----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:51:19]------------------------- 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 4.494960920000000 4.494960920000000 b 4.494960920000000 0.000000000000000 4.494960920000000 c 4.494960920000000 4.494960920000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 *5 F 0.21311442576068 0.78688557423932 0.78688557423932 18.998 6 F 0.21311442576068 0.21311442576068 0.78688557423932 18.998 7 F 0.78688557423932 0.78688557423932 0.21311442576068 18.998 8 F 0.21311442576068 0.78688557423932 0.21311442576068 18.998 9 F 0.78688557423932 0.21311442576068 0.78688557423932 18.998 10 F 0.78688557423932 0.21311442576068 0.21311442576068 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.989921839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.989921839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.989921839999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.78688557423932 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.71311442576068 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.78688557423932 18.998 > 7 20 F 0.50000000000000 0.71311442576068 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.28688557423932 0.00000000000000 18.998 > 9 22 F 0.21311442576068 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.78688557423932 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.21311442576068 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.28688557423932 18.998 > 7 26 F 0.50000000000000 0.21311442576068 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.78688557423932 0.50000000000000 18.998 > 9 28 F 0.21311442576068 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.28688557423932 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.21311442576068 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.28688557423932 18.998 > 7 32 F 0.00000000000000 0.71311442576068 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.28688557423932 0.50000000000000 18.998 > 9 34 F 0.71311442576068 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.28688557423932 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.71311442576068 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.78688557423932 18.998 > 7 38 F 0.00000000000000 0.21311442576068 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.78688557423932 0.00000000000000 18.998 > 9 40 F 0.71311442576068 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.989921839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.989921839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.989921839999999 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 *9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 3 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.78688557423932 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.71311442576068 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.78688557423932 18.998 > 7 20 F 0.50000000000000 0.71311442576068 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.28688557423932 0.00000000000000 18.998 > 9 22 F 0.21311442576068 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.78688557423932 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.21311442576068 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.28688557423932 18.998 > 7 26 F 0.50000000000000 0.21311442576068 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.78688557423932 0.50000000000000 18.998 > 9 28 F 0.21311442576068 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.28688557423932 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.21311442576068 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.28688557423932 18.998 > 7 32 F 0.00000000000000 0.71311442576068 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.28688557423932 0.50000000000000 18.998 > 9 34 F 0.71311442576068 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.28688557423932 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.71311442576068 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.78688557423932 18.998 > 7 38 F 0.00000000000000 0.21311442576068 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.78688557423932 0.00000000000000 18.998 > 9 40 F 0.71311442576068 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 -------------------------- Born effective charges -------------------------- 1 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 2 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 3 K 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 4 Ga 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 5 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 6 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 7 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 8 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 9 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 10 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 ---------------------------------------------------------------------------- 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: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:51:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:21]------------------------- 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 4.494960920000000 4.494960920000000 b 4.494960920000000 0.000000000000000 4.494960920000000 c 4.494960920000000 4.494960920000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.21311442576068 0.78688557423932 0.78688557423932 18.998 6 F 0.21311442576068 0.21311442576068 0.78688557423932 18.998 7 F 0.78688557423932 0.78688557423932 0.21311442576068 18.998 8 F 0.21311442576068 0.78688557423932 0.21311442576068 18.998 9 F 0.78688557423932 0.21311442576068 0.78688557423932 18.998 10 F 0.78688557423932 0.21311442576068 0.21311442576068 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.989921839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.989921839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.989921839999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.78688557423932 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.71311442576068 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.78688557423932 18.998 > 19 20 F 0.50000000000000 0.71311442576068 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.28688557423932 0.00000000000000 18.998 > 21 22 F 0.21311442576068 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.78688557423932 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.21311442576068 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.28688557423932 18.998 > 19 26 F 0.50000000000000 0.21311442576068 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.78688557423932 0.50000000000000 18.998 > 21 28 F 0.21311442576068 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.28688557423932 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.21311442576068 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.28688557423932 18.998 > 19 32 F 0.00000000000000 0.71311442576068 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.28688557423932 0.50000000000000 18.998 > 21 34 F 0.71311442576068 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.28688557423932 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.71311442576068 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.78688557423932 18.998 > 19 38 F 0.00000000000000 0.21311442576068 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.78688557423932 0.00000000000000 18.998 > 21 40 F 0.71311442576068 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 -------------------------- Born effective charges -------------------------- 1 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 2 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 3 K 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 4 Ga 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 5 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 6 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 7 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 8 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 9 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 10 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: -0.00000248 (xzy) -0.00000248 (xzy) -0.00000248 (xyz) 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 2026-01-09 04:51:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:51:23]------------------------- 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 4.494960920000000 4.494960920000000 b 4.494960920000000 0.000000000000000 4.494960920000000 c 4.494960920000000 4.494960920000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 2 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 3 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.21311442576068 0.78688557423932 0.78688557423932 18.998 6 F 0.21311442576068 0.21311442576068 0.78688557423932 18.998 7 F 0.78688557423932 0.78688557423932 0.21311442576068 18.998 8 F 0.21311442576068 0.78688557423932 0.21311442576068 18.998 9 F 0.78688557423932 0.21311442576068 0.78688557423932 18.998 10 F 0.78688557423932 0.21311442576068 0.21311442576068 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.989921839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.989921839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.989921839999999 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 2 9 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 9 10 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 11 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 12 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 9 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.78688557423932 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.71311442576068 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.78688557423932 18.998 > 19 20 F 0.50000000000000 0.71311442576068 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.28688557423932 0.00000000000000 18.998 > 21 22 F 0.21311442576068 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.78688557423932 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.21311442576068 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.28688557423932 18.998 > 19 26 F 0.50000000000000 0.21311442576068 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.78688557423932 0.50000000000000 18.998 > 21 28 F 0.21311442576068 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.28688557423932 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.21311442576068 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.28688557423932 18.998 > 19 32 F 0.00000000000000 0.71311442576068 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.28688557423932 0.50000000000000 18.998 > 21 34 F 0.71311442576068 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.28688557423932 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.71311442576068 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.78688557423932 18.998 > 19 38 F 0.00000000000000 0.21311442576068 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.78688557423932 0.00000000000000 18.998 > 21 40 F 0.71311442576068 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 0.0000000 0.0000000 0.0000000 2.3164000 -------------------------- Born effective charges -------------------------- 1 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 2 Cs 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 0.0000000 0.0000000 0.0000000 1.3407953 3 K 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 0.0000000 0.0000000 0.0000000 1.2764689 4 Ga 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 0.0000000 0.0000000 0.0000000 2.8864646 5 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 6 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 7 F -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 8 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 9 F -0.9960641 0.0000000 0.0000000 0.0000000 -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 10 F -1.4301340 0.0000000 0.0000000 0.0000000 -0.9960641 0.0000000 0.0000000 0.0000000 -0.9960641 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000248 (xzy) -0.00000248 (xzy) -0.00000248 (xyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.73, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 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 1.702 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 10.798 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 13.621 ( 0.000 0.000 0.000) 0.000 15.363 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -12.312 12.312 12.312) 21.325 0.423 ( -12.312 12.312 12.312) 21.325 0.664 ( -19.179 19.179 19.179) 33.219 1.746 ( -2.507 2.507 2.507) 4.341 1.750 ( -2.790 2.790 2.790) 4.832 1.750 ( -2.790 2.790 2.790) 4.832 1.816 ( 0.822 -0.822 -0.822) 1.424 1.822 ( 0.561 -0.561 -0.561) 0.971 1.822 ( 0.561 -0.561 -0.561) 0.971 2.311 ( -2.021 2.021 2.021) 3.501 2.311 ( -2.021 2.021 2.021) 3.501 2.930 ( -0.150 0.150 0.150) 0.261 4.747 ( 0.095 -0.095 -0.095) 0.164 4.765 ( -0.931 0.931 0.931) 1.612 4.765 ( -0.931 0.931 0.931) 1.612 4.944 ( 0.737 -0.737 -0.737) 1.276 4.944 ( 0.737 -0.737 -0.737) 1.276 5.797 ( 3.996 -3.996 -3.996) 6.922 7.287 ( 0.131 -0.131 -0.131) 0.226 7.287 ( 0.131 -0.131 -0.131) 0.226 7.357 ( -3.866 3.866 3.866) 6.696 7.959 ( 0.837 -0.837 -0.837) 1.450 7.959 ( 0.837 -0.837 -0.837) 1.450 8.877 ( 0.185 -0.185 -0.185) 0.321 10.826 ( -1.636 1.636 1.636) 2.834 10.826 ( -1.636 1.636 1.636) 2.834 13.605 ( 0.930 -0.930 -0.930) 1.610 13.605 ( 0.930 -0.930 -0.930) 1.610 14.867 ( 0.679 -0.679 -0.679) 1.176 15.363 ( 0.012 -0.012 -0.012) 0.020 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -10.651 10.651 10.651) 18.449 0.809 ( -10.651 10.651 10.651) 18.449 1.250 ( -15.370 15.370 15.370) 26.622 1.783 ( 1.011 -1.011 -1.011) 1.750 1.793 ( 1.153 -1.153 -1.153) 1.997 1.793 ( 1.153 -1.153 -1.153) 1.997 1.856 ( -3.867 3.867 3.867) 6.698 1.875 ( -4.344 4.344 4.344) 7.524 1.875 ( -4.344 4.344 4.344) 7.524 2.410 ( -3.809 3.809 3.809) 6.597 2.410 ( -3.809 3.809 3.809) 6.597 2.956 ( -1.862 1.862 1.862) 3.225 4.743 ( 0.174 -0.174 -0.174) 0.302 4.804 ( -1.271 1.271 1.271) 2.201 4.804 ( -1.271 1.271 1.271) 2.201 4.905 ( 1.550 -1.550 -1.550) 2.684 4.905 ( 1.550 -1.550 -1.550) 2.684 5.612 ( 6.871 -6.871 -6.871) 11.900 7.282 ( 0.195 -0.195 -0.195) 0.337 7.282 ( 0.195 -0.195 -0.195) 0.337 7.528 ( -6.030 6.030 6.030) 10.444 7.924 ( 1.148 -1.148 -1.148) 1.988 7.924 ( 1.148 -1.148 -1.148) 1.988 8.866 ( 0.520 -0.520 -0.520) 0.901 10.900 ( -2.653 2.653 2.653) 4.594 10.900 ( -2.653 2.653 2.653) 4.594 13.562 ( 1.575 -1.575 -1.575) 2.728 13.562 ( 1.575 -1.575 -1.575) 2.728 14.836 ( 1.114 -1.114 -1.114) 1.930 15.362 ( 0.031 -0.031 -0.031) 0.053 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -8.237 8.237 8.237) 14.268 1.126 ( -8.237 8.237 8.237) 14.268 1.647 ( -7.873 7.873 7.873) 13.637 1.743 ( 1.825 -1.825 -1.825) 3.161 1.743 ( 1.825 -1.825 -1.825) 3.161 1.761 ( 0.089 -0.089 -0.089) 0.154 1.986 ( -3.680 3.680 3.680) 6.374 2.020 ( -4.099 4.099 4.099) 7.100 2.020 ( -4.099 4.099 4.099) 7.100 2.557 ( -4.766 4.766 4.766) 8.254 2.557 ( -4.766 4.766 4.766) 8.254 3.082 ( -5.892 5.892 5.892) 10.205 4.736 ( 0.202 -0.202 -0.202) 0.351 4.814 ( 1.702 -1.702 -1.702) 2.947 4.814 ( 1.702 -1.702 -1.702) 2.947 4.872 ( -0.498 0.498 0.498) 0.863 4.872 ( -0.498 0.498 0.498) 0.863 5.354 ( 8.295 -8.295 -8.295) 14.368 7.276 ( 0.103 -0.103 -0.103) 0.178 7.276 ( 0.103 -0.103 -0.103) 0.178 7.737 ( -6.139 6.139 6.139) 10.633 7.888 ( 0.950 -0.950 -0.950) 1.646 7.888 ( 0.950 -0.950 -0.950) 1.646 8.841 ( 0.956 -0.956 -0.956) 1.656 10.992 ( -2.684 2.684 2.684) 4.648 10.992 ( -2.684 2.684 2.684) 4.648 13.506 ( 1.675 -1.675 -1.675) 2.902 13.506 ( 1.675 -1.675 -1.675) 2.902 14.798 ( 1.134 -1.134 -1.134) 1.965 15.361 ( 0.046 -0.046 -0.046) 0.080 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -5.630 5.630 5.630) 9.751 1.358 ( -5.630 5.630 5.630) 9.751 1.671 ( 2.493 -2.493 -2.493) 4.318 1.671 ( 2.493 -2.493 -2.493) 4.318 1.753 ( -0.779 0.779 0.779) 1.349 1.811 ( -1.462 1.462 1.462) 2.532 2.087 ( -2.199 2.199 2.199) 3.808 2.132 ( -2.383 2.383 2.383) 4.128 2.132 ( -2.383 2.383 2.383) 4.128 2.704 ( -3.616 3.616 3.616) 6.262 2.704 ( -3.616 3.616 3.616) 6.262 3.318 ( -7.062 7.062 7.062) 12.232 4.730 ( 0.140 -0.140 -0.140) 0.243 4.739 ( 2.069 -2.069 -2.069) 3.584 4.739 ( 2.069 -2.069 -2.069) 3.584 4.899 ( -0.707 0.707 0.707) 1.225 4.899 ( -0.707 0.707 0.707) 1.225 5.089 ( 6.882 -6.882 -6.882) 11.920 7.275 ( -0.021 0.021 0.021) 0.036 7.275 ( -0.021 0.021 0.021) 0.036 7.864 ( 0.520 -0.520 -0.520) 0.901 7.864 ( 0.520 -0.520 -0.520) 0.901 7.914 ( -4.084 4.084 4.084) 7.073 8.807 ( 0.986 -0.986 -0.986) 1.709 11.068 ( -1.687 1.687 1.687) 2.922 11.068 ( -1.687 1.687 1.687) 2.922 13.458 ( 1.093 -1.093 -1.093) 1.894 13.458 ( 1.093 -1.093 -1.093) 1.894 14.766 ( 0.711 -0.711 -0.711) 1.232 15.359 ( 0.037 -0.037 -0.037) 0.063 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -0.000 0.000 0.000) 0.000 1.476 ( -0.000 0.000 0.000) 0.000 1.604 ( -0.000 0.000 0.000) 0.000 1.604 ( -0.000 0.000 0.000) 0.000 1.773 ( -0.000 0.000 0.000) 0.000 1.824 ( -0.000 0.000 0.000) 0.000 2.125 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.769 ( -0.000 0.000 0.000) 0.000 2.769 ( -0.000 0.000 0.000) 0.000 3.456 ( 0.000 -0.000 -0.000) 0.000 4.701 ( -0.000 0.000 0.000) 0.000 4.701 ( -0.000 0.000 0.000) 0.000 4.728 ( -0.000 0.000 0.000) 0.000 4.911 ( -0.000 0.000 0.000) 0.000 4.911 ( -0.000 0.000 0.000) 0.000 4.959 ( -0.000 0.000 0.000) 0.000 7.276 ( -0.000 0.000 0.000) 0.000 7.276 ( -0.000 0.000 0.000) 0.000 7.855 ( -0.000 0.000 0.000) 0.000 7.855 ( -0.000 0.000 0.000) 0.000 7.986 ( -0.000 0.000 0.000) 0.000 8.788 ( -0.000 0.000 0.000) 0.000 11.097 ( -0.000 0.000 0.000) 0.000 11.097 ( -0.000 0.000 0.000) 0.000 13.439 ( -0.000 0.000 0.000) 0.000 13.439 ( -0.000 0.000 0.000) 0.000 14.753 ( -0.000 0.000 0.000) 0.000 15.359 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 -0.000 16.670) 16.670 0.375 ( 0.000 -0.000 16.670) 16.670 0.859 ( 0.000 -0.000 34.841) 34.841 1.723 ( 0.000 -0.000 1.811) 1.811 1.781 ( 0.000 -0.000 5.973) 5.973 1.781 ( 0.000 -0.000 5.973) 5.973 1.798 ( -0.000 0.000 -2.913) 2.913 1.828 ( 0.000 -0.000 0.402) 0.402 1.828 ( 0.000 -0.000 0.402) 0.402 2.260 ( -0.000 0.000 -1.566) 1.566 2.260 ( -0.000 0.000 -1.566) 1.566 3.085 ( 0.000 -0.000 13.498) 13.498 4.759 ( 0.000 -0.000 0.858) 0.858 4.759 ( 0.000 -0.000 0.858) 0.858 4.772 ( 0.000 -0.000 1.981) 1.981 4.958 ( 0.000 -0.000 0.222) 0.222 4.958 ( 0.000 -0.000 0.222) 0.222 5.671 ( -0.000 0.000 -16.820) 16.820 7.275 ( -0.000 0.000 -1.324) 1.324 7.275 ( -0.000 0.000 -1.324) 1.324 7.352 ( 0.000 -0.000 5.404) 5.404 7.989 ( 0.000 -0.000 1.318) 1.318 7.989 ( 0.000 -0.000 1.318) 1.318 8.885 ( 0.000 -0.000 0.634) 0.634 10.795 ( -0.000 0.000 -0.275) 0.275 10.908 ( 0.000 -0.000 9.458) 9.458 13.619 ( -0.000 0.000 -0.106) 0.106 13.619 ( -0.000 0.000 -0.106) 0.106 14.804 ( -0.000 0.000 -6.626) 6.626 15.362 ( -0.000 0.000 -0.166) 0.166 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -8.899 8.899 13.207) 18.243 0.712 ( -11.048 11.048 12.488) 20.001 1.269 ( -5.091 5.091 26.484) 27.445 1.755 ( 0.250 -0.250 -4.060) 4.075 1.786 ( -3.310 3.310 2.277) 5.206 1.805 ( 0.464 -0.464 -0.732) 0.983 1.807 ( 0.331 -0.331 -0.565) 0.734 1.895 ( -1.281 1.281 8.517) 8.708 1.897 ( -1.474 1.474 8.593) 8.842 2.279 ( -3.596 3.596 -2.142) 5.519 2.315 ( -6.150 6.150 -2.840) 9.149 3.171 ( 6.550 -6.550 18.306) 20.517 4.758 ( 0.734 -0.734 1.013) 1.451 4.781 ( -0.937 0.937 1.042) 1.685 4.813 ( -0.965 0.965 2.694) 3.020 4.921 ( 2.558 -2.558 -1.040) 3.764 4.947 ( 1.351 -1.351 0.237) 1.925 5.502 ( -2.502 2.502 -20.142) 20.450 7.260 ( -0.252 0.252 -1.790) 1.825 7.301 ( -2.234 2.234 -1.409) 3.459 7.427 ( -1.896 1.896 5.027) 5.698 7.983 ( 1.956 -1.956 3.567) 4.514 7.988 ( 1.607 -1.607 1.789) 2.892 8.884 ( 0.970 -0.970 1.098) 1.757 10.820 ( -2.538 2.538 -0.369) 3.609 11.009 ( 1.620 -1.620 12.157) 12.371 13.584 ( 2.397 -2.397 -0.318) 3.405 13.602 ( 1.361 -1.361 -0.141) 1.930 14.755 ( -2.764 2.764 -8.849) 9.674 15.359 ( -0.052 0.052 -0.417) 0.423 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -8.948 8.948 9.954) 16.100 1.062 ( -8.759 8.759 9.755) 15.767 1.625 ( -4.713 4.713 14.558) 16.011 1.703 ( -0.198 0.198 -4.136) 4.145 1.771 ( 1.462 -1.462 -1.184) 2.382 1.790 ( 0.772 -0.772 0.217) 1.114 1.908 ( -4.929 4.929 2.190) 7.306 2.026 ( -1.699 1.699 8.120) 8.468 2.035 ( -1.916 1.916 8.257) 8.690 2.373 ( -6.960 6.960 -2.051) 10.055 2.458 ( -9.106 9.106 -1.684) 12.988 3.233 ( 5.488 -5.488 16.926) 18.620 4.751 ( 0.831 -0.831 0.918) 1.491 4.803 ( 0.623 -0.623 -1.115) 1.421 4.851 ( 0.390 -0.390 -1.842) 1.922 4.862 ( -0.267 0.267 2.703) 2.729 4.903 ( 2.367 -2.367 0.006) 3.348 5.321 ( 0.666 -0.666 -15.918) 15.946 7.249 ( -0.624 0.624 -1.822) 2.025 7.316 ( 0.349 -0.349 0.622) 0.794 7.536 ( -5.431 5.431 -1.620) 7.850 7.962 ( 2.526 -2.526 1.952) 4.071 8.012 ( 1.378 -1.378 8.905) 9.116 8.865 ( 1.712 -1.712 0.855) 2.567 10.893 ( -4.154 4.154 -0.387) 5.887 11.102 ( 2.233 -2.233 11.850) 12.264 13.524 ( 2.397 -2.397 -0.395) 3.413 13.559 ( 2.296 -2.296 -0.144) 3.250 14.719 ( -2.955 2.955 -9.096) 10.010 15.355 ( -0.151 0.151 -0.682) 0.715 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -6.638 6.638 7.024) 11.724 1.316 ( -5.805 5.805 6.945) 10.753 1.634 ( 0.419 -0.419 -5.449) 5.481 1.712 ( 2.449 -2.449 -1.543) 3.791 1.783 ( -0.094 0.094 1.023) 1.031 1.813 ( -0.512 0.512 5.881) 5.925 2.035 ( -4.313 4.313 1.495) 6.280 2.133 ( -0.778 0.778 5.603) 5.710 2.147 ( -0.869 0.869 5.766) 5.895 2.534 ( -8.560 8.560 -1.015) 12.148 2.673 ( -8.191 8.191 3.151) 12.005 3.294 ( 0.347 -0.347 5.238) 5.261 4.741 ( 0.929 -0.929 0.512) 1.410 4.742 ( 1.306 -1.306 -1.565) 2.421 4.819 ( 3.756 -3.756 0.448) 5.331 4.867 ( -1.255 1.255 -0.581) 1.868 4.907 ( -0.283 0.283 1.539) 1.590 5.130 ( 3.815 -3.815 -8.415) 9.995 7.248 ( -0.980 0.980 -1.418) 1.983 7.307 ( 1.104 -1.104 0.981) 1.844 7.615 ( -5.891 5.891 -6.694) 10.687 7.923 ( 2.640 -2.640 1.628) 4.073 8.111 ( 1.461 -1.461 13.354) 13.513 8.828 ( 1.995 -1.995 0.042) 2.821 10.986 ( -4.266 4.266 -0.302) 6.041 11.163 ( 2.957 -2.957 9.100) 10.015 13.478 ( 1.759 -1.759 0.837) 2.625 13.503 ( 2.424 -2.424 -0.108) 3.429 14.687 ( -3.075 3.075 -8.503) 9.551 15.351 ( -0.277 0.277 -0.850) 0.936 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -3.601 3.601 4.071) 6.519 1.472 ( -2.079 2.079 2.879) 4.114 1.558 ( -0.214 0.214 -5.135) 5.144 1.631 ( 2.840 -2.840 -1.717) 4.368 1.806 ( -0.643 0.643 1.452) 1.713 1.835 ( 1.906 -1.906 2.389) 3.602 2.120 ( -1.868 1.868 0.854) 2.776 2.178 ( 0.536 -0.536 2.015) 2.152 2.195 ( 0.753 -0.753 2.467) 2.687 2.699 ( -6.034 6.034 -0.066) 8.534 2.796 ( 0.999 -0.999 0.955) 1.705 3.341 ( -5.696 5.696 -7.072) 10.719 4.711 ( 1.520 -1.520 -0.802) 2.294 4.737 ( 0.730 -0.730 3.996) 4.127 4.764 ( 1.941 -1.941 1.850) 3.311 4.866 ( -0.699 0.699 -2.869) 3.035 4.917 ( 0.342 -0.342 0.320) 0.579 5.008 ( 2.248 -2.248 0.454) 3.212 7.259 ( -1.020 1.020 -0.845) 1.671 7.293 ( 0.919 -0.919 0.676) 1.465 7.654 ( -5.255 5.255 -8.458) 11.260 7.884 ( 2.060 -2.060 0.898) 3.048 8.207 ( 4.280 -4.280 13.869) 15.132 8.789 ( 0.839 -0.839 -0.594) 1.326 11.064 ( -2.767 2.767 -0.141) 3.916 11.167 ( 3.723 -3.723 4.993) 7.256 13.456 ( 1.554 -1.554 -0.044) 2.198 13.469 ( 1.029 -1.029 3.116) 3.439 14.671 ( -3.517 3.517 -7.514) 9.011 15.349 ( -0.392 0.392 -0.837) 1.004 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 4.482 -4.482 -6.280) 8.923 1.452 ( 4.972 -4.972 -1.644) 7.220 1.611 ( -3.507 3.507 0.138) 4.961 1.626 ( -2.601 2.601 1.455) 3.955 1.806 ( 1.343 -1.343 0.709) 2.027 1.832 ( 1.270 -1.270 2.392) 2.992 2.123 ( 2.203 -2.203 -0.144) 3.119 2.164 ( 1.224 -1.224 -0.691) 1.863 2.169 ( 2.591 -2.591 -0.352) 3.681 2.660 ( 4.491 -4.491 -10.996) 12.698 2.772 ( -0.076 0.076 0.196) 0.224 3.350 ( 0.146 -0.146 -4.667) 4.672 4.690 ( -0.755 0.755 -0.491) 1.175 4.758 ( 0.877 -0.877 2.092) 2.431 4.772 ( -0.161 0.161 4.574) 4.580 4.885 ( -1.792 1.792 -0.432) 2.571 4.900 ( 0.795 -0.795 -1.011) 1.512 5.033 ( -2.476 2.476 3.606) 5.026 7.272 ( -0.705 0.705 -0.280) 1.036 7.284 ( 0.647 -0.647 0.988) 1.347 7.659 ( -4.150 4.150 -9.899) 11.508 7.855 ( 0.932 -0.932 0.052) 1.318 8.211 ( 8.197 -8.197 12.089) 16.748 8.789 ( -1.144 1.144 -0.055) 1.619 11.097 ( -0.156 0.156 0.024) 0.221 11.112 ( 4.167 -4.167 1.192) 6.012 13.439 ( -0.054 0.054 0.018) 0.079 13.499 ( 0.518 -0.518 5.112) 5.165 14.678 ( -4.055 4.055 -6.278) 8.504 15.350 ( -0.441 0.441 -0.648) 0.899 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 7.389 -7.389 -9.083) 13.845 1.276 ( 8.216 -8.216 -2.793) 11.949 1.675 ( -2.493 2.493 -0.725) 3.599 1.702 ( -2.583 2.583 0.984) 3.783 1.763 ( 4.808 -4.808 -2.292) 7.176 1.804 ( 1.660 -1.660 2.954) 3.773 2.034 ( 4.168 -4.168 -2.078) 6.250 2.076 ( 4.465 -4.465 -1.843) 6.578 2.102 ( 3.662 -3.662 -0.909) 5.259 2.427 ( 2.092 -2.092 -14.749) 15.043 2.712 ( 5.239 -5.239 0.311) 7.416 3.237 ( 6.971 -6.971 0.845) 9.895 4.724 ( -1.867 1.867 -0.138) 2.643 4.773 ( -0.517 0.517 1.909) 2.044 4.855 ( -1.086 1.086 6.109) 6.299 4.864 ( 0.833 -0.833 -1.856) 2.198 4.891 ( 0.663 -0.663 -0.286) 0.980 5.191 ( -8.914 8.914 0.599) 12.620 7.283 ( -0.343 0.343 0.196) 0.524 7.289 ( 0.587 -0.587 2.398) 2.538 7.608 ( -1.832 1.832 -11.459) 11.748 7.847 ( -0.477 0.477 -0.539) 0.863 8.139 ( 8.575 -8.575 10.054) 15.753 8.825 ( -1.508 1.508 0.453) 2.181 11.019 ( 4.069 -4.069 -0.928) 5.829 11.071 ( 2.495 -2.495 0.118) 3.531 13.459 ( -1.649 1.649 0.050) 2.332 13.551 ( 0.293 -0.293 5.524) 5.539 14.710 ( -4.291 4.291 -4.807) 7.742 15.354 ( -0.385 0.385 -0.375) 0.661 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 10.221 -10.221 -10.211) 17.698 1.029 ( 11.310 -11.310 -2.400) 16.174 1.503 ( 14.171 -14.171 -3.711) 20.382 1.733 ( -2.508 2.508 -0.605) 3.598 1.760 ( -1.988 1.988 0.326) 2.830 1.813 ( 0.219 -0.219 1.612) 1.641 1.909 ( 4.659 -4.659 -2.077) 6.909 1.940 ( 5.464 -5.464 -1.930) 7.964 1.986 ( 5.651 -5.651 -0.669) 8.020 2.278 ( -0.673 0.673 -9.110) 9.160 2.572 ( 7.134 -7.134 0.367) 10.095 3.104 ( 6.652 -6.652 3.498) 10.037 4.748 ( -0.217 0.217 0.673) 0.740 4.797 ( 0.461 -0.461 -0.897) 1.109 4.852 ( 2.214 -2.214 0.139) 3.134 4.854 ( -2.140 2.140 -0.259) 3.038 4.935 ( -0.362 0.362 3.953) 3.986 5.415 ( -11.260 11.260 -1.589) 16.003 7.291 ( -0.089 0.089 0.348) 0.370 7.310 ( 0.959 -0.959 4.416) 4.620 7.489 ( 1.137 -1.137 -10.576) 10.698 7.866 ( -1.756 1.756 -0.546) 2.543 8.072 ( 5.632 -5.632 6.361) 10.193 8.857 ( -0.938 0.938 0.333) 1.368 10.922 ( 3.431 -3.431 -1.061) 4.966 10.996 ( 4.092 -4.092 0.104) 5.789 13.507 ( -2.485 2.485 0.041) 3.514 13.600 ( 0.184 -0.184 3.783) 3.792 14.759 ( -3.883 3.883 -2.866) 6.194 15.358 ( -0.248 0.248 -0.133) 0.375 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 12.067 -12.067 0.000) 17.065 0.726 ( 14.382 -14.382 0.000) 20.339 1.078 ( 21.014 -21.014 0.000) 29.719 1.778 ( -1.284 1.284 -0.000) 1.816 1.790 ( 1.638 -1.638 0.000) 2.317 1.806 ( 0.912 -0.912 0.000) 1.289 1.816 ( 3.826 -3.826 0.000) 5.411 1.823 ( -0.212 0.212 -0.000) 0.300 1.851 ( 5.722 -5.722 0.000) 8.092 2.247 ( -1.108 1.108 -0.000) 1.567 2.423 ( 6.089 -6.089 0.000) 8.612 3.012 ( 3.973 -3.973 0.000) 5.618 4.754 ( 0.127 -0.127 0.000) 0.180 4.768 ( 0.851 -0.851 0.000) 1.203 4.802 ( 2.129 -2.129 0.000) 3.011 4.908 ( -2.165 2.165 -0.000) 3.062 4.959 ( 0.083 -0.083 0.000) 0.117 5.640 ( -9.416 9.416 -0.000) 13.316 7.294 ( 0.093 -0.093 0.000) 0.131 7.331 ( 1.479 -1.479 0.000) 2.091 7.361 ( 2.334 -2.334 0.000) 3.301 7.910 ( -2.296 2.296 -0.000) 3.247 8.020 ( 2.642 -2.642 0.000) 3.736 8.874 ( -0.403 0.403 -0.000) 0.570 10.850 ( 2.361 -2.361 0.000) 3.339 10.903 ( 4.083 -4.083 0.000) 5.775 13.563 ( -2.323 2.323 -0.000) 3.285 13.620 ( 0.031 -0.031 0.000) 0.044 14.817 ( -2.758 2.758 -0.000) 3.901 15.361 ( -0.102 0.102 -0.000) 0.145 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 -0.000 15.652) 15.652 0.736 ( 0.000 -0.000 15.652) 15.652 1.506 ( 0.000 -0.000 23.355) 23.355 1.707 ( -0.000 0.000 -5.051) 5.051 1.777 ( 0.000 -0.000 2.841) 2.841 1.801 ( -0.000 0.000 -0.912) 0.912 1.801 ( -0.000 0.000 -0.912) 0.912 1.984 ( 0.000 -0.000 9.490) 9.490 1.984 ( 0.000 -0.000 9.490) 9.490 2.210 ( -0.000 0.000 -2.699) 2.699 2.210 ( -0.000 0.000 -2.699) 2.699 3.462 ( 0.000 -0.000 17.415) 17.415 4.785 ( 0.000 -0.000 1.486) 1.486 4.785 ( 0.000 -0.000 1.486) 1.486 4.831 ( 0.000 -0.000 3.158) 3.158 4.968 ( 0.000 -0.000 0.672) 0.672 4.968 ( 0.000 -0.000 0.672) 0.672 5.183 ( -0.000 0.000 -24.582) 24.582 7.233 ( -0.000 0.000 -2.287) 2.287 7.233 ( -0.000 0.000 -2.287) 2.287 7.514 ( 0.000 -0.000 8.639) 8.639 8.028 ( 0.000 -0.000 2.043) 2.043 8.028 ( 0.000 -0.000 2.043) 2.043 8.922 ( 0.000 -0.000 3.052) 3.052 10.786 ( -0.000 0.000 -0.446) 0.446 11.190 ( 0.000 -0.000 15.158) 15.158 13.616 ( -0.000 0.000 -0.170) 0.170 13.616 ( -0.000 0.000 -0.170) 0.170 14.592 ( -0.000 0.000 -12.209) 12.209 15.351 ( -0.000 0.000 -0.876) 0.876 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -5.375 5.375 13.256) 15.280 0.996 ( -7.050 7.050 12.586) 16.056 1.646 ( 0.171 -0.171 -5.458) 5.463 1.746 ( -0.713 0.713 15.188) 15.221 1.782 ( 0.711 -0.711 -1.038) 1.445 1.796 ( -0.412 0.412 0.889) 1.063 1.844 ( -2.998 2.998 2.666) 5.008 2.095 ( -1.014 1.014 8.151) 8.276 2.102 ( -1.313 1.313 8.808) 9.002 2.223 ( -3.621 3.621 -2.278) 5.605 2.245 ( -5.886 5.886 -2.744) 8.765 3.541 ( 6.314 -6.314 9.528) 13.058 4.789 ( 1.038 -1.038 1.647) 2.206 4.808 ( -0.094 0.094 0.823) 0.834 4.845 ( 2.911 -2.911 -7.281) 8.364 4.878 ( -0.782 0.782 2.985) 3.183 4.957 ( 1.747 -1.747 0.748) 2.582 5.090 ( -5.373 5.373 -10.310) 12.808 7.212 ( -0.483 0.483 -2.350) 2.447 7.241 ( -2.877 2.877 -3.154) 5.148 7.574 ( 2.788 -2.788 7.211) 8.219 8.033 ( 1.626 -1.626 2.061) 3.088 8.078 ( -1.940 1.940 4.555) 5.318 8.940 ( 2.114 -2.114 4.177) 5.137 10.811 ( -2.565 2.565 -0.454) 3.655 11.326 ( 3.230 -3.230 15.561) 16.217 13.583 ( 2.391 -2.391 0.280) 3.393 13.599 ( 1.348 -1.348 -0.170) 1.914 14.498 ( -4.218 4.218 -13.813) 15.046 15.340 ( -0.144 0.144 -1.275) 1.291 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -5.669 5.669 9.561) 12.478 1.264 ( -5.971 5.971 8.252) 11.807 1.581 ( 0.227 -0.227 -5.398) 5.407 1.744 ( 1.714 -1.714 -1.171) 2.692 1.787 ( -0.209 0.209 0.430) 0.522 1.897 ( 0.876 -0.876 8.011) 8.106 1.953 ( -4.289 4.289 1.602) 6.273 2.199 ( -0.190 0.190 6.851) 6.857 2.212 ( 0.018 -0.018 7.074) 7.074 2.324 ( -7.964 7.964 -2.139) 11.465 2.441 ( -12.748 12.748 0.833) 18.047 3.402 ( 7.368 -7.368 -6.070) 12.059 4.752 ( 0.361 -0.361 0.013) 0.511 4.779 ( 1.403 -1.403 1.425) 2.443 4.842 ( -0.743 0.743 0.409) 1.127 4.907 ( 3.299 -3.299 0.714) 4.720 4.920 ( -0.264 0.264 2.069) 2.102 5.081 ( -0.944 0.944 -4.514) 4.708 7.205 ( -1.094 1.094 -1.930) 2.474 7.272 ( -2.954 2.954 -3.518) 5.461 7.562 ( 2.873 -2.873 3.053) 5.083 8.005 ( 2.713 -2.713 1.780) 4.230 8.215 ( -3.289 3.289 8.392) 9.595 8.918 ( 4.021 -4.021 3.917) 6.905 10.884 ( -4.228 4.228 -0.375) 5.991 11.387 ( 5.616 -5.616 12.912) 15.160 13.542 ( 2.129 -2.129 2.149) 3.699 13.556 ( 2.265 -2.265 -0.135) 3.206 14.457 ( -5.748 5.748 -13.882) 16.087 15.330 ( -0.358 0.358 -1.463) 1.549 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -4.034 4.034 5.881) 8.194 1.440 ( -3.878 3.878 4.133) 6.868 1.511 ( 0.943 -0.943 -5.147) 5.317 1.678 ( 2.856 -2.856 -1.437) 4.287 1.804 ( -0.510 0.510 1.177) 1.381 1.922 ( 2.281 -2.281 4.167) 5.270 2.059 ( -3.938 3.938 0.563) 5.598 2.241 ( 1.693 -1.693 3.801) 4.492 2.255 ( 1.437 -1.437 3.522) 4.066 2.515 ( -9.691 9.691 -0.585) 13.717 2.753 ( -9.298 9.298 3.414) 13.585 3.138 ( 1.807 -1.807 -16.652) 16.847 4.751 ( 2.209 -2.209 0.273) 3.137 4.796 ( -0.676 0.676 5.591) 5.672 4.842 ( 0.694 -0.694 -1.172) 1.529 4.843 ( 3.133 -3.133 1.693) 4.743 4.932 ( 0.524 -0.524 0.596) 0.951 5.046 ( 1.022 -1.022 -0.225) 1.462 7.217 ( -1.520 1.520 -1.271) 2.497 7.290 ( -1.614 1.614 -2.305) 3.244 7.533 ( 0.566 -0.566 -1.046) 1.318 7.956 ( 3.067 -3.067 1.214) 4.505 8.383 ( -1.851 1.851 10.398) 10.723 8.850 ( 4.806 -4.806 1.870) 7.049 10.979 ( -4.384 4.384 -0.227) 6.204 11.363 ( 6.975 -6.975 8.155) 12.799 13.501 ( 2.378 -2.378 -0.075) 3.364 13.544 ( 1.370 -1.370 5.103) 5.458 14.443 ( -6.385 6.385 -12.740) 15.616 15.325 ( -0.590 0.590 -1.336) 1.575 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 3.127 -3.127 -4.741) 6.483 1.527 ( 0.634 -0.634 2.240) 2.413 1.542 ( -3.019 3.019 0.877) 4.359 1.601 ( 0.835 -0.835 -0.814) 1.434 1.828 ( 0.192 -0.192 1.878) 1.898 1.910 ( 2.181 -2.181 3.066) 4.348 2.131 ( -1.937 1.937 0.173) 2.745 2.212 ( 3.188 -3.188 0.941) 4.605 2.228 ( 2.670 -2.670 0.150) 3.778 2.664 ( 7.338 -7.338 -12.311) 16.102 2.700 ( -6.349 6.349 0.112) 8.979 3.196 ( -10.427 10.427 -1.905) 14.868 4.698 ( 1.821 -1.821 -0.375) 2.603 4.802 ( 0.750 -0.750 -0.830) 1.347 4.814 ( 1.796 -1.796 2.403) 3.497 4.875 ( -0.729 0.729 4.832) 4.941 4.911 ( 1.136 -1.136 -0.817) 1.803 5.042 ( 0.205 -0.205 1.383) 1.413 7.241 ( -1.500 1.500 -0.650) 2.219 7.301 ( -0.710 0.710 0.095) 1.009 7.510 ( -0.986 0.986 -4.465) 4.678 7.901 ( 2.644 -2.644 0.540) 3.778 8.494 ( 3.923 -3.923 11.294) 12.583 8.769 ( 1.463 -1.463 -1.685) 2.668 11.062 ( -2.893 2.893 -0.073) 4.093 11.268 ( 7.183 -7.183 3.568) 10.767 13.456 ( 1.507 -1.507 -0.017) 2.132 13.585 ( 1.140 -1.140 6.647) 6.840 14.462 ( -6.825 6.825 -10.057) 13.939 15.327 ( -0.740 0.740 -0.923) 1.395 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 6.576 -6.576 -4.163) 10.189 1.422 ( 6.632 -6.632 -0.778) 9.412 1.607 ( -2.800 2.800 -0.284) 3.970 1.652 ( -2.723 2.723 0.660) 3.907 1.825 ( 1.963 -1.963 1.284) 3.059 1.887 ( 2.592 -2.592 1.549) 3.979 2.121 ( 4.319 -4.319 0.004) 6.108 2.148 ( 1.159 -1.159 -0.513) 1.717 2.151 ( 3.274 -3.274 -1.271) 4.801 2.379 ( 6.066 -6.066 -9.176) 12.562 2.776 ( -0.108 0.108 0.118) 0.193 3.327 ( -0.854 0.854 0.816) 1.458 4.683 ( -0.908 0.908 -0.132) 1.291 4.808 ( 1.033 -1.033 2.158) 2.606 4.833 ( -3.580 3.580 0.631) 5.103 4.868 ( 1.374 -1.374 -1.662) 2.557 4.927 ( 0.141 -0.141 3.607) 3.612 5.058 ( -1.755 1.755 -1.263) 2.784 7.266 ( -1.125 1.125 -0.173) 1.601 7.332 ( -0.476 0.476 3.359) 3.426 7.469 ( -0.824 0.824 -6.758) 6.858 7.856 ( 1.489 -1.489 0.031) 2.105 8.432 ( 9.375 -9.375 6.305) 14.682 8.778 ( -2.632 2.632 -0.816) 3.810 11.098 ( -0.252 0.252 0.015) 0.356 11.137 ( 6.402 -6.402 0.779) 9.087 13.439 ( -0.088 0.088 0.011) 0.125 13.627 ( 1.069 -1.069 4.642) 4.881 14.526 ( -6.643 6.643 -5.389) 10.830 15.337 ( -0.717 0.717 -0.401) 1.090 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 9.915 -9.915 0.000) 14.023 1.243 ( 8.960 -8.960 0.000) 12.672 1.668 ( -2.845 2.845 -0.000) 4.024 1.713 ( -2.417 2.417 -0.000) 3.417 1.734 ( 7.613 -7.613 0.000) 10.767 1.841 ( 1.632 -1.632 0.000) 2.308 2.010 ( 5.132 -5.132 0.000) 7.257 2.055 ( 5.148 -5.148 0.000) 7.281 2.091 ( 3.830 -3.830 0.000) 5.417 2.233 ( 1.853 -1.853 0.000) 2.620 2.716 ( 5.115 -5.115 0.000) 7.233 3.267 ( 5.724 -5.724 0.000) 8.095 4.723 ( -2.135 2.135 -0.000) 3.019 4.817 ( -0.465 0.465 -0.000) 0.657 4.821 ( 1.462 -1.462 0.000) 2.067 4.887 ( 0.297 -0.297 0.000) 0.419 4.958 ( -0.162 0.162 -0.000) 0.229 5.156 ( -9.354 9.354 -0.000) 13.229 7.285 ( -0.613 0.613 -0.000) 0.866 7.392 ( 1.198 -1.198 0.000) 1.694 7.401 ( -0.973 0.973 -0.000) 1.376 7.841 ( -0.174 0.174 -0.000) 0.246 8.265 ( 8.299 -8.299 0.000) 11.736 8.828 ( -1.897 1.897 -0.000) 2.683 11.012 ( 5.029 -5.029 0.000) 7.112 11.072 ( 2.450 -2.450 0.000) 3.465 13.460 ( -1.664 1.664 -0.000) 2.353 13.633 ( 0.695 -0.695 0.000) 0.982 14.633 ( -5.540 5.540 -0.000) 7.835 15.349 ( -0.519 0.519 -0.000) 0.734 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 -0.000 13.580) 13.580 1.064 ( 0.000 -0.000 13.580) 13.580 1.585 ( -0.000 0.000 -5.554) 5.554 1.779 ( -0.000 0.000 -0.926) 0.926 1.779 ( -0.000 0.000 -0.926) 0.926 1.841 ( 0.000 -0.000 2.742) 2.742 1.923 ( 0.000 -0.000 14.874) 14.874 2.098 ( -0.000 0.000 -2.717) 2.717 2.098 ( -0.000 0.000 -2.717) 2.717 2.224 ( 0.000 -0.000 6.863) 6.863 2.224 ( 0.000 -0.000 6.863) 6.863 3.634 ( -0.000 0.000 -7.495) 7.495 4.775 ( -0.000 0.000 -6.602) 6.602 4.821 ( 0.000 -0.000 1.592) 1.592 4.821 ( 0.000 -0.000 1.592) 1.592 4.903 ( 0.000 -0.000 3.103) 3.103 4.989 ( 0.000 -0.000 1.172) 1.172 4.989 ( 0.000 -0.000 1.172) 1.172 7.179 ( -0.000 0.000 -2.433) 2.433 7.179 ( -0.000 0.000 -2.433) 2.433 7.711 ( 0.000 -0.000 8.522) 8.522 8.074 ( 0.000 -0.000 1.881) 1.881 8.074 ( 0.000 -0.000 1.881) 1.881 9.026 ( 0.000 -0.000 6.116) 6.116 10.776 ( -0.000 0.000 -0.446) 0.446 11.548 ( 0.000 -0.000 16.262) 16.262 13.612 ( -0.000 0.000 -0.169) 0.169 13.612 ( -0.000 0.000 -0.169) 0.169 14.281 ( -0.000 0.000 -15.119) 15.119 15.322 ( -0.000 0.000 -1.651) 1.651 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -3.060 3.060 10.819) 11.652 1.254 ( -3.783 3.783 10.200) 11.518 1.526 ( 0.047 -0.047 -4.895) 4.895 1.761 ( 0.820 -0.820 -0.796) 1.407 1.777 ( -0.576 0.576 -0.427) 0.920 1.894 ( -2.289 2.289 1.622) 3.621 2.017 ( 1.806 -1.806 5.893) 6.422 2.120 ( -5.629 5.629 -3.267) 8.605 2.191 ( -8.955 8.955 1.947) 12.813 2.296 ( 0.515 -0.515 6.043) 6.087 2.297 ( 0.395 -0.395 6.019) 6.045 3.408 ( 5.131 -5.131 -19.168) 20.496 4.772 ( -0.253 0.253 4.200) 4.215 4.825 ( 1.043 -1.043 1.453) 2.070 4.841 ( -0.319 0.319 1.233) 1.313 4.937 ( -0.092 0.092 2.146) 2.150 4.980 ( 1.925 -1.925 1.249) 2.996 5.024 ( -1.585 1.585 0.198) 2.250 7.162 ( -0.743 0.743 -2.000) 2.260 7.176 ( -1.949 1.949 -2.544) 3.751 7.718 ( 5.662 -5.662 5.263) 9.582 8.074 ( 1.657 -1.657 1.515) 2.790 8.173 ( -5.659 5.659 3.774) 8.848 9.063 ( 3.108 -3.108 6.249) 7.640 10.801 ( -2.598 2.598 -0.365) 3.692 11.664 ( 4.940 -4.940 13.924) 15.578 13.595 ( 1.331 -1.331 -0.135) 1.887 13.600 ( 0.872 -0.872 1.417) 1.878 14.168 ( -4.562 4.562 -15.090) 16.411 15.306 ( -0.234 0.234 -1.682) 1.714 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -3.052 3.052 6.417) 7.734 1.413 ( -2.715 2.715 4.648) 6.029 1.476 ( 0.225 -0.225 -3.537) 3.551 1.721 ( 2.051 -2.051 -0.786) 3.005 1.798 ( -1.194 1.194 0.665) 1.814 1.972 ( -3.850 3.850 0.168) 5.447 2.027 ( 2.379 -2.379 4.357) 5.505 2.276 ( -9.779 9.779 -0.905) 13.860 2.326 ( 1.385 -1.385 3.290) 3.829 2.327 ( 1.609 -1.609 2.992) 3.759 2.485 ( -14.655 14.655 2.358) 20.859 3.052 ( 6.588 -6.588 -19.113) 21.263 4.806 ( 1.955 -1.955 0.841) 2.890 4.833 ( -0.080 0.080 3.198) 3.200 4.861 ( -0.134 0.134 2.632) 2.639 4.929 ( 2.778 -2.778 1.270) 4.129 4.954 ( 0.902 -0.902 0.826) 1.520 5.050 ( -0.572 0.572 0.248) 0.846 7.169 ( -1.469 1.469 -1.246) 2.423 7.201 ( -2.715 2.715 -2.457) 4.559 7.625 ( 5.675 -5.675 2.160) 8.311 8.037 ( 2.846 -2.846 1.003) 4.148 8.363 ( -6.455 6.455 4.680) 10.258 9.021 ( 6.078 -6.078 4.562) 9.731 10.877 ( -4.296 4.296 -0.226) 6.079 11.637 ( 8.559 -8.559 8.623) 14.862 13.553 ( 2.235 -2.235 -0.079) 3.161 13.628 ( 0.318 -0.318 5.821) 5.838 14.133 ( -7.019 7.019 -14.455) 17.535 15.297 ( -0.527 0.527 -1.318) 1.514 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 1.355 -1.355 -2.283) 2.980 1.498 ( -2.003 2.003 1.069) 3.028 1.521 ( -2.555 2.555 2.652) 4.483 1.651 ( 3.425 -3.425 -0.864) 4.920 1.842 ( -1.308 1.308 1.672) 2.493 2.004 ( 3.355 -3.355 2.926) 5.574 2.063 ( -3.913 3.913 -0.016) 5.534 2.288 ( 2.998 -2.998 -0.581) 4.279 2.297 ( 3.075 -3.075 1.262) 4.527 2.508 ( -10.402 10.402 -0.136) 14.712 2.708 ( 6.851 -6.851 -8.413) 12.831 2.876 ( -15.738 15.738 -1.105) 22.284 4.753 ( 3.006 -3.006 0.014) 4.251 4.820 ( 1.578 -1.578 -0.407) 2.269 4.885 ( 2.437 -2.437 1.668) 3.829 4.912 ( -0.524 0.524 3.166) 3.252 4.931 ( 1.312 -1.312 -0.565) 1.939 5.059 ( 0.156 -0.156 0.555) 0.597 7.196 ( -1.815 1.815 -0.514) 2.617 7.242 ( -2.911 2.911 -1.373) 4.340 7.530 ( 3.894 -3.894 0.153) 5.510 7.975 ( 3.291 -3.291 0.436) 4.675 8.546 ( -5.494 5.494 3.810) 8.654 8.894 ( 8.311 -8.311 1.488) 11.847 10.976 ( -4.460 4.460 -0.083) 6.309 11.496 ( 9.487 -9.487 3.241) 13.802 13.500 ( 2.348 -2.348 -0.026) 3.320 13.687 ( 1.337 -1.337 6.271) 6.549 14.172 ( -8.929 8.929 -9.524) 15.817 15.301 ( -0.785 0.785 -0.670) 1.297 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 3.827 -3.827 0.000) 5.412 1.549 ( -2.318 2.318 -0.000) 3.279 1.549 ( 5.091 -5.091 0.000) 7.200 1.595 ( -2.722 2.722 -0.000) 3.849 1.869 ( 0.419 -0.419 0.000) 0.593 1.949 ( 2.672 -2.672 0.000) 3.779 2.132 ( -2.013 2.013 -0.000) 2.847 2.207 ( 3.159 -3.159 0.000) 4.467 2.222 ( 4.157 -4.157 0.000) 5.878 2.487 ( 7.676 -7.676 0.000) 10.855 2.702 ( -6.447 6.447 -0.000) 9.118 3.195 ( -11.135 11.135 -0.000) 15.748 4.694 ( 1.863 -1.863 0.000) 2.635 4.790 ( 0.117 -0.117 0.000) 0.165 4.852 ( 1.626 -1.626 0.000) 2.300 4.892 ( 1.626 -1.626 0.000) 2.299 4.943 ( -0.517 0.517 -0.000) 0.731 5.052 ( 0.656 -0.656 0.000) 0.928 7.233 ( -1.663 1.663 -0.000) 2.351 7.302 ( -2.996 2.996 -0.000) 4.237 7.459 ( 2.351 -2.351 0.000) 3.325 7.907 ( 2.846 -2.846 0.000) 4.025 8.686 ( -4.599 4.599 -0.000) 6.504 8.691 ( 9.953 -9.953 0.000) 14.076 11.061 ( -2.942 2.942 -0.000) 4.161 11.310 ( 8.415 -8.415 0.000) 11.900 13.455 ( 1.489 -1.489 0.000) 2.106 13.687 ( 1.691 -1.691 0.000) 2.392 14.319 ( -8.611 8.611 -0.000) 12.178 15.316 ( -0.875 0.875 -0.000) 1.237 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.000 -0.000 9.444) 9.444 1.326 ( 0.000 -0.000 9.444) 9.444 1.477 ( -0.000 0.000 -3.746) 3.746 1.762 ( -0.000 0.000 -0.578) 0.578 1.762 ( -0.000 0.000 -0.578) 0.578 1.891 ( 0.000 -0.000 1.650) 1.650 2.004 ( -0.000 0.000 -4.429) 4.429 2.004 ( -0.000 0.000 -4.429) 4.429 2.193 ( 0.000 -0.000 9.713) 9.713 2.364 ( 0.000 -0.000 4.575) 4.575 2.364 ( 0.000 -0.000 4.575) 4.575 3.224 ( -0.000 0.000 -21.843) 21.843 4.831 ( 0.000 -0.000 5.902) 5.902 4.851 ( 0.000 -0.000 0.987) 0.987 4.851 ( 0.000 -0.000 0.987) 0.987 4.960 ( 0.000 -0.000 1.891) 1.891 5.015 ( 0.000 -0.000 1.083) 1.083 5.015 ( 0.000 -0.000 1.083) 1.083 7.133 ( -0.000 0.000 -1.574) 1.574 7.133 ( -0.000 0.000 -1.574) 1.574 7.869 ( 0.000 -0.000 5.213) 5.213 8.107 ( 0.000 -0.000 1.062) 1.062 8.107 ( 0.000 -0.000 1.062) 1.062 9.168 ( 0.000 -0.000 5.692) 5.692 10.768 ( -0.000 0.000 -0.276) 0.276 11.874 ( 0.000 -0.000 11.883) 11.883 13.609 ( -0.000 0.000 -0.104) 0.104 13.609 ( -0.000 0.000 -0.104) 0.104 13.962 ( -0.000 0.000 -12.105) 12.105 15.285 ( -0.000 0.000 -1.444) 1.444 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.925 0.925 4.046) 4.252 1.427 ( -1.347 1.347 4.894) 5.252 1.446 ( -0.153 0.153 -1.669) 1.683 1.749 ( 0.886 -0.886 -0.292) 1.286 1.771 ( -1.184 1.184 -0.115) 1.679 1.908 ( -1.460 1.460 -0.238) 2.079 2.037 ( -4.928 4.928 -0.912) 7.028 2.060 ( -7.462 7.462 -1.482) 10.656 2.302 ( -2.949 2.949 5.097) 6.586 2.389 ( 1.146 -1.146 1.868) 2.473 2.390 ( 1.059 -1.059 2.205) 2.666 2.976 ( 3.382 -3.382 -13.844) 14.648 4.848 ( 1.014 -1.014 0.533) 1.530 4.857 ( 0.195 -0.195 0.639) 0.696 4.890 ( -0.371 0.371 3.324) 3.365 4.970 ( 0.547 -0.547 0.814) 1.123 5.004 ( 1.854 -1.854 0.641) 2.700 5.036 ( -0.834 0.834 0.479) 1.273 7.130 ( -0.917 0.917 -0.788) 1.517 7.135 ( -1.425 1.425 -0.981) 2.241 7.798 ( 7.266 -7.266 1.802) 10.432 8.097 ( 1.677 -1.677 0.538) 2.432 8.235 ( -7.577 7.577 1.533) 10.825 9.179 ( 3.608 -3.608 3.201) 6.024 10.796 ( -2.622 2.622 -0.139) 3.710 11.900 ( 6.690 -6.690 6.076) 11.245 13.593 ( 1.319 -1.319 -0.051) 1.866 13.658 ( -3.477 3.477 3.921) 6.289 13.871 ( -2.141 2.141 -10.258) 10.696 15.276 ( -0.295 0.295 -0.810) 0.911 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.379 -0.379 0.000) 0.536 1.471 ( -1.171 1.171 -0.000) 1.656 1.488 ( -1.880 1.880 -0.000) 2.659 1.712 ( 2.288 -2.288 0.000) 3.236 1.809 ( -2.014 2.014 -0.000) 2.848 1.971 ( -3.966 3.966 -0.000) 5.609 2.090 ( 1.460 -1.460 0.000) 2.064 2.263 ( -10.797 10.797 -0.000) 15.269 2.351 ( 2.731 -2.731 0.000) 3.863 2.365 ( 2.220 -2.220 0.000) 3.140 2.516 ( -14.123 14.123 -0.000) 19.973 2.798 ( 5.519 -5.519 0.000) 7.805 4.815 ( 2.242 -2.242 0.000) 3.170 4.849 ( 0.929 -0.929 0.000) 1.314 4.918 ( -0.492 0.492 -0.000) 0.696 4.953 ( 2.729 -2.729 0.000) 3.860 4.956 ( 1.121 -1.121 0.000) 1.585 5.056 ( -0.631 0.631 -0.000) 0.892 7.154 ( -1.612 1.612 -0.000) 2.279 7.173 ( -2.419 2.419 -0.000) 3.422 7.650 ( 6.386 -6.386 0.000) 9.031 8.048 ( 2.892 -2.892 0.000) 4.089 8.416 ( -7.408 7.408 -0.000) 10.476 9.079 ( 6.769 -6.769 0.000) 9.573 10.874 ( -4.323 4.323 -0.000) 6.114 11.738 ( 9.946 -9.946 0.000) 14.066 13.552 ( 2.222 -2.222 0.000) 3.143 13.770 ( 1.732 -1.732 0.000) 2.450 13.888 ( -9.946 9.946 -0.000) 14.066 15.281 ( -0.594 0.594 -0.000) 0.841 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 -0.000 0.000) 0.000 1.443 ( 0.000 -0.000 0.000) 0.000 1.443 ( 0.000 -0.000 0.000) 0.000 1.755 ( 0.000 -0.000 0.000) 0.000 1.755 ( 0.000 -0.000 0.000) 0.000 1.910 ( 0.000 -0.000 0.000) 0.000 1.944 ( 0.000 -0.000 0.000) 0.000 1.944 ( 0.000 -0.000 0.000) 0.000 2.326 ( 0.000 -0.000 0.000) 0.000 2.415 ( 0.000 -0.000 0.000) 0.000 2.415 ( 0.000 -0.000 0.000) 0.000 2.928 ( 0.000 -0.000 0.000) 0.000 4.862 ( 0.000 -0.000 0.000) 0.000 4.862 ( 0.000 -0.000 0.000) 0.000 4.906 ( 0.000 -0.000 0.000) 0.000 4.982 ( 0.000 -0.000 0.000) 0.000 5.029 ( 0.000 -0.000 0.000) 0.000 5.029 ( 0.000 -0.000 0.000) 0.000 7.114 ( 0.000 -0.000 0.000) 0.000 7.114 ( 0.000 -0.000 0.000) 0.000 7.929 ( 0.000 -0.000 0.000) 0.000 8.119 ( 0.000 -0.000 0.000) 0.000 8.119 ( 0.000 -0.000 0.000) 0.000 9.238 ( 0.000 -0.000 0.000) 0.000 10.765 ( 0.000 -0.000 0.000) 0.000 12.018 ( -0.000 0.000 -0.000) 0.000 13.608 ( 0.000 -0.000 0.000) 0.000 13.608 ( 0.000 -0.000 0.000) 0.000 13.813 ( 0.000 -0.000 0.000) 0.000 15.268 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 7.884 13.727) 15.830 0.979 ( 0.000 14.945 10.550) 18.294 1.568 ( 0.000 5.746 19.291) 20.129 1.700 ( -0.000 -0.677 -4.818) 4.866 1.775 ( -0.000 -2.291 -0.990) 2.496 1.813 ( 0.000 0.972 -0.419) 1.058 1.850 ( 0.000 6.222 2.451) 6.688 2.001 ( 0.000 1.477 9.691) 9.803 2.017 ( 0.000 2.624 8.370) 8.772 2.212 ( -0.000 0.305 -1.914) 1.938 2.416 ( 0.000 16.363 -3.506) 16.734 3.324 ( 0.000 -8.740 17.453) 19.519 4.766 ( -0.000 -1.435 0.783) 1.635 4.795 ( 0.000 0.835 1.479) 1.699 4.855 ( 0.000 0.379 1.267) 1.322 4.864 ( -0.000 -2.900 -1.323) 3.187 4.964 ( 0.000 -0.284 0.446) 0.529 5.280 ( -0.000 1.049 -18.743) 18.773 7.256 ( -0.000 1.817 -2.711) 3.264 7.303 ( 0.000 5.282 -2.864) 6.009 7.468 ( 0.000 -3.504 6.174) 7.099 7.935 ( -0.000 -6.619 3.144) 7.328 8.101 ( 0.000 5.944 4.445) 7.422 8.886 ( -0.000 -2.761 1.881) 3.341 10.848 ( 0.000 5.603 -0.591) 5.634 11.133 ( 0.000 -3.936 13.666) 14.221 13.536 ( -0.000 -4.898 -0.360) 4.911 13.621 ( 0.000 0.402 0.061) 0.407 14.659 ( -0.000 2.913 -10.751) 11.139 15.353 ( -0.000 0.058 -0.787) 0.789 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -6.339 6.968 10.484) 14.094 1.236 ( -1.746 10.350 8.242) 13.346 1.637 ( -0.030 -0.651 -5.095) 5.137 1.732 ( 0.115 -3.376 -1.018) 3.528 1.778 ( -0.290 2.023 7.030) 7.322 1.831 ( 1.144 2.262 3.527) 4.343 1.962 ( -1.871 7.074 1.747) 7.523 2.123 ( -0.147 1.159 6.966) 7.063 2.130 ( -0.571 1.092 8.185) 8.277 2.268 ( -9.373 3.327 -0.073) 9.947 2.581 ( -1.192 17.165 -2.138) 17.339 3.363 ( 3.194 -6.425 7.623) 10.469 4.737 ( -0.044 -3.079 -0.944) 3.221 4.793 ( 1.997 -0.051 -0.583) 2.081 4.837 ( -1.498 1.038 0.393) 1.865 4.897 ( -0.313 -0.056 1.372) 1.409 4.928 ( 5.136 -0.935 0.185) 5.224 5.130 ( -3.137 -2.601 -9.754) 10.571 7.241 ( 0.146 1.836 -2.930) 3.461 7.328 ( 0.692 3.290 -1.619) 3.732 7.494 ( -3.698 -3.033 1.703) 5.077 7.911 ( -1.174 -5.929 3.715) 7.095 8.224 ( 4.430 8.819 7.562) 12.433 8.862 ( 0.868 -4.322 1.743) 4.741 10.923 ( -1.367 7.370 -0.763) 7.535 11.219 ( 1.599 -5.438 12.466) 13.694 13.485 ( -0.005 -3.894 0.419) 3.916 13.606 ( 4.078 0.764 0.343) 4.163 14.584 ( -4.225 1.451 -11.250) 12.105 15.344 ( -0.252 0.027 -1.085) 1.114 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -6.105 4.273 6.361) 9.798 1.428 ( -1.533 6.764 5.656) 8.950 1.570 ( 0.448 -0.670 -5.335) 5.396 1.672 ( 0.878 -4.241 -1.079) 4.464 1.812 ( 1.281 1.402 1.082) 2.186 1.884 ( 2.083 -0.021 3.897) 4.419 2.075 ( -1.937 6.184 0.828) 6.533 2.178 ( -0.254 -1.555 3.070) 3.451 2.218 ( 0.733 0.233 6.116) 6.164 2.483 ( -13.136 7.896 2.379) 15.510 2.742 ( -3.102 6.527 0.444) 7.240 3.281 ( 1.395 -1.510 -8.442) 8.688 4.714 ( -0.206 -2.528 2.087) 3.285 4.777 ( 1.524 0.934 0.561) 1.874 4.832 ( 2.270 -2.310 -0.061) 3.239 4.871 ( 1.757 0.755 0.002) 1.913 4.915 ( 0.164 -0.900 1.322) 1.607 5.056 ( 0.627 -1.725 -2.247) 2.901 7.233 ( -1.084 1.218 -2.591) 3.061 7.325 ( 1.973 0.430 0.551) 2.093 7.520 ( -5.699 -0.439 -3.262) 6.581 7.904 ( -0.152 -3.699 3.090) 4.822 8.356 ( 7.189 7.640 10.185) 14.621 8.813 ( 0.966 -4.496 0.625) 4.641 11.012 ( -1.677 6.493 -1.068) 6.790 11.253 ( 3.303 -5.248 9.464) 11.315 13.464 ( 0.059 -2.248 2.029) 3.029 13.563 ( 5.806 0.813 0.916) 5.934 14.536 ( -7.436 0.390 -10.807) 13.124 15.336 ( -0.634 0.001 -1.174) 1.334 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.369 -0.000 -0.369) 0.522 1.477 ( -1.375 0.000 -1.375) 1.945 1.539 ( 0.526 0.000 0.526) 0.744 1.612 ( 0.206 0.000 0.206) 0.292 1.821 ( 0.877 0.000 0.877) 1.241 1.887 ( 2.916 -0.000 2.916) 4.124 2.141 ( 0.153 0.000 0.153) 0.216 2.173 ( -0.050 -0.000 -0.050) 0.071 2.250 ( 3.260 0.000 3.260) 4.610 2.687 ( -3.158 0.000 -3.158) 4.466 2.757 ( -2.016 -0.000 -2.016) 2.852 3.193 ( -9.447 -0.000 -9.447) 13.360 4.706 ( 0.579 0.000 0.579) 0.818 4.803 ( 2.611 -0.000 2.611) 3.692 4.811 ( 3.409 -0.000 3.409) 4.822 4.836 ( -0.690 0.000 -0.690) 0.976 4.920 ( 0.408 -0.000 0.408) 0.577 5.030 ( 1.175 0.000 1.175) 1.662 7.232 ( -2.087 0.000 -2.087) 2.951 7.317 ( 1.639 -0.000 1.639) 2.317 7.532 ( -5.376 0.000 -5.376) 7.603 7.901 ( 1.635 -0.000 1.635) 2.313 8.424 ( 10.166 0.000 10.166) 14.377 8.779 ( -0.091 0.000 -0.091) 0.129 11.057 ( -1.497 0.000 -1.497) 2.118 11.253 ( 6.049 0.000 6.049) 8.555 13.468 ( 1.556 0.000 1.556) 2.200 13.534 ( 3.605 -0.000 3.605) 5.099 14.519 ( -9.556 0.000 -9.556) 13.514 15.333 ( -0.998 0.000 -0.998) 1.411 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 4.808 11.962) 12.892 1.210 ( 0.000 9.891 9.932) 14.017 1.583 ( -0.000 -0.258 -5.391) 5.397 1.753 ( -0.000 -2.326 -0.902) 2.495 1.797 ( 0.000 1.543 0.016) 1.543 1.901 ( 0.000 5.085 1.852) 5.411 1.911 ( 0.000 -0.538 10.631) 10.645 2.151 ( 0.000 4.739 -1.094) 4.863 2.196 ( 0.000 0.339 7.250) 7.258 2.222 ( 0.000 -0.120 7.247) 7.248 2.344 ( 0.000 16.814 -2.378) 16.981 3.501 ( -0.000 -9.912 -6.321) 11.756 4.754 ( -0.000 -1.455 -1.190) 1.880 4.803 ( -0.000 -1.006 0.465) 1.108 4.830 ( 0.000 0.825 1.588) 1.789 4.914 ( 0.000 0.297 2.148) 2.169 4.980 ( 0.000 -0.730 0.960) 1.207 5.026 ( -0.000 1.421 -3.203) 3.504 7.191 ( -0.000 1.001 -2.909) 3.077 7.237 ( 0.000 4.889 -2.803) 5.636 7.605 ( -0.000 -7.400 5.605) 9.283 8.005 ( -0.000 -5.281 2.766) 5.962 8.207 ( 0.000 9.748 4.834) 10.881 8.966 ( 0.000 -5.112 5.173) 7.272 10.836 ( 0.000 5.246 -0.490) 5.268 11.458 ( 0.000 -7.101 14.624) 16.257 13.544 ( -0.000 -4.484 1.150) 4.629 13.622 ( 0.000 0.884 0.075) 0.888 14.368 ( -0.000 5.376 -14.807) 15.753 15.326 ( -0.000 0.239 -1.563) 1.582 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -3.713 3.351 7.856) 9.313 1.402 ( -0.782 7.099 6.367) 9.568 1.523 ( 0.176 -0.230 -4.693) 4.702 1.711 ( 0.342 -3.352 -0.797) 3.462 1.818 ( 1.308 2.663 0.747) 3.059 1.967 ( 1.390 -1.730 4.560) 5.072 1.989 ( -1.959 5.055 1.086) 5.529 2.242 ( -0.710 -1.642 3.640) 4.056 2.274 ( -7.433 5.180 1.443) 9.175 2.302 ( 0.081 2.316 5.658) 6.114 2.556 ( -4.308 17.741 0.095) 18.257 3.230 ( 3.276 -8.821 -17.500) 19.869 4.776 ( 0.222 -2.119 3.727) 4.293 4.788 ( 0.031 -0.154 1.446) 1.455 4.855 ( 0.510 0.722 1.072) 1.390 4.916 ( 1.107 -2.245 1.137) 2.749 4.953 ( 2.896 -0.473 1.283) 3.202 5.039 ( -2.015 0.046 -0.582) 2.098 7.176 ( -1.388 0.728 -2.694) 3.117 7.271 ( -0.263 5.849 -2.519) 6.373 7.555 ( 0.900 -7.805 2.802) 8.341 7.981 ( -0.333 -4.849 2.283) 5.370 8.384 ( 1.057 11.331 6.214) 12.966 8.937 ( 2.280 -7.719 4.541) 9.242 10.908 ( -1.715 6.554 -0.521) 6.795 11.490 ( 3.415 -9.099 11.004) 14.681 13.527 ( 0.294 -2.864 3.383) 4.442 13.617 ( 3.485 1.223 0.841) 3.788 14.288 ( -5.500 4.303 -14.671) 16.248 15.313 ( -0.364 0.294 -1.523) 1.594 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -3.727 1.024 2.495) 4.600 1.466 ( 1.022 -0.566 -2.973) 3.194 1.528 ( -0.354 5.092 3.293) 6.074 1.649 ( 1.658 -4.041 -0.943) 4.469 1.845 ( 1.743 2.402 2.032) 3.597 1.959 ( 1.951 -2.960 3.044) 4.673 2.084 ( -2.217 5.779 0.169) 6.192 2.221 ( 0.054 -5.600 0.599) 5.632 2.325 ( 3.272 -0.031 3.278) 4.632 2.518 ( -9.891 11.167 0.822) 14.940 2.744 ( -2.990 -2.493 -2.927) 4.870 2.950 ( -4.149 3.770 -13.773) 14.870 4.733 ( 0.590 -3.240 -0.461) 3.326 4.843 ( 1.464 0.398 1.583) 2.193 4.866 ( 0.595 0.306 4.361) 4.412 4.882 ( 3.739 -1.149 1.316) 4.127 4.937 ( 1.093 -0.634 0.481) 1.352 5.047 ( -0.202 -0.337 0.414) 0.571 7.178 ( -2.848 0.059 -2.056) 3.513 7.312 ( 0.876 5.755 -1.058) 5.916 7.491 ( -0.526 -5.830 -0.065) 5.854 7.952 ( 1.177 -2.978 1.268) 3.444 8.556 ( 2.531 9.168 6.976) 11.795 8.846 ( 3.771 -8.547 1.866) 9.527 10.993 ( -2.419 4.781 -0.570) 5.388 11.436 ( 6.404 -7.159 6.324) 11.500 13.522 ( 3.693 -0.608 1.890) 4.193 13.617 ( 2.048 -0.398 4.920) 5.344 14.263 ( -9.827 3.510 -12.655) 16.402 15.308 ( -0.836 0.323 -1.130) 1.442 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 4.142 -2.642 -2.776) 5.643 1.515 ( -4.036 0.369 0.764) 4.125 1.543 ( 3.932 -5.085 -0.086) 6.429 1.622 ( -0.670 4.156 0.359) 4.225 1.867 ( 2.145 -0.261 2.719) 3.473 1.938 ( 1.830 -1.181 1.332) 2.553 2.134 ( -0.162 -5.834 -0.889) 5.904 2.163 ( 0.195 2.901 -0.570) 2.963 2.292 ( 5.978 -0.025 0.348) 5.989 2.504 ( 4.490 -10.308 -8.211) 13.922 2.711 ( -4.144 5.227 -0.817) 6.721 3.113 ( -16.709 3.658 0.147) 17.106 4.710 ( 0.865 1.270 0.026) 1.536 4.805 ( 3.487 -0.722 -0.483) 3.593 4.858 ( 2.528 0.093 2.200) 3.353 4.897 ( 0.894 -0.946 -0.166) 1.312 4.935 ( 0.809 0.984 2.398) 2.715 5.046 ( -0.043 -0.674 -0.058) 0.678 7.194 ( -3.747 -0.772 -1.039) 3.965 7.357 ( 1.608 3.923 1.902) 4.647 7.437 ( -1.508 -2.545 -3.117) 4.297 7.920 ( 2.758 -0.187 0.302) 2.781 8.623 ( 7.448 -7.124 6.579) 12.228 8.763 ( 1.143 4.707 -1.666) 5.122 11.034 ( -2.428 -1.983 -0.521) 3.177 11.354 ( 9.237 0.114 2.512) 9.573 13.485 ( 4.259 0.783 0.255) 4.338 13.651 ( 1.041 -1.727 4.893) 5.293 14.309 ( -12.092 2.777 -7.164) 14.326 15.314 ( -1.207 0.291 -0.535) 1.352 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 8.074 -5.573 0.000) 9.811 1.410 ( 6.383 -7.601 0.000) 9.926 1.574 ( -4.827 0.566 -0.000) 4.860 1.681 ( -0.921 3.997 -0.000) 4.102 1.841 ( 2.234 -2.048 0.000) 3.031 1.910 ( 4.152 -0.632 0.000) 4.200 2.045 ( 0.185 -7.409 0.000) 7.411 2.174 ( 3.324 1.654 0.000) 3.713 2.217 ( 6.740 0.141 0.000) 6.742 2.302 ( 4.183 -8.190 0.000) 9.196 2.710 ( -2.016 -9.627 0.000) 9.836 3.313 ( -8.235 4.681 -0.000) 9.473 4.712 ( 2.488 2.334 -0.000) 3.411 4.794 ( -1.951 -0.167 -0.000) 1.959 4.856 ( 1.567 -1.452 0.000) 2.136 4.876 ( 0.721 3.457 -0.000) 3.531 4.960 ( 0.373 0.943 -0.000) 1.014 5.036 ( -1.140 -0.445 -0.000) 1.224 7.219 ( -3.918 -1.417 -0.000) 4.167 7.367 ( -2.234 -5.835 0.000) 6.248 7.435 ( 2.606 7.390 -0.000) 7.836 7.899 ( 3.663 2.838 0.000) 4.634 8.449 ( 7.771 -11.359 0.000) 13.763 8.824 ( 1.753 7.012 -0.000) 7.228 10.993 ( -1.629 -7.910 0.000) 8.076 11.293 ( 11.357 6.192 0.000) 12.935 13.465 ( 2.233 2.167 -0.000) 3.111 13.650 ( 0.755 -1.538 0.000) 1.713 14.429 ( -12.249 0.888 -0.000) 12.281 15.328 ( -1.299 0.159 -0.000) 1.309 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 1.715 7.772) 7.959 1.400 ( 0.000 5.314 6.611) 8.482 1.478 ( -0.000 0.036 -3.613) 3.613 1.736 ( -0.000 -2.282 -0.551) 2.347 1.796 ( 0.000 2.954 0.079) 2.955 1.921 ( 0.000 3.297 -0.136) 3.300 2.066 ( 0.000 -0.918 3.528) 3.646 2.115 ( 0.000 8.843 -1.161) 8.919 2.324 ( 0.000 4.553 4.006) 6.065 2.331 ( 0.000 8.377 1.280) 8.474 2.365 ( 0.000 0.120 4.558) 4.560 3.131 ( -0.000 -7.759 -20.164) 21.605 4.817 ( -0.000 -2.330 1.132) 2.590 4.841 ( 0.000 0.143 5.248) 5.250 4.860 ( 0.000 0.796 0.969) 1.254 4.953 ( 0.000 -0.964 1.381) 1.685 5.003 ( -0.000 -1.040 0.984) 1.432 5.015 ( 0.000 0.157 0.569) 0.590 7.136 ( -0.000 0.259 -1.858) 1.876 7.186 ( 0.000 4.598 -1.665) 4.890 7.703 ( -0.000 -10.012 3.057) 10.469 8.051 ( -0.000 -4.385 1.305) 4.575 8.301 ( 0.000 12.430 3.249) 12.848 9.092 ( -0.000 -6.622 5.226) 8.436 10.827 ( 0.000 5.098 -0.284) 5.105 11.743 ( -0.000 -10.214 10.071) 14.344 13.598 ( 0.000 -1.050 4.099) 4.231 13.624 ( 0.000 1.296 0.054) 1.297 14.033 ( -0.000 5.112 -14.431) 15.310 15.290 ( -0.000 0.390 -1.383) 1.437 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -1.271 0.119 1.696) 2.123 1.450 ( -0.199 0.216 -0.682) 0.742 1.504 ( -0.195 4.379 2.477) 5.035 1.698 ( 0.666 -3.337 -0.319) 3.418 1.836 ( 0.972 4.224 0.636) 4.381 1.984 ( -2.882 5.271 -0.215) 6.011 2.069 ( 2.127 -3.265 3.538) 5.263 2.279 ( -6.066 7.995 0.713) 10.061 2.297 ( -1.905 -2.161 -0.211) 2.888 2.391 ( 2.359 0.196 1.972) 3.080 2.570 ( -6.808 17.160 0.652) 18.472 2.835 ( 2.614 -8.625 -12.374) 15.308 4.778 ( 0.144 -4.575 -0.130) 4.580 4.869 ( 1.510 0.888 0.638) 1.864 4.901 ( -0.392 0.478 3.116) 3.177 4.947 ( 1.327 -1.319 1.279) 2.267 4.970 ( 3.106 -1.011 0.152) 3.270 5.041 ( -1.860 -0.156 0.263) 1.885 7.131 ( -1.958 -0.011 -1.112) 2.252 7.231 ( 0.148 6.240 -0.923) 6.310 7.600 ( 1.998 -9.329 1.059) 9.600 8.013 ( 0.148 -4.379 0.652) 4.430 8.482 ( -0.673 12.828 2.332) 13.055 9.028 ( 3.221 -9.572 2.663) 10.444 10.900 ( -1.872 6.150 -0.184) 6.432 11.670 ( 4.737 -11.610 4.468) 13.311 13.593 ( 5.566 0.882 1.021) 5.727 13.693 ( -1.553 -0.432 7.236) 7.413 13.969 ( -7.049 5.371 -12.804) 15.572 15.285 ( -0.434 0.470 -0.743) 0.981 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 1.707 -0.886 0.000) 1.923 1.478 ( -2.838 0.075 -0.000) 2.839 1.568 ( -0.453 4.406 -0.000) 4.429 1.636 ( 2.489 -4.363 0.000) 5.023 1.878 ( 1.018 3.885 -0.000) 4.016 2.008 ( 2.256 -4.562 0.000) 5.089 2.088 ( -2.006 5.818 -0.000) 6.154 2.211 ( -0.055 -7.665 0.000) 7.666 2.359 ( 4.939 -0.100 0.000) 4.940 2.527 ( -9.014 12.222 -0.000) 15.186 2.620 ( 4.040 -10.169 0.000) 10.942 2.857 ( -14.033 10.990 -0.000) 17.824 4.726 ( 0.278 -3.319 0.000) 3.331 4.852 ( 3.843 0.436 0.000) 3.868 4.912 ( 3.702 -0.956 0.000) 3.823 4.916 ( 0.304 -1.275 0.000) 1.311 4.945 ( 0.798 0.881 -0.000) 1.189 5.053 ( -0.786 -0.773 0.000) 1.103 7.153 ( -3.375 -0.404 -0.000) 3.400 7.298 ( 0.667 7.375 -0.000) 7.405 7.492 ( 1.006 -7.511 0.000) 7.579 7.965 ( 1.515 -2.935 0.000) 3.303 8.637 ( -0.047 11.469 -0.000) 11.469 8.872 ( 5.893 -11.439 0.000) 12.868 10.987 ( -2.665 4.206 -0.000) 4.979 11.510 ( 7.658 -7.852 0.000) 10.968 13.539 ( 6.059 0.637 0.000) 6.093 13.720 ( 1.135 -2.543 0.000) 2.785 14.074 ( -12.410 5.768 -0.000) 13.685 15.294 ( -0.912 0.453 -0.000) 1.018 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -0.000 -0.163 0.000) 0.163 1.446 ( 0.000 0.176 0.000) 0.176 1.478 ( 0.000 2.967 0.000) 2.967 1.730 ( -0.000 -2.249 0.000) 2.249 1.798 ( 0.000 3.680 0.000) 3.680 1.913 ( 0.000 3.013 0.000) 3.013 2.102 ( 0.000 5.702 0.000) 5.702 2.104 ( 0.000 10.896 0.000) 10.896 2.358 ( -0.000 -4.976 0.000) 4.976 2.372 ( 0.000 9.584 0.000) 9.584 2.416 ( 0.000 0.052 0.000) 0.052 2.860 ( -0.000 -6.056 0.000) 6.056 4.826 ( -0.000 -3.476 0.000) 3.476 4.871 ( 0.000 0.766 0.000) 0.766 4.912 ( 0.000 0.497 0.000) 0.497 4.970 ( -0.000 -0.934 0.000) 0.934 5.016 ( -0.000 -1.127 0.000) 1.127 5.023 ( -0.000 -0.236 0.000) 0.236 7.114 ( -0.000 -0.023 0.000) 0.023 7.166 ( 0.000 4.543 0.000) 4.543 7.737 ( -0.000 -10.857 0.000) 10.857 8.065 ( -0.000 -4.219 0.000) 4.219 8.339 ( 0.000 13.311 0.000) 13.311 9.157 ( -0.000 -7.105 0.000) 7.105 10.824 ( 0.000 5.058 0.000) 5.058 11.863 ( -0.000 -11.939 -0.000) 11.939 13.624 ( 0.000 1.458 0.000) 1.458 13.716 ( 0.000 7.845 -0.000) 7.845 13.790 ( -0.000 -1.985 0.000) 1.985 15.273 ( 0.000 0.454 0.000) 0.454 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 1.562 4.380) 4.650 1.479 ( 0.000 0.020 -3.256) 3.256 1.524 ( 0.000 5.510 3.611) 6.588 1.665 ( -0.000 -3.996 -0.491) 4.026 1.885 ( 0.000 4.573 1.918) 4.959 1.989 ( -0.000 -4.352 3.320) 5.474 2.040 ( 0.000 7.045 -0.405) 7.057 2.223 ( 0.000 -5.760 0.682) 5.800 2.334 ( 0.000 6.075 3.909) 7.224 2.389 ( 0.000 5.966 2.818) 6.598 2.681 ( -0.000 6.315 -0.639) 6.347 2.947 ( -0.000 -4.846 -19.038) 19.645 4.737 ( 0.000 -3.725 -0.823) 3.815 4.851 ( -0.000 0.501 5.583) 5.606 4.884 ( 0.000 1.342 0.862) 1.595 4.918 ( 0.000 -1.450 2.398) 2.803 4.974 ( 0.000 -1.458 0.747) 1.638 5.030 ( -0.000 1.046 -0.167) 1.060 7.143 ( 0.000 0.423 -2.577) 2.611 7.323 ( -0.000 7.349 -1.458) 7.492 7.485 ( 0.000 -9.264 1.696) 9.418 7.960 ( 0.000 -2.581 1.655) 3.066 8.592 ( 0.000 13.259 4.717) 14.073 8.892 ( 0.000 -10.802 3.565) 11.375 10.965 ( 0.000 5.852 -0.828) 5.910 11.513 ( -0.000 -7.961 7.599) 11.006 13.566 ( 0.000 -1.573 7.038) 7.212 13.664 ( 0.000 2.277 0.501) 2.331 14.121 ( 0.000 1.561 -14.527) 14.611 15.298 ( 0.000 0.149 -1.206) 1.215 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.241 0.000 -0.241) 0.340 1.453 ( -0.270 0.000 -0.270) 0.382 1.601 ( 1.037 -0.000 1.037) 1.467 1.613 ( -0.059 0.000 -0.059) 0.083 1.935 ( 3.564 0.000 3.564) 5.041 1.966 ( 0.748 -0.000 0.748) 1.058 2.128 ( -0.535 0.000 -0.535) 0.757 2.147 ( -1.402 -0.000 -1.402) 1.983 2.389 ( 2.270 0.000 2.270) 3.210 2.557 ( -2.103 0.000 -2.103) 2.974 2.579 ( -4.036 -0.000 -4.036) 5.708 2.832 ( -4.937 -0.000 -4.937) 6.982 4.708 ( -0.256 0.000 -0.256) 0.362 4.886 ( 1.669 0.000 1.669) 2.360 4.902 ( 0.540 -0.000 0.540) 0.764 4.933 ( 2.570 0.000 2.570) 3.635 4.956 ( 0.977 0.000 0.977) 1.382 5.038 ( -0.720 0.000 -0.720) 1.018 7.131 ( -1.550 0.000 -1.550) 2.192 7.388 ( 1.083 -0.000 1.083) 1.532 7.410 ( -0.950 0.000 -0.950) 1.343 7.956 ( 0.605 0.000 0.605) 0.856 8.753 ( 3.989 0.000 3.989) 5.641 8.792 ( 0.455 -0.000 0.455) 0.643 10.998 ( -0.836 0.000 -0.836) 1.183 11.506 ( 3.798 0.000 3.798) 5.371 13.610 ( 5.017 0.000 5.017) 7.094 13.678 ( 2.037 -0.000 2.037) 2.881 14.039 ( -10.160 0.000 -10.160) 14.368 15.291 ( -0.613 0.000 -0.613) 0.866 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.000 -0.071 0.000) 0.071 1.449 ( 0.000 0.079 0.000) 0.079 1.564 ( 0.000 4.385 0.000) 4.385 1.659 ( -0.000 -3.951 0.000) 3.951 1.910 ( 0.000 6.079 0.000) 6.079 2.035 ( 0.000 7.326 0.000) 7.326 2.052 ( -0.000 -5.963 0.000) 5.963 2.210 ( -0.000 -7.812 0.000) 7.812 2.383 ( 0.000 13.398 0.000) 13.398 2.417 ( 0.000 0.032 -0.000) 0.032 2.665 ( -0.000 -11.210 0.000) 11.210 2.706 ( 0.000 11.930 0.000) 11.930 4.727 ( -0.000 -3.801 0.000) 3.801 4.893 ( 0.000 1.199 0.000) 1.199 4.917 ( -0.000 -0.548 0.000) 0.548 4.958 ( 0.000 0.429 0.000) 0.429 4.984 ( -0.000 -1.541 0.000) 1.541 5.023 ( 0.000 0.103 0.000) 0.103 7.114 ( -0.000 -0.014 0.000) 0.014 7.307 ( 0.000 7.820 0.000) 7.820 7.505 ( -0.000 -9.821 0.000) 9.821 7.977 ( -0.000 -2.583 0.000) 2.583 8.646 ( 0.000 13.903 0.000) 13.903 8.939 ( -0.000 -11.983 0.000) 11.983 10.956 ( 0.000 5.174 0.000) 5.174 11.602 ( -0.000 -8.655 -0.000) 8.655 13.670 ( 0.000 2.574 0.000) 2.574 13.733 ( -0.000 -2.894 0.000) 2.894 13.865 ( 0.000 4.064 0.000) 4.064 15.283 ( 0.000 0.275 0.000) 0.275 =================== 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 3/30000 10.0 152.273 152.273 152.273 -0.000 0.000 0.000 3/30000 20.0 24.388 24.388 24.388 -0.000 0.000 0.000 3/30000 30.0 13.779 13.779 13.779 -0.000 0.000 0.000 3/30000 40.0 9.879 9.879 9.879 -0.000 0.000 0.000 3/30000 50.0 7.729 7.729 7.729 -0.000 0.000 0.000 3/30000 60.0 6.374 6.374 6.374 -0.000 0.000 0.000 3/30000 70.0 5.455 5.455 5.455 -0.000 0.000 0.000 3/30000 80.0 4.793 4.793 4.793 -0.000 0.000 0.000 3/30000 90.0 4.293 4.293 4.293 -0.000 0.000 0.000 3/30000 100.0 3.899 3.899 3.899 -0.000 0.000 0.000 3/30000 110.0 3.578 3.578 3.578 -0.000 0.000 0.000 3/30000 120.0 3.310 3.310 3.310 -0.000 0.000 0.000 3/30000 130.0 3.081 3.081 3.081 -0.000 0.000 0.000 3/30000 140.0 2.883 2.883 2.883 -0.000 0.000 0.000 3/30000 150.0 2.710 2.710 2.710 -0.000 0.000 0.000 3/30000 160.0 2.557 2.557 2.557 -0.000 0.000 0.000 3/30000 170.0 2.420 2.420 2.420 -0.000 0.000 0.000 3/30000 180.0 2.297 2.297 2.297 -0.000 0.000 0.000 3/30000 190.0 2.186 2.186 2.186 -0.000 0.000 0.000 3/30000 200.0 2.085 2.085 2.085 -0.000 0.000 0.000 3/30000 210.0 1.992 1.992 1.992 -0.000 0.000 0.000 3/30000 220.0 1.908 1.908 1.908 -0.000 0.000 0.000 3/30000 230.0 1.830 1.830 1.830 -0.000 0.000 0.000 3/30000 240.0 1.759 1.759 1.759 -0.000 0.000 0.000 3/30000 250.0 1.692 1.692 1.692 -0.000 0.000 0.000 3/30000 260.0 1.631 1.631 1.631 -0.000 0.000 0.000 3/30000 270.0 1.573 1.573 1.573 -0.000 0.000 0.000 3/30000 280.0 1.520 1.520 1.520 -0.000 0.000 0.000 3/30000 290.0 1.470 1.470 1.470 -0.000 0.000 0.000 3/30000 300.0 1.423 1.423 1.423 -0.000 0.000 0.000 3/30000 310.0 1.379 1.379 1.379 -0.000 0.000 0.000 3/30000 320.0 1.338 1.338 1.338 -0.000 0.000 0.000 3/30000 330.0 1.299 1.299 1.299 -0.000 0.000 0.000 3/30000 340.0 1.262 1.262 1.262 -0.000 0.000 0.000 3/30000 350.0 1.227 1.227 1.227 -0.000 0.000 0.000 3/30000 360.0 1.194 1.194 1.194 -0.000 0.000 0.000 3/30000 370.0 1.163 1.163 1.163 -0.000 0.000 0.000 3/30000 380.0 1.133 1.133 1.133 -0.000 0.000 0.000 3/30000 390.0 1.105 1.105 1.105 -0.000 0.000 0.000 3/30000 400.0 1.078 1.078 1.078 -0.000 0.000 0.000 3/30000 410.0 1.052 1.052 1.052 -0.000 0.000 0.000 3/30000 420.0 1.028 1.028 1.028 -0.000 0.000 0.000 3/30000 430.0 1.005 1.005 1.005 -0.000 0.000 0.000 3/30000 440.0 0.982 0.982 0.982 -0.000 0.000 0.000 3/30000 450.0 0.961 0.961 0.961 -0.000 0.000 0.000 3/30000 460.0 0.941 0.941 0.941 -0.000 0.000 0.000 3/30000 470.0 0.921 0.921 0.921 -0.000 0.000 0.000 3/30000 480.0 0.902 0.902 0.902 -0.000 0.000 0.000 3/30000 490.0 0.884 0.884 0.884 -0.000 0.000 0.000 3/30000 500.0 0.867 0.867 0.867 -0.000 0.000 0.000 3/30000 510.0 0.850 0.850 0.850 -0.000 0.000 0.000 3/30000 520.0 0.834 0.834 0.834 -0.000 0.000 0.000 3/30000 530.0 0.819 0.819 0.819 -0.000 0.000 0.000 3/30000 540.0 0.804 0.804 0.804 -0.000 0.000 0.000 3/30000 550.0 0.789 0.789 0.789 -0.000 0.000 0.000 3/30000 560.0 0.775 0.775 0.775 -0.000 0.000 0.000 3/30000 570.0 0.762 0.762 0.762 -0.000 0.000 0.000 3/30000 580.0 0.749 0.749 0.749 -0.000 0.000 0.000 3/30000 590.0 0.737 0.737 0.737 -0.000 0.000 0.000 3/30000 600.0 0.724 0.724 0.724 -0.000 0.000 0.000 3/30000 610.0 0.713 0.713 0.713 -0.000 0.000 0.000 3/30000 620.0 0.701 0.701 0.701 -0.000 0.000 0.000 3/30000 630.0 0.690 0.690 0.690 -0.000 0.000 0.000 3/30000 640.0 0.680 0.680 0.680 -0.000 0.000 0.000 3/30000 650.0 0.669 0.669 0.669 -0.000 0.000 0.000 3/30000 660.0 0.659 0.659 0.659 -0.000 0.000 0.000 3/30000 670.0 0.650 0.650 0.650 -0.000 0.000 0.000 3/30000 680.0 0.640 0.640 0.640 -0.000 0.000 0.000 3/30000 690.0 0.631 0.631 0.631 -0.000 0.000 0.000 3/30000 700.0 0.622 0.622 0.622 -0.000 0.000 0.000 3/30000 710.0 0.613 0.613 0.613 -0.000 0.000 0.000 3/30000 720.0 0.605 0.605 0.605 -0.000 0.000 0.000 3/30000 730.0 0.597 0.597 0.597 -0.000 0.000 0.000 3/30000 740.0 0.589 0.589 0.589 -0.000 0.000 0.000 3/30000 750.0 0.581 0.581 0.581 -0.000 0.000 0.000 3/30000 760.0 0.574 0.574 0.574 -0.000 0.000 0.000 3/30000 770.0 0.566 0.566 0.566 -0.000 0.000 0.000 3/30000 780.0 0.559 0.559 0.559 -0.000 0.000 0.000 3/30000 790.0 0.552 0.552 0.552 -0.000 0.000 0.000 3/30000 800.0 0.545 0.545 0.545 -0.000 0.000 0.000 3/30000 810.0 0.538 0.538 0.538 -0.000 0.000 0.000 3/30000 820.0 0.532 0.532 0.532 -0.000 0.000 0.000 3/30000 830.0 0.526 0.526 0.526 -0.000 0.000 0.000 3/30000 840.0 0.519 0.519 0.519 -0.000 0.000 0.000 3/30000 850.0 0.513 0.513 0.513 -0.000 0.000 0.000 3/30000 860.0 0.507 0.507 0.507 -0.000 0.000 0.000 3/30000 870.0 0.502 0.502 0.502 -0.000 0.000 0.000 3/30000 880.0 0.496 0.496 0.496 -0.000 0.000 0.000 3/30000 890.0 0.490 0.490 0.490 -0.000 0.000 0.000 3/30000 900.0 0.485 0.485 0.485 -0.000 0.000 0.000 3/30000 910.0 0.480 0.480 0.480 -0.000 0.000 0.000 3/30000 920.0 0.475 0.475 0.475 -0.000 0.000 0.000 3/30000 930.0 0.469 0.469 0.469 -0.000 0.000 0.000 3/30000 940.0 0.464 0.464 0.464 -0.000 0.000 0.000 3/30000 950.0 0.460 0.460 0.460 -0.000 0.000 0.000 3/30000 960.0 0.455 0.455 0.455 -0.000 0.000 0.000 3/30000 970.0 0.450 0.450 0.450 -0.000 0.000 0.000 3/30000 980.0 0.446 0.446 0.446 -0.000 0.000 0.000 3/30000 990.0 0.441 0.441 0.441 -0.000 0.000 0.000 3/30000 1000.0 0.437 0.437 0.437 -0.000 0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|