----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:55:19]------------------------- 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 5.136398870000000 5.136398870000000 b 5.136398870000000 0.000000000000000 5.136398870000000 c 5.136398870000000 5.136398870000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *5 Cl 0.75132053501022 0.75132053501022 0.24867946498978 35.453 6 Cl 0.75132053501022 0.24867946498978 0.75132053501022 35.453 7 Cl 0.75132053501022 0.24867946498978 0.24867946498978 35.453 8 Cl 0.24867946498978 0.75132053501022 0.24867946498978 35.453 9 Cl 0.24867946498978 0.75132053501022 0.75132053501022 35.453 10 Cl 0.24867946498978 0.24867946498978 0.75132053501022 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.272797740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.272797740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.272797740000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 4 14 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 4 15 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 > 4 16 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 4 *17 Cl 0.00000000000000 0.00000000000000 0.75132053501022 35.453 > 5 18 Cl 0.50000000000000 0.25132053501022 0.00000000000000 35.453 > 6 19 Cl 0.24867946498978 0.00000000000000 0.00000000000000 35.453 > 7 20 Cl 0.50000000000000 0.74867946498978 0.00000000000000 35.453 > 8 21 Cl 0.75132053501022 0.00000000000000 0.00000000000000 35.453 > 9 22 Cl 0.50000000000000 0.00000000000000 0.74867946498978 35.453 > 10 23 Cl 0.00000000000000 0.50000000000000 0.25132053501022 35.453 > 5 24 Cl 0.50000000000000 0.75132053501022 0.50000000000000 35.453 > 6 25 Cl 0.24867946498978 0.50000000000000 0.50000000000000 35.453 > 7 26 Cl 0.50000000000000 0.24867946498978 0.50000000000000 35.453 > 8 27 Cl 0.75132053501022 0.50000000000000 0.50000000000000 35.453 > 9 28 Cl 0.50000000000000 0.50000000000000 0.24867946498978 35.453 > 10 29 Cl 0.50000000000000 0.00000000000000 0.25132053501022 35.453 > 5 30 Cl 0.00000000000000 0.25132053501022 0.50000000000000 35.453 > 6 31 Cl 0.74867946498978 0.00000000000000 0.50000000000000 35.453 > 7 32 Cl 0.00000000000000 0.74867946498978 0.50000000000000 35.453 > 8 33 Cl 0.25132053501022 0.00000000000000 0.50000000000000 35.453 > 9 34 Cl 0.00000000000000 0.00000000000000 0.24867946498978 35.453 > 10 35 Cl 0.50000000000000 0.50000000000000 0.75132053501022 35.453 > 5 36 Cl 0.00000000000000 0.75132053501022 0.00000000000000 35.453 > 6 37 Cl 0.74867946498978 0.50000000000000 0.00000000000000 35.453 > 7 38 Cl 0.00000000000000 0.24867946498978 0.00000000000000 35.453 > 8 39 Cl 0.25132053501022 0.50000000000000 0.00000000000000 35.453 > 9 40 Cl 0.00000000000000 0.50000000000000 0.74867946498978 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.272797740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.272797740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.272797740000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 4 14 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 4 15 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 > 4 16 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 4 *17 Cl 0.00000000000000 0.00000000000000 0.75132053501022 35.453 > 5 18 Cl 0.50000000000000 0.25132053501022 0.00000000000000 35.453 > 6 19 Cl 0.24867946498978 0.00000000000000 0.00000000000000 35.453 > 7 20 Cl 0.50000000000000 0.74867946498978 0.00000000000000 35.453 > 8 21 Cl 0.75132053501022 0.00000000000000 0.00000000000000 35.453 > 9 22 Cl 0.50000000000000 0.00000000000000 0.74867946498978 35.453 > 10 23 Cl 0.00000000000000 0.50000000000000 0.25132053501022 35.453 > 5 24 Cl 0.50000000000000 0.75132053501022 0.50000000000000 35.453 > 6 25 Cl 0.24867946498978 0.50000000000000 0.50000000000000 35.453 > 7 26 Cl 0.50000000000000 0.24867946498978 0.50000000000000 35.453 > 8 27 Cl 0.75132053501022 0.50000000000000 0.50000000000000 35.453 > 9 28 Cl 0.50000000000000 0.50000000000000 0.24867946498978 35.453 > 10 29 Cl 0.50000000000000 0.00000000000000 0.25132053501022 35.453 > 5 30 Cl 0.00000000000000 0.25132053501022 0.50000000000000 35.453 > 6 31 Cl 0.74867946498978 0.00000000000000 0.50000000000000 35.453 > 7 32 Cl 0.00000000000000 0.74867946498978 0.50000000000000 35.453 > 8 33 Cl 0.25132053501022 0.00000000000000 0.50000000000000 35.453 > 9 34 Cl 0.00000000000000 0.00000000000000 0.24867946498978 35.453 > 10 35 Cl 0.50000000000000 0.50000000000000 0.75132053501022 35.453 > 5 36 Cl 0.00000000000000 0.75132053501022 0.00000000000000 35.453 > 6 37 Cl 0.74867946498978 0.50000000000000 0.00000000000000 35.453 > 7 38 Cl 0.00000000000000 0.24867946498978 0.00000000000000 35.453 > 8 39 Cl 0.25132053501022 0.50000000000000 0.00000000000000 35.453 > 9 40 Cl 0.00000000000000 0.50000000000000 0.74867946498978 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 -------------------------- Born effective charges -------------------------- 1 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 2 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 3 Li 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 4 Lu 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 5 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 6 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 7 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 8 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 9 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 10 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), 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 18:55:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:55:21]------------------------- 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 5.136398870000000 5.136398870000000 b 5.136398870000000 0.000000000000000 5.136398870000000 c 5.136398870000000 5.136398870000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 5 Cl 0.75132053501022 0.75132053501022 0.24867946498978 35.453 6 Cl 0.75132053501022 0.24867946498978 0.75132053501022 35.453 7 Cl 0.75132053501022 0.24867946498978 0.24867946498978 35.453 8 Cl 0.24867946498978 0.75132053501022 0.24867946498978 35.453 9 Cl 0.24867946498978 0.75132053501022 0.75132053501022 35.453 10 Cl 0.24867946498978 0.24867946498978 0.75132053501022 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.272797740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.272797740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.272797740000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 13 14 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 13 15 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 > 13 16 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 13 17 Cl 0.00000000000000 0.00000000000000 0.75132053501022 35.453 > 17 18 Cl 0.50000000000000 0.25132053501022 0.00000000000000 35.453 > 18 19 Cl 0.24867946498978 0.00000000000000 0.00000000000000 35.453 > 19 20 Cl 0.50000000000000 0.74867946498978 0.00000000000000 35.453 > 20 21 Cl 0.75132053501022 0.00000000000000 0.00000000000000 35.453 > 21 22 Cl 0.50000000000000 0.00000000000000 0.74867946498978 35.453 > 22 23 Cl 0.00000000000000 0.50000000000000 0.25132053501022 35.453 > 17 24 Cl 0.50000000000000 0.75132053501022 0.50000000000000 35.453 > 18 25 Cl 0.24867946498978 0.50000000000000 0.50000000000000 35.453 > 19 26 Cl 0.50000000000000 0.24867946498978 0.50000000000000 35.453 > 20 27 Cl 0.75132053501022 0.50000000000000 0.50000000000000 35.453 > 21 28 Cl 0.50000000000000 0.50000000000000 0.24867946498978 35.453 > 22 29 Cl 0.50000000000000 0.00000000000000 0.25132053501022 35.453 > 17 30 Cl 0.00000000000000 0.25132053501022 0.50000000000000 35.453 > 18 31 Cl 0.74867946498978 0.00000000000000 0.50000000000000 35.453 > 19 32 Cl 0.00000000000000 0.74867946498978 0.50000000000000 35.453 > 20 33 Cl 0.25132053501022 0.00000000000000 0.50000000000000 35.453 > 21 34 Cl 0.00000000000000 0.00000000000000 0.24867946498978 35.453 > 22 35 Cl 0.50000000000000 0.50000000000000 0.75132053501022 35.453 > 17 36 Cl 0.00000000000000 0.75132053501022 0.00000000000000 35.453 > 18 37 Cl 0.74867946498978 0.50000000000000 0.00000000000000 35.453 > 19 38 Cl 0.00000000000000 0.24867946498978 0.00000000000000 35.453 > 20 39 Cl 0.25132053501022 0.50000000000000 0.00000000000000 35.453 > 21 40 Cl 0.00000000000000 0.50000000000000 0.74867946498978 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 -------------------------- Born effective charges -------------------------- 1 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 2 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 3 Li 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 4 Lu 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 5 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 6 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 7 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 8 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 9 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 10 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000180 (yxz) -0.00000180 (yxz) -0.00000180 (yzx) 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 18:55:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:55:22]------------------------- 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 5.136398870000000 5.136398870000000 b 5.136398870000000 0.000000000000000 5.136398870000000 c 5.136398870000000 5.136398870000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 5 Cl 0.75132053501022 0.75132053501022 0.24867946498978 35.453 6 Cl 0.75132053501022 0.24867946498978 0.75132053501022 35.453 7 Cl 0.75132053501022 0.24867946498978 0.24867946498978 35.453 8 Cl 0.24867946498978 0.75132053501022 0.24867946498978 35.453 9 Cl 0.24867946498978 0.75132053501022 0.75132053501022 35.453 10 Cl 0.24867946498978 0.24867946498978 0.75132053501022 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.272797740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.272797740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.272797740000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 13 14 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 13 15 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 > 13 16 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 13 17 Cl 0.00000000000000 0.00000000000000 0.75132053501022 35.453 > 17 18 Cl 0.50000000000000 0.25132053501022 0.00000000000000 35.453 > 18 19 Cl 0.24867946498978 0.00000000000000 0.00000000000000 35.453 > 19 20 Cl 0.50000000000000 0.74867946498978 0.00000000000000 35.453 > 20 21 Cl 0.75132053501022 0.00000000000000 0.00000000000000 35.453 > 21 22 Cl 0.50000000000000 0.00000000000000 0.74867946498978 35.453 > 22 23 Cl 0.00000000000000 0.50000000000000 0.25132053501022 35.453 > 17 24 Cl 0.50000000000000 0.75132053501022 0.50000000000000 35.453 > 18 25 Cl 0.24867946498978 0.50000000000000 0.50000000000000 35.453 > 19 26 Cl 0.50000000000000 0.24867946498978 0.50000000000000 35.453 > 20 27 Cl 0.75132053501022 0.50000000000000 0.50000000000000 35.453 > 21 28 Cl 0.50000000000000 0.50000000000000 0.24867946498978 35.453 > 22 29 Cl 0.50000000000000 0.00000000000000 0.25132053501022 35.453 > 17 30 Cl 0.00000000000000 0.25132053501022 0.50000000000000 35.453 > 18 31 Cl 0.74867946498978 0.00000000000000 0.50000000000000 35.453 > 19 32 Cl 0.00000000000000 0.74867946498978 0.50000000000000 35.453 > 20 33 Cl 0.25132053501022 0.00000000000000 0.50000000000000 35.453 > 21 34 Cl 0.00000000000000 0.00000000000000 0.24867946498978 35.453 > 22 35 Cl 0.50000000000000 0.50000000000000 0.75132053501022 35.453 > 17 36 Cl 0.00000000000000 0.75132053501022 0.00000000000000 35.453 > 18 37 Cl 0.74867946498978 0.50000000000000 0.00000000000000 35.453 > 19 38 Cl 0.00000000000000 0.24867946498978 0.00000000000000 35.453 > 20 39 Cl 0.25132053501022 0.50000000000000 0.00000000000000 35.453 > 21 40 Cl 0.00000000000000 0.50000000000000 0.74867946498978 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 0.0000000 0.0000000 0.0000000 3.0721497 -------------------------- Born effective charges -------------------------- 1 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 2 Cs 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 0.0000000 0.0000000 0.0000000 1.3481039 3 Li 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 0.0000000 0.0000000 0.0000000 1.4059331 4 Lu 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 0.0000000 0.0000000 0.0000000 3.4359811 5 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 6 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 7 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 8 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 9 Cl -1.9807871 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 10 Cl -0.8941369 0.0000000 0.0000000 0.0000000 -0.8941369 0.0000000 0.0000000 0.0000000 -1.9807871 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000180 (yxz) -0.00000180 (yxz) -0.00000180 (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: 0.64, 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: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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 1.525 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.819 ( 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 2.833 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 8.590 ( 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: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -10.739 10.739 10.739) 18.600 0.406 ( -10.739 10.739 10.739) 18.600 0.645 ( -16.841 16.841 16.841) 29.170 1.520 ( 0.316 -0.316 -0.316) 0.547 1.520 ( 0.316 -0.316 -0.316) 0.547 1.526 ( -0.089 0.089 0.089) 0.155 1.631 ( -4.424 4.424 4.424) 7.662 1.636 ( -4.581 4.581 4.581) 7.935 1.636 ( -4.581 4.581 4.581) 7.935 1.851 ( -1.677 1.677 1.677) 2.904 1.851 ( -1.677 1.677 1.677) 2.904 1.936 ( -0.435 0.435 0.435) 0.754 2.810 ( 1.277 -1.277 -1.277) 2.211 2.867 ( -1.667 1.667 1.667) 2.887 2.867 ( -1.667 1.667 1.667) 2.887 3.357 ( -0.036 0.036 0.036) 0.063 3.357 ( -0.036 0.036 0.036) 0.063 4.097 ( 1.348 -1.348 -1.348) 2.334 4.097 ( 1.348 -1.348 -1.348) 2.334 4.111 ( 0.597 -0.597 -0.597) 1.033 4.187 ( -0.150 0.150 0.150) 0.260 5.846 ( 2.492 -2.492 -2.492) 4.316 5.846 ( 2.492 -2.492 -2.492) 4.316 6.446 ( -1.968 1.968 1.968) 3.409 6.446 ( -1.968 1.968 1.968) 3.409 6.997 ( 1.416 -1.416 -1.416) 2.452 7.240 ( 2.029 -2.029 -2.029) 3.515 7.240 ( 2.029 -2.029 -2.029) 3.515 8.250 ( 1.207 -1.207 -1.207) 2.091 8.570 ( 1.074 -1.074 -1.074) 1.859 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -8.885 8.885 8.885) 15.389 0.768 ( -8.885 8.885 8.885) 15.389 1.191 ( -12.374 12.374 12.374) 21.433 1.500 ( 0.771 -0.771 -0.771) 1.336 1.500 ( 0.771 -0.771 -0.771) 1.336 1.532 ( -0.204 0.204 0.204) 0.353 1.830 ( -5.009 5.009 5.009) 8.675 1.830 ( -5.009 5.009 5.009) 8.675 1.841 ( -6.632 6.632 6.632) 11.487 1.945 ( -3.794 3.794 3.794) 6.571 1.945 ( -3.794 3.794 3.794) 6.571 1.971 ( -1.756 1.756 1.756) 3.042 2.740 ( 2.584 -2.584 -2.584) 4.475 2.928 ( -1.238 1.238 1.238) 2.143 2.928 ( -1.238 1.238 1.238) 2.143 3.385 ( -1.852 1.852 1.852) 3.207 3.385 ( -1.852 1.852 1.852) 3.207 4.025 ( 2.498 -2.498 -2.498) 4.327 4.025 ( 2.498 -2.498 -2.498) 4.327 4.075 ( 1.409 -1.409 -1.409) 2.441 4.195 ( -0.300 0.300 0.300) 0.520 5.724 ( 3.911 -3.911 -3.911) 6.773 5.724 ( 3.911 -3.911 -3.911) 6.773 6.545 ( -3.309 3.309 3.309) 5.731 6.545 ( -3.309 3.309 3.309) 5.731 6.928 ( 2.167 -2.167 -2.167) 3.754 7.137 ( 3.526 -3.526 -3.526) 6.108 7.137 ( 3.526 -3.526 -3.526) 6.108 8.201 ( 1.258 -1.258 -1.258) 2.179 8.515 ( 1.836 -1.836 -1.836) 3.181 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -5.628 5.628 5.628) 9.747 1.038 ( -5.628 5.628 5.628) 9.747 1.463 ( 1.211 -1.211 -1.211) 2.097 1.463 ( 1.211 -1.211 -1.211) 2.097 1.502 ( -4.551 4.551 4.551) 7.883 1.541 ( -0.299 0.299 0.299) 0.517 1.952 ( -1.999 1.999 1.999) 3.463 1.952 ( -1.999 1.999 1.999) 3.463 2.078 ( -3.710 3.710 3.710) 6.425 2.082 ( -6.099 6.099 6.099) 10.564 2.118 ( -4.536 4.536 4.536) 7.856 2.118 ( -4.536 4.536 4.536) 7.856 2.626 ( 3.455 -3.455 -3.455) 5.985 2.944 ( 0.221 -0.221 -0.221) 0.383 2.944 ( 0.221 -0.221 -0.221) 0.383 3.492 ( -3.480 3.480 3.480) 6.027 3.492 ( -3.480 3.480 3.480) 6.027 3.924 ( 2.852 -2.852 -2.852) 4.939 3.924 ( 2.852 -2.852 -2.852) 4.939 4.016 ( 1.584 -1.584 -1.584) 2.744 4.206 ( -0.268 0.268 0.268) 0.464 5.586 ( 3.199 -3.199 -3.199) 5.541 5.586 ( 3.199 -3.199 -3.199) 5.541 6.680 ( -4.036 4.036 4.036) 6.991 6.680 ( -4.036 4.036 4.036) 6.991 6.854 ( 1.654 -1.654 -1.654) 2.864 6.993 ( 4.248 -4.248 -4.248) 7.357 6.993 ( 4.248 -4.248 -4.248) 7.357 8.169 ( 0.422 -0.422 -0.422) 0.731 8.447 ( 1.661 -1.661 -1.661) 2.878 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -0.000 0.000 0.000) 0.000 1.150 ( -0.000 0.000 0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 1.544 ( -0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 1.989 ( -0.000 0.000 0.000) 0.000 1.989 ( -0.000 0.000 0.000) 0.000 2.163 ( -0.000 0.000 0.000) 0.000 2.210 ( -0.000 0.000 0.000) 0.000 2.210 ( -0.000 0.000 0.000) 0.000 2.221 ( -0.000 0.000 0.000) 0.000 2.537 ( -0.000 0.000 0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 3.575 ( -0.000 0.000 0.000) 0.000 3.575 ( -0.000 0.000 0.000) 0.000 3.856 ( -0.000 0.000 0.000) 0.000 3.856 ( -0.000 0.000 0.000) 0.000 3.982 ( -0.000 0.000 0.000) 0.000 4.212 ( -0.000 0.000 0.000) 0.000 5.523 ( -0.000 0.000 0.000) 0.000 5.523 ( -0.000 0.000 0.000) 0.000 6.822 ( -0.000 0.000 0.000) 0.000 6.833 ( -0.000 0.000 0.000) 0.000 6.833 ( -0.000 0.000 0.000) 0.000 6.836 ( 0.000 -0.000 -0.000) 0.000 6.836 ( 0.000 -0.000 -0.000) 0.000 8.164 ( -0.000 0.000 0.000) 0.000 8.413 ( -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: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -0.000 0.000 17.971) 17.971 0.455 ( -0.000 0.000 17.971) 17.971 0.746 ( -0.000 0.000 28.271) 28.271 1.516 ( 0.000 -0.000 -0.729) 0.729 1.523 ( 0.000 -0.000 -0.252) 0.252 1.523 ( 0.000 -0.000 -0.252) 0.252 1.558 ( -0.000 0.000 0.984) 0.984 1.710 ( -0.000 0.000 12.029) 12.029 1.710 ( -0.000 0.000 12.029) 12.029 1.827 ( -0.000 0.000 1.042) 1.042 1.827 ( -0.000 0.000 1.042) 1.042 2.020 ( -0.000 0.000 6.677) 6.677 2.855 ( -0.000 0.000 1.719) 1.719 2.856 ( -0.000 0.000 1.806) 1.806 2.856 ( -0.000 0.000 1.806) 1.806 3.361 ( -0.000 0.000 0.116) 0.116 3.361 ( -0.000 0.000 0.116) 0.116 4.068 ( 0.000 -0.000 -4.293) 4.293 4.068 ( 0.000 -0.000 -4.293) 4.293 4.126 ( 0.000 -0.000 -4.827) 4.827 4.150 ( -0.000 0.000 2.205) 2.205 5.886 ( 0.000 -0.000 -0.531) 0.531 5.886 ( 0.000 -0.000 -0.531) 0.531 6.413 ( -0.000 0.000 0.323) 0.323 6.454 ( -0.000 0.000 2.222) 2.222 6.883 ( 0.000 -0.000 -9.138) 9.138 7.276 ( 0.000 -0.000 -0.163) 0.163 7.276 ( 0.000 -0.000 -0.163) 0.163 8.227 ( 0.000 -0.000 -3.794) 3.794 8.561 ( 0.000 -0.000 -2.483) 2.483 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -4.997 4.997 14.323) 15.972 0.745 ( -5.464 5.464 14.591) 16.511 1.150 ( -6.444 6.444 20.418) 22.360 1.500 ( 0.363 -0.363 -1.213) 1.317 1.506 ( 0.604 -0.604 -0.778) 1.155 1.527 ( -0.570 0.570 -0.155) 0.821 1.661 ( -6.588 6.588 1.281) 9.405 1.835 ( -1.924 1.924 1.726) 3.222 1.839 ( -2.108 2.108 2.483) 3.880 1.926 ( -1.522 1.522 11.348) 11.550 1.935 ( -2.129 2.129 13.700) 14.027 2.088 ( 1.127 -1.127 8.828) 8.971 2.796 ( 3.551 -3.551 0.179) 5.025 2.899 ( -1.101 1.101 1.915) 2.468 2.947 ( -1.921 1.921 3.587) 4.500 3.360 ( -0.433 0.433 0.391) 0.726 3.373 ( -0.949 0.949 0.768) 1.546 3.995 ( 0.768 -0.768 -5.995) 6.093 4.002 ( 0.253 -0.253 -5.973) 5.984 4.098 ( -2.694 2.694 -6.688) 7.697 4.156 ( 1.718 -1.718 2.516) 3.497 5.785 ( 5.801 -5.801 -0.946) 8.259 5.833 ( 3.643 -3.643 -0.718) 5.202 6.453 ( -2.823 2.823 0.385) 4.011 6.516 ( -4.342 4.342 -3.014) 6.840 6.821 ( -1.217 1.217 -4.352) 4.680 7.220 ( 4.055 -4.055 0.588) 5.764 7.236 ( 3.009 -3.009 -0.212) 4.261 8.175 ( -0.262 0.262 -4.803) 4.818 8.513 ( 0.803 -0.803 -3.675) 3.847 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -4.631 4.631 9.803) 11.789 1.024 ( -4.227 4.227 10.777) 12.324 1.451 ( -0.963 0.963 2.532) 2.876 1.474 ( 1.012 -1.012 -1.300) 1.933 1.487 ( -2.212 2.212 4.442) 5.433 1.547 ( -0.580 0.580 1.323) 1.556 1.876 ( -9.275 9.275 0.945) 13.151 1.903 ( -2.880 2.880 -0.087) 4.073 1.934 ( -3.627 3.627 2.198) 5.580 2.050 ( -0.181 0.181 5.296) 5.302 2.161 ( -1.689 1.689 13.464) 13.674 2.214 ( -0.258 0.258 11.649) 11.655 2.693 ( 4.350 -4.350 -0.797) 6.203 2.927 ( 0.065 -0.065 0.380) 0.391 3.002 ( 0.922 -0.922 2.758) 3.051 3.421 ( -3.590 3.590 1.325) 5.247 3.445 ( -3.442 3.442 2.020) 5.270 3.895 ( 0.940 -0.940 -6.253) 6.392 3.917 ( 0.316 -0.316 -6.452) 6.468 4.065 ( 0.228 -0.228 -4.299) 4.311 4.142 ( -0.064 0.064 -0.823) 0.828 5.642 ( 4.843 -4.843 0.512) 6.868 5.706 ( 5.547 -5.547 -0.802) 7.886 6.549 ( -5.844 5.844 -12.136) 14.683 6.552 ( -4.745 4.745 0.304) 6.718 6.843 ( 0.383 -0.383 5.868) 5.893 7.117 ( 5.358 -5.358 2.360) 7.937 7.132 ( 5.191 -5.191 -0.221) 7.344 8.134 ( -1.091 1.091 -4.263) 4.533 8.441 ( 0.912 -0.912 -4.070) 4.269 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.889 0.889 4.411) 4.586 1.191 ( -0.277 0.277 6.255) 6.268 1.417 ( 0.464 -0.464 -1.947) 2.054 1.435 ( 0.580 -0.580 -0.749) 1.110 1.565 ( -0.427 0.427 1.371) 1.498 1.586 ( 0.414 -0.414 2.189) 2.266 1.962 ( -2.034 2.034 -0.551) 2.929 2.005 ( 0.717 -0.717 1.260) 1.618 2.103 ( -7.826 7.826 0.570) 11.082 2.116 ( -2.766 2.766 -0.823) 3.998 2.278 ( 2.624 -2.624 4.412) 5.764 2.298 ( 3.282 -3.282 5.912) 7.517 2.603 ( 3.037 -3.037 3.284) 5.406 2.933 ( -0.529 0.529 1.325) 1.522 2.981 ( 2.387 -2.387 1.424) 3.664 3.523 ( -3.064 3.064 -0.739) 4.396 3.539 ( -2.234 2.234 -1.272) 3.406 3.832 ( -0.955 0.955 -2.040) 2.446 3.844 ( -0.290 0.290 -4.539) 4.558 4.002 ( 1.411 -1.411 -0.860) 2.173 4.141 ( -1.935 1.935 -3.581) 4.507 5.572 ( 4.088 -4.088 -0.497) 5.803 5.592 ( 2.151 -2.151 5.777) 6.529 6.528 ( -6.083 6.083 -14.207) 16.609 6.685 ( -5.884 5.884 0.178) 8.324 6.883 ( 2.469 -2.469 3.026) 4.621 6.988 ( 6.240 -6.240 -0.170) 8.826 7.066 ( 3.461 -3.461 9.563) 10.743 8.125 ( -1.716 1.716 -3.187) 4.006 8.387 ( -0.389 0.389 -2.995) 3.046 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 4.958 -4.958 -1.295) 7.131 1.153 ( 6.152 -6.152 0.091) 8.701 1.425 ( -1.699 1.699 -0.057) 2.403 1.449 ( -1.137 1.137 1.071) 1.933 1.558 ( 2.342 -2.342 -1.166) 3.512 1.576 ( 1.459 -1.459 1.679) 2.661 1.953 ( 1.613 -1.613 -3.845) 4.471 1.977 ( 0.392 -0.392 -0.679) 0.877 2.108 ( 2.197 -2.197 -1.825) 3.603 2.150 ( 6.544 -6.544 -3.775) 9.995 2.197 ( 6.430 -6.430 -1.349) 9.193 2.225 ( -0.404 0.404 0.720) 0.919 2.623 ( 0.109 -0.109 4.821) 4.824 2.947 ( 1.411 -1.411 0.998) 2.231 2.988 ( -0.351 0.351 4.500) 4.527 3.496 ( 1.551 -1.551 -4.891) 5.360 3.500 ( 1.124 -1.124 -5.919) 6.129 3.846 ( -2.477 2.477 -0.852) 3.605 3.899 ( -3.242 3.242 2.365) 5.159 4.007 ( -1.250 1.250 1.791) 2.516 4.145 ( -2.002 2.002 -3.766) 4.711 5.524 ( -0.630 0.630 0.102) 0.897 5.671 ( -0.069 0.069 10.248) 10.248 6.506 ( -5.175 5.175 -12.281) 14.297 6.827 ( 1.966 -1.966 -0.089) 2.781 6.830 ( 5.990 -5.990 -0.114) 8.472 6.838 ( -5.994 5.994 0.113) 8.478 7.150 ( 1.335 -1.335 11.078) 11.238 8.133 ( -1.609 1.609 -2.096) 3.094 8.399 ( -2.479 2.479 -0.931) 3.627 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 8.972 -8.972 -2.647) 12.961 0.935 ( 10.017 -10.017 -2.382) 14.364 1.377 ( 9.604 -9.604 -3.857) 14.119 1.474 ( -1.279 1.279 -0.252) 1.826 1.488 ( -0.989 0.989 0.626) 1.532 1.554 ( 1.358 -1.358 0.820) 2.088 1.866 ( 1.339 -1.339 -3.370) 3.866 1.910 ( 6.182 -6.182 -2.119) 8.995 1.940 ( 4.313 -4.313 -2.473) 6.582 1.959 ( 7.663 -7.663 -2.723) 11.174 2.047 ( 3.249 -3.249 -0.569) 4.630 2.130 ( 7.621 -7.621 0.530) 10.790 2.705 ( -2.895 2.895 2.141) 4.620 2.922 ( 1.363 -1.363 -0.329) 1.955 3.016 ( 2.653 -2.653 3.312) 5.004 3.396 ( 1.187 -1.187 -3.903) 4.248 3.398 ( 1.945 -1.945 -2.638) 3.811 3.923 ( -4.130 4.130 -0.444) 5.858 4.004 ( -2.880 2.880 1.841) 4.470 4.074 ( -1.509 1.509 2.210) 3.072 4.146 ( -1.544 1.544 -2.992) 3.704 5.598 ( -4.751 4.751 0.283) 6.724 5.806 ( -0.602 0.602 8.852) 8.893 6.471 ( -1.701 1.701 -7.123) 7.518 6.677 ( 6.014 -6.014 -0.089) 8.505 6.823 ( -2.488 2.488 -1.413) 3.792 6.996 ( -6.311 6.311 0.086) 8.926 7.239 ( 0.542 -0.542 6.791) 6.834 8.159 ( -2.021 2.021 -0.690) 2.940 8.467 ( -3.038 3.038 0.200) 4.301 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 12.322 -12.322 -0.000) 17.426 0.651 ( 11.991 -11.991 -0.000) 16.958 1.004 ( 17.316 -17.316 -0.000) 24.489 1.503 ( -0.994 0.994 0.000) 1.406 1.511 ( -0.597 0.597 0.000) 0.844 1.535 ( 0.612 -0.612 -0.000) 0.866 1.717 ( 6.420 -6.420 -0.000) 9.080 1.737 ( 7.079 -7.079 -0.000) 10.011 1.810 ( 6.982 -6.982 -0.000) 9.874 1.833 ( 0.691 -0.691 -0.000) 0.978 1.947 ( 6.060 -6.060 -0.000) 8.569 1.985 ( 2.118 -2.118 -0.000) 2.995 2.787 ( -2.255 2.255 0.000) 3.188 2.876 ( 1.617 -1.617 -0.000) 2.287 2.945 ( 3.954 -3.954 -0.000) 5.592 3.354 ( 0.477 -0.477 -0.000) 0.675 3.364 ( 0.160 -0.160 -0.000) 0.226 4.020 ( -3.823 3.823 0.000) 5.407 4.075 ( -1.937 1.937 0.000) 2.740 4.114 ( -0.521 0.521 0.000) 0.736 4.158 ( -1.136 1.136 0.000) 1.607 5.732 ( -5.556 5.556 0.000) 7.858 5.880 ( -0.502 0.502 0.000) 0.710 6.436 ( 0.572 -0.572 -0.000) 0.809 6.542 ( 4.887 -4.887 -0.000) 6.911 6.901 ( -4.247 4.247 0.000) 6.006 7.139 ( -5.205 5.205 0.000) 7.361 7.277 ( 0.047 -0.047 -0.000) 0.067 8.209 ( -2.192 2.192 0.000) 3.100 8.536 ( -2.248 2.248 0.000) 3.180 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 0.000 14.795) 14.795 0.858 ( -0.000 0.000 14.795) 14.795 1.341 ( -0.000 0.000 20.336) 20.336 1.490 ( 0.000 -0.000 -1.341) 1.341 1.507 ( 0.000 -0.000 -1.119) 1.119 1.507 ( 0.000 -0.000 -1.119) 1.119 1.589 ( -0.000 0.000 1.365) 1.365 1.817 ( 0.000 -0.000 -0.064) 0.064 1.817 ( 0.000 -0.000 -0.064) 0.064 2.111 ( -0.000 0.000 17.641) 17.641 2.111 ( -0.000 0.000 17.641) 17.641 2.185 ( -0.000 0.000 5.050) 5.050 2.908 ( -0.000 0.000 2.380) 2.380 2.916 ( -0.000 0.000 2.884) 2.884 2.916 ( -0.000 0.000 2.884) 2.884 3.363 ( 0.000 -0.000 -0.057) 0.057 3.363 ( 0.000 -0.000 -0.057) 0.057 3.920 ( 0.000 -0.000 -7.622) 7.622 3.920 ( 0.000 -0.000 -7.622) 7.622 3.949 ( 0.000 -0.000 -9.465) 9.465 4.219 ( -0.000 0.000 3.195) 3.195 5.870 ( 0.000 -0.000 -0.699) 0.699 5.870 ( 0.000 -0.000 -0.699) 0.699 6.316 ( 0.000 -0.000 -13.603) 13.603 6.423 ( -0.000 0.000 0.456) 0.456 6.855 ( -0.000 0.000 8.690) 8.690 7.271 ( 0.000 -0.000 -0.199) 0.199 7.271 ( 0.000 -0.000 -0.199) 0.199 8.092 ( 0.000 -0.000 -7.274) 7.274 8.470 ( 0.000 -0.000 -4.730) 4.730 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -2.148 2.148 11.600) 11.991 1.071 ( -3.229 3.229 11.796) 12.649 1.465 ( 0.607 -0.607 -1.462) 1.695 1.478 ( 0.739 -0.739 -1.638) 1.943 1.500 ( -0.844 0.844 0.249) 1.220 1.575 ( -0.823 0.823 11.463) 11.522 1.687 ( -6.182 6.182 0.656) 8.767 1.841 ( -2.150 2.150 -0.206) 3.047 1.855 ( -3.372 3.372 0.715) 4.823 2.165 ( 3.358 -3.358 2.585) 5.407 2.327 ( 0.011 -0.011 16.123) 16.123 2.353 ( -1.104 1.104 14.202) 14.287 2.819 ( 5.281 -5.281 1.760) 7.673 2.950 ( 0.298 -0.298 1.993) 2.038 3.027 ( -1.905 1.905 2.546) 3.706 3.370 ( -1.294 1.294 0.490) 1.894 3.386 ( -2.135 2.135 0.149) 3.023 3.815 ( -0.244 0.244 -9.761) 9.767 3.821 ( 0.071 -0.071 -7.814) 7.814 3.889 ( -3.768 3.768 -8.445) 9.986 4.227 ( 2.377 -2.377 2.814) 4.384 5.783 ( 4.930 -4.930 0.826) 7.021 5.815 ( 3.724 -3.724 -0.668) 5.309 6.234 ( -5.583 5.583 -13.726) 15.835 6.463 ( -2.740 2.740 0.374) 3.892 6.976 ( 1.145 -1.145 11.575) 11.687 7.231 ( 3.029 -3.029 -0.181) 4.287 7.237 ( 2.518 -2.518 1.075) 3.720 8.018 ( -1.888 1.888 -8.111) 8.539 8.403 ( 0.546 -0.546 -4.790) 4.852 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -1.011 1.011 7.042) 7.186 1.258 ( -1.644 1.644 7.889) 8.225 1.423 ( 1.440 -1.440 -1.324) 2.429 1.437 ( 0.685 -0.685 -1.739) 1.991 1.536 ( -2.428 2.428 -0.357) 3.452 1.651 ( 1.867 -1.867 4.185) 4.949 1.854 ( -6.264 6.264 -1.440) 8.975 1.932 ( -5.705 5.705 1.255) 8.166 1.994 ( -5.018 5.018 2.480) 7.517 2.077 ( 3.082 -3.082 -3.424) 5.543 2.435 ( 4.269 -4.269 6.807) 9.099 2.476 ( 3.501 -3.501 8.588) 9.913 2.745 ( 3.551 -3.551 6.211) 7.987 2.955 ( 0.334 -0.334 2.541) 2.584 3.048 ( 1.453 -1.453 0.541) 2.125 3.443 ( -2.803 2.803 0.195) 3.968 3.450 ( -2.906 2.906 -2.089) 4.610 3.718 ( -2.409 2.409 -9.499) 10.092 3.761 ( -1.876 1.876 -3.778) 4.617 3.909 ( -4.195 4.195 -4.723) 7.583 4.177 ( 3.708 -3.708 1.686) 5.509 5.689 ( 5.511 -5.511 -0.519) 7.811 5.728 ( 2.469 -2.469 5.964) 6.911 6.211 ( -5.758 5.758 -12.901) 15.256 6.558 ( -4.638 4.638 0.196) 6.562 7.015 ( 4.374 -4.374 4.463) 7.628 7.127 ( 5.185 -5.185 -0.135) 7.333 7.233 ( 1.678 -1.678 7.783) 8.136 7.997 ( -3.839 3.839 -6.579) 8.530 8.340 ( 0.136 -0.136 -3.657) 3.662 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 3.509 -3.509 1.210) 5.108 1.303 ( 4.285 -4.285 2.108) 6.416 1.392 ( -0.912 0.912 0.254) 1.314 1.431 ( -1.080 1.080 0.221) 1.544 1.593 ( -1.231 1.231 0.587) 1.837 1.620 ( 2.689 -2.689 0.986) 3.929 1.942 ( -2.648 2.648 -0.657) 3.802 1.952 ( 2.571 -2.571 -4.245) 5.589 2.104 ( -1.894 1.894 0.482) 2.721 2.119 ( -7.253 7.253 0.501) 10.270 2.305 ( 7.876 -7.876 -0.369) 11.145 2.383 ( 8.084 -8.084 1.329) 11.509 2.749 ( 3.989 -3.989 5.446) 7.841 3.005 ( 1.817 -1.817 0.473) 2.613 3.027 ( -1.589 1.589 5.245) 5.706 3.432 ( 0.243 -0.243 -5.687) 5.698 3.451 ( -0.668 0.668 -3.734) 3.851 3.746 ( -4.687 4.687 -2.225) 6.993 3.826 ( -4.134 4.134 0.492) 5.866 3.969 ( -3.365 3.365 -0.872) 4.838 4.109 ( 2.222 -2.222 0.012) 3.142 5.564 ( 3.768 -3.768 -0.172) 5.331 5.796 ( 0.309 -0.309 8.742) 8.753 6.212 ( -6.554 6.554 -10.418) 13.944 6.688 ( -5.845 5.845 0.068) 8.266 6.921 ( 4.855 -4.855 0.649) 6.896 6.985 ( 6.225 -6.225 -0.065) 8.804 7.291 ( 1.537 -1.537 6.417) 6.775 8.037 ( -3.861 3.861 -2.962) 6.212 8.325 ( -1.795 1.795 -1.607) 3.004 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 6.697 -6.697 -0.000) 9.471 1.153 ( 8.238 -8.238 -0.000) 11.651 1.432 ( -1.674 1.674 0.000) 2.367 1.465 ( -1.247 1.247 0.000) 1.764 1.530 ( 4.551 -4.551 -0.000) 6.436 1.603 ( 1.513 -1.513 -0.000) 2.140 1.874 ( 1.527 -1.527 -0.000) 2.160 1.968 ( 0.273 -0.273 -0.000) 0.386 2.096 ( 8.497 -8.497 -0.000) 12.017 2.103 ( 1.749 -1.749 -0.000) 2.473 2.167 ( 9.428 -9.428 -0.000) 13.333 2.235 ( -0.602 0.602 0.000) 0.851 2.691 ( 1.681 -1.681 -0.000) 2.377 2.968 ( 1.881 -1.881 -0.000) 2.660 3.090 ( 0.395 -0.395 -0.000) 0.559 3.375 ( 0.364 -0.364 -0.000) 0.515 3.419 ( 1.154 -1.154 -0.000) 1.632 3.831 ( -3.322 3.322 0.000) 4.698 3.932 ( -3.886 3.886 0.000) 5.496 4.043 ( -2.618 2.618 0.000) 3.702 4.088 ( -0.786 0.786 0.000) 1.112 5.526 ( -0.889 0.889 0.000) 1.258 5.859 ( -0.141 0.141 0.000) 0.200 6.308 ( -6.515 6.515 0.000) 9.213 6.826 ( 2.736 -2.736 -0.000) 3.869 6.829 ( 6.202 -6.202 -0.000) 8.772 6.840 ( -6.209 6.209 0.000) 8.781 7.300 ( 1.039 -1.039 -0.000) 1.469 8.098 ( -2.543 2.543 0.000) 3.596 8.384 ( -3.457 3.457 0.000) 4.888 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.000 0.000 10.347) 10.347 1.165 ( -0.000 0.000 10.347) 10.347 1.457 ( 0.000 -0.000 -1.169) 1.169 1.462 ( 0.000 -0.000 -2.755) 2.755 1.462 ( 0.000 -0.000 -2.755) 2.755 1.618 ( -0.000 0.000 0.948) 0.948 1.737 ( -0.000 0.000 12.489) 12.489 1.806 ( 0.000 -0.000 -0.688) 0.688 1.806 ( 0.000 -0.000 -0.688) 0.688 2.196 ( 0.000 -0.000 -4.406) 4.406 2.526 ( -0.000 0.000 15.119) 15.119 2.526 ( -0.000 0.000 15.119) 15.119 2.960 ( -0.000 0.000 1.649) 1.649 2.977 ( -0.000 0.000 1.643) 1.643 2.977 ( -0.000 0.000 1.643) 1.643 3.358 ( 0.000 -0.000 -0.271) 0.271 3.358 ( 0.000 -0.000 -0.271) 0.271 3.714 ( 0.000 -0.000 -8.209) 8.209 3.720 ( 0.000 -0.000 -8.009) 8.009 3.720 ( 0.000 -0.000 -8.009) 8.009 4.290 ( -0.000 0.000 2.307) 2.307 5.856 ( 0.000 -0.000 -0.469) 0.469 5.856 ( 0.000 -0.000 -0.469) 0.469 6.010 ( 0.000 -0.000 -9.265) 9.265 6.433 ( -0.000 0.000 0.322) 0.322 7.157 ( -0.000 0.000 14.260) 14.260 7.267 ( 0.000 -0.000 -0.119) 0.119 7.267 ( 0.000 -0.000 -0.119) 0.119 7.873 ( 0.000 -0.000 -10.612) 10.612 8.355 ( 0.000 -0.000 -4.058) 4.058 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.464 0.464 7.261) 7.290 1.306 ( -1.747 1.747 7.258) 7.667 1.418 ( 0.227 -0.227 -3.517) 3.531 1.434 ( -0.128 0.128 -1.241) 1.254 1.453 ( -1.607 1.607 -2.803) 3.608 1.693 ( -5.044 5.044 -0.017) 7.134 1.764 ( 2.450 -2.450 2.942) 4.546 1.835 ( -2.993 2.993 -0.153) 4.235 1.914 ( -3.440 3.440 4.333) 6.515 2.094 ( 2.280 -2.280 -5.880) 6.706 2.629 ( 4.327 -4.327 6.588) 8.992 2.655 ( 2.437 -2.437 8.085) 8.789 2.904 ( 2.867 -2.867 5.771) 7.053 2.988 ( -0.012 0.012 1.024) 1.024 3.041 ( -1.285 1.285 -2.200) 2.854 3.373 ( -1.426 1.426 -0.981) 2.242 3.398 ( -2.844 2.844 2.220) 4.594 3.563 ( 1.167 -1.167 -8.870) 9.023 3.660 ( -1.990 1.990 -4.079) 4.956 3.750 ( -4.959 4.959 -2.912) 7.593 4.278 ( 2.639 -2.639 1.182) 3.915 5.803 ( 3.771 -3.771 -0.265) 5.340 5.833 ( 1.055 -1.055 3.504) 3.808 5.968 ( -3.110 3.110 -7.916) 9.056 6.470 ( -2.669 2.669 0.151) 3.778 7.181 ( 5.074 -5.074 2.400) 7.567 7.228 ( 3.042 -3.042 -0.066) 4.302 7.347 ( -0.127 0.127 8.699) 8.701 7.797 ( -4.316 4.316 -8.711) 10.636 8.310 ( 0.387 -0.387 -2.267) 2.332 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 2.101 -2.101 -0.000) 2.971 1.368 ( -0.221 0.221 0.000) 0.313 1.401 ( -1.212 1.212 0.000) 1.713 1.407 ( 1.925 -1.925 -0.000) 2.722 1.521 ( -4.358 4.358 0.000) 6.163 1.712 ( 3.502 -3.502 -0.000) 4.953 1.833 ( -5.756 5.756 0.000) 8.140 1.948 ( -6.230 6.230 0.000) 8.811 1.987 ( 2.725 -2.725 -0.000) 3.854 2.033 ( -3.931 3.931 0.000) 5.559 2.499 ( 7.690 -7.690 -0.000) 10.876 2.582 ( 6.686 -6.686 -0.000) 9.455 2.894 ( 3.786 -3.786 -0.000) 5.354 3.022 ( -1.514 1.514 0.000) 2.142 3.025 ( 0.039 -0.039 -0.000) 0.055 3.397 ( -1.472 1.472 0.000) 2.082 3.423 ( 2.089 -2.089 -0.000) 2.954 3.579 ( -6.980 6.980 0.000) 9.871 3.721 ( -4.212 4.212 0.000) 5.957 3.856 ( -4.837 4.837 0.000) 6.840 4.199 ( 4.100 -4.100 -0.000) 5.799 5.683 ( 5.487 -5.487 -0.000) 7.759 5.875 ( 0.672 -0.672 -0.000) 0.951 5.984 ( -5.333 5.333 0.000) 7.541 6.560 ( -4.592 4.592 0.000) 6.494 7.059 ( 5.736 -5.736 -0.000) 8.112 7.125 ( 5.183 -5.183 -0.000) 7.330 7.376 ( 1.826 -1.826 -0.000) 2.583 7.885 ( -6.276 6.276 0.000) 8.876 8.291 ( -0.148 0.148 0.000) 0.209 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -0.000 0.000 0.000) 0.000 1.354 ( -0.000 0.000 0.000) 0.000 1.368 ( 0.000 -0.000 -0.000) 0.000 1.368 ( 0.000 -0.000 -0.000) 0.000 1.442 ( -0.000 0.000 0.000) 0.000 1.630 ( -0.000 0.000 0.000) 0.000 1.795 ( -0.000 0.000 0.000) 0.000 1.795 ( -0.000 0.000 0.000) 0.000 1.937 ( -0.000 0.000 0.000) 0.000 2.066 ( 0.000 -0.000 -0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 2.981 ( -0.000 0.000 0.000) 0.000 2.985 ( -0.000 0.000 0.000) 0.000 2.985 ( -0.000 0.000 0.000) 0.000 3.354 ( -0.000 0.000 0.000) 0.000 3.354 ( -0.000 0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 3.609 ( -0.000 0.000 0.000) 0.000 4.319 ( -0.000 0.000 0.000) 0.000 5.850 ( -0.000 0.000 0.000) 0.000 5.850 ( -0.000 0.000 0.000) 0.000 5.897 ( -0.000 0.000 0.000) 0.000 6.437 ( -0.000 0.000 0.000) 0.000 7.266 ( -0.000 0.000 0.000) 0.000 7.266 ( -0.000 0.000 0.000) 0.000 7.431 ( 0.000 -0.000 -0.000) 0.000 7.649 ( -0.000 0.000 0.000) 0.000 8.301 ( -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: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.000 6.118 12.048) 13.513 0.954 ( -0.000 7.114 12.519) 14.399 1.408 ( -0.000 4.858 13.700) 14.535 1.471 ( 0.000 -1.371 -1.569) 2.084 1.491 ( 0.000 -0.832 -1.010) 1.308 1.544 ( -0.000 2.609 0.403) 2.640 1.753 ( -0.000 11.928 0.723) 11.950 1.838 ( -0.000 1.710 0.560) 1.799 1.900 ( -0.000 5.513 0.694) 5.556 2.075 ( -0.000 -1.354 6.810) 6.943 2.118 ( -0.000 0.560 17.547) 17.556 2.215 ( -0.000 1.668 11.048) 11.173 2.756 ( 0.000 -6.030 -0.053) 6.030 2.930 ( -0.000 1.147 2.619) 2.859 3.034 ( -0.000 4.059 3.016) 5.057 3.367 ( -0.000 0.296 0.045) 0.299 3.380 ( -0.000 1.515 1.209) 1.938 3.892 ( 0.000 -2.033 -6.602) 6.908 3.935 ( 0.000 1.040 -7.828) 7.897 4.035 ( 0.000 4.776 -7.967) 9.289 4.162 ( 0.000 -4.465 2.796) 5.268 5.672 ( 0.000 -10.188 -0.001) 10.188 5.865 ( 0.000 -0.333 -0.577) 0.666 6.379 ( 0.000 0.128 -8.476) 8.477 6.545 ( -0.000 10.148 -4.407) 11.064 6.848 ( -0.000 -0.567 7.262) 7.284 7.115 ( 0.000 -11.269 0.978) 11.311 7.279 ( -0.000 0.602 0.136) 0.617 8.113 ( 0.000 0.890 -5.708) 5.777 8.450 ( 0.000 -1.748 -4.524) 4.850 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.449 4.091 8.388) 9.343 1.175 ( -0.764 5.258 8.905) 10.370 1.429 ( 0.499 -1.762 -1.569) 2.411 1.460 ( 0.898 -1.051 -1.274) 1.880 1.545 ( -0.887 2.633 1.818) 3.320 1.601 ( 0.588 0.929 3.709) 3.868 1.877 ( -4.015 3.816 -0.513) 5.563 1.964 ( -2.679 12.092 1.652) 12.495 1.983 ( -1.464 3.464 1.933) 4.229 2.089 ( 0.522 -0.342 -0.218) 0.661 2.300 ( 0.751 -5.132 5.150) 7.309 2.342 ( -0.275 -0.196 15.120) 15.124 2.702 ( 2.978 -1.508 3.424) 4.782 2.961 ( 1.925 1.325 1.609) 2.837 3.057 ( 3.816 -0.140 0.686) 3.879 3.413 ( -5.266 1.445 0.190) 5.464 3.440 ( -3.646 1.654 0.963) 4.118 3.801 ( -1.204 -0.667 -6.346) 6.494 3.843 ( 0.275 0.913 -8.392) 8.446 4.017 ( -0.230 4.611 -4.936) 6.759 4.121 ( 0.406 -5.652 1.583) 5.884 5.588 ( 0.127 -5.945 3.308) 6.805 5.796 ( 8.691 -0.264 -0.095) 8.695 6.305 ( -8.536 -0.716 -11.517) 14.353 6.633 ( -0.500 10.539 -2.634) 10.875 6.895 ( -0.034 -6.780 2.366) 7.181 7.039 ( 0.403 -6.361 9.288) 11.265 7.256 ( 6.172 1.258 0.804) 6.350 8.068 ( -1.970 1.177 -5.412) 5.879 8.373 ( -0.505 -1.899 -4.224) 4.659 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 3.242 0.000 3.242) 4.585 1.282 ( 3.737 0.000 3.737) 5.285 1.393 ( -0.561 0.000 -0.561) 0.794 1.431 ( -0.108 0.000 -0.108) 0.152 1.584 ( -0.251 0.000 -0.251) 0.354 1.614 ( 1.844 -0.000 1.844) 2.607 1.955 ( -1.235 -0.000 -1.235) 1.747 1.986 ( -1.154 0.000 -1.154) 1.632 2.086 ( -1.803 0.000 -1.803) 2.550 2.178 ( -0.719 0.000 -0.719) 1.017 2.183 ( -0.973 -0.000 -0.973) 1.376 2.455 ( 7.937 -0.000 7.937) 11.225 2.704 ( 5.749 0.000 5.749) 8.131 2.973 ( 1.759 0.000 1.759) 2.487 3.012 ( 1.934 0.000 1.934) 2.734 3.470 ( -3.286 0.000 -3.286) 4.647 3.491 ( -2.719 0.000 -2.719) 3.845 3.767 ( -4.703 0.000 -4.703) 6.650 3.779 ( -3.643 0.000 -3.643) 5.152 4.022 ( 1.437 -0.000 1.437) 2.033 4.083 ( -1.643 0.000 -1.643) 2.324 5.588 ( 2.889 0.000 2.889) 4.085 5.715 ( 5.286 0.000 5.286) 7.475 6.283 ( -11.123 0.000 -11.123) 15.730 6.717 ( -1.597 0.000 -1.597) 2.258 6.817 ( -0.484 0.000 -0.484) 0.684 7.094 ( 6.751 0.000 6.751) 9.548 7.211 ( 5.221 0.000 5.221) 7.383 8.056 ( -4.184 0.000 -4.184) 5.917 8.335 ( -2.410 0.000 -2.410) 3.409 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 2.909 9.180) 9.630 1.217 ( -0.000 3.828 8.789) 9.587 1.432 ( 0.000 -1.367 -1.567) 2.079 1.461 ( 0.000 -0.550 -1.503) 1.600 1.498 ( -0.000 2.843 -2.184) 3.585 1.686 ( -0.000 -2.262 6.929) 7.289 1.753 ( -0.000 8.919 -0.584) 8.938 1.853 ( -0.000 5.085 0.596) 5.120 1.929 ( -0.000 7.031 1.995) 7.309 2.122 ( 0.000 -4.982 -3.322) 5.988 2.459 ( 0.000 -7.306 7.271) 10.308 2.530 ( -0.000 0.298 14.981) 14.984 2.810 ( -0.000 -4.127 5.225) 6.658 2.986 ( -0.000 0.717 1.541) 1.700 3.071 ( -0.000 1.867 -0.392) 1.908 3.366 ( -0.000 0.641 -0.006) 0.641 3.407 ( -0.000 2.478 1.337) 2.816 3.684 ( 0.000 0.562 -10.177) 10.192 3.728 ( 0.000 0.575 -8.384) 8.404 3.867 ( -0.000 8.185 -4.227) 9.212 4.225 ( 0.000 -5.205 2.037) 5.590 5.718 ( 0.000 -6.904 3.626) 7.798 5.854 ( 0.000 -0.024 -0.323) 0.323 6.087 ( 0.000 2.401 -11.645) 11.890 6.509 ( -0.000 6.458 -0.205) 6.461 7.037 ( 0.000 -9.780 3.781) 10.485 7.213 ( -0.000 -2.781 9.185) 9.597 7.283 ( -0.000 1.232 0.149) 1.241 7.935 ( 0.000 3.850 -8.585) 9.408 8.340 ( 0.000 -1.350 -3.919) 4.145 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 2.559 1.219 4.844) 5.612 1.344 ( -0.188 1.390 4.483) 4.697 1.397 ( 0.433 -1.316 -1.047) 1.736 1.429 ( 0.995 -0.233 -1.102) 1.503 1.529 ( -2.944 3.215 -1.756) 4.700 1.692 ( 2.696 -2.819 2.930) 4.878 1.859 ( -3.809 6.080 -0.561) 7.196 1.992 ( -1.339 5.703 -0.969) 5.938 2.000 ( -0.532 1.125 -2.947) 3.199 2.034 ( -1.890 4.086 1.015) 4.615 2.348 ( 0.396 -15.008 0.351) 15.017 2.646 ( 6.720 -0.036 7.330) 9.944 2.850 ( 3.519 -1.244 6.864) 7.813 3.004 ( 0.110 1.166 1.985) 2.305 3.043 ( 0.985 -0.939 -2.109) 2.510 3.400 ( -2.531 1.054 -0.746) 2.841 3.438 ( -0.209 -0.543 -1.379) 1.497 3.624 ( -3.224 4.114 -5.460) 7.559 3.675 ( -5.076 -0.013 -4.032) 6.483 3.949 ( 0.162 9.357 -0.868) 9.398 4.156 ( 1.274 -7.116 0.875) 7.282 5.700 ( 4.761 -2.922 3.696) 6.698 5.823 ( 2.721 -0.201 3.568) 4.492 6.025 ( -7.541 1.234 -10.046) 12.622 6.605 ( -1.390 8.203 -0.335) 8.327 6.913 ( -0.680 -12.308 0.128) 12.328 7.243 ( 8.168 1.452 2.208) 8.585 7.319 ( 0.298 -1.712 6.218) 6.457 7.920 ( -4.121 3.897 -5.300) 7.763 8.290 ( -0.887 -0.957 -2.019) 2.404 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 6.441 -1.883 -0.000) 6.710 1.320 ( 5.036 -4.030 -0.000) 6.450 1.398 ( -1.010 1.283 0.000) 1.633 1.436 ( -0.982 1.362 0.000) 1.679 1.572 ( -2.297 -1.599 0.000) 2.799 1.647 ( 3.557 -0.039 -0.000) 3.557 1.897 ( 0.394 -4.343 -0.000) 4.360 1.967 ( -1.381 5.173 0.000) 5.354 2.077 ( -2.586 -1.323 0.000) 2.905 2.146 ( 0.866 -16.025 -0.000) 16.048 2.191 ( -2.343 12.317 0.000) 12.538 2.540 ( 14.488 -0.529 -0.000) 14.498 2.805 ( 6.246 -2.706 -0.000) 6.807 3.009 ( 1.069 -0.991 -0.000) 1.458 3.066 ( -2.005 1.706 0.000) 2.633 3.387 ( 0.806 -1.082 -0.000) 1.349 3.427 ( -0.497 0.702 0.000) 0.860 3.699 ( -6.771 1.311 0.000) 6.897 3.744 ( -8.926 -0.570 0.000) 8.944 4.050 ( 1.115 8.669 0.000) 8.741 4.062 ( -0.201 -7.037 -0.000) 7.040 5.614 ( 7.060 0.701 -0.000) 7.095 5.859 ( 0.119 -0.478 -0.000) 0.493 6.083 ( -10.554 2.472 0.000) 10.840 6.702 ( -2.579 -1.066 0.000) 2.791 6.810 ( -0.675 -0.804 -0.000) 1.050 7.149 ( 12.483 2.419 -0.000) 12.715 7.325 ( 0.895 -2.108 -0.000) 2.290 7.987 ( -6.052 0.895 0.000) 6.118 8.302 ( -2.875 1.151 0.000) 3.097 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 0.369 0.000) 0.369 1.373 ( -0.000 1.001 0.000) 1.001 1.375 ( -0.000 0.530 -0.000) 0.530 1.426 ( -0.000 4.749 -0.000) 4.749 1.435 ( 0.000 -0.492 0.000) 0.492 1.742 ( -0.000 7.352 0.000) 7.352 1.778 ( 0.000 -2.766 0.000) 2.766 1.861 ( -0.000 6.752 0.000) 6.752 1.978 ( -0.000 4.208 0.000) 4.208 2.021 ( 0.000 -3.651 -0.000) 3.651 2.538 ( 0.000 -14.149 0.000) 14.149 2.749 ( -0.000 0.004 0.000) 0.004 2.956 ( 0.000 -2.031 0.000) 2.031 2.995 ( -0.000 0.744 0.000) 0.744 3.014 ( -0.000 0.936 0.000) 0.936 3.369 ( -0.000 1.159 0.000) 1.159 3.479 ( -0.000 7.967 -0.000) 7.967 3.479 ( 0.000 -3.641 0.000) 3.641 3.601 ( 0.000 -0.011 0.000) 0.011 3.821 ( -0.000 10.116 0.000) 10.116 4.251 ( 0.000 -5.489 0.000) 5.489 5.824 ( 0.000 -1.686 0.000) 1.686 5.850 ( -0.000 0.146 0.000) 0.146 5.884 ( 0.000 -0.932 -0.000) 0.932 6.507 ( -0.000 5.801 0.000) 5.801 7.067 ( 0.000 -12.743 0.000) 12.743 7.285 ( -0.000 1.519 0.000) 1.519 7.400 ( 0.000 -2.286 -0.000) 2.286 7.777 ( -0.000 7.053 0.000) 7.053 8.288 ( 0.000 -1.169 0.000) 1.169 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 8.27e-07 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 -0.251 0.000) 0.251 1.382 ( -0.000 0.251 0.000) 0.251 1.385 ( 0.000 -0.000 -0.000) 0.000 1.426 ( -0.000 -0.000 0.000) 0.000 1.509 ( 0.000 -0.000 -0.000) 0.000 1.715 ( -0.000 0.000 0.000) 0.000 1.900 ( 0.000 -5.874 -0.000) 5.874 1.900 ( -0.000 5.874 0.000) 5.874 2.055 ( -0.000 0.000 0.000) 0.000 2.157 ( 0.000 -15.694 0.000) 15.694 2.157 ( -0.000 15.694 0.000) 15.694 2.749 ( -0.000 -0.000 0.000) 0.000 2.921 ( -0.000 -0.000 0.000) 0.000 3.014 ( 0.000 -0.644 0.000) 0.644 3.014 ( -0.000 0.644 0.000) 0.644 3.410 ( 0.000 -2.220 0.000) 2.220 3.410 ( -0.000 2.220 0.000) 2.220 3.601 ( -0.000 -0.000 0.000) 0.000 3.602 ( -0.000 0.000 0.000) 0.000 4.065 ( 0.000 -9.350 0.000) 9.350 4.065 ( -0.000 9.350 0.000) 9.350 5.797 ( -0.000 -0.000 0.000) 0.000 5.861 ( 0.000 -0.785 -0.000) 0.785 5.861 ( -0.000 0.785 0.000) 0.785 6.674 ( 0.000 -0.000 0.000) 0.000 6.802 ( -0.000 0.000 0.000) 0.000 7.337 ( 0.000 -2.612 0.000) 2.612 7.337 ( -0.000 2.612 0.000) 2.612 7.881 ( -0.000 0.000 0.000) 0.000 8.263 ( -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 3/15360 10.0 130.063 130.063 130.063 0.000 -0.000 -0.000 3/15360 20.0 21.030 21.030 21.030 0.000 -0.000 -0.000 3/15360 30.0 8.928 8.928 8.928 0.000 -0.000 -0.000 3/15360 40.0 5.362 5.362 5.362 0.000 -0.000 -0.000 3/15360 50.0 3.759 3.759 3.759 0.000 -0.000 -0.000 3/15360 60.0 2.876 2.876 2.876 0.000 -0.000 -0.000 3/15360 70.0 2.329 2.329 2.329 0.000 -0.000 -0.000 3/15360 80.0 1.961 1.961 1.961 0.000 -0.000 -0.000 3/15360 90.0 1.698 1.698 1.698 0.000 -0.000 -0.000 3/15360 100.0 1.500 1.500 1.500 0.000 -0.000 -0.000 3/15360 110.0 1.346 1.346 1.346 0.000 -0.000 -0.000 3/15360 120.0 1.222 1.222 1.222 0.000 -0.000 -0.000 3/15360 130.0 1.120 1.120 1.120 0.000 -0.000 -0.000 3/15360 140.0 1.035 1.035 1.035 0.000 -0.000 -0.000 3/15360 150.0 0.962 0.962 0.962 0.000 -0.000 -0.000 3/15360 160.0 0.899 0.899 0.899 0.000 -0.000 -0.000 3/15360 170.0 0.845 0.845 0.845 0.000 -0.000 -0.000 3/15360 180.0 0.796 0.796 0.796 0.000 -0.000 -0.000 3/15360 190.0 0.754 0.754 0.754 0.000 -0.000 -0.000 3/15360 200.0 0.715 0.715 0.715 0.000 -0.000 -0.000 3/15360 210.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/15360 220.0 0.649 0.649 0.649 0.000 -0.000 -0.000 3/15360 230.0 0.621 0.621 0.621 0.000 -0.000 -0.000 3/15360 240.0 0.595 0.595 0.595 0.000 -0.000 -0.000 3/15360 250.0 0.571 0.571 0.571 0.000 -0.000 -0.000 3/15360 260.0 0.549 0.549 0.549 0.000 -0.000 -0.000 3/15360 270.0 0.529 0.529 0.529 0.000 -0.000 -0.000 3/15360 280.0 0.510 0.510 0.510 0.000 -0.000 -0.000 3/15360 290.0 0.492 0.492 0.492 0.000 -0.000 -0.000 3/15360 300.0 0.476 0.476 0.476 0.000 -0.000 -0.000 3/15360 310.0 0.460 0.460 0.460 0.000 -0.000 -0.000 3/15360 320.0 0.446 0.446 0.446 0.000 -0.000 -0.000 3/15360 330.0 0.432 0.432 0.432 0.000 -0.000 -0.000 3/15360 340.0 0.420 0.420 0.420 0.000 -0.000 -0.000 3/15360 350.0 0.408 0.408 0.408 0.000 -0.000 -0.000 3/15360 360.0 0.397 0.397 0.397 0.000 -0.000 -0.000 3/15360 370.0 0.386 0.386 0.386 0.000 -0.000 -0.000 3/15360 380.0 0.376 0.376 0.376 0.000 -0.000 -0.000 3/15360 390.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/15360 400.0 0.357 0.357 0.357 0.000 -0.000 -0.000 3/15360 410.0 0.348 0.348 0.348 0.000 -0.000 -0.000 3/15360 420.0 0.340 0.340 0.340 0.000 -0.000 -0.000 3/15360 430.0 0.332 0.332 0.332 0.000 -0.000 -0.000 3/15360 440.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/15360 450.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/15360 460.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/15360 470.0 0.304 0.304 0.304 0.000 -0.000 -0.000 3/15360 480.0 0.298 0.298 0.298 0.000 -0.000 -0.000 3/15360 490.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/15360 500.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/15360 510.0 0.280 0.280 0.280 0.000 -0.000 -0.000 3/15360 520.0 0.275 0.275 0.275 0.000 -0.000 -0.000 3/15360 530.0 0.270 0.270 0.270 0.000 -0.000 -0.000 3/15360 540.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/15360 550.0 0.260 0.260 0.260 0.000 -0.000 -0.000 3/15360 560.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/15360 570.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/15360 580.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/15360 590.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/15360 600.0 0.239 0.239 0.239 0.000 -0.000 -0.000 3/15360 610.0 0.235 0.235 0.235 0.000 -0.000 -0.000 3/15360 620.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/15360 630.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/15360 640.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/15360 650.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/15360 660.0 0.217 0.217 0.217 0.000 -0.000 -0.000 3/15360 670.0 0.214 0.214 0.214 0.000 -0.000 -0.000 3/15360 680.0 0.211 0.211 0.211 0.000 -0.000 -0.000 3/15360 690.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/15360 700.0 0.205 0.205 0.205 0.000 -0.000 -0.000 3/15360 710.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/15360 720.0 0.199 0.199 0.199 0.000 -0.000 -0.000 3/15360 730.0 0.196 0.196 0.196 0.000 -0.000 -0.000 3/15360 740.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/15360 750.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/15360 760.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/15360 770.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/15360 780.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/15360 790.0 0.181 0.181 0.181 0.000 -0.000 -0.000 3/15360 800.0 0.179 0.179 0.179 0.000 -0.000 -0.000 3/15360 810.0 0.177 0.177 0.177 0.000 -0.000 -0.000 3/15360 820.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/15360 830.0 0.173 0.173 0.173 0.000 -0.000 -0.000 3/15360 840.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/15360 850.0 0.169 0.169 0.169 0.000 -0.000 -0.000 3/15360 860.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/15360 870.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/15360 880.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/15360 890.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/15360 900.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/15360 910.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/15360 920.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/15360 930.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/15360 940.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/15360 950.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/15360 960.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/15360 970.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/15360 980.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/15360 990.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/15360 1000.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:55:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|