----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:33:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 5.304203340000000 5.304203340000000 b 5.304203340000000 0.000000000000000 5.304203340000000 c 5.304203340000000 5.304203340000000 0.000000000000000 Atomic positions (fractional): *1 Br 0.23336166295344 0.76663833704656 0.76663833704656 79.904 2 Br 0.23336166295344 0.76663833704656 0.23336166295344 79.904 3 Br 0.76663833704656 0.23336166295344 0.76663833704656 79.904 4 Br 0.76663833704656 0.23336166295344 0.23336166295344 79.904 5 Br 0.76663833704656 0.76663833704656 0.23336166295344 79.904 6 Br 0.23336166295344 0.23336166295344 0.76663833704656 79.904 *7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.608406680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.608406680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.608406680000000 Atomic positions (fractional): *1 Br 0.76663833704656 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.73336166295344 0.00000000000000 79.904 > 2 3 Br 0.50000000000000 0.26663833704656 0.00000000000000 79.904 > 3 4 Br 0.23336166295344 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.76663833704656 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.73336166295344 79.904 > 6 7 Br 0.76663833704656 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.23336166295344 0.50000000000000 79.904 > 2 9 Br 0.50000000000000 0.76663833704656 0.50000000000000 79.904 > 3 10 Br 0.23336166295344 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.00000000000000 0.50000000000000 0.26663833704656 79.904 > 5 12 Br 0.50000000000000 0.50000000000000 0.23336166295344 79.904 > 6 13 Br 0.26663833704656 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.00000000000000 0.73336166295344 0.50000000000000 79.904 > 2 15 Br 0.00000000000000 0.26663833704656 0.50000000000000 79.904 > 3 16 Br 0.73336166295344 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.50000000000000 0.00000000000000 0.26663833704656 79.904 > 5 18 Br 0.00000000000000 0.00000000000000 0.23336166295344 79.904 > 6 19 Br 0.26663833704656 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.00000000000000 0.23336166295344 0.00000000000000 79.904 > 2 21 Br 0.00000000000000 0.76663833704656 0.00000000000000 79.904 > 3 22 Br 0.73336166295344 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.50000000000000 0.50000000000000 0.76663833704656 79.904 > 5 24 Br 0.00000000000000 0.50000000000000 0.73336166295344 79.904 > 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 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 10.608406680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.608406680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.608406680000000 Atomic positions (fractional): *1 Br 0.76663833704656 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.73336166295344 0.00000000000000 79.904 > 2 3 Br 0.50000000000000 0.26663833704656 0.00000000000000 79.904 > 3 4 Br 0.23336166295344 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.76663833704656 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.73336166295344 79.904 > 6 7 Br 0.76663833704656 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.23336166295344 0.50000000000000 79.904 > 2 9 Br 0.50000000000000 0.76663833704656 0.50000000000000 79.904 > 3 10 Br 0.23336166295344 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.00000000000000 0.50000000000000 0.26663833704656 79.904 > 5 12 Br 0.50000000000000 0.50000000000000 0.23336166295344 79.904 > 6 13 Br 0.26663833704656 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.00000000000000 0.73336166295344 0.50000000000000 79.904 > 2 15 Br 0.00000000000000 0.26663833704656 0.50000000000000 79.904 > 3 16 Br 0.73336166295344 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.50000000000000 0.00000000000000 0.26663833704656 79.904 > 5 18 Br 0.00000000000000 0.00000000000000 0.23336166295344 79.904 > 6 19 Br 0.26663833704656 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.00000000000000 0.23336166295344 0.00000000000000 79.904 > 2 21 Br 0.00000000000000 0.76663833704656 0.00000000000000 79.904 > 3 22 Br 0.73336166295344 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.50000000000000 0.50000000000000 0.76663833704656 79.904 > 5 24 Br 0.00000000000000 0.50000000000000 0.73336166295344 79.904 > 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 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 ---------------------------- 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 -------------------------- Born effective charges -------------------------- 1 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 2 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 3 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 4 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 5 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 6 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 7 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 8 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 9 Pt 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 ---------------------------------------------------------------------------- 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 08:33:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:33:50]------------------------- 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 5.304203340000000 5.304203340000000 b 5.304203340000000 0.000000000000000 5.304203340000000 c 5.304203340000000 5.304203340000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.23336166295344 0.76663833704656 0.76663833704656 79.904 2 Br 0.23336166295344 0.76663833704656 0.23336166295344 79.904 3 Br 0.76663833704656 0.23336166295344 0.76663833704656 79.904 4 Br 0.76663833704656 0.23336166295344 0.23336166295344 79.904 5 Br 0.76663833704656 0.76663833704656 0.23336166295344 79.904 6 Br 0.23336166295344 0.23336166295344 0.76663833704656 79.904 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.608406680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.608406680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.608406680000000 Atomic positions (fractional): 1 Br 0.76663833704656 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.73336166295344 0.00000000000000 79.904 > 2 3 Br 0.50000000000000 0.26663833704656 0.00000000000000 79.904 > 3 4 Br 0.23336166295344 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.76663833704656 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.73336166295344 79.904 > 6 7 Br 0.76663833704656 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.23336166295344 0.50000000000000 79.904 > 2 9 Br 0.50000000000000 0.76663833704656 0.50000000000000 79.904 > 3 10 Br 0.23336166295344 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.00000000000000 0.50000000000000 0.26663833704656 79.904 > 5 12 Br 0.50000000000000 0.50000000000000 0.23336166295344 79.904 > 6 13 Br 0.26663833704656 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.00000000000000 0.73336166295344 0.50000000000000 79.904 > 2 15 Br 0.00000000000000 0.26663833704656 0.50000000000000 79.904 > 3 16 Br 0.73336166295344 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.50000000000000 0.00000000000000 0.26663833704656 79.904 > 5 18 Br 0.00000000000000 0.00000000000000 0.23336166295344 79.904 > 6 19 Br 0.26663833704656 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.00000000000000 0.23336166295344 0.00000000000000 79.904 > 2 21 Br 0.00000000000000 0.76663833704656 0.00000000000000 79.904 > 3 22 Br 0.73336166295344 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.50000000000000 0.50000000000000 0.76663833704656 79.904 > 5 24 Br 0.00000000000000 0.50000000000000 0.73336166295344 79.904 > 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 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 ---------------------------- 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 -------------------------- Born effective charges -------------------------- 1 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 2 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 3 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 4 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 5 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 6 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 7 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 8 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 9 Pt 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 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: -0.00000220 (yxz) -0.00000220 (yxz) -0.00000220 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:33:52]------------------------- 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 5.304203340000000 5.304203340000000 b 5.304203340000000 0.000000000000000 5.304203340000000 c 5.304203340000000 5.304203340000000 0.000000000000000 Atomic positions (fractional): 1 Br 0.23336166295344 0.76663833704656 0.76663833704656 79.904 2 Br 0.23336166295344 0.76663833704656 0.23336166295344 79.904 3 Br 0.76663833704656 0.23336166295344 0.76663833704656 79.904 4 Br 0.76663833704656 0.23336166295344 0.23336166295344 79.904 5 Br 0.76663833704656 0.76663833704656 0.23336166295344 79.904 6 Br 0.23336166295344 0.23336166295344 0.76663833704656 79.904 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.608406680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.608406680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.608406680000000 Atomic positions (fractional): 1 Br 0.76663833704656 0.00000000000000 0.00000000000000 79.904 > 1 2 Br 0.50000000000000 0.73336166295344 0.00000000000000 79.904 > 2 3 Br 0.50000000000000 0.26663833704656 0.00000000000000 79.904 > 3 4 Br 0.23336166295344 0.00000000000000 0.00000000000000 79.904 > 4 5 Br 0.00000000000000 0.00000000000000 0.76663833704656 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.73336166295344 79.904 > 6 7 Br 0.76663833704656 0.50000000000000 0.50000000000000 79.904 > 1 8 Br 0.50000000000000 0.23336166295344 0.50000000000000 79.904 > 2 9 Br 0.50000000000000 0.76663833704656 0.50000000000000 79.904 > 3 10 Br 0.23336166295344 0.50000000000000 0.50000000000000 79.904 > 4 11 Br 0.00000000000000 0.50000000000000 0.26663833704656 79.904 > 5 12 Br 0.50000000000000 0.50000000000000 0.23336166295344 79.904 > 6 13 Br 0.26663833704656 0.00000000000000 0.50000000000000 79.904 > 1 14 Br 0.00000000000000 0.73336166295344 0.50000000000000 79.904 > 2 15 Br 0.00000000000000 0.26663833704656 0.50000000000000 79.904 > 3 16 Br 0.73336166295344 0.00000000000000 0.50000000000000 79.904 > 4 17 Br 0.50000000000000 0.00000000000000 0.26663833704656 79.904 > 5 18 Br 0.00000000000000 0.00000000000000 0.23336166295344 79.904 > 6 19 Br 0.26663833704656 0.50000000000000 0.00000000000000 79.904 > 1 20 Br 0.00000000000000 0.23336166295344 0.00000000000000 79.904 > 2 21 Br 0.00000000000000 0.76663833704656 0.00000000000000 79.904 > 3 22 Br 0.73336166295344 0.50000000000000 0.00000000000000 79.904 > 4 23 Br 0.50000000000000 0.50000000000000 0.76663833704656 79.904 > 5 24 Br 0.00000000000000 0.50000000000000 0.73336166295344 79.904 > 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 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 ---------------------------- 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 0.0000000 0.0000000 0.0000000 4.0629753 -------------------------- Born effective charges -------------------------- 1 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 2 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 3 Br -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 4 Br -1.3635636 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 5 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 6 Br -0.2170933 0.0000000 0.0000000 0.0000000 -0.2170933 0.0000000 0.0000000 0.0000000 -1.3635636 7 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 8 Cs 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 0.0000000 0.0000000 0.0000000 1.3359696 9 Pt 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 0.0000000 0.0000000 0.0000000 0.9235611 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000220 (yxz) -0.00000220 (yxz) -0.00000220 (yzx) 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: 0.62, Number of G-points: 307, Lambda: 0.13 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 6.955 ( 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.266 ( -7.214 7.214 7.214) 12.496 0.266 ( -7.214 7.214 7.214) 12.496 0.367 ( -10.154 10.154 10.154) 17.587 1.219 ( 1.637 -1.637 -1.637) 2.836 1.219 ( 1.637 -1.637 -1.637) 2.836 1.262 ( -0.780 0.780 0.780) 1.351 1.286 ( -1.605 1.605 1.605) 2.780 1.286 ( -1.605 1.605 1.605) 2.780 1.299 ( -2.073 2.073 2.073) 3.591 1.573 ( -1.385 1.385 1.385) 2.398 1.573 ( -1.385 1.385 1.385) 2.398 1.919 ( 1.469 -1.469 -1.469) 2.544 2.604 ( 0.318 -0.318 -0.318) 0.550 2.617 ( -0.392 0.392 0.392) 0.678 2.617 ( -0.392 0.392 0.392) 0.678 2.963 ( 0.655 -0.655 -0.655) 1.135 2.968 ( 0.343 -0.343 -0.343) 0.595 2.968 ( 0.343 -0.343 -0.343) 0.595 3.442 ( -0.149 0.149 0.149) 0.258 3.442 ( -0.149 0.149 0.149) 0.258 3.446 ( -0.237 0.237 0.237) 0.411 5.559 ( 0.290 -0.290 -0.290) 0.503 5.559 ( 0.290 -0.290 -0.290) 0.503 6.117 ( 0.186 -0.186 -0.186) 0.321 6.941 ( 0.743 -0.743 -0.743) 1.286 6.941 ( 0.743 -0.743 -0.743) 1.286 7.045 ( 0.968 -0.968 -0.968) 1.677 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.501 ( -5.988 5.988 5.988) 10.372 0.501 ( -5.988 5.988 5.988) 10.372 0.709 ( -9.083 9.083 9.083) 15.732 1.148 ( 2.233 -2.233 -2.233) 3.868 1.148 ( 2.233 -2.233 -2.233) 3.868 1.297 ( -1.106 1.106 1.106) 1.916 1.365 ( -2.758 2.758 2.758) 4.777 1.365 ( -2.758 2.758 2.758) 4.777 1.393 ( -2.988 2.988 2.988) 5.175 1.620 ( -1.013 1.013 1.013) 1.754 1.620 ( -1.013 1.013 1.013) 1.754 1.841 ( 2.933 -2.933 -2.933) 5.081 2.590 ( 0.468 -0.468 -0.468) 0.811 2.637 ( -0.709 0.709 0.709) 1.229 2.637 ( -0.709 0.709 0.709) 1.229 2.932 ( 0.989 -0.989 -0.989) 1.713 2.951 ( 0.611 -0.611 -0.611) 1.058 2.951 ( 0.611 -0.611 -0.611) 1.058 3.449 ( -0.239 0.239 0.239) 0.414 3.449 ( -0.239 0.239 0.239) 0.414 3.457 ( -0.365 0.365 0.365) 0.632 5.545 ( 0.423 -0.423 -0.423) 0.732 5.545 ( 0.423 -0.423 -0.423) 0.732 6.109 ( 0.243 -0.243 -0.243) 0.420 6.908 ( 1.063 -1.063 -1.063) 1.841 6.908 ( 1.063 -1.063 -1.063) 1.841 7.001 ( 1.407 -1.407 -1.407) 2.436 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.681 ( -4.049 4.049 4.049) 7.012 0.681 ( -4.049 4.049 4.049) 7.012 0.992 ( -6.527 6.527 6.527) 11.305 1.068 ( 2.140 -2.140 -2.140) 3.706 1.068 ( 2.140 -2.140 -2.140) 3.706 1.332 ( -0.786 0.786 0.786) 1.362 1.467 ( -2.769 2.769 2.769) 4.796 1.467 ( -2.769 2.769 2.769) 4.796 1.495 ( -2.644 2.644 2.644) 4.580 1.634 ( 0.280 -0.280 -0.280) 0.486 1.634 ( 0.280 -0.280 -0.280) 0.486 1.717 ( 3.864 -3.864 -3.864) 6.693 2.575 ( 0.346 -0.346 -0.346) 0.599 2.663 ( -0.676 0.676 0.676) 1.171 2.663 ( -0.676 0.676 0.676) 1.171 2.899 ( 0.755 -0.755 -0.755) 1.308 2.929 ( 0.576 -0.576 -0.576) 0.998 2.929 ( 0.576 -0.576 -0.576) 0.998 3.457 ( -0.191 0.191 0.191) 0.330 3.457 ( -0.191 0.191 0.191) 0.330 3.469 ( -0.280 0.280 0.280) 0.484 5.532 ( 0.308 -0.308 -0.308) 0.533 5.532 ( 0.308 -0.308 -0.308) 0.533 6.101 ( 0.154 -0.154 -0.154) 0.267 6.874 ( 0.761 -0.761 -0.761) 1.317 6.874 ( 0.761 -0.761 -0.761) 1.317 6.955 ( 1.024 -1.024 -1.024) 1.774 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.762 ( -0.000 0.000 0.000) 0.000 0.762 ( -0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.122 ( -0.000 0.000 0.000) 0.000 1.347 ( -0.000 0.000 0.000) 0.000 1.530 ( -0.000 0.000 0.000) 0.000 1.530 ( -0.000 0.000 0.000) 0.000 1.580 ( -0.000 0.000 0.000) 0.000 1.598 ( 0.000 -0.000 -0.000) 0.000 1.617 ( 0.000 -0.000 -0.000) 0.000 1.617 ( 0.000 -0.000 -0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.677 ( -0.000 0.000 0.000) 0.000 2.677 ( -0.000 0.000 0.000) 0.000 2.885 ( -0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 3.461 ( -0.000 0.000 0.000) 0.000 3.461 ( -0.000 0.000 0.000) 0.000 3.474 ( -0.000 0.000 0.000) 0.000 5.526 ( -0.000 0.000 0.000) 0.000 5.526 ( -0.000 0.000 0.000) 0.000 6.098 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 0.000) 0.000 6.936 ( -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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.283 ( -0.000 0.000 11.667) 11.667 0.283 ( -0.000 0.000 11.667) 11.667 0.452 ( -0.000 0.000 18.382) 18.382 1.226 ( 0.000 -0.000 -1.914) 1.914 1.226 ( 0.000 -0.000 -1.914) 1.914 1.255 ( -0.000 0.000 0.607) 0.607 1.274 ( -0.000 0.000 1.091) 1.091 1.295 ( -0.000 0.000 2.968) 2.968 1.295 ( -0.000 0.000 2.968) 2.968 1.570 ( -0.000 0.000 1.968) 1.968 1.570 ( -0.000 0.000 1.968) 1.968 1.938 ( 0.000 -0.000 -0.613) 0.613 2.613 ( -0.000 0.000 0.236) 0.236 2.614 ( -0.000 0.000 0.346) 0.346 2.614 ( -0.000 0.000 0.346) 0.346 2.958 ( 0.000 -0.000 -1.363) 1.363 2.958 ( 0.000 -0.000 -1.363) 1.363 2.973 ( 0.000 -0.000 -0.086) 0.086 3.440 ( -0.000 0.000 0.037) 0.037 3.440 ( -0.000 0.000 0.037) 0.037 3.451 ( -0.000 0.000 0.781) 0.781 5.560 ( 0.000 -0.000 -0.258) 0.258 5.565 ( -0.000 0.000 0.047) 0.047 6.116 ( 0.000 -0.000 -0.357) 0.357 6.940 ( 0.000 -0.000 -1.228) 1.228 6.940 ( 0.000 -0.000 -1.228) 1.228 7.027 ( 0.000 -0.000 -2.948) 2.948 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.465 ( -3.741 3.741 9.433) 10.815 0.481 ( -4.469 4.469 9.593) 11.488 0.698 ( -3.443 3.443 14.942) 15.715 1.167 ( 2.110 -2.110 -2.285) 3.758 1.193 ( 1.654 -1.654 -1.340) 2.695 1.277 ( -1.014 1.014 0.529) 1.529 1.287 ( -1.982 1.982 0.259) 2.816 1.368 ( -2.169 2.169 4.046) 5.078 1.380 ( -2.448 2.448 3.829) 5.162 1.601 ( -0.442 0.442 1.578) 1.697 1.618 ( -1.479 1.479 1.708) 2.701 1.889 ( 2.976 -2.976 -1.248) 4.390 2.602 ( 0.682 -0.682 0.115) 0.971 2.626 ( -0.502 0.502 0.572) 0.912 2.634 ( -0.682 0.682 0.777) 1.239 2.934 ( 0.440 -0.440 -1.736) 1.844 2.938 ( 0.073 -0.073 -1.811) 1.814 2.966 ( 0.505 -0.505 -0.138) 0.728 3.443 ( -0.219 0.219 0.039) 0.313 3.444 ( -0.324 0.324 0.057) 0.462 3.462 ( -0.003 0.003 0.899) 0.899 5.549 ( 0.546 -0.546 -0.088) 0.777 5.560 ( 0.455 -0.455 0.056) 0.645 6.109 ( 0.129 -0.129 -0.394) 0.434 6.911 ( 0.799 -0.799 -1.657) 2.005 6.915 ( 0.635 -0.635 -1.491) 1.740 6.988 ( 0.031 -0.031 -3.577) 3.578 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.652 ( -3.545 3.545 6.910) 8.537 0.680 ( -3.159 3.159 8.112) 9.261 0.944 ( -4.607 4.607 9.476) 11.500 1.088 ( 2.187 -2.187 -2.153) 3.769 1.124 ( 2.883 -2.883 -0.560) 4.115 1.308 ( -1.274 1.274 -0.106) 1.804 1.369 ( -4.487 4.487 -0.240) 6.351 1.476 ( -2.380 2.380 4.567) 5.673 1.476 ( -2.074 2.074 2.837) 4.080 1.614 ( 0.218 -0.218 -0.098) 0.324 1.657 ( -0.363 0.363 0.827) 0.974 1.779 ( 4.471 -4.471 -1.964) 6.621 2.587 ( 0.687 -0.687 0.286) 1.012 2.649 ( -0.778 0.778 0.689) 1.298 2.660 ( -0.640 0.640 0.698) 1.144 2.902 ( 0.484 -0.484 -1.511) 1.659 2.916 ( -0.051 0.051 -1.682) 1.683 2.947 ( 0.889 -0.889 -0.225) 1.278 3.450 ( -0.338 0.338 0.024) 0.479 3.454 ( -0.392 0.392 0.137) 0.571 3.470 ( 0.042 -0.042 0.594) 0.597 5.537 ( 0.507 -0.507 0.298) 0.776 5.546 ( 0.667 -0.667 0.045) 0.945 6.102 ( 0.123 -0.123 -0.288) 0.336 6.873 ( 0.576 -0.576 -1.664) 1.852 6.881 ( 0.725 -0.725 -1.246) 1.613 6.946 ( 0.126 -0.126 -2.938) 2.943 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.773 ( -0.772 0.772 3.388) 3.560 0.808 ( 0.064 -0.064 6.230) 6.231 1.027 ( 1.551 -1.551 -1.079) 2.444 1.030 ( 0.803 -0.803 -0.283) 1.170 1.132 ( -1.232 1.232 3.552) 3.957 1.327 ( -0.867 0.867 -1.158) 1.687 1.468 ( -3.831 3.831 -1.088) 5.526 1.542 ( -2.315 2.315 1.086) 3.449 1.553 ( 0.968 -0.968 1.441) 1.987 1.606 ( -1.166 1.166 0.780) 1.825 1.640 ( 3.377 -3.377 -1.644) 5.050 1.663 ( 2.266 -2.266 0.871) 3.321 2.579 ( 0.494 -0.494 0.703) 0.991 2.673 ( -0.175 0.175 -0.274) 0.369 2.673 ( -0.475 0.475 0.392) 0.778 2.882 ( -0.017 0.017 -0.691) 0.692 2.907 ( -0.503 0.503 -0.638) 0.955 2.924 ( 0.714 -0.714 -0.244) 1.039 3.457 ( -0.248 0.248 -0.020) 0.351 3.462 ( -0.035 0.035 0.163) 0.170 3.473 ( 0.002 -0.002 0.006) 0.007 5.532 ( 0.496 -0.496 0.021) 0.702 5.535 ( 0.288 -0.288 0.824) 0.919 6.098 ( 0.011 -0.011 -0.126) 0.127 6.852 ( -0.168 0.168 -0.972) 1.001 6.858 ( 0.200 -0.200 -0.621) 0.682 6.920 ( -0.411 0.411 -1.680) 1.778 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.746 ( 3.649 -3.649 -0.971) 5.251 0.782 ( 5.695 -5.695 1.415) 8.177 1.021 ( -0.657 0.657 -0.061) 0.931 1.064 ( -1.658 1.658 3.112) 3.896 1.092 ( 4.073 -4.073 -2.010) 6.100 1.319 ( -0.148 0.148 -2.352) 2.362 1.488 ( 2.949 -2.949 -1.941) 4.600 1.506 ( -0.809 0.809 -1.434) 1.834 1.525 ( 3.882 -3.882 -2.181) 5.907 1.625 ( 0.388 -0.388 0.902) 1.056 1.660 ( -0.564 0.564 2.087) 2.234 1.661 ( -3.474 3.474 2.085) 5.337 2.581 ( 0.197 -0.197 1.038) 1.075 2.658 ( 0.342 -0.342 -1.407) 1.488 2.679 ( 0.403 -0.403 0.117) 0.582 2.888 ( -0.704 0.704 0.227) 1.021 2.914 ( -0.207 0.207 -0.200) 0.354 2.923 ( -0.842 0.842 0.396) 1.255 3.458 ( 0.300 -0.300 -0.202) 0.470 3.460 ( 0.018 -0.018 -0.056) 0.061 3.472 ( 0.099 -0.099 -0.148) 0.204 5.526 ( 0.021 -0.021 -0.002) 0.030 5.542 ( 0.069 -0.069 1.120) 1.124 6.099 ( -0.139 0.139 0.012) 0.197 6.860 ( -0.950 0.950 -0.022) 1.343 6.860 ( -0.630 0.630 0.012) 0.891 6.928 ( -1.323 1.323 -0.525) 1.943 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.611 ( 6.102 -6.102 -1.693) 8.794 0.618 ( 7.795 -7.795 -1.200) 11.089 0.856 ( 8.899 -8.899 -3.753) 13.133 1.108 ( -2.343 2.343 1.278) 3.551 1.149 ( -1.803 1.803 3.575) 4.391 1.282 ( 0.297 -0.297 -3.219) 3.247 1.392 ( 3.162 -3.162 -1.461) 4.705 1.407 ( 3.579 -3.579 -2.303) 5.561 1.467 ( 3.034 -3.034 -0.367) 4.307 1.604 ( 0.562 -0.562 -0.931) 1.225 1.668 ( 1.311 -1.311 0.824) 2.029 1.790 ( -4.197 4.197 1.811) 6.205 2.592 ( -0.063 0.063 0.958) 0.962 2.633 ( 0.348 -0.348 -1.304) 1.393 2.660 ( 1.066 -1.066 -0.017) 1.508 2.916 ( -1.095 1.095 0.584) 1.656 2.927 ( -0.960 0.960 -0.256) 1.382 2.949 ( -0.728 0.728 0.496) 1.143 3.448 ( 0.251 -0.251 -0.321) 0.479 3.456 ( 0.261 -0.261 -0.043) 0.371 3.464 ( 0.374 -0.374 -0.094) 0.537 5.531 ( -0.458 0.458 -0.010) 0.648 5.555 ( -0.056 0.056 0.873) 0.876 6.104 ( -0.271 0.271 0.073) 0.390 6.885 ( -1.260 1.260 0.267) 1.802 6.891 ( -1.339 1.339 0.469) 1.951 6.966 ( -1.961 1.961 0.011) 2.773 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.408 ( 8.674 -8.674 -0.000) 12.266 0.431 ( 8.018 -8.018 -0.000) 11.339 0.589 ( 11.325 -11.325 -0.000) 16.016 1.175 ( -2.506 2.506 0.000) 3.544 1.220 ( -1.504 1.504 0.000) 2.127 1.244 ( 0.270 -0.270 -0.000) 0.382 1.315 ( 2.502 -2.502 -0.000) 3.538 1.318 ( 2.524 -2.524 -0.000) 3.569 1.375 ( 4.081 -4.081 -0.000) 5.771 1.579 ( 0.878 -0.878 -0.000) 1.241 1.625 ( 2.435 -2.435 -0.000) 3.443 1.885 ( -2.732 2.732 0.000) 3.864 2.602 ( -0.227 0.227 0.000) 0.321 2.617 ( 0.238 -0.238 -0.000) 0.336 2.635 ( 0.987 -0.987 -0.000) 1.396 2.947 ( -0.998 0.998 0.000) 1.411 2.948 ( -1.036 1.036 0.000) 1.465 2.966 ( -0.429 0.429 0.000) 0.607 3.441 ( 0.121 -0.121 -0.000) 0.172 3.448 ( 0.323 -0.323 -0.000) 0.456 3.454 ( 0.437 -0.437 -0.000) 0.618 5.545 ( -0.644 0.644 0.000) 0.910 5.562 ( -0.074 0.074 0.000) 0.105 6.112 ( -0.300 0.300 0.000) 0.424 6.919 ( -1.326 1.326 0.000) 1.876 6.925 ( -1.175 1.175 0.000) 1.661 7.013 ( -1.875 1.875 0.000) 2.651 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.543 ( -0.000 0.000 10.266) 10.266 0.543 ( -0.000 0.000 10.266) 10.266 0.848 ( -0.000 0.000 14.854) 14.854 1.164 ( 0.000 -0.000 -3.305) 3.305 1.164 ( 0.000 -0.000 -3.305) 3.305 1.273 ( -0.000 0.000 0.847) 0.847 1.305 ( -0.000 0.000 1.305) 1.305 1.384 ( -0.000 0.000 4.171) 4.171 1.384 ( -0.000 0.000 4.171) 4.171 1.624 ( -0.000 0.000 2.350) 2.350 1.624 ( -0.000 0.000 2.350) 2.350 1.912 ( 0.000 -0.000 -1.621) 1.621 2.620 ( -0.000 0.000 0.333) 0.333 2.628 ( -0.000 0.000 0.801) 0.801 2.628 ( -0.000 0.000 0.801) 0.801 2.914 ( 0.000 -0.000 -2.239) 2.239 2.914 ( 0.000 -0.000 -2.239) 2.239 2.971 ( 0.000 -0.000 -0.068) 0.068 3.440 ( -0.000 0.000 0.019) 0.019 3.440 ( -0.000 0.000 0.019) 0.019 3.473 ( -0.000 0.000 0.965) 0.965 5.558 ( -0.000 0.000 0.249) 0.249 5.566 ( -0.000 0.000 0.066) 0.066 6.106 ( 0.000 -0.000 -0.408) 0.408 6.903 ( 0.000 -0.000 -1.743) 1.743 6.903 ( 0.000 -0.000 -1.743) 1.743 6.934 ( 0.000 -0.000 -4.660) 4.660 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.681 ( -1.785 1.785 8.617) 8.979 0.701 ( -3.129 3.129 8.816) 9.864 1.010 ( -0.560 0.560 10.625) 10.655 1.104 ( 1.376 -1.376 -3.277) 3.811 1.144 ( -0.686 0.686 -2.652) 2.824 1.286 ( -0.403 0.403 0.247) 0.622 1.305 ( -0.201 0.201 1.089) 1.125 1.461 ( -1.817 1.817 2.758) 3.770 1.463 ( -2.361 2.361 3.742) 5.016 1.640 ( 0.817 -0.817 1.554) 1.937 1.658 ( -0.549 0.549 1.658) 1.830 1.853 ( 3.033 -3.033 -1.820) 4.660 2.611 ( 0.755 -0.755 0.630) 1.240 2.644 ( -0.456 0.456 0.936) 1.137 2.651 ( -0.695 0.695 0.587) 1.144 2.886 ( 0.077 -0.077 -2.142) 2.145 2.889 ( -0.204 0.204 -2.129) 2.148 2.964 ( 0.597 -0.597 -0.082) 0.848 3.443 ( -0.223 0.223 0.001) 0.315 3.445 ( -0.381 0.381 0.030) 0.540 3.482 ( 0.177 -0.177 0.703) 0.746 5.557 ( 0.487 -0.487 0.715) 0.992 5.561 ( 0.465 -0.465 0.056) 0.660 6.101 ( 0.069 -0.069 -0.290) 0.306 6.862 ( 0.623 -0.623 -2.734) 2.872 6.878 ( 0.388 -0.388 -1.494) 1.591 6.899 ( -0.675 0.675 -3.097) 3.241 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.807 ( -0.955 0.955 5.834) 5.988 0.867 ( -2.325 2.325 7.386) 8.085 1.039 ( 0.821 -0.821 -2.157) 2.449 1.094 ( 3.600 -3.600 1.620) 5.342 1.125 ( -2.199 2.199 1.164) 3.320 1.295 ( -0.560 0.560 -0.850) 1.162 1.364 ( -3.568 3.568 0.165) 5.049 1.511 ( -1.070 1.070 0.370) 1.557 1.566 ( -2.712 2.712 2.813) 4.757 1.616 ( 2.047 -2.047 0.234) 2.904 1.680 ( 0.362 -0.362 1.246) 1.347 1.744 ( 4.183 -4.183 -1.229) 6.042 2.604 ( 0.644 -0.644 1.136) 1.456 2.664 ( -0.165 0.165 -0.496) 0.548 2.667 ( -0.562 0.562 0.721) 1.073 2.866 ( -0.253 0.253 -1.351) 1.397 2.881 ( -0.801 0.801 -1.112) 1.587 2.943 ( 0.980 -0.980 -0.111) 1.391 3.450 ( -0.329 0.329 -0.021) 0.466 3.457 ( -0.486 0.486 0.072) 0.692 3.480 ( 0.411 -0.411 0.216) 0.621 5.547 ( 0.685 -0.685 0.031) 0.969 5.555 ( 0.476 -0.476 0.994) 1.200 6.097 ( 0.040 -0.040 -0.138) 0.150 6.829 ( -0.280 0.280 -1.982) 2.021 6.855 ( 0.290 -0.290 -0.877) 0.968 6.885 ( -0.619 0.619 -1.771) 1.976 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.824 ( 2.860 -2.860 0.955) 4.155 0.953 ( 4.347 -4.347 5.001) 7.925 1.013 ( 0.523 -0.523 0.206) 0.768 1.049 ( -2.039 2.039 1.195) 3.121 1.137 ( 1.369 -1.369 -2.691) 3.315 1.289 ( -0.133 0.133 -1.479) 1.491 1.443 ( -2.956 2.956 -0.330) 4.194 1.550 ( 3.223 -3.223 -0.351) 4.571 1.559 ( -2.769 2.769 0.232) 3.923 1.621 ( 3.804 -3.804 -0.142) 5.382 1.650 ( -2.001 2.001 1.337) 3.129 1.682 ( 1.489 -1.489 0.417) 2.146 2.607 ( 0.570 -0.570 1.580) 1.774 2.648 ( 0.295 -0.295 -1.606) 1.660 2.683 ( -0.211 0.211 0.261) 0.396 2.869 ( -0.811 0.811 -0.342) 1.196 2.900 ( -1.254 1.254 -0.084) 1.775 2.920 ( 0.751 -0.751 -0.075) 1.065 3.457 ( -0.230 0.230 -0.029) 0.327 3.466 ( 0.107 -0.107 0.146) 0.211 3.470 ( 0.182 -0.182 -0.204) 0.328 5.533 ( 0.512 -0.512 0.008) 0.725 5.558 ( 0.245 -0.245 0.754) 0.830 6.096 ( -0.064 0.064 -0.032) 0.096 6.830 ( -1.092 1.092 -0.661) 1.680 6.847 ( -0.245 0.245 -0.253) 0.430 6.890 ( -1.101 1.101 -0.670) 1.695 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.733 ( 4.817 -4.817 -0.000) 6.813 0.805 ( 7.976 -7.976 -0.000) 11.279 1.017 ( 6.231 -6.231 -0.000) 8.811 1.063 ( -2.016 2.016 0.000) 2.852 1.120 ( -2.584 2.584 0.000) 3.655 1.272 ( 0.537 -0.537 -0.000) 0.759 1.465 ( 3.560 -3.560 -0.000) 5.034 1.489 ( -0.861 0.861 0.000) 1.217 1.493 ( 4.557 -4.557 -0.000) 6.445 1.637 ( 2.229 -2.229 -0.000) 3.152 1.686 ( -0.343 0.343 0.000) 0.485 1.687 ( -5.103 5.103 0.000) 7.217 2.606 ( 0.534 -0.534 -0.000) 0.755 2.628 ( 0.170 -0.170 -0.000) 0.241 2.680 ( 0.546 -0.546 -0.000) 0.772 2.892 ( -1.169 1.169 0.000) 1.653 2.911 ( -0.117 0.117 0.000) 0.166 2.929 ( -1.131 1.131 0.000) 1.599 3.455 ( 0.475 -0.475 -0.000) 0.671 3.459 ( 0.026 -0.026 -0.000) 0.036 3.470 ( 0.104 -0.104 -0.000) 0.147 5.526 ( 0.030 -0.030 -0.000) 0.043 5.559 ( 0.026 -0.026 -0.000) 0.036 6.099 ( -0.193 0.193 0.000) 0.273 6.859 ( -1.474 1.474 0.000) 2.085 6.860 ( -0.890 0.890 0.000) 1.259 6.920 ( -1.711 1.711 0.000) 2.419 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.763 ( -0.000 0.000 8.398) 8.398 0.763 ( -0.000 0.000 8.398) 8.398 1.070 ( 0.000 -0.000 -4.731) 4.731 1.070 ( 0.000 -0.000 -4.731) 4.731 1.135 ( -0.000 0.000 9.011) 9.011 1.291 ( -0.000 0.000 0.590) 0.590 1.330 ( -0.000 0.000 0.754) 0.754 1.472 ( -0.000 0.000 2.946) 2.946 1.472 ( -0.000 0.000 2.946) 2.946 1.671 ( -0.000 0.000 1.464) 1.464 1.671 ( -0.000 0.000 1.464) 1.464 1.865 ( 0.000 -0.000 -2.123) 2.123 2.627 ( -0.000 0.000 0.235) 0.235 2.651 ( -0.000 0.000 1.035) 1.035 2.651 ( -0.000 0.000 1.035) 1.035 2.861 ( 0.000 -0.000 -2.061) 2.061 2.861 ( 0.000 -0.000 -2.061) 2.061 2.971 ( 0.000 -0.000 -0.007) 0.007 3.440 ( 0.000 -0.000 -0.008) 0.008 3.440 ( 0.000 -0.000 -0.008) 0.008 3.492 ( -0.000 0.000 0.550) 0.550 5.567 ( -0.000 0.000 0.047) 0.047 5.572 ( -0.000 0.000 0.764) 0.764 6.099 ( 0.000 -0.000 -0.184) 0.184 6.828 ( 0.000 -0.000 -3.791) 3.791 6.866 ( 0.000 -0.000 -1.236) 1.236 6.866 ( 0.000 -0.000 -1.236) 1.236 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.864 ( -0.515 0.515 6.807) 6.846 0.889 ( -2.377 2.377 7.012) 7.776 1.008 ( 0.068 -0.068 -4.894) 4.895 1.037 ( -2.281 2.281 -4.857) 5.830 1.206 ( 1.668 -1.668 3.982) 4.628 1.290 ( 0.386 -0.386 0.080) 0.551 1.329 ( -0.212 0.212 0.743) 0.801 1.503 ( -0.230 0.230 0.843) 0.903 1.529 ( -2.248 2.248 1.547) 3.536 1.667 ( 1.428 -1.428 0.608) 2.109 1.691 ( -0.454 0.454 0.940) 1.139 1.812 ( 2.595 -2.595 -1.285) 3.888 2.627 ( 0.216 -0.216 0.565) 0.643 2.660 ( 0.151 -0.151 0.112) 0.241 2.665 ( -0.296 0.296 0.640) 0.765 2.844 ( -0.270 0.270 -1.154) 1.215 2.849 ( -0.681 0.681 -1.055) 1.429 2.963 ( 0.657 -0.657 -0.014) 0.930 3.443 ( -0.217 0.217 -0.010) 0.307 3.446 ( -0.423 0.423 0.006) 0.598 3.493 ( 0.340 -0.340 0.222) 0.530 5.562 ( 0.473 -0.473 0.023) 0.669 5.575 ( 0.350 -0.350 0.582) 0.764 6.096 ( 0.046 -0.046 -0.070) 0.095 6.796 ( -0.348 0.348 -1.909) 1.971 6.852 ( 0.210 -0.210 -0.619) 0.687 6.859 ( -0.327 0.327 -0.744) 0.876 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.894 ( 2.068 -2.068 -0.000) 2.925 0.985 ( -1.428 1.428 0.000) 2.019 0.998 ( -2.242 2.242 0.000) 3.171 1.081 ( -3.589 3.589 0.000) 5.075 1.134 ( 5.494 -5.494 -0.000) 7.769 1.282 ( 0.156 -0.156 -0.000) 0.221 1.374 ( -2.677 2.677 0.000) 3.786 1.513 ( -0.822 0.822 0.000) 1.162 1.600 ( -2.754 2.754 0.000) 3.894 1.620 ( 2.680 -2.680 -0.000) 3.791 1.703 ( 0.161 -0.161 -0.000) 0.228 1.722 ( 4.180 -4.180 -0.000) 5.912 2.631 ( -0.005 0.005 0.000) 0.007 2.644 ( 0.827 -0.827 -0.000) 1.169 2.677 ( -0.388 0.388 0.000) 0.549 2.848 ( -0.648 0.648 0.000) 0.916 2.867 ( -1.281 1.281 0.000) 1.811 2.942 ( 1.013 -1.013 -0.000) 1.433 3.450 ( -0.320 0.320 0.000) 0.452 3.458 ( -0.526 0.526 0.000) 0.745 3.482 ( 0.591 -0.591 -0.000) 0.836 5.548 ( 0.693 -0.693 -0.000) 0.979 5.570 ( 0.395 -0.395 -0.000) 0.559 6.095 ( 0.021 -0.021 -0.000) 0.030 6.800 ( -0.899 0.899 0.000) 1.271 6.844 ( 0.107 -0.107 -0.000) 0.152 6.865 ( -0.663 0.663 0.000) 0.938 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.937 ( -0.000 0.000 0.000) 0.000 0.937 ( -0.000 0.000 0.000) 0.000 0.940 ( 0.000 -0.000 -0.000) 0.000 0.940 ( 0.000 -0.000 -0.000) 0.000 1.247 ( -0.000 0.000 0.000) 0.000 1.298 ( -0.000 0.000 0.000) 0.000 1.339 ( -0.000 0.000 0.000) 0.000 1.509 ( -0.000 0.000 0.000) 0.000 1.509 ( -0.000 0.000 0.000) 0.000 1.688 ( -0.000 0.000 0.000) 0.000 1.688 ( -0.000 0.000 0.000) 0.000 1.834 ( -0.000 0.000 0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.666 ( -0.000 0.000 0.000) 0.000 2.666 ( -0.000 0.000 0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 2.971 ( -0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 0.000) 0.000 3.440 ( -0.000 0.000 0.000) 0.000 3.498 ( -0.000 0.000 0.000) 0.000 5.568 ( -0.000 0.000 0.000) 0.000 5.583 ( -0.000 0.000 0.000) 0.000 6.097 ( -0.000 0.000 0.000) 0.000 6.779 ( -0.000 0.000 0.000) 0.000 6.851 ( -0.000 0.000 0.000) 0.000 6.851 ( -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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.618 ( -0.000 4.980 8.071) 9.484 0.626 ( -0.000 6.400 9.133) 11.153 0.886 ( -0.000 3.742 12.103) 12.668 1.118 ( 0.000 -2.599 -2.447) 3.570 1.207 ( 0.000 -4.414 0.429) 4.434 1.218 ( -0.000 3.444 -2.266) 4.122 1.356 ( -0.000 4.520 0.730) 4.578 1.409 ( -0.000 2.245 4.552) 5.075 1.462 ( -0.000 3.586 3.064) 4.717 1.616 ( -0.000 -0.364 2.248) 2.277 1.653 ( -0.000 1.929 0.272) 1.948 1.837 ( 0.000 -5.716 -1.583) 5.931 2.604 ( -0.000 -0.383 0.402) 0.556 2.627 ( -0.000 -0.046 0.627) 0.629 2.657 ( -0.000 1.361 0.798) 1.578 2.909 ( 0.000 -0.427 -2.088) 2.131 2.914 ( 0.000 -0.065 -1.710) 1.712 2.958 ( 0.000 -1.055 -0.217) 1.077 3.445 ( -0.000 0.337 0.149) 0.368 3.449 ( -0.000 0.612 -0.040) 0.613 3.471 ( -0.000 -0.148 0.783) 0.797 5.541 ( 0.000 -1.143 0.298) 1.181 5.562 ( 0.000 -0.166 0.061) 0.177 6.103 ( 0.000 -0.176 -0.347) 0.389 6.882 ( 0.000 -1.064 -1.820) 2.108 6.890 ( 0.000 -1.043 -1.665) 1.965 6.943 ( 0.000 -0.052 -3.534) 3.534 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.757 ( -0.312 3.323 6.439) 7.253 0.806 ( -0.172 5.837 7.451) 9.467 1.036 ( 0.675 -0.260 2.272) 2.384 1.075 ( -1.199 1.386 2.381) 3.005 1.127 ( 3.420 -3.025 0.058) 4.567 1.266 ( -3.938 1.194 -1.471) 4.370 1.411 ( -0.628 5.113 -1.273) 5.306 1.501 ( -0.656 1.828 2.410) 3.095 1.529 ( -1.809 1.928 3.594) 4.462 1.630 ( 1.913 0.171 -0.093) 1.923 1.662 ( -0.534 -0.294 0.408) 0.734 1.735 ( 2.027 -5.873 -0.971) 6.288 2.600 ( 1.185 -0.063 0.750) 1.403 2.644 ( -1.434 -0.018 0.586) 1.550 2.676 ( 0.109 0.808 0.210) 0.842 2.880 ( -0.089 -0.333 -1.795) 1.827 2.901 ( -0.056 0.720 -0.955) 1.197 2.937 ( 0.335 -1.542 -0.292) 1.604 3.453 ( -0.081 0.528 0.101) 0.544 3.457 ( -0.281 0.413 0.047) 0.501 3.475 ( 0.073 -0.346 0.326) 0.481 5.534 ( 0.022 -0.764 0.540) 0.935 5.557 ( 0.806 -0.092 0.291) 0.862 6.098 ( 0.018 -0.119 -0.204) 0.237 6.851 ( 0.108 -0.328 -1.674) 1.709 6.859 ( -0.150 -1.075 -1.273) 1.673 6.908 ( -0.374 -0.187 -2.381) 2.417 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.828 ( 2.820 0.000 2.820) 3.989 0.905 ( 4.087 0.000 4.087) 5.780 1.003 ( -0.386 -0.000 -0.386) 0.547 1.063 ( 2.288 -0.000 2.288) 3.236 1.155 ( -0.146 0.000 -0.146) 0.207 1.289 ( -2.226 0.000 -2.226) 3.148 1.440 ( -3.034 0.000 -3.034) 4.291 1.535 ( 0.957 0.000 0.957) 1.354 1.584 ( 0.007 0.000 0.007) 0.010 1.624 ( 1.832 0.000 1.832) 2.591 1.636 ( 0.254 -0.000 0.254) 0.359 1.680 ( 1.120 -0.000 1.120) 1.584 2.597 ( 1.114 0.000 1.114) 1.575 2.661 ( -0.568 0.000 -0.568) 0.803 2.678 ( -0.017 0.000 -0.017) 0.024 2.867 ( -0.922 0.000 -0.922) 1.305 2.909 ( -0.044 -0.000 -0.044) 0.062 2.915 ( -0.119 0.000 -0.119) 0.168 3.457 ( -0.108 0.000 -0.108) 0.153 3.465 ( 0.138 -0.000 0.138) 0.196 3.471 ( -0.091 0.000 -0.091) 0.129 5.534 ( 0.261 0.000 0.261) 0.369 5.552 ( 0.825 0.000 0.825) 1.167 6.096 ( -0.063 0.000 -0.063) 0.089 6.838 ( -0.749 -0.000 -0.749) 1.060 6.845 ( -0.698 0.000 -0.698) 0.987 6.895 ( -1.144 0.000 -1.144) 1.618 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.807 ( -0.000 2.868 7.791) 8.303 0.821 ( -0.000 4.538 7.170) 8.485 1.054 ( 0.000 -1.169 -3.161) 3.370 1.085 ( -0.000 1.088 0.744) 1.318 1.173 ( -0.000 3.065 1.951) 3.633 1.236 ( 0.000 -4.744 1.885) 5.105 1.346 ( -0.000 2.449 -1.439) 2.840 1.506 ( -0.000 2.767 3.148) 4.192 1.517 ( -0.000 2.350 1.564) 2.823 1.655 ( 0.000 -1.388 0.188) 1.400 1.672 ( -0.000 0.263 2.063) 2.079 1.800 ( 0.000 -5.031 -1.574) 5.271 2.619 ( -0.000 -0.154 0.789) 0.804 2.646 ( -0.000 -0.387 0.870) 0.952 2.669 ( -0.000 0.888 0.169) 0.904 2.859 ( 0.000 -0.142 -1.938) 1.944 2.875 ( 0.000 1.175 -1.362) 1.799 2.955 ( 0.000 -1.296 -0.079) 1.298 3.448 ( -0.000 0.571 0.094) 0.579 3.448 ( -0.000 0.507 -0.062) 0.511 3.485 ( 0.000 -0.516 0.381) 0.641 5.552 ( 0.000 -1.086 0.378) 1.150 5.568 ( -0.000 -0.154 0.563) 0.584 6.097 ( 0.000 -0.089 -0.160) 0.183 6.827 ( 0.000 0.101 -2.686) 2.688 6.855 ( 0.000 -0.908 -1.180) 1.489 6.878 ( 0.000 0.633 -1.598) 1.719 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.899 ( 3.005 1.525 4.700) 5.783 0.952 ( -1.308 2.542 4.933) 5.702 1.006 ( 0.235 -0.720 -1.891) 2.038 1.101 ( -2.706 2.265 -3.305) 4.835 1.156 ( 5.688 -1.703 2.387) 6.400 1.257 ( -2.221 -1.406 0.708) 2.722 1.353 ( -3.578 0.998 -2.462) 4.457 1.541 ( 1.460 2.915 0.954) 3.397 1.597 ( -2.378 3.448 1.487) 4.445 1.618 ( 1.826 -2.678 0.183) 3.246 1.694 ( 0.847 -0.803 1.054) 1.573 1.712 ( 1.508 -4.297 -0.908) 4.644 2.625 ( 0.830 0.038 1.192) 1.453 2.651 ( -0.256 -0.369 -0.369) 0.582 2.674 ( -0.255 0.255 -0.086) 0.371 2.844 ( -0.817 -0.017 -0.975) 1.272 2.886 ( -0.151 2.055 -0.317) 2.085 2.933 ( 0.315 -1.750 -0.072) 1.780 3.452 ( -0.045 0.379 -0.044) 0.384 3.459 ( -0.315 0.710 0.089) 0.782 3.478 ( 0.234 -0.793 0.034) 0.827 5.543 ( 0.220 -0.685 0.153) 0.735 5.570 ( 0.542 -0.119 0.547) 0.779 6.095 ( -0.001 -0.039 -0.050) 0.063 6.812 ( -0.419 0.917 -1.223) 1.585 6.836 ( -0.566 -0.965 -0.565) 1.253 6.873 ( -0.279 0.488 -0.654) 0.862 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.860 ( 6.057 -1.424 -0.000) 6.222 0.953 ( 3.393 -6.011 -0.000) 6.902 1.021 ( -1.547 1.521 0.000) 2.170 1.113 ( 0.355 -0.710 -0.000) 0.794 1.120 ( 3.617 4.344 0.000) 5.653 1.248 ( -1.517 -2.653 -0.000) 3.056 1.398 ( -4.990 -0.987 -0.000) 5.087 1.562 ( 2.944 -1.913 -0.000) 3.511 1.580 ( 1.087 1.493 0.000) 1.847 1.610 ( 0.989 -2.199 -0.000) 2.411 1.678 ( -0.991 4.046 0.000) 4.166 1.688 ( 1.639 -0.949 -0.000) 1.894 2.626 ( 0.989 -0.631 -0.000) 1.173 2.636 ( 0.457 0.368 0.000) 0.586 2.681 ( -0.444 -0.131 -0.000) 0.463 2.855 ( -1.636 0.170 0.000) 1.645 2.910 ( 0.001 -1.579 -0.000) 1.579 2.913 ( -0.308 2.107 0.000) 2.129 3.456 ( -0.153 -0.006 0.000) 0.153 3.465 ( 0.340 -0.817 -0.000) 0.885 3.471 ( -0.077 0.624 0.000) 0.628 5.536 ( 0.499 0.044 -0.000) 0.501 5.566 ( 0.535 0.001 -0.000) 0.535 6.095 ( -0.081 0.051 0.000) 0.095 6.828 ( -1.042 1.279 0.000) 1.649 6.835 ( -1.297 -0.489 -0.000) 1.386 6.882 ( -1.113 0.391 0.000) 1.180 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.959 ( -0.000 1.632 0.000) 1.632 0.964 ( -0.000 1.685 -0.000) 1.685 0.969 ( -0.000 1.866 0.000) 1.866 0.988 ( -0.000 3.471 -0.000) 3.471 1.236 ( 0.000 -0.635 0.000) 0.635 1.278 ( 0.000 -1.590 0.000) 1.590 1.309 ( 0.000 -2.045 0.000) 2.045 1.536 ( -0.000 2.115 0.000) 2.115 1.543 ( -0.000 2.837 0.000) 2.837 1.662 ( 0.000 -2.121 0.000) 2.121 1.698 ( -0.000 0.625 0.000) 0.625 1.776 ( 0.000 -4.579 0.000) 4.579 2.632 ( -0.000 0.228 0.000) 0.228 2.658 ( 0.000 -0.578 0.000) 0.578 2.668 ( -0.000 0.137 0.000) 0.137 2.832 ( 0.000 -0.003 0.000) 0.003 2.858 ( -0.000 1.932 0.000) 1.932 2.954 ( 0.000 -1.365 0.000) 1.365 3.447 ( -0.000 0.456 0.000) 0.456 3.449 ( -0.000 0.674 0.000) 0.674 3.490 ( 0.000 -0.697 0.000) 0.697 5.556 ( 0.000 -0.911 0.000) 0.911 5.578 ( 0.000 -0.227 0.000) 0.227 6.096 ( 0.000 -0.067 0.000) 0.067 6.789 ( -0.000 0.838 0.000) 0.838 6.840 ( 0.000 -0.851 0.000) 0.851 6.861 ( -0.000 0.660 0.000) 0.660 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.991 ( 0.000 -0.456 0.000) 0.456 0.991 ( -0.000 0.456 0.000) 0.456 0.991 ( 0.000 0.000 -0.000) 0.000 1.041 ( 0.000 -0.000 -0.000) 0.000 1.239 ( 0.000 -1.178 0.000) 1.178 1.239 ( -0.000 1.178 0.000) 1.178 1.277 ( 0.000 -0.000 -0.000) 0.000 1.599 ( 0.000 -2.968 -0.000) 2.968 1.599 ( -0.000 2.968 0.000) 2.968 1.623 ( 0.000 -0.000 0.000) 0.000 1.668 ( -0.000 0.000 0.000) 0.000 1.707 ( -0.000 -0.000 0.000) 0.000 2.643 ( 0.000 -0.642 0.000) 0.642 2.643 ( -0.000 0.642 -0.000) 0.642 2.670 ( -0.000 -0.000 0.000) 0.000 2.832 ( -0.000 -0.000 0.000) 0.000 2.910 ( 0.000 -2.236 0.000) 2.236 2.910 ( -0.000 2.236 0.000) 2.236 3.454 ( -0.000 0.000 0.000) 0.000 3.469 ( 0.000 -0.964 0.000) 0.964 3.469 ( -0.000 0.964 0.000) 0.964 5.542 ( 0.000 -0.000 0.000) 0.000 5.576 ( -0.000 -0.000 0.000) 0.000 6.095 ( -0.000 -0.000 0.000) 0.000 6.815 ( 0.000 -1.196 0.000) 1.196 6.815 ( -0.000 1.196 0.000) 1.196 6.870 ( -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 32.096 32.096 32.096 0.000 -0.000 -0.000 3/13824 20.0 8.300 8.300 8.300 0.000 -0.000 -0.000 3/13824 30.0 4.380 4.380 4.380 0.000 -0.000 -0.000 3/13824 40.0 2.935 2.935 2.935 0.000 -0.000 -0.000 3/13824 50.0 2.212 2.212 2.212 0.000 -0.000 -0.000 3/13824 60.0 1.781 1.781 1.781 0.000 -0.000 -0.000 3/13824 70.0 1.495 1.495 1.495 0.000 -0.000 -0.000 3/13824 80.0 1.290 1.290 1.290 0.000 -0.000 -0.000 3/13824 90.0 1.137 1.137 1.137 0.000 -0.000 -0.000 3/13824 100.0 1.017 1.017 1.017 0.000 -0.000 -0.000 3/13824 110.0 0.921 0.921 0.921 0.000 -0.000 -0.000 3/13824 120.0 0.842 0.842 0.842 0.000 -0.000 -0.000 3/13824 130.0 0.776 0.776 0.776 0.000 -0.000 -0.000 3/13824 140.0 0.720 0.720 0.720 0.000 -0.000 -0.000 3/13824 150.0 0.671 0.671 0.671 0.000 -0.000 -0.000 3/13824 160.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/13824 170.0 0.592 0.592 0.592 0.000 -0.000 -0.000 3/13824 180.0 0.559 0.559 0.559 0.000 -0.000 -0.000 3/13824 190.0 0.530 0.530 0.530 0.000 -0.000 -0.000 3/13824 200.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/13824 210.0 0.479 0.479 0.479 0.000 -0.000 -0.000 3/13824 220.0 0.458 0.458 0.458 0.000 -0.000 -0.000 3/13824 230.0 0.438 0.438 0.438 0.000 -0.000 -0.000 3/13824 240.0 0.420 0.420 0.420 0.000 -0.000 -0.000 3/13824 250.0 0.403 0.403 0.403 0.000 -0.000 -0.000 3/13824 260.0 0.388 0.388 0.388 0.000 -0.000 -0.000 3/13824 270.0 0.373 0.373 0.373 0.000 -0.000 -0.000 3/13824 280.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/13824 290.0 0.348 0.348 0.348 0.000 -0.000 -0.000 3/13824 300.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/13824 310.0 0.326 0.326 0.326 0.000 -0.000 -0.000 3/13824 320.0 0.316 0.316 0.316 0.000 -0.000 -0.000 3/13824 330.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/13824 340.0 0.297 0.297 0.297 0.000 -0.000 -0.000 3/13824 350.0 0.289 0.289 0.289 0.000 -0.000 -0.000 3/13824 360.0 0.281 0.281 0.281 0.000 -0.000 -0.000 3/13824 370.0 0.273 0.273 0.273 0.000 -0.000 -0.000 3/13824 380.0 0.266 0.266 0.266 0.000 -0.000 -0.000 3/13824 390.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/13824 400.0 0.253 0.253 0.253 0.000 -0.000 -0.000 3/13824 410.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/13824 420.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/13824 430.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/13824 440.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/13824 450.0 0.225 0.225 0.225 0.000 -0.000 -0.000 3/13824 460.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/13824 470.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/13824 480.0 0.211 0.211 0.211 0.000 -0.000 -0.000 3/13824 490.0 0.207 0.207 0.207 0.000 -0.000 -0.000 3/13824 500.0 0.203 0.203 0.203 0.000 -0.000 -0.000 3/13824 510.0 0.199 0.199 0.199 0.000 -0.000 -0.000 3/13824 520.0 0.195 0.195 0.195 0.000 -0.000 -0.000 3/13824 530.0 0.192 0.192 0.192 0.000 -0.000 -0.000 3/13824 540.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/13824 550.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/13824 560.0 0.181 0.181 0.181 0.000 -0.000 -0.000 3/13824 570.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/13824 580.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/13824 590.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/13824 600.0 0.169 0.169 0.169 0.000 -0.000 -0.000 3/13824 610.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/13824 620.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/13824 630.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/13824 640.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/13824 650.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/13824 660.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/13824 670.0 0.152 0.152 0.152 0.000 -0.000 -0.000 3/13824 680.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/13824 690.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/13824 700.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/13824 710.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/13824 720.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/13824 730.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/13824 740.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/13824 750.0 0.136 0.136 0.136 0.000 -0.000 -0.000 3/13824 760.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/13824 770.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/13824 780.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/13824 790.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/13824 800.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/13824 810.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/13824 820.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/13824 830.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/13824 840.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/13824 850.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/13824 860.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/13824 870.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/13824 880.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/13824 890.0 0.115 0.115 0.115 0.000 -0.000 -0.000 3/13824 900.0 0.113 0.113 0.113 0.000 -0.000 -0.000 3/13824 910.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/13824 920.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/13824 930.0 0.110 0.110 0.110 0.000 -0.000 -0.000 3/13824 940.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/13824 950.0 0.108 0.108 0.108 0.000 -0.000 -0.000 3/13824 960.0 0.106 0.106 0.106 0.000 -0.000 -0.000 3/13824 970.0 0.105 0.105 0.105 0.000 -0.000 -0.000 3/13824 980.0 0.104 0.104 0.104 0.000 -0.000 -0.000 3/13824 990.0 0.103 0.103 0.103 0.000 -0.000 -0.000 3/13824 1000.0 0.102 0.102 0.102 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 08:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|