306 1.306 1.306) 2.262 2.209 ( -1.306 1.306 1.306) 2.262 4.319 ( 0.213 -0.213 -0.213) 0.369 4.390 ( -0.479 0.479 0.479) 0.830 4.390 ( -0.479 0.479 0.479) 0.830 4.617 ( 0.181 -0.181 -0.181) 0.313 4.617 ( 0.181 -0.181 -0.181) 0.313 4.637 ( -0.065 0.065 0.065) 0.113 5.294 ( -0.091 0.091 0.091) 0.158 5.294 ( -0.091 0.091 0.091) 0.158 5.322 ( -0.221 0.221 0.221) 0.382 9.257 ( 0.430 -0.430 -0.430) 0.745 9.257 ( 0.430 -0.430 -0.430) 0.745 9.735 ( 0.310 -0.310 -0.310) 0.537 9.735 ( 0.310 -0.310 -0.310) 0.537 9.903 ( 0.838 -0.838 -0.838) 1.452 9.996 ( 0.298 -0.298 -0.298) 0.516 ======================= 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 3.39e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 0.000 0.000) 0.000 0.905 ( -0.000 0.000 0.000) 0.000 1.283 ( -0.000 0.000 0.000) 0.000 1.283 ( -0.000 0.000 0.000) 0.000 1.350 ( -0.000 0.000 0.000) 0.000 1.711 ( -0.000 0.000 0.000) 0.000 1.772 ( 0.000 -0.000 -0.000) 0.000 1.777 ( -0.000 0.000 0.000) 0.000 1.777 ( -0.000 0.000 0.000) 0.000 2.101 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 4.315 ( -0.000 0.000 0.000) 0.000 4.400 ( -0.000 0.000 0.000) 0.000 4.400 ( -0.000 0.000 0.000) 0.000 4.614 ( -0.000 0.000 0.000) 0.000 4.614 ( -0.000 0.000 0.000) 0.000 4.639 ( -0.000 0.000 0.000) 0.000 5.296 ( -0.000 0.000 0.000) 0.000 5.296 ( -0.000 0.000 0.000) 0.000 5.327 ( -0.000 0.000 0.000) 0.000 9.248 ( -0.000 0.000 0.000) 0.000 9.248 ( -0.000 0.000 0.000) 0.000 9.729 ( -0.000 0.000 0.000) 0.000 9.729 ( -0.000 0.000 0.000) 0.000 9.887 ( -0.000 0.000 0.000) 0.000 9.990 ( -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 3.39e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 -0.000 12.902) 12.902 0.323 ( 0.000 -0.000 12.902) 12.902 0.544 ( 0.000 -0.000 21.291) 21.291 1.422 ( -0.000 0.000 -0.093) 0.093 1.439 ( 0.000 -0.000 0.909) 0.909 1.439 ( 0.000 -0.000 0.909) 0.909 1.707 ( -0.000 0.000 -2.889) 2.889 1.707 ( -0.000 0.000 -2.889) 2.889 2.010 ( 0.000 -0.000 0.725) 0.725 2.070 ( 0.000 -0.000 4.592) 4.592 2.070 ( 0.000 -0.000 4.592) 4.592 2.242 ( -0.000 0.000 -1.436) 1.436 4.346 ( 0.000 -0.000 0.297) 0.297 4.346 ( 0.000 -0.000 0.297) 0.297 4.350 ( 0.000 -0.000 0.546) 0.546 4.619 ( -0.000 0.000 -0.859) 0.859 4.619 ( -0.000 0.000 -0.859) 0.859 4.646 ( 0.000 -0.000 1.227) 1.227 5.285 ( 0.000 -0.000 0.049) 0.049 5.285 ( 0.000 -0.000 0.049) 0.049 5.310 ( 0.000 -0.000 0.806) 0.806 9.299 ( -0.000 0.000 -0.434) 0.434 9.306 ( 0.000 -0.000 0.042) 0.042 9.759 ( -0.000 0.000 -0.730) 0.730 9.759 ( -0.000 0.000 -0.730) 0.730 9.971 ( -0.000 0.000 -2.764) 2.764 10.017 ( -0.000 0.000 -0.268) 0.268 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -4.576 4.576 10.469) 12.308 0.566 ( -5.869 5.869 10.663) 13.512 0.831 ( -3.255 3.255 17.744) 18.331 1.405 ( 1.069 -1.069 -0.630) 1.638 1.426 ( 1.427 -1.427 -0.647) 2.119 1.487 ( -2.935 2.935 0.325) 4.163 1.690 ( -1.048 1.048 -1.292) 1.966 1.694 ( -1.197 1.197 -1.870) 2.522 2.039 ( -1.247 1.247 1.107) 2.082 2.137 ( -0.670 0.670 4.266) 4.370 2.142 ( -0.624 0.624 3.521) 3.630 2.175 ( 2.947 -2.947 -1.478) 4.421 4.340 ( 0.541 -0.541 0.277) 0.814 4.357 ( -0.454 0.454 0.407) 0.760 4.369 ( -0.533 0.533 0.827) 1.119 4.609 ( -0.178 0.178 -1.127) 1.155 4.613 ( -0.481 0.481 -1.117) 1.308 4.656 ( 0.550 -0.550 1.501) 1.690 5.287 ( -0.096 0.096 0.060) 0.149 5.289 ( -0.185 0.185 0.111) 0.284 5.319 ( 0.164 -0.164 0.926) 0.955 9.282 ( 0.778 -0.778 -0.230) 1.124 9.298 ( 0.670 -0.670 0.053) 0.949 9.747 ( 0.156 -0.156 -0.883) 0.910 9.748 ( 0.096 -0.096 -0.889) 0.899 9.930 ( 0.135 -0.135 -3.415) 3.421 10.010 ( 0.167 -0.167 -0.478) 0.533 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -4.323 4.323 7.755) 9.876 0.817 ( -3.982 3.982 9.407) 10.964 1.121 ( -5.044 5.044 11.633) 13.646 1.354 ( 1.827 -1.827 -1.075) 2.799 1.360 ( 2.221 -2.221 -2.070) 3.762 1.579 ( -3.802 3.802 0.713) 5.424 1.707 ( -1.456 1.456 -2.196) 3.011 1.719 ( -1.767 1.767 -0.481) 2.545 2.022 ( 5.453 -5.453 -3.326) 8.398 2.089 ( -1.124 1.124 1.866) 2.452 2.196 ( -0.661 0.661 2.425) 2.599 2.219 ( -0.643 0.643 3.202) 3.328 4.330 ( 0.537 -0.537 0.360) 0.840 4.376 ( -0.662 0.662 0.401) 1.019 4.390 ( -0.386 0.386 0.618) 0.825 4.602 ( -0.374 0.374 -0.980) 1.113 4.613 ( -0.578 0.578 -1.048) 1.329 4.654 ( 0.939 -0.939 1.237) 1.815 5.291 ( -0.141 0.141 0.042) 0.205 5.296 ( -0.161 0.161 0.308) 0.383 5.325 ( 0.133 -0.133 0.603) 0.632 9.264 ( 0.672 -0.672 0.288) 0.993 9.278 ( 0.949 -0.949 0.050) 1.343 9.733 ( 0.126 -0.126 -0.736) 0.758 9.734 ( 0.146 -0.146 -0.765) 0.792 9.887 ( -0.085 0.085 -3.193) 3.195 9.999 ( 0.264 -0.264 -0.385) 0.536 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -1.171 1.171 4.358) 4.662 0.967 ( 0.755 -0.755 6.985) 7.066 1.247 ( -0.305 0.305 -1.762) 1.814 1.290 ( 1.077 -1.077 -1.304) 2.005 1.387 ( -1.241 1.241 5.594) 5.863 1.678 ( -1.511 1.511 0.701) 2.249 1.703 ( -3.514 3.514 -3.707) 6.199 1.747 ( -1.275 1.275 -1.394) 2.280 1.848 ( 5.125 -5.125 -1.912) 7.496 2.127 ( 0.344 -0.344 2.335) 2.385 2.226 ( -0.463 0.463 0.374) 0.753 2.251 ( 0.492 -0.492 1.552) 1.701 4.324 ( 0.393 -0.393 0.583) 0.805 4.395 ( -0.448 0.448 0.265) 0.687 4.398 ( 0.002 -0.002 -0.243) 0.243 4.605 ( -0.537 0.537 -0.294) 0.814 4.615 ( -0.366 0.366 -0.600) 0.793 4.642 ( 0.804 -0.804 0.485) 1.236 5.295 ( -0.097 0.097 0.000) 0.138 5.302 ( 0.132 -0.132 0.475) 0.510 5.327 ( 0.041 -0.041 0.067) 0.089 9.257 ( 0.683 -0.683 0.031) 0.966 9.259 ( 0.343 -0.343 1.030) 1.139 9.725 ( -0.040 0.040 -0.503) 0.506 9.725 ( -0.090 0.090 -0.371) 0.392 9.863 ( -0.753 0.753 -2.262) 2.500 9.991 ( 0.101 -0.101 -0.088) 0.168 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 4.180 -4.180 -0.181) 5.914 0.919 ( 6.449 -6.449 0.884) 9.163 1.247 ( 1.575 -1.575 -2.008) 2.999 1.301 ( -1.680 1.680 1.261) 2.690 1.345 ( 3.175 -3.175 -0.736) 4.550 1.653 ( 1.347 -1.347 -1.345) 2.332 1.738 ( 0.777 -0.777 -2.671) 2.888 1.744 ( -0.311 0.311 -2.046) 2.093 1.865 ( -5.818 5.818 3.902) 9.106 2.124 ( 1.757 -1.757 1.398) 2.852 2.227 ( 0.436 -0.436 -0.453) 0.766 2.234 ( 1.647 -1.647 0.026) 2.329 4.325 ( 0.188 -0.188 0.776) 0.820 4.386 ( 0.286 -0.286 -1.009) 1.087 4.401 ( 0.193 -0.193 0.079) 0.285 4.615 ( 0.133 -0.133 0.092) 0.209 4.618 ( -0.462 0.462 0.297) 0.717 4.632 ( -0.006 0.006 -0.424) 0.424 5.295 ( 0.018 -0.018 -0.031) 0.040 5.300 ( 0.369 -0.369 0.288) 0.596 5.325 ( 0.085 -0.085 -0.149) 0.192 9.248 ( 0.029 -0.029 0.006) 0.042 9.271 ( 0.039 -0.039 1.514) 1.515 9.725 ( -0.375 0.375 -0.268) 0.594 9.729 ( -0.373 0.373 0.001) 0.527 9.871 ( -1.526 1.526 -1.072) 2.410 9.993 ( -0.192 0.192 0.176) 0.323 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 8.725 -8.725 -2.116) 12.519 0.744 ( 7.351 -7.351 -1.525) 10.507 1.009 ( 10.545 -10.545 -4.164) 15.484 1.365 ( -1.778 1.778 1.044) 2.723 1.383 ( -2.135 2.135 1.726) 3.478 1.571 ( 3.221 -3.221 -1.749) 4.879 1.705 ( 0.046 -0.046 -1.834) 1.835 1.724 ( 0.037 -0.037 -1.180) 1.181 2.049 ( -5.264 5.264 2.726) 7.928 2.084 ( 2.047 -2.047 0.174) 2.900 2.176 ( 2.517 -2.517 -0.776) 3.643 2.190 ( 2.116 -2.116 -0.491) 3.032 4.333 ( 0.019 -0.019 0.759) 0.759 4.365 ( 0.319 -0.319 -1.056) 1.148 4.388 ( 0.782 -0.782 -0.024) 1.106 4.614 ( -0.035 0.035 0.037) 0.061 4.631 ( -0.194 0.194 -0.120) 0.299 4.631 ( -0.186 0.186 0.077) 0.274 5.293 ( 0.229 -0.229 -0.008) 0.324 5.293 ( 0.203 -0.203 -0.012) 0.288 5.319 ( 0.277 -0.277 -0.051) 0.395 9.256 ( -0.638 0.638 -0.008) 0.902 9.290 ( -0.130 0.130 1.248) 1.261 9.736 ( -0.631 0.631 -0.105) 0.899 9.741 ( -0.540 0.540 0.154) 0.779 9.907 ( -1.954 1.954 -0.210) 2.772 10.003 ( -0.390 0.390 0.193) 0.585 ======================= 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 3.39e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 9.698 -9.698 0.000) 13.716 0.523 ( 9.472 -9.472 0.000) 13.395 0.690 ( 12.867 -12.867 0.000) 18.197 1.404 ( -0.924 0.924 0.000) 1.307 1.437 ( -0.771 0.771 0.000) 1.090 1.482 ( 2.496 -2.496 0.000) 3.530 1.696 ( -0.633 0.633 0.000) 0.895 1.724 ( -0.515 0.515 0.000) 0.729 2.038 ( 1.543 -1.543 0.000) 2.182 2.102 ( 2.883 -2.883 0.000) 4.078 2.118 ( 3.266 -3.266 0.000) 4.619 2.175 ( -3.498 3.498 0.000) 4.947 4.340 ( -0.076 0.076 0.000) 0.108 4.349 ( 0.241 -0.241 0.000) 0.341 4.367 ( 0.859 -0.859 0.000) 1.214 4.618 ( -0.316 0.316 0.000) 0.447 4.631 ( -0.020 0.020 0.000) 0.028 4.634 ( 0.070 -0.070 0.000) 0.099 5.287 ( 0.144 -0.144 0.000) 0.204 5.289 ( 0.154 -0.154 0.000) 0.218 5.311 ( 0.353 -0.353 0.000) 0.499 9.276 ( -0.929 0.929 0.000) 1.314 9.302 ( -0.142 0.142 0.000) 0.201 9.751 ( -0.627 0.627 0.000) 0.887 9.756 ( -0.486 0.486 0.000) 0.687 9.954 ( -1.799 1.799 0.000) 2.544 10.014 ( -0.346 0.346 0.000) 0.489 ======================= 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 3.39e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 -0.000 11.837) 11.837 0.627 ( 0.000 -0.000 11.837) 11.837 1.025 ( 0.000 -0.000 17.634) 17.634 1.416 ( -0.000 0.000 -0.417) 0.417 1.427 ( -0.000 0.000 -2.651) 2.651 1.427 ( -0.000 0.000 -2.651) 2.651 1.666 ( 0.000 -0.000 0.174) 0.174 1.666 ( 0.000 -0.000 0.174) 0.174 2.033 ( 0.000 -0.000 1.013) 1.013 2.185 ( -0.000 0.000 -3.273) 3.273 2.189 ( 0.000 -0.000 4.723) 4.723 2.189 ( 0.000 -0.000 4.723) 4.723 4.357 ( 0.000 -0.000 0.577) 0.577 4.357 ( 0.000 -0.000 0.577) 0.577 4.367 ( 0.000 -0.000 0.769) 0.769 4.590 ( -0.000 0.000 -1.381) 1.381 4.590 ( -0.000 0.000 -1.381) 1.381 4.684 ( 0.000 -0.000 1.785) 1.785 5.287 ( 0.000 -0.000 0.070) 0.070 5.287 ( 0.000 -0.000 0.070) 0.070 5.334 ( 0.000 -0.000 1.040) 1.040 9.294 ( 0.000 -0.000 0.259) 0.259 9.308 ( 0.000 -0.000 0.060) 0.060 9.736 ( -0.000 0.000 -1.029) 1.029 9.736 ( -0.000 0.000 -1.029) 1.029 9.880 ( -0.000 0.000 -4.519) 4.519 10.007 ( -0.000 0.000 -0.493) 0.493 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -2.194 2.194 10.193) 10.655 0.828 ( -4.250 4.250 10.409) 12.020 1.223 ( -0.180 0.180 13.315) 13.317 1.367 ( 1.123 -1.123 -4.226) 4.514 1.381 ( 1.364 -1.364 -1.769) 2.618 1.451 ( -4.288 4.288 -2.541) 6.575 1.681 ( -0.161 0.161 0.705) 0.741 1.686 ( -0.699 0.699 0.725) 1.225 2.068 ( -1.674 1.674 1.153) 2.634 2.094 ( 3.449 -3.449 -3.753) 6.154 2.237 ( 0.483 -0.483 3.572) 3.637 2.249 ( -0.376 0.376 3.562) 3.601 4.352 ( 0.673 -0.673 0.718) 1.193 4.370 ( -0.365 0.365 0.608) 0.798 4.386 ( -0.479 0.479 0.507) 0.846 4.578 ( -0.385 0.385 -1.245) 1.359 4.581 ( -0.608 0.608 -1.383) 1.628 4.695 ( 0.809 -0.809 1.551) 1.928 5.289 ( -0.081 0.081 0.055) 0.128 5.292 ( -0.304 0.304 0.127) 0.448 5.342 ( 0.356 -0.356 0.840) 0.980 9.291 ( 0.732 -0.732 1.004) 1.442 9.300 ( 0.674 -0.674 0.055) 0.954 9.724 ( 0.011 -0.011 -0.879) 0.879 9.725 ( -0.030 0.030 -0.904) 0.905 9.829 ( -0.531 0.531 -4.499) 4.561 9.999 ( 0.131 -0.131 -0.412) 0.452 ======================= 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 3.39e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.408 1.408 7.451) 7.712 1.047 ( -3.141 3.141 9.097) 10.124 1.281 ( 3.781 -3.781 0.612) 5.382 1.287 ( 0.865 -0.865 -3.931) 4.117 1.393 ( -3.084 3.084 2.863) 5.217 1.548 ( -4.876 4.876 -1.570) 7.071 1.675 ( 0.731 -0.731 0.050) 1.035 1.706 ( -0.741 0.741 -0.456) 1.142 1.945 ( 4.839 -4.839 -2.986) 7.466 2.133 ( -2.021 2.021 1.482) 3.220 2.248 ( 1.253 -1.253 1.619) 2.400 2.285 ( 0.355 -0.355 1.983) 2.045 4.346 ( 0.605 -0.605 0.945) 1.274 4.387 ( -0.488 0.488 0.445) 0.821 4.394 ( -0.010 0.010 -0.366) 0.366 4.582 ( -0.853 0.853 -0.551) 1.327 4.585 ( -0.924 0.924 -1.053) 1.678 4.683 ( 1.416 -1.416 0.935) 2.210 5.292 ( -0.113 0.113 0.016) 0.161 5.304 ( -0.401 0.401 0.259) 0.624 5.338 ( 0.587 -0.587 0.387) 0.915 9.279 ( 0.960 -0.960 0.039) 1.358 9.288 ( 0.699 -0.699 1.462) 1.765 9.716 ( -0.048 0.048 -0.663) 0.667 9.716 ( -0.127 0.127 -0.519) 0.549 9.802 ( -1.244 1.244 -3.270) 3.713 9.992 ( 0.101 -0.101 -0.185) 0.234 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 2.964 -2.964 2.194) 4.731 1.118 ( 6.746 -6.746 3.537) 10.175 1.235 ( -1.977 1.977 2.296) 3.617 1.265 ( -1.816 1.816 -0.658) 2.651 1.407 ( 2.747 -2.747 -4.291) 5.788 1.627 ( -2.459 2.459 0.606) 3.530 1.711 ( -0.523 0.523 -1.048) 1.283 1.719 ( -3.404 3.404 0.288) 4.822 1.812 ( 2.594 -2.594 -0.774) 3.749 2.185 ( 0.286 -0.286 2.059) 2.099 2.222 ( 0.672 -0.672 -0.798) 1.241 2.279 ( 1.444 -1.444 0.603) 2.129 4.346 ( 0.486 -0.486 1.067) 1.269 4.380 ( 0.307 -0.307 -1.033) 1.120 4.401 ( -0.263 0.263 0.167) 0.408 4.599 ( -0.929 0.929 -0.459) 1.391 4.602 ( -0.952 0.952 0.008) 1.347 4.654 ( 1.455 -1.455 0.285) 2.078 5.294 ( -0.074 0.074 -0.011) 0.106 5.314 ( 0.023 -0.023 0.458) 0.459 5.325 ( 0.418 -0.418 -0.211) 0.627 9.258 ( 0.700 -0.700 0.015) 0.990 9.292 ( 0.334 -0.334 1.118) 1.214 9.713 ( -0.252 0.252 -0.386) 0.525 9.718 ( -0.350 0.350 -0.153) 0.518 9.812 ( -1.846 1.846 -1.384) 2.955 9.991 ( -0.083 0.083 0.016) 0.118 ======================= 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 3.39e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 5.792 -5.792 0.000) 8.192 0.933 ( 8.926 -8.926 0.000) 12.623 1.218 ( 8.175 -8.175 0.000) 11.561 1.322 ( -2.330 2.330 0.000) 3.295 1.329 ( -2.741 2.741 0.000) 3.877 1.659 ( 4.258 -4.258 0.000) 6.022 1.680 ( -1.208 1.208 0.000) 1.709 1.712 ( -0.240 0.240 0.000) 0.340 1.917 ( -6.556 6.556 0.000) 9.272 2.146 ( 2.641 -2.641 0.000) 3.734 2.219 ( 0.334 -0.334 0.000) 0.472 2.234 ( 2.318 -2.318 0.000) 3.278 4.344 ( 0.335 -0.335 0.000) 0.474 4.363 ( 0.305 -0.305 0.000) 0.432 4.402 ( 0.285 -0.285 0.000) 0.402 4.617 ( -0.656 0.656 0.000) 0.928 4.623 ( -0.623 0.623 0.000) 0.881 4.625 ( 0.860 -0.860 0.000) 1.216 5.295 ( 0.025 -0.025 0.000) 0.035 5.305 ( 0.611 -0.611 0.000) 0.864 5.322 ( 0.001 -0.001 0.000) 0.001 9.248 ( 0.041 -0.041 0.000) 0.058 9.296 ( -0.014 0.014 0.000) 0.020 9.720 ( -0.518 0.518 0.000) 0.732 9.729 ( -0.527 0.527 0.000) 0.745 9.854 ( -2.114 2.114 0.000) 2.990 9.996 ( -0.282 0.282 0.000) 0.399 ======================= 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 3.39e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.000 -0.000 10.282) 10.282 0.899 ( 0.000 -0.000 10.282) 10.282 1.312 ( -0.000 0.000 -6.297) 6.297 1.312 ( -0.000 0.000 -6.297) 6.297 1.392 ( 0.000 -0.000 11.786) 11.786 1.404 ( -0.000 0.000 -0.501) 0.501 1.697 ( 0.000 -0.000 1.521) 1.521 1.697 ( 0.000 -0.000 1.521) 1.521 2.055 ( 0.000 -0.000 0.709) 0.709 2.085 ( -0.000 0.000 -4.499) 4.499 2.286 ( 0.000 -0.000 2.875) 2.875 2.286 ( 0.000 -0.000 2.875) 2.875 4.373 ( 0.000 -0.000 0.621) 0.621 4.373 ( 0.000 -0.000 0.621) 0.621 4.384 ( 0.000 -0.000 0.541) 0.541 4.557 ( -0.000 0.000 -1.196) 1.196 4.557 ( -0.000 0.000 -1.196) 1.196 4.724 ( 0.000 -0.000 1.294) 1.294 5.289 ( 0.000 -0.000 0.051) 0.051 5.289 ( 0.000 -0.000 0.051) 0.051 5.356 ( 0.000 -0.000 0.653) 0.653 9.309 ( 0.000 -0.000 0.042) 0.042 9.316 ( 0.000 -0.000 1.359) 1.359 9.714 ( -0.000 0.000 -0.724) 0.724 9.714 ( -0.000 0.000 -0.724) 0.724 9.766 ( -0.000 0.000 -4.258) 4.258 9.996 ( -0.000 0.000 -0.337) 0.337 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.737 0.737 8.700) 8.762 1.067 ( -3.335 3.335 8.951) 10.118 1.229 ( -0.080 0.080 -6.782) 6.783 1.267 ( -3.066 3.066 -6.637) 7.928 1.382 ( 1.743 -1.743 0.020) 2.465 1.511 ( -0.698 0.698 5.730) 5.814 1.702 ( 0.843 -0.843 0.582) 1.327 1.705 ( 0.382 -0.382 0.564) 0.780 2.000 ( 2.682 -2.682 -3.041) 4.861 2.089 ( -2.031 2.031 0.502) 2.916 2.300 ( 1.056 -1.056 1.364) 2.023 2.312 ( 0.105 -0.105 1.366) 1.374 4.372 ( 0.483 -0.483 0.777) 1.035 4.383 ( -0.278 0.278 0.367) 0.538 4.390 ( 0.018 -0.018 -0.228) 0.229 4.553 ( -0.660 0.660 -0.696) 1.164 4.554 ( -0.725 0.725 -0.557) 1.167 4.724 ( 0.989 -0.989 0.654) 1.544 5.290 ( -0.063 0.063 0.022) 0.091 5.294 ( -0.401 0.401 0.058) 0.570 5.356 ( 0.465 -0.465 0.312) 0.728 9.301 ( 0.675 -0.675 0.023) 0.955 9.323 ( 0.662 -0.662 1.107) 1.450 9.708 ( -0.051 0.051 -0.408) 0.414 9.708 ( -0.077 0.077 -0.378) 0.394 9.735 ( -1.040 1.040 -2.457) 2.863 9.992 ( 0.060 -0.060 -0.157) 0.179 ======================= 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 3.39e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 1.931 -1.931 0.000) 2.731 1.200 ( -2.277 2.277 0.000) 3.220 1.206 ( -2.217 2.217 0.000) 3.136 1.297 ( 5.201 -5.201 0.000) 7.355 1.332 ( -5.198 5.198 0.000) 7.351 1.575 ( -2.053 2.053 0.000) 2.904 1.680 ( 0.499 -0.499 0.000) 0.705 1.700 ( 0.080 -0.080 0.000) 0.113 1.898 ( 3.979 -3.979 0.000) 5.627 2.152 ( -2.507 2.507 0.000) 3.546 2.268 ( 2.044 -2.044 0.000) 2.891 2.310 ( 0.729 -0.729 0.000) 1.031 4.368 ( 0.504 -0.504 0.000) 0.712 4.379 ( 0.345 -0.345 0.000) 0.488 4.394 ( -0.391 0.391 0.000) 0.553 4.571 ( -1.033 1.033 0.000) 1.461 4.576 ( -1.133 1.133 0.000) 1.602 4.695 ( 1.593 -1.593 0.000) 2.252 5.292 ( -0.097 0.097 0.000) 0.137 5.307 ( -0.528 0.528 0.000) 0.747 5.342 ( 0.775 -0.775 0.000) 1.096 9.280 ( 0.963 -0.963 0.000) 1.362 9.312 ( 0.692 -0.692 0.000) 0.979 9.706 ( -0.085 0.085 0.000) 0.120 9.710 ( -0.232 0.232 0.000) 0.328 9.757 ( -1.760 1.760 0.000) 2.489 9.990 ( 0.016 -0.016 0.000) 0.022 ======================= 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 3.39e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 -0.000 0.000) 0.000 1.123 ( 0.000 -0.000 0.000) 0.000 1.137 ( -0.000 0.000 -0.000) 0.000 1.137 ( -0.000 0.000 -0.000) 0.000 1.396 ( 0.000 -0.000 0.000) 0.000 1.555 ( 0.000 -0.000 0.000) 0.000 1.718 ( 0.000 -0.000 0.000) 0.000 1.718 ( 0.000 -0.000 0.000) 0.000 2.011 ( 0.000 -0.000 0.000) 0.000 2.064 ( 0.000 -0.000 0.000) 0.000 2.322 ( 0.000 -0.000 0.000) 0.000 2.322 ( 0.000 -0.000 0.000) 0.000 4.382 ( 0.000 -0.000 0.000) 0.000 4.382 ( 0.000 -0.000 0.000) 0.000 4.391 ( 0.000 -0.000 0.000) 0.000 4.540 ( 0.000 -0.000 0.000) 0.000 4.540 ( 0.000 -0.000 0.000) 0.000 4.741 ( 0.000 -0.000 0.000) 0.000 5.289 ( 0.000 -0.000 0.000) 0.000 5.289 ( 0.000 -0.000 0.000) 0.000 5.364 ( 0.000 -0.000 0.000) 0.000 9.309 ( 0.000 -0.000 0.000) 0.000 9.339 ( 0.000 -0.000 0.000) 0.000 9.704 ( 0.000 -0.000 0.000) 0.000 9.704 ( 0.000 -0.000 0.000) 0.000 9.705 ( 0.000 -0.000 0.000) 0.000 9.992 ( 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 7.174 10.542) 12.751 0.741 ( 0.000 7.180 9.086) 11.581 1.059 ( 0.000 3.638 14.813) 15.254 1.380 ( -0.000 -2.317 -1.681) 2.863 1.398 ( -0.000 -2.334 -1.612) 2.837 1.515 ( 0.000 5.881 -1.088) 5.981 1.681 ( 0.000 0.781 -0.624) 0.999 1.694 ( 0.000 1.687 -0.336) 1.720 2.073 ( 0.000 2.852 1.357) 3.158 2.093 ( -0.000 -6.426 -3.256) 7.204 2.197 ( 0.000 0.745 4.257) 4.321 2.204 ( 0.000 0.708 3.230) 3.307 4.345 ( 0.000 -0.367 0.482) 0.605 4.358 ( 0.000 0.105 0.501) 0.512 4.387 ( 0.000 0.894 0.668) 1.116 4.599 ( -0.000 0.659 -1.624) 1.753 4.603 ( 0.000 0.864 -0.826) 1.195 4.666 ( 0.000 -1.412 1.542) 2.091 5.291 ( 0.000 0.251 0.017) 0.251 5.292 ( 0.000 0.395 0.225) 0.454 5.328 ( 0.000 -0.404 0.852) 0.943 9.269 ( -0.000 -1.534 0.329) 1.569 9.300 ( -0.000 -0.292 0.035) 0.294 9.731 ( -0.000 -0.376 -0.881) 0.958 9.737 ( -0.000 -0.112 -0.909) 0.916 9.882 ( -0.000 -0.222 -3.855) 3.861 10.003 ( -0.000 -0.266 -0.460) 0.532 ======================= 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 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.791 5.572 7.401) 9.298 0.954 ( -1.685 5.471 9.026) 10.689 1.250 ( 0.821 1.355 5.335) 5.565 1.333 ( -1.120 0.174 -0.052) 1.135 1.340 ( 0.879 -2.600 0.297) 2.761 1.589 ( -3.085 6.019 -3.001) 7.400 1.672 ( -0.494 -0.591 -2.298) 2.424 1.727 ( -0.434 2.025 1.337) 2.465 1.945 ( 2.246 -8.048 -3.179) 8.940 2.132 ( -0.049 3.012 1.788) 3.504 2.228 ( 0.541 -0.345 1.378) 1.520 2.255 ( -0.179 0.347 2.947) 2.973 4.341 ( 0.899 -0.144 0.669) 1.130 4.375 ( -1.008 0.162 0.487) 1.131 4.400 ( 0.060 0.378 0.061) 0.388 4.588 ( -0.494 0.497 -1.697) 1.836 4.613 ( 0.006 1.669 -0.195) 1.680 4.659 ( 0.380 -2.077 1.114) 2.388 5.293 ( 0.002 0.180 -0.025) 0.182 5.303 ( -0.038 0.580 0.416) 0.715 5.329 ( 0.112 -0.530 0.437) 0.696 9.260 ( 0.037 -0.972 0.734) 1.218 9.291 ( 1.167 -0.184 0.347) 1.231 9.719 ( -0.241 -0.265 -0.626) 0.721 9.725 ( 0.002 -0.154 -0.721) 0.738 9.838 ( -0.811 -0.190 -3.350) 3.452 9.994 ( 0.102 -0.203 -0.282) 0.362 ======================= 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 3.39e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 3.659 0.000 3.659) 5.175 1.082 ( 5.402 0.000 5.402) 7.640 1.213 ( -1.183 -0.000 -1.183) 1.673 1.292 ( 0.641 -0.000 0.641) 0.906 1.437 ( 0.506 0.000 0.506) 0.716 1.633 ( -4.208 -0.000 -4.208) 5.952 1.636 ( -2.090 0.000 -2.090) 2.956 1.791 ( 1.206 0.000 1.206) 1.705 1.807 ( 0.273 -0.000 0.273) 0.386 2.170 ( 1.758 0.000 1.758) 2.486 2.224 ( -0.331 0.000 -0.331) 0.469 2.278 ( 1.395 -0.000 1.395) 1.973 4.339 ( 0.865 0.000 0.865) 1.224 4.390 ( -0.298 0.000 -0.298) 0.421 4.397 ( -0.113 0.000 -0.113) 0.159 4.583 ( -1.257 0.000 -1.257) 1.777 4.633 ( 0.573 -0.000 0.573) 0.811 4.639 ( 0.287 0.000 0.287) 0.405 5.294 ( -0.042 0.000 -0.042) 0.059 5.312 ( 0.470 0.000 0.470) 0.665 5.326 ( -0.023 -0.000 -0.023) 0.033 9.259 ( 0.363 0.000 0.363) 0.513 9.283 ( 1.157 0.000 1.157) 1.637 9.716 ( -0.390 0.000 -0.390) 0.551 9.718 ( -0.353 0.000 -0.353) 0.500 9.821 ( -2.138 0.000 -2.138) 3.024 9.990 ( -0.028 0.000 -0.028) 0.039 ======================= 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 3.39e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 5.055 8.932) 10.263 0.970 ( 0.000 4.545 9.418) 10.458 1.296 ( -0.000 -1.249 -4.599) 4.766 1.333 ( 0.000 1.133 2.617) 2.852 1.384 ( -0.000 -1.815 -0.223) 1.828 1.448 ( 0.000 4.803 0.831) 4.874 1.665 ( -0.000 -1.992 -0.616) 2.085 1.722 ( 0.000 1.940 1.563) 2.491 2.007 ( -0.000 -5.954 -3.571) 6.943 2.103 ( 0.000 3.387 1.000) 3.531 2.268 ( 0.000 -1.431 1.878) 2.361 2.287 ( 0.000 0.164 2.776) 2.781 4.362 ( 0.000 -0.388 0.877) 0.959 4.373 ( 0.000 -0.015 0.584) 0.584 4.395 ( 0.000 0.415 -0.058) 0.419 4.560 ( -0.000 0.213 -1.398) 1.415 4.584 ( 0.000 2.022 -0.621) 2.115 4.701 ( -0.000 -1.840 1.111) 2.149 5.291 ( 0.000 0.165 0.007) 0.165 5.297 ( 0.000 0.680 0.179) 0.703 5.346 ( -0.000 -0.770 0.546) 0.944 9.286 ( -0.000 -1.544 0.608) 1.659 9.309 ( 0.000 -0.265 0.867) 0.907 9.712 ( -0.000 -0.120 -0.617) 0.629 9.716 ( -0.000 0.042 -0.722) 0.723 9.782 ( -0.000 0.976 -3.748) 3.873 9.994 ( -0.000 -0.155 -0.274) 0.315 ======================= 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 3.39e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 3.374 2.605 6.237) 7.554 1.156 ( -2.521 3.115 6.834) 7.922 1.221 ( 1.472 -1.701 -3.094) 3.825 1.326 ( 4.452 -0.355 -0.055) 4.467 1.372 ( -4.303 2.578 -4.338) 6.631 1.541 ( -3.573 1.910 1.827) 4.445 1.619 ( -0.929 -3.720 -1.634) 4.168 1.760 ( 1.162 3.668 0.733) 3.917 1.887 ( 1.954 -5.762 -1.394) 6.241 2.165 ( -0.823 3.578 0.772) 3.752 2.249 ( 0.774 -2.879 0.393) 3.007 2.310 ( 0.786 -0.062 1.233) 1.463 4.363 ( 0.825 -0.206 0.987) 1.302 4.384 ( -0.404 -0.057 -0.007) 0.408 4.392 ( -0.077 0.101 -0.407) 0.426 4.554 ( -1.161 -0.001 -0.850) 1.439 4.610 ( 0.208 2.860 -0.045) 2.868 4.679 ( 0.562 -2.525 0.471) 2.629 5.293 ( -0.021 0.105 -0.013) 0.107 5.311 ( -0.128 0.919 0.191) 0.947 5.337 ( 0.323 -1.025 0.160) 1.087 9.274 ( 0.299 -0.930 0.226) 1.003 9.311 ( 0.900 -0.219 0.913) 1.301 9.708 ( -0.207 -0.010 -0.324) 0.385 9.709 ( -0.246 0.009 -0.430) 0.495 9.767 ( -1.229 0.994 -1.817) 2.408 9.990 ( -0.010 -0.069 -0.089) 0.113 ======================= 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 3.39e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 7.138 -1.801 -0.000) 7.362 1.120 ( 5.224 -6.782 0.000) 8.560 1.256 ( -2.392 1.839 0.000) 3.017 1.310 ( 1.440 3.918 -0.000) 4.174 1.372 ( 2.005 -1.481 -0.000) 2.493 1.583 ( -4.810 -5.136 0.000) 7.036 1.620 ( -3.457 1.674 0.000) 3.841 1.791 ( 2.983 -3.752 0.000) 4.793 1.828 ( -0.902 7.508 -0.000) 7.562 2.195 ( 1.384 -3.692 0.000) 3.943 2.218 ( -0.297 2.550 -0.000) 2.567 2.295 ( 2.157 -0.480 -0.000) 2.210 4.359 ( 0.835 -0.168 -0.000) 0.852 4.373 ( 0.474 -0.111 -0.000) 0.487 4.399 ( -0.473 0.046 0.000) 0.476 4.566 ( -1.884 -0.300 0.000) 1.908 4.641 ( 0.668 2.843 -0.000) 2.921 4.643 ( 0.537 -2.497 0.000) 2.554 5.294 ( -0.055 -0.011 0.000) 0.056 5.319 ( 0.478 -1.018 0.000) 1.124 5.324 ( 0.095 0.859 -0.000) 0.865 9.263 ( 0.701 0.039 -0.000) 0.702 9.305 ( 0.824 0.008 -0.000) 0.824 9.709 ( -0.355 0.147 0.000) 0.384 9.714 ( -0.592 0.155 0.000) 0.612 9.790 ( -2.567 0.594 0.000) 2.635 9.990 ( -0.144 0.078 0.000) 0.164 ======================= 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 3.39e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 1.194 0.000) 1.194 1.162 ( 0.000 2.791 -0.000) 2.791 1.185 ( 0.000 3.064 0.000) 3.064 1.200 ( 0.000 5.126 -0.000) 5.126 1.381 ( -0.000 -1.071 0.000) 1.071 1.537 ( -0.000 -0.954 0.000) 0.954 1.657 ( -0.000 -4.242 0.000) 4.242 1.742 ( 0.000 1.955 0.000) 1.955 1.951 ( -0.000 -4.469 0.000) 4.469 2.116 ( 0.000 3.597 0.000) 3.597 2.292 ( -0.000 -2.389 0.000) 2.389 2.323 ( 0.000 0.045 0.000) 0.045 4.381 ( -0.000 -0.045 0.000) 0.045 4.382 ( 0.000 0.014 0.000) 0.014 4.385 ( -0.000 -0.300 -0.000) 0.300 4.540 ( -0.000 -0.002 0.000) 0.002 4.576 ( 0.000 2.585 0.000) 2.585 4.715 ( -0.000 -2.025 0.000) 2.025 5.291 ( 0.000 0.125 0.000) 0.125 5.300 ( 0.000 0.809 0.000) 0.809 5.353 ( -0.000 -0.899 0.000) 0.899 9.291 ( -0.000 -1.288 0.000) 1.288 9.328 ( -0.000 -0.496 0.000) 0.496 9.704 ( -0.000 -0.012 0.000) 0.012 9.705 ( -0.000 -0.029 0.000) 0.029 9.731 ( 0.000 1.604 0.000) 1.604 9.990 ( -0.000 -0.093 0.000) 0.093 ======================= 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 3.39e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 0.000 0.000) 0.000 1.222 ( -0.000 -1.008 0.000) 1.008 1.222 ( 0.000 1.008 -0.000) 1.008 1.284 ( -0.000 -0.000 -0.000) 0.000 1.363 ( 0.000 -0.000 0.000) 0.000 1.555 ( -0.000 -3.026 -0.000) 3.026 1.555 ( 0.000 3.026 0.000) 3.026 1.804 ( -0.000 -0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 2.212 ( -0.000 -3.862 0.000) 3.862 2.212 ( 0.000 3.862 0.000) 3.862 2.323 ( 0.000 -0.000 0.000) 0.000 4.381 ( -0.000 -0.051 0.000) 0.051 4.381 ( 0.000 0.051 0.000) 0.051 4.382 ( -0.000 -0.000 -0.000) 0.000 4.540 ( 0.000 -0.000 0.000) 0.000 4.650 ( -0.000 -3.108 0.000) 3.108 4.650 ( 0.000 3.108 0.000) 3.108 5.293 ( 0.000 0.000 0.000) 0.000 5.325 ( -0.000 -1.194 0.000) 1.194 5.325 ( 0.000 1.194 0.000) 1.194 9.271 ( -0.000 -0.000 0.000) 0.000 9.322 ( 0.000 -0.000 0.000) 0.000 9.704 ( -0.000 -0.010 0.000) 0.010 9.704 ( 0.000 0.010 0.000) 0.010 9.755 ( 0.000 -0.000 0.000) 0.000 9.989 ( 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 56.306 56.306 56.306 -0.000 -0.000 0.000 3/13824 20.0 11.844 11.844 11.844 -0.000 -0.000 0.000 3/13824 30.0 6.429 6.429 6.429 -0.000 -0.000 0.000 3/13824 40.0 4.511 4.511 4.511 -0.000 -0.000 0.000 3/13824 50.0 3.505 3.505 3.505 -0.000 -0.000 0.000 3/13824 60.0 2.877 2.877 2.877 -0.000 -0.000 0.000 3/13824 70.0 2.444 2.444 2.444 -0.000 -0.000 0.000 3/13824 80.0 2.127 2.127 2.127 -0.000 -0.000 0.000 3/13824 90.0 1.885 1.885 1.885 -0.000 -0.000 0.000 3/13824 100.0 1.693 1.693 1.693 -0.000 -0.000 0.000 3/13824 110.0 1.537 1.537 1.537 -0.000 -0.000 0.000 3/13824 120.0 1.408 1.408 1.408 -0.000 -0.000 0.000 3/13824 130.0 1.299 1.299 1.299 -0.000 -0.000 0.000 3/13824 140.0 1.206 1.206 1.206 -0.000 -0.000 0.000 3/13824 150.0 1.126 1.126 1.126 -0.000 -0.000 0.000 3/13824 160.0 1.056 1.056 1.056 -0.000 -0.000 0.000 3/13824 170.0 0.994 0.994 0.994 -0.000 -0.000 0.000 3/13824 180.0 0.940 0.940 0.940 -0.000 -0.000 0.000 3/13824 190.0 0.891 0.891 0.891 -0.000 -0.000 0.000 3/13824 200.0 0.846 0.846 0.846 -0.000 -0.000 0.000 3/13824 210.0 0.807 0.807 0.807 -0.000 -0.000 0.000 3/13824 220.0 0.770 0.770 0.770 -0.000 -0.000 0.000 3/13824 230.0 0.737 0.737 0.737 -0.000 -0.000 0.000 3/13824 240.0 0.707 0.707 0.707 -0.000 -0.000 0.000 3/13824 250.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/13824 260.0 0.654 0.654 0.654 -0.000 -0.000 0.000 3/13824 270.0 0.630 0.630 0.630 -0.000 -0.000 0.000 3/13824 280.0 0.608 0.608 0.608 -0.000 -0.000 0.000 3/13824 290.0 0.587 0.587 0.587 -0.000 -0.000 0.000 3/13824 300.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/13824 310.0 0.550 0.550 0.550 -0.000 -0.000 0.000 3/13824 320.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/13824 330.0 0.517 0.517 0.517 -0.000 -0.000 0.000 3/13824 340.0 0.502 0.502 0.502 -0.000 -0.000 0.000 3/13824 350.0 0.488 0.488 0.488 -0.000 -0.000 0.000 3/13824 360.0 0.475 0.475 0.475 -0.000 -0.000 0.000 3/13824 370.0 0.462 0.462 0.462 -0.000 -0.000 0.000 3/13824 380.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/13824 390.0 0.439 0.439 0.439 -0.000 -0.000 0.000 3/13824 400.0 0.428 0.428 0.428 -0.000 -0.000 0.000 3/13824 410.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/13824 420.0 0.408 0.408 0.408 -0.000 -0.000 0.000 3/13824 430.0 0.399 0.399 0.399 -0.000 -0.000 0.000 3/13824 440.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/13824 450.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/13824 460.0 0.374 0.374 0.374 -0.000 -0.000 0.000 3/13824 470.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/13824 480.0 0.358 0.358 0.358 -0.000 -0.000 0.000 3/13824 490.0 0.351 0.351 0.351 -0.000 -0.000 0.000 3/13824 500.0 0.344 0.344 0.344 -0.000 -0.000 0.000 3/13824 510.0 0.338 0.338 0.338 -0.000 -0.000 0.000 3/13824 520.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/13824 530.0 0.325 0.325 0.325 -0.000 -0.000 0.000 3/13824 540.0 0.319 0.319 0.319 -0.000 -0.000 0.000 3/13824 550.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/13824 560.0 0.308 0.308 0.308 -0.000 -0.000 0.000 3/13824 570.0 0.303 0.303 0.303 -0.000 -0.000 0.000 3/13824 580.0 0.298 0.298 0.298 -0.000 -0.000 0.000 3/13824 590.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/13824 600.0 0.288 0.288 0.288 -0.000 -0.000 0.000 3/13824 610.0 0.284 0.284 0.284 -0.000 -0.000 0.000 3/13824 620.0 0.279 0.279 0.279 -0.000 -0.000 0.000 3/13824 630.0 0.275 0.275 0.275 -0.000 -0.000 0.000 3/13824 640.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/13824 650.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/13824 660.0 0.263 0.263 0.263 -0.000 -0.000 0.000 3/13824 670.0 0.259 0.259 0.259 -0.000 -0.000 0.000 3/13824 680.0 0.255 0.255 0.255 -0.000 -0.000 0.000 3/13824 690.0 0.252 0.252 0.252 -0.000 -0.000 0.000 3/13824 700.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/13824 710.0 0.245 0.245 0.245 -0.000 -0.000 0.000 3/13824 720.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/13824 730.0 0.238 0.238 0.238 -0.000 -0.000 0.000 3/13824 740.0 0.235 0.235 0.235 -0.000 -0.000 0.000 3/13824 750.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/13824 760.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/13824 770.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/13824 780.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/13824 790.0 0.221 0.221 0.221 -0.000 -0.000 0.000 3/13824 800.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/13824 810.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/13824 820.0 0.213 0.213 0.213 -0.000 -0.000 0.000 3/13824 830.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/13824 840.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/13824 850.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/13824 860.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/13824 870.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/13824 880.0 0.199 0.199 0.199 -0.000 -0.000 0.000 3/13824 890.0 0.196 0.196 0.196 -0.000 -0.000 0.000 3/13824 900.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/13824 910.0 0.192 0.192 0.192 -0.000 -0.000 0.000 3/13824 920.0 0.190 0.190 0.190 -0.000 -0.000 0.000 3/13824 930.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/13824 940.0 0.186 0.186 0.186 -0.000 -0.000 0.000 3/13824 950.0 0.184 0.184 0.184 -0.000 -0.000 0.000 3/13824 960.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/13824 970.0 0.181 0.181 0.181 -0.000 -0.000 0.000 3/13824 980.0 0.179 0.179 0.179 -0.000 -0.000 0.000 3/13824 990.0 0.177 0.177 0.177 -0.000 -0.000 0.000 3/13824 1000.0 0.175 0.175 0.175 -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 05:24:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|