----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:21:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.571083145000000 4.571083145000000 b 4.571083145000000 0.000000000000000 4.571083145000000 c 4.571083145000000 4.571083145000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *4 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 *5 F 0.75269908270889 0.24730091729111 0.24730091729111 18.998 6 F 0.75269908270889 0.75269908270889 0.24730091729111 18.998 7 F 0.24730091729111 0.75269908270889 0.75269908270889 18.998 8 F 0.75269908270889 0.24730091729111 0.75269908270889 18.998 9 F 0.24730091729111 0.75269908270889 0.24730091729111 18.998 10 F 0.24730091729111 0.24730091729111 0.75269908270889 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.142166290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.142166290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.142166290000000 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 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 4 14 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 4 15 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 4 16 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 4 *17 F 0.24730091729111 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.75269908270889 18.998 > 6 19 F 0.75269908270889 0.00000000000000 0.00000000000000 18.998 > 7 20 F 0.50000000000000 0.25269908270889 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.74730091729111 0.00000000000000 18.998 > 9 22 F 0.50000000000000 0.00000000000000 0.74730091729111 18.998 > 10 23 F 0.24730091729111 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.25269908270889 18.998 > 6 25 F 0.75269908270889 0.50000000000000 0.50000000000000 18.998 > 7 26 F 0.50000000000000 0.75269908270889 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.24730091729111 0.50000000000000 18.998 > 9 28 F 0.50000000000000 0.50000000000000 0.24730091729111 18.998 > 10 29 F 0.74730091729111 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.50000000000000 0.00000000000000 0.25269908270889 18.998 > 6 31 F 0.25269908270889 0.00000000000000 0.50000000000000 18.998 > 7 32 F 0.00000000000000 0.25269908270889 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.74730091729111 0.50000000000000 18.998 > 9 34 F 0.00000000000000 0.00000000000000 0.24730091729111 18.998 > 10 35 F 0.74730091729111 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.50000000000000 0.50000000000000 0.75269908270889 18.998 > 6 37 F 0.25269908270889 0.50000000000000 0.00000000000000 18.998 > 7 38 F 0.00000000000000 0.75269908270889 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.24730091729111 0.00000000000000 18.998 > 9 40 F 0.00000000000000 0.50000000000000 0.74730091729111 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.142166290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.142166290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.142166290000000 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 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 4 14 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 4 15 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 4 16 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 4 *17 F 0.24730091729111 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.75269908270889 18.998 > 6 19 F 0.75269908270889 0.00000000000000 0.00000000000000 18.998 > 7 20 F 0.50000000000000 0.25269908270889 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.74730091729111 0.00000000000000 18.998 > 9 22 F 0.50000000000000 0.00000000000000 0.74730091729111 18.998 > 10 23 F 0.24730091729111 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.00000000000000 0.50000000000000 0.25269908270889 18.998 > 6 25 F 0.75269908270889 0.50000000000000 0.50000000000000 18.998 > 7 26 F 0.50000000000000 0.75269908270889 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.24730091729111 0.50000000000000 18.998 > 9 28 F 0.50000000000000 0.50000000000000 0.24730091729111 18.998 > 10 29 F 0.74730091729111 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.50000000000000 0.00000000000000 0.25269908270889 18.998 > 6 31 F 0.25269908270889 0.00000000000000 0.50000000000000 18.998 > 7 32 F 0.00000000000000 0.25269908270889 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.74730091729111 0.50000000000000 18.998 > 9 34 F 0.00000000000000 0.00000000000000 0.24730091729111 18.998 > 10 35 F 0.74730091729111 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.50000000000000 0.50000000000000 0.75269908270889 18.998 > 6 37 F 0.25269908270889 0.50000000000000 0.00000000000000 18.998 > 7 38 F 0.00000000000000 0.75269908270889 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.24730091729111 0.00000000000000 18.998 > 9 40 F 0.00000000000000 0.50000000000000 0.74730091729111 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 -------------------------- Born effective charges -------------------------- 1 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 2 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 3 Na 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 4 Bi 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 5 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 6 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 7 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 8 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 9 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 10 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 80 / 80 - Time: 0.007 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- 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 2026-01-08 16:21:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:21:51]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.571083145000000 4.571083145000000 b 4.571083145000000 0.000000000000000 4.571083145000000 c 4.571083145000000 4.571083145000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 5 F 0.75269908270889 0.24730091729111 0.24730091729111 18.998 6 F 0.75269908270889 0.75269908270889 0.24730091729111 18.998 7 F 0.24730091729111 0.75269908270889 0.75269908270889 18.998 8 F 0.75269908270889 0.24730091729111 0.75269908270889 18.998 9 F 0.24730091729111 0.75269908270889 0.24730091729111 18.998 10 F 0.24730091729111 0.24730091729111 0.75269908270889 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.142166290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.142166290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.142166290000000 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 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 13 14 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 13 15 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 13 16 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 13 17 F 0.24730091729111 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.00000000000000 0.00000000000000 0.75269908270889 18.998 > 18 19 F 0.75269908270889 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.25269908270889 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.74730091729111 0.00000000000000 18.998 > 21 22 F 0.50000000000000 0.00000000000000 0.74730091729111 18.998 > 22 23 F 0.24730091729111 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.00000000000000 0.50000000000000 0.25269908270889 18.998 > 18 25 F 0.75269908270889 0.50000000000000 0.50000000000000 18.998 > 19 26 F 0.50000000000000 0.75269908270889 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.24730091729111 0.50000000000000 18.998 > 21 28 F 0.50000000000000 0.50000000000000 0.24730091729111 18.998 > 22 29 F 0.74730091729111 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.50000000000000 0.00000000000000 0.25269908270889 18.998 > 18 31 F 0.25269908270889 0.00000000000000 0.50000000000000 18.998 > 19 32 F 0.00000000000000 0.25269908270889 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.74730091729111 0.50000000000000 18.998 > 21 34 F 0.00000000000000 0.00000000000000 0.24730091729111 18.998 > 22 35 F 0.74730091729111 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.50000000000000 0.50000000000000 0.75269908270889 18.998 > 18 37 F 0.25269908270889 0.50000000000000 0.00000000000000 18.998 > 19 38 F 0.00000000000000 0.75269908270889 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.24730091729111 0.00000000000000 18.998 > 21 40 F 0.00000000000000 0.50000000000000 0.74730091729111 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 -------------------------- Born effective charges -------------------------- 1 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 2 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 3 Na 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 4 Bi 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 5 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 6 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 7 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 8 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 9 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 10 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 ---------------------------------------------------------------------------- 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: -0.00000126 (xzy) -0.00000126 (xzy) -0.00000126 (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 2026-01-08 16:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:21:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.571083145000000 4.571083145000000 b 4.571083145000000 0.000000000000000 4.571083145000000 c 4.571083145000000 4.571083145000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 5 F 0.75269908270889 0.24730091729111 0.24730091729111 18.998 6 F 0.75269908270889 0.75269908270889 0.24730091729111 18.998 7 F 0.24730091729111 0.75269908270889 0.75269908270889 18.998 8 F 0.75269908270889 0.24730091729111 0.75269908270889 18.998 9 F 0.24730091729111 0.75269908270889 0.24730091729111 18.998 10 F 0.24730091729111 0.24730091729111 0.75269908270889 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.142166290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.142166290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.142166290000000 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 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 13 14 Bi 0.00000000000000 0.50000000000000 0.50000000000000 208.980 > 13 15 Bi 0.50000000000000 0.00000000000000 0.50000000000000 208.980 > 13 16 Bi 0.50000000000000 0.50000000000000 0.00000000000000 208.980 > 13 17 F 0.24730091729111 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.00000000000000 0.00000000000000 0.75269908270889 18.998 > 18 19 F 0.75269908270889 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.25269908270889 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.74730091729111 0.00000000000000 18.998 > 21 22 F 0.50000000000000 0.00000000000000 0.74730091729111 18.998 > 22 23 F 0.24730091729111 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.00000000000000 0.50000000000000 0.25269908270889 18.998 > 18 25 F 0.75269908270889 0.50000000000000 0.50000000000000 18.998 > 19 26 F 0.50000000000000 0.75269908270889 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.24730091729111 0.50000000000000 18.998 > 21 28 F 0.50000000000000 0.50000000000000 0.24730091729111 18.998 > 22 29 F 0.74730091729111 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.50000000000000 0.00000000000000 0.25269908270889 18.998 > 18 31 F 0.25269908270889 0.00000000000000 0.50000000000000 18.998 > 19 32 F 0.00000000000000 0.25269908270889 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.74730091729111 0.50000000000000 18.998 > 21 34 F 0.00000000000000 0.00000000000000 0.24730091729111 18.998 > 22 35 F 0.74730091729111 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.50000000000000 0.50000000000000 0.75269908270889 18.998 > 18 37 F 0.25269908270889 0.50000000000000 0.00000000000000 18.998 > 19 38 F 0.00000000000000 0.75269908270889 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.24730091729111 0.00000000000000 18.998 > 21 40 F 0.00000000000000 0.50000000000000 0.74730091729111 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 0.0000000 0.0000000 0.0000000 2.5105641 -------------------------- Born effective charges -------------------------- 1 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 2 Cs 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 0.0000000 0.0000000 0.0000000 1.3198537 3 Na 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 0.0000000 0.0000000 0.0000000 1.2847236 4 Bi 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 0.0000000 0.0000000 0.0000000 3.6104867 5 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 6 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 7 F -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 8 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 9 F -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 0.0000000 0.0000000 0.0000000 -0.9082252 10 F -0.9082252 0.0000000 0.0000000 0.0000000 -0.9082252 0.0000000 0.0000000 0.0000000 -1.9510084 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000126 (xzy) -0.00000126 (xzy) -0.00000126 (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 ... [ 9 9 9 ] 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: 0.72, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 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 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 13.773 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -11.856 11.856 11.856) 20.535 0.448 ( -11.856 11.856 11.856) 20.535 0.619 ( -16.408 16.408 16.408) 28.420 1.276 ( -4.252 4.252 4.252) 7.364 1.276 ( -4.252 4.252 4.252) 7.364 1.300 ( -5.489 5.489 5.489) 9.507 1.699 ( 1.349 -1.349 -1.349) 2.337 1.712 ( 0.670 -0.670 -0.670) 1.161 1.712 ( 0.670 -0.670 -0.670) 1.161 1.951 ( -1.655 1.655 1.655) 2.866 1.951 ( -1.655 1.655 1.655) 2.866 2.329 ( 0.768 -0.768 -0.768) 1.330 2.863 ( 1.550 -1.550 -1.550) 2.685 2.949 ( -2.572 2.572 2.572) 4.455 2.949 ( -2.572 2.572 2.572) 4.455 3.356 ( 0.726 -0.726 -0.726) 1.257 3.356 ( 0.726 -0.726 -0.726) 1.257 4.271 ( -0.399 0.399 0.399) 0.691 4.891 ( 1.506 -1.506 -1.506) 2.608 4.891 ( 1.506 -1.506 -1.506) 2.608 4.925 ( -0.218 0.218 0.218) 0.378 5.983 ( 0.762 -0.762 -0.762) 1.320 5.983 ( 0.762 -0.762 -0.762) 1.320 6.421 ( -2.060 2.060 2.060) 3.568 9.550 ( -0.402 0.402 0.402) 0.696 9.550 ( -0.402 0.402 0.402) 0.696 10.888 ( 0.043 -0.043 -0.043) 0.074 10.888 ( 0.043 -0.043 -0.043) 0.074 12.030 ( 1.625 -1.625 -1.625) 2.814 13.750 ( 1.212 -1.212 -1.212) 2.098 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -9.655 9.655 9.655) 16.723 0.846 ( -9.655 9.655 9.655) 16.723 1.171 ( -13.467 13.467 13.467) 23.325 1.477 ( -6.454 6.454 6.454) 11.180 1.477 ( -6.454 6.454 6.454) 11.180 1.558 ( -8.165 8.165 8.165) 14.143 1.639 ( 1.708 -1.708 -1.708) 2.958 1.679 ( 1.078 -1.078 -1.078) 1.867 1.679 ( 1.078 -1.078 -1.078) 1.867 2.037 ( -2.917 2.917 2.917) 5.052 2.037 ( -2.917 2.917 2.917) 5.052 2.292 ( 1.104 -1.104 -1.104) 1.912 2.779 ( 3.091 -3.091 -3.091) 5.354 2.987 ( 1.735 -1.735 -1.735) 3.005 2.987 ( 1.735 -1.735 -1.735) 3.005 3.402 ( -4.237 4.237 4.237) 7.339 3.402 ( -4.237 4.237 4.237) 7.339 4.298 ( -1.118 1.118 1.118) 1.936 4.809 ( 2.987 -2.987 -2.987) 5.173 4.809 ( 2.987 -2.987 -2.987) 5.173 4.918 ( 0.812 -0.812 -0.812) 1.406 5.945 ( 1.244 -1.244 -1.244) 2.154 5.945 ( 1.244 -1.244 -1.244) 2.154 6.530 ( -3.761 3.761 3.761) 6.513 9.571 ( -0.720 0.720 0.720) 1.248 9.571 ( -0.720 0.720 0.720) 1.248 10.884 ( 0.158 -0.158 -0.158) 0.273 10.884 ( 0.158 -0.158 -0.158) 0.273 11.950 ( 2.596 -2.596 -2.596) 4.496 13.691 ( 1.941 -1.941 -1.941) 3.362 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -5.861 5.861 5.861) 10.151 1.131 ( -5.861 5.861 5.861) 10.151 1.546 ( -4.508 4.508 4.508) 7.808 1.604 ( -1.962 1.962 1.962) 3.399 1.629 ( 0.991 -0.991 -0.991) 1.717 1.629 ( 0.991 -0.991 -0.991) 1.717 1.737 ( -6.923 6.923 6.923) 11.992 1.737 ( -6.923 6.923 6.923) 11.992 1.866 ( -8.412 8.412 8.412) 14.569 2.151 ( -3.149 3.149 3.149) 5.454 2.151 ( -3.149 3.149 3.149) 5.454 2.271 ( -0.299 0.299 0.299) 0.518 2.638 ( 4.571 -4.571 -4.571) 7.917 2.842 ( 5.370 -5.370 -5.370) 9.301 2.842 ( 5.370 -5.370 -5.370) 9.301 3.626 ( -6.958 6.958 6.958) 12.051 3.626 ( -6.958 6.958 6.958) 12.051 4.348 ( -1.518 1.518 1.518) 2.629 4.679 ( 3.960 -3.960 -3.960) 6.859 4.679 ( 3.960 -3.960 -3.960) 6.859 4.866 ( 1.875 -1.875 -1.875) 3.248 5.899 ( 1.191 -1.191 -1.191) 2.063 5.899 ( 1.191 -1.191 -1.191) 2.063 6.675 ( -3.815 3.815 3.815) 6.609 9.599 ( -0.742 0.742 0.742) 1.285 9.599 ( -0.742 0.742 0.742) 1.285 10.877 ( 0.235 -0.235 -0.235) 0.407 10.877 ( 0.235 -0.235 -0.235) 0.407 11.854 ( 2.412 -2.412 -2.412) 4.179 13.620 ( 1.793 -1.793 -1.793) 3.106 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -1.945 1.945 1.945) 3.368 1.273 ( -1.945 1.945 1.945) 3.368 1.559 ( 0.097 -0.097 -0.097) 0.168 1.594 ( 0.639 -0.639 -0.639) 1.106 1.594 ( 0.639 -0.639 -0.639) 1.106 1.720 ( -1.322 1.322 1.322) 2.290 1.956 ( -3.908 3.908 3.908) 6.768 1.956 ( -3.908 3.908 3.908) 6.768 2.149 ( -6.564 6.564 6.564) 11.370 2.252 ( -2.128 2.128 2.128) 3.686 2.252 ( -2.128 2.128 2.128) 3.686 2.310 ( -1.175 1.175 1.175) 2.035 2.453 ( 5.165 -5.165 -5.165) 8.947 2.650 ( 4.075 -4.075 -4.075) 7.057 2.650 ( 4.075 -4.075 -4.075) 7.057 3.841 ( -3.811 3.811 3.811) 6.600 3.841 ( -3.811 3.811 3.811) 6.600 4.395 ( -0.820 0.820 0.820) 1.420 4.548 ( 2.535 -2.535 -2.535) 4.390 4.548 ( 2.535 -2.535 -2.535) 4.390 4.804 ( 1.136 -1.136 -1.136) 1.967 5.866 ( 0.502 -0.502 -0.502) 0.869 5.866 ( 0.502 -0.502 -0.502) 0.869 6.780 ( -1.621 1.621 1.621) 2.807 9.619 ( -0.322 0.322 0.322) 0.558 9.619 ( -0.322 0.322 0.322) 0.558 10.870 ( 0.119 -0.119 -0.119) 0.206 10.870 ( 0.119 -0.119 -0.119) 0.206 11.789 ( 0.993 -0.993 -0.993) 1.720 13.571 ( 0.731 -0.731 -0.731) 1.266 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 0.000 16.097) 16.097 0.399 ( -0.000 0.000 16.097) 16.097 0.831 ( -0.000 0.000 31.165) 31.165 1.226 ( -0.000 0.000 2.529) 2.529 1.356 ( -0.000 0.000 12.489) 12.489 1.356 ( -0.000 0.000 12.489) 12.489 1.692 ( 0.000 -0.000 -2.673) 2.673 1.702 ( 0.000 -0.000 -1.808) 1.808 1.702 ( 0.000 -0.000 -1.808) 1.808 1.925 ( -0.000 0.000 0.330) 0.330 1.925 ( -0.000 0.000 0.330) 0.330 2.420 ( -0.000 0.000 5.657) 5.657 2.933 ( -0.000 0.000 3.288) 3.288 2.933 ( -0.000 0.000 3.288) 3.288 2.943 ( -0.000 0.000 4.027) 4.027 3.383 ( -0.000 0.000 0.361) 0.361 3.383 ( -0.000 0.000 0.361) 0.361 4.194 ( 0.000 -0.000 -5.929) 5.929 4.823 ( 0.000 -0.000 -7.468) 7.468 4.823 ( 0.000 -0.000 -7.468) 7.468 5.044 ( -0.000 0.000 9.840) 9.840 6.018 ( -0.000 0.000 1.437) 1.437 6.018 ( -0.000 0.000 1.437) 1.437 6.346 ( 0.000 -0.000 -2.538) 2.538 9.555 ( -0.000 0.000 1.030) 1.030 9.555 ( -0.000 0.000 1.030) 1.030 10.830 ( 0.000 -0.000 -4.588) 4.588 10.888 ( 0.000 -0.000 -0.037) 0.037 12.071 ( -0.000 0.000 0.896) 0.896 13.743 ( 0.000 -0.000 -2.412) 2.412 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -8.039 8.039 12.014) 16.540 0.743 ( -10.204 10.204 11.636) 18.537 1.216 ( -3.213 3.213 23.680) 24.112 1.327 ( -5.149 5.149 2.644) 7.747 1.561 ( -2.274 2.274 15.966) 16.287 1.574 ( -3.411 3.411 15.177) 15.925 1.634 ( 1.032 -1.032 -3.559) 3.847 1.672 ( 0.364 -0.364 -2.029) 2.093 1.686 ( -0.131 0.131 -1.654) 1.665 1.960 ( -2.476 2.476 0.488) 3.535 1.972 ( -3.266 3.266 -0.422) 4.637 2.437 ( 4.114 -4.114 7.104) 9.182 2.856 ( 5.281 -5.281 0.833) 7.515 2.987 ( 0.805 -0.805 1.917) 2.230 3.084 ( -1.101 1.101 6.259) 6.449 3.331 ( 1.035 -1.035 -0.025) 1.463 3.401 ( -1.886 1.886 2.380) 3.575 4.179 ( -4.634 4.634 -7.529) 9.982 4.713 ( 0.189 -0.189 -9.986) 9.989 4.743 ( -1.757 1.757 -9.492) 9.812 5.122 ( 4.882 -4.882 11.972) 13.821 5.980 ( 3.160 -3.160 1.547) 4.729 6.015 ( 1.647 -1.647 1.449) 2.743 6.410 ( -5.961 5.961 -1.690) 8.597 9.574 ( -0.303 0.303 1.339) 1.406 9.577 ( -0.419 0.419 1.862) 1.954 10.797 ( -2.322 2.322 -6.682) 7.445 10.886 ( 0.118 -0.118 -0.091) 0.190 12.035 ( 3.617 -3.617 1.716) 5.395 13.695 ( 0.997 -0.997 -3.169) 3.468 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -7.723 7.723 7.767) 13.402 1.080 ( -6.979 6.979 7.727) 12.535 1.512 ( -7.795 7.795 1.047) 11.074 1.520 ( -3.099 3.099 9.401) 10.372 1.574 ( 0.019 -0.019 -1.421) 1.422 1.630 ( 0.284 -0.284 -2.541) 2.572 1.668 ( 0.228 -0.228 0.979) 1.031 1.844 ( -2.787 2.787 18.221) 18.642 1.873 ( -4.509 4.509 16.167) 17.379 2.054 ( -4.348 4.348 1.131) 6.252 2.056 ( -4.397 4.397 -1.130) 6.321 2.419 ( 4.242 -4.242 7.286) 9.438 2.706 ( 6.090 -6.090 -2.449) 8.954 2.847 ( 6.615 -6.615 -6.962) 11.662 3.065 ( 6.936 -6.936 3.978) 10.585 3.444 ( -7.653 7.653 2.305) 11.065 3.582 ( -7.022 7.022 6.276) 11.747 4.208 ( -5.210 5.210 -8.171) 11.002 4.579 ( 0.209 -0.209 -10.618) 10.622 4.677 ( -1.788 1.788 -8.139) 8.522 5.089 ( 8.970 -8.970 10.482) 16.456 5.935 ( 2.609 -2.609 2.973) 4.738 5.976 ( 2.701 -2.701 0.984) 3.944 6.554 ( -6.740 6.740 -1.057) 9.591 9.600 ( -0.423 0.423 1.277) 1.411 9.620 ( -0.305 0.305 3.523) 3.549 10.768 ( -2.984 2.984 -8.805) 9.764 10.880 ( 0.243 -0.243 -0.125) 0.366 11.959 ( 4.653 -4.653 3.096) 7.272 13.626 ( 1.277 -1.277 -3.200) 3.675 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -3.762 3.762 4.186) 6.770 1.260 ( -2.386 2.386 3.558) 4.904 1.517 ( -0.284 0.284 -3.218) 3.243 1.586 ( 0.138 -0.138 -2.032) 2.042 1.624 ( -0.313 0.313 0.624) 0.765 1.729 ( 0.033 -0.033 4.585) 4.585 1.742 ( -10.047 10.047 -0.589) 14.221 2.083 ( 0.924 -0.924 12.677) 12.744 2.122 ( -2.831 2.831 6.096) 7.293 2.169 ( -4.350 4.350 1.568) 6.348 2.218 ( -4.059 4.059 9.676) 11.251 2.411 ( 3.379 -3.379 5.403) 7.213 2.517 ( 5.328 -5.328 -3.609) 8.354 2.601 ( 2.288 -2.288 -9.313) 9.860 2.894 ( 10.185 -10.185 3.294) 14.776 3.675 ( -8.446 8.446 1.285) 12.014 3.792 ( -4.715 4.715 0.786) 6.715 4.211 ( -4.585 4.585 -11.697) 13.374 4.480 ( -1.299 1.299 -5.547) 5.843 4.652 ( -1.533 1.533 -1.798) 2.816 4.957 ( 10.098 -10.098 6.946) 15.881 5.916 ( 2.624 -2.624 0.260) 3.720 5.928 ( 2.307 -2.307 5.654) 6.527 6.683 ( -5.195 5.195 -2.765) 7.850 9.621 ( -0.192 0.192 0.714) 0.764 9.669 ( 0.896 -0.896 5.289) 5.439 10.733 ( -4.101 4.101 -10.624) 12.104 10.873 ( 0.220 -0.220 0.022) 0.312 11.897 ( 4.375 -4.375 5.053) 7.989 13.567 ( 0.553 -0.553 -2.372) 2.498 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 1.302 -1.302 -1.683) 2.495 1.303 ( 0.614 -0.614 0.935) 1.276 1.500 ( -1.419 1.419 -2.647) 3.321 1.576 ( -0.864 0.864 -0.698) 1.407 1.637 ( 0.731 -0.731 2.038) 2.286 1.741 ( 1.166 -1.166 1.067) 1.964 1.957 ( -6.208 6.208 -0.300) 8.785 2.026 ( 6.754 -6.754 -5.188) 10.870 2.183 ( 1.063 -1.063 -4.038) 4.308 2.193 ( 1.541 -1.541 -3.429) 4.063 2.244 ( 2.459 -2.459 -0.342) 3.495 2.366 ( 0.796 -0.796 0.248) 1.153 2.553 ( -0.407 0.407 12.967) 12.980 2.681 ( -4.107 4.107 11.783) 13.137 2.684 ( 7.421 -7.421 2.474) 10.783 3.773 ( 0.582 -0.582 -10.904) 10.935 3.830 ( -3.281 3.281 -2.489) 5.266 4.163 ( -5.579 5.579 -13.786) 15.884 4.545 ( -3.960 3.960 4.211) 7.006 4.690 ( 2.634 -2.634 6.267) 7.290 4.816 ( 3.490 -3.490 1.649) 5.205 5.865 ( 1.300 -1.300 -0.455) 1.895 5.958 ( 2.192 -2.192 8.170) 8.739 6.720 ( -2.162 2.162 -6.186) 6.901 9.623 ( 0.307 -0.307 -0.086) 0.443 9.694 ( 2.696 -2.696 5.601) 6.775 10.721 ( -5.502 5.502 -10.380) 12.973 10.871 ( 0.041 -0.041 0.271) 0.277 11.875 ( 3.053 -3.053 6.349) 7.678 13.550 ( -0.852 0.852 -0.947) 1.532 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 4.897 -4.897 -8.478) 10.947 1.237 ( 4.508 -4.508 -1.238) 6.494 1.522 ( -2.345 2.345 -1.469) 3.627 1.608 ( -1.621 1.621 0.366) 2.322 1.621 ( 2.675 -2.675 -0.535) 3.820 1.692 ( 3.072 -3.072 0.205) 4.350 1.773 ( 6.240 -6.240 -7.112) 11.333 1.890 ( 7.876 -7.876 -3.618) 11.711 2.047 ( 6.444 -6.444 -1.469) 9.231 2.079 ( 2.074 -2.074 -6.041) 6.715 2.244 ( 1.780 -1.780 -0.377) 2.546 2.352 ( 1.776 -1.776 2.250) 3.372 2.532 ( -1.688 1.688 0.562) 2.452 2.819 ( -2.253 2.253 12.728) 13.121 2.939 ( -2.171 2.171 15.972) 16.265 3.563 ( 2.699 -2.699 -14.714) 15.201 3.732 ( 4.438 -4.438 -8.588) 10.637 4.187 ( -6.841 6.841 -9.443) 13.520 4.637 ( 3.227 -3.227 2.752) 5.329 4.711 ( -3.572 3.572 6.148) 7.957 4.873 ( -2.428 2.428 3.769) 5.099 5.848 ( -0.635 0.635 -0.897) 1.270 6.012 ( 2.333 -2.333 9.426) 9.987 6.643 ( 0.483 -0.483 -9.037) 9.062 9.606 ( 0.728 -0.728 -0.578) 1.180 9.674 ( 3.563 -3.563 3.902) 6.373 10.748 ( -5.582 5.582 -7.574) 10.939 10.877 ( -0.116 0.116 0.350) 0.386 11.901 ( 1.066 -1.066 5.954) 6.142 13.584 ( -2.120 2.120 0.315) 3.015 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 7.924 -7.924 -11.523) 16.074 1.056 ( 8.902 -8.902 -1.762) 12.712 1.416 ( 11.806 -11.806 -2.404) 16.869 1.532 ( 6.796 -6.796 -4.445) 10.590 1.580 ( -2.893 2.893 -0.717) 4.154 1.619 ( 6.061 -6.061 -2.547) 8.942 1.670 ( 1.084 -1.084 -0.325) 1.567 1.679 ( 0.044 -0.044 1.378) 1.379 1.791 ( 12.318 -12.318 -0.419) 17.425 1.976 ( 0.887 -0.887 -4.659) 4.825 2.146 ( 4.835 -4.835 -0.052) 6.838 2.349 ( 1.038 -1.038 2.878) 3.231 2.674 ( -7.325 7.325 -0.341) 10.365 2.985 ( 0.554 -0.554 9.092) 9.126 3.134 ( 2.070 -2.070 13.359) 13.676 3.338 ( 1.311 -1.311 -11.381) 11.531 3.492 ( 4.853 -4.853 -8.407) 10.853 4.219 ( -3.182 3.182 -5.331) 6.977 4.654 ( -3.345 3.345 -0.536) 4.761 4.843 ( -2.118 2.118 3.840) 4.871 4.957 ( -0.628 0.628 2.990) 3.119 5.873 ( -2.129 2.129 -0.757) 3.105 6.060 ( 2.726 -2.726 7.821) 8.720 6.508 ( 1.266 -1.266 -8.181) 8.375 9.579 ( 0.816 -0.816 -0.484) 1.252 9.625 ( 2.975 -2.975 1.632) 4.512 10.798 ( -4.031 4.031 -3.852) 6.880 10.883 ( -0.129 0.129 0.188) 0.261 11.959 ( -0.716 0.716 3.795) 3.928 13.650 ( -2.603 2.603 0.664) 3.740 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 10.343 -10.343 -0.000) 14.627 0.768 ( 13.503 -13.503 -0.000) 19.096 1.019 ( 18.336 -18.336 -0.000) 25.930 1.349 ( 5.735 -5.735 -0.000) 8.110 1.404 ( 7.569 -7.569 -0.000) 10.705 1.495 ( 10.972 -10.972 -0.000) 15.517 1.649 ( -2.766 2.766 0.000) 3.911 1.697 ( -1.122 1.122 0.000) 1.587 1.699 ( -0.747 0.747 0.000) 1.057 1.929 ( 0.388 -0.388 -0.000) 0.548 2.032 ( 4.227 -4.227 -0.000) 5.978 2.355 ( 0.414 -0.414 -0.000) 0.586 2.821 ( -4.286 4.286 0.000) 6.062 2.973 ( 3.158 -3.158 -0.000) 4.467 3.087 ( 6.835 -6.835 -0.000) 9.667 3.293 ( -2.236 2.236 0.000) 3.162 3.391 ( 0.600 -0.600 -0.000) 0.849 4.236 ( -1.360 1.360 0.000) 1.923 4.761 ( -5.260 5.260 0.000) 7.439 4.903 ( -0.891 0.891 0.000) 1.259 4.967 ( 1.120 -1.120 -0.000) 1.584 5.926 ( -2.462 2.462 0.000) 3.482 6.049 ( 2.271 -2.271 -0.000) 3.212 6.423 ( 1.156 -1.156 -0.000) 1.635 9.558 ( 0.624 -0.624 -0.000) 0.883 9.577 ( 1.690 -1.690 -0.000) 2.391 10.848 ( -2.059 2.059 0.000) 2.912 10.887 ( -0.072 0.072 0.000) 0.101 12.013 ( -1.484 1.484 0.000) 2.099 13.715 ( -2.207 2.207 0.000) 3.122 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -0.000 0.000 14.132) 14.132 0.770 ( -0.000 0.000 14.132) 14.132 1.304 ( -0.000 0.000 3.642) 3.642 1.473 ( -0.000 0.000 21.445) 21.445 1.602 ( 0.000 -0.000 -4.476) 4.476 1.634 ( 0.000 -0.000 -2.494) 2.494 1.634 ( 0.000 -0.000 -2.494) 2.494 1.753 ( -0.000 0.000 17.860) 17.860 1.753 ( -0.000 0.000 17.860) 17.860 1.933 ( -0.000 0.000 0.369) 0.369 1.933 ( -0.000 0.000 0.369) 0.369 2.551 ( -0.000 0.000 3.134) 3.134 3.038 ( -0.000 0.000 4.948) 4.948 3.038 ( -0.000 0.000 4.948) 4.948 3.069 ( -0.000 0.000 5.901) 5.901 3.389 ( -0.000 0.000 0.071) 0.071 3.389 ( -0.000 0.000 0.071) 0.071 3.975 ( 0.000 -0.000 -11.627) 11.627 4.582 ( 0.000 -0.000 -11.755) 11.755 4.582 ( 0.000 -0.000 -11.755) 11.755 5.352 ( -0.000 0.000 14.337) 14.337 6.053 ( -0.000 0.000 1.210) 1.210 6.053 ( -0.000 0.000 1.210) 1.210 6.304 ( 0.000 -0.000 -0.118) 0.118 9.588 ( -0.000 0.000 1.528) 1.528 9.588 ( -0.000 0.000 1.528) 1.528 10.682 ( 0.000 -0.000 -7.091) 7.091 10.887 ( 0.000 -0.000 -0.056) 0.056 12.104 ( -0.000 0.000 1.787) 1.787 13.664 ( 0.000 -0.000 -3.814) 3.814 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -4.081 4.081 10.831) 12.272 1.019 ( -6.105 6.105 10.574) 13.651 1.395 ( -3.696 3.696 2.696) 5.881 1.533 ( 0.819 -0.819 -4.044) 4.207 1.591 ( 0.032 -0.032 -1.022) 1.023 1.596 ( -0.051 0.051 -3.416) 3.416 1.716 ( -0.696 0.696 12.770) 12.808 1.963 ( -2.624 2.624 0.703) 3.777 1.971 ( -3.242 3.242 1.046) 4.703 2.014 ( -1.859 1.859 18.766) 18.950 2.018 ( -2.017 2.017 19.038) 19.251 2.535 ( 1.690 -1.690 -1.318) 2.729 2.892 ( 9.232 -9.232 1.803) 13.181 3.006 ( 8.705 -8.705 -0.732) 12.333 3.233 ( 1.302 -1.302 5.622) 5.916 3.353 ( -1.420 1.420 2.191) 2.972 3.454 ( -6.602 6.602 1.481) 9.453 3.939 ( -6.518 6.518 -11.271) 14.560 4.438 ( -0.399 0.399 -11.868) 11.882 4.482 ( -3.597 3.597 -11.140) 12.247 5.434 ( 7.013 -7.013 12.426) 15.898 6.043 ( 1.760 -1.760 0.720) 2.591 6.045 ( 1.710 -1.710 3.626) 4.358 6.384 ( -5.174 5.174 -0.086) 7.318 9.609 ( -0.183 0.183 1.412) 1.436 9.633 ( -1.800 1.800 2.559) 3.609 10.605 ( -0.898 0.898 -8.365) 8.461 10.884 ( 0.156 -0.156 -0.050) 0.226 12.093 ( 2.678 -2.678 2.787) 4.703 13.607 ( 0.732 -0.732 -3.780) 3.919 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -4.286 4.286 6.620) 8.976 1.246 ( -3.342 3.342 5.791) 7.475 1.476 ( 0.113 -0.113 -3.314) 3.317 1.530 ( -5.298 5.298 0.310) 7.500 1.561 ( -1.056 1.056 -2.906) 3.267 1.586 ( -1.765 1.765 -2.148) 3.294 1.833 ( 1.952 -1.952 7.716) 8.195 2.053 ( -4.262 4.262 0.739) 6.072 2.078 ( -4.259 4.259 1.277) 6.157 2.281 ( 0.021 -0.021 11.354) 11.354 2.309 ( -3.019 3.019 18.094) 18.591 2.492 ( -2.176 2.176 1.205) 3.304 2.669 ( 9.120 -9.120 -0.375) 12.902 2.674 ( 13.034 -13.034 -3.795) 18.819 3.160 ( 7.758 -7.758 3.510) 11.519 3.511 ( -6.695 6.695 2.970) 9.923 3.644 ( -6.222 6.222 -2.557) 9.164 3.933 ( -4.915 4.915 -13.828) 15.476 4.352 ( -3.019 3.019 -6.649) 7.902 4.499 ( -6.263 6.263 -5.700) 10.533 5.327 ( 11.425 -11.425 8.161) 18.102 5.989 ( 2.932 -2.932 0.150) 4.149 6.071 ( 1.832 -1.832 7.424) 7.864 6.506 ( -5.550 5.550 -2.638) 8.280 9.627 ( -0.080 0.080 0.903) 0.910 9.735 ( -2.161 2.161 5.737) 6.500 10.513 ( -1.427 1.427 -11.083) 11.265 10.879 ( 0.211 -0.211 0.060) 0.304 12.059 ( 3.490 -3.490 4.307) 6.550 13.547 ( 0.606 -0.606 -3.065) 3.183 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 1.319 -1.319 -0.336) 1.895 1.323 ( -0.911 0.911 2.860) 3.137 1.447 ( -0.569 0.569 -2.189) 2.332 1.537 ( -0.992 0.992 -1.840) 2.314 1.633 ( -2.503 2.503 0.308) 3.553 1.724 ( -9.502 9.502 -0.694) 13.455 1.824 ( 3.388 -3.388 3.159) 5.739 2.044 ( 3.934 -3.934 -9.874) 11.334 2.182 ( -2.238 2.238 1.578) 3.536 2.282 ( -1.114 1.114 0.235) 1.593 2.367 ( 8.565 -8.565 -1.348) 12.188 2.382 ( 7.600 -7.600 -1.048) 10.799 2.670 ( -3.205 3.205 16.309) 16.927 2.756 ( -5.089 5.089 18.450) 19.804 2.967 ( 10.810 -10.810 2.420) 15.479 3.624 ( -0.504 0.504 -12.838) 12.858 3.689 ( -5.431 5.431 -1.106) 7.760 3.853 ( -4.746 4.746 -15.785) 17.153 4.452 ( -6.623 6.623 1.777) 9.534 4.631 ( -6.858 6.858 -0.033) 9.698 5.105 ( 12.610 -12.610 4.492) 18.390 5.914 ( 2.927 -2.927 -0.295) 4.149 6.130 ( 2.041 -2.041 9.875) 10.289 6.562 ( -3.478 3.478 -6.775) 8.372 9.632 ( 0.303 -0.303 0.229) 0.485 9.847 ( 1.320 -1.320 9.122) 9.311 10.431 ( -4.879 4.879 -13.127) 14.830 10.877 ( 0.115 -0.115 0.217) 0.271 12.031 ( 3.416 -3.416 4.814) 6.820 13.514 ( -0.521 0.521 -1.755) 1.903 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 5.183 -5.183 -4.978) 8.860 1.318 ( 2.536 -2.536 0.256) 3.595 1.455 ( -1.679 1.679 -0.959) 2.560 1.563 ( -1.977 1.977 -0.284) 2.810 1.673 ( 0.507 -0.507 0.897) 1.149 1.776 ( 2.774 -2.774 1.209) 4.105 1.806 ( 4.506 -4.506 -6.655) 9.214 1.954 ( -8.453 8.453 0.045) 11.954 2.095 ( 8.964 -8.964 -2.184) 12.863 2.157 ( 7.194 -7.194 -0.832) 10.208 2.241 ( 0.042 -0.042 -0.051) 0.079 2.370 ( -1.542 1.542 0.186) 2.189 2.710 ( 11.375 -11.375 1.067) 16.122 2.953 ( -2.628 2.628 16.652) 17.062 3.102 ( -3.403 3.403 19.950) 20.522 3.419 ( 1.788 -1.788 -16.261) 16.456 3.620 ( -0.301 0.301 -16.367) 16.373 3.916 ( -7.757 7.757 -3.609) 11.549 4.647 ( -6.154 6.154 2.735) 9.123 4.799 ( -4.420 4.420 2.403) 6.697 4.855 ( 9.328 -9.328 1.081) 13.236 5.852 ( 1.599 -1.599 -0.407) 2.298 6.204 ( 2.580 -2.580 10.628) 11.237 6.512 ( -1.190 1.190 -9.806) 9.949 9.619 ( 0.715 -0.715 -0.150) 1.022 9.850 ( 5.761 -5.761 5.514) 9.837 10.472 ( -8.786 8.786 -7.665) 14.599 10.879 ( -0.028 0.028 0.208) 0.212 12.008 ( 2.575 -2.575 3.332) 4.936 13.531 ( -1.913 1.913 -0.439) 2.741 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 7.605 -7.605 -0.000) 10.754 1.221 ( 5.431 -5.431 -0.000) 7.680 1.503 ( -2.700 2.700 0.000) 3.819 1.612 ( -1.910 1.910 0.000) 2.701 1.622 ( 4.838 -4.838 -0.000) 6.842 1.653 ( 5.439 -5.439 -0.000) 7.692 1.717 ( 2.528 -2.528 -0.000) 3.575 1.841 ( 9.537 -9.537 -0.000) 13.487 2.007 ( 4.038 -4.038 -0.000) 5.711 2.034 ( 5.196 -5.196 -0.000) 7.348 2.238 ( 1.236 -1.236 -0.000) 1.749 2.383 ( 0.451 -0.451 -0.000) 0.638 2.535 ( 0.062 -0.062 -0.000) 0.088 3.166 ( 4.368 -4.368 -0.000) 6.178 3.195 ( -2.797 2.797 0.000) 3.956 3.338 ( 0.906 -0.906 -0.000) 1.281 3.431 ( 0.909 -0.909 -0.000) 1.285 4.066 ( -6.289 6.289 0.000) 8.894 4.667 ( 4.572 -4.572 -0.000) 6.466 4.792 ( -4.119 4.119 0.000) 5.826 4.928 ( -3.313 3.313 0.000) 4.685 5.835 ( -0.465 0.465 0.000) 0.657 6.209 ( 3.780 -3.780 -0.000) 5.345 6.450 ( -0.388 0.388 0.000) 0.548 9.597 ( 0.897 -0.897 -0.000) 1.268 9.740 ( 5.211 -5.211 -0.000) 7.369 10.631 ( -7.280 7.280 0.000) 10.295 10.882 ( -0.107 0.107 0.000) 0.151 11.986 ( 0.959 -0.959 -0.000) 1.356 13.588 ( -2.677 2.677 0.000) 3.786 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.000 0.000 10.590) 10.590 1.073 ( -0.000 0.000 10.590) 10.590 1.389 ( -0.000 0.000 3.009) 3.009 1.490 ( 0.000 -0.000 -4.374) 4.374 1.550 ( 0.000 -0.000 -3.844) 3.844 1.550 ( 0.000 -0.000 -3.844) 3.844 1.883 ( -0.000 0.000 12.525) 12.525 1.933 ( 0.000 -0.000 -0.018) 0.018 1.933 ( 0.000 -0.000 -0.018) 0.018 2.228 ( -0.000 0.000 19.539) 19.539 2.228 ( -0.000 0.000 19.539) 19.539 2.490 ( 0.000 -0.000 -8.466) 8.466 3.139 ( -0.000 0.000 2.146) 2.146 3.139 ( -0.000 0.000 2.146) 2.146 3.207 ( -0.000 0.000 4.952) 4.952 3.389 ( -0.000 0.000 0.286) 0.286 3.389 ( -0.000 0.000 0.286) 0.286 3.693 ( 0.000 -0.000 -9.928) 9.928 4.283 ( 0.000 -0.000 -12.027) 12.027 4.283 ( 0.000 -0.000 -12.027) 12.027 5.685 ( -0.000 0.000 11.989) 11.989 6.072 ( -0.000 0.000 0.389) 0.389 6.072 ( -0.000 0.000 0.389) 0.389 6.349 ( -0.000 0.000 3.355) 3.355 9.624 ( -0.000 0.000 1.295) 1.295 9.624 ( -0.000 0.000 1.295) 1.295 10.515 ( 0.000 -0.000 -6.063) 6.063 10.885 ( 0.000 -0.000 -0.049) 0.049 12.151 ( -0.000 0.000 1.855) 1.855 13.572 ( 0.000 -0.000 -3.464) 3.464 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -1.795 1.795 7.566) 7.980 1.242 ( -3.542 3.542 7.697) 9.184 1.440 ( 0.098 -0.098 -3.040) 3.043 1.448 ( -2.268 2.268 1.500) 3.541 1.508 ( -0.402 0.402 -3.714) 3.757 1.510 ( -0.843 0.843 -4.113) 4.282 1.962 ( -1.317 1.317 1.051) 2.138 1.981 ( -3.799 3.799 0.281) 5.380 1.990 ( 0.417 -0.417 6.650) 6.676 2.327 ( 2.724 -2.724 -9.513) 10.264 2.477 ( -1.533 1.533 17.855) 17.987 2.510 ( -3.818 3.818 16.297) 17.168 2.923 ( 10.920 -10.920 0.229) 15.445 2.971 ( 11.835 -11.835 -1.878) 16.842 3.343 ( 3.716 -3.716 3.152) 6.128 3.429 ( -3.228 3.228 3.270) 5.615 3.443 ( -7.193 7.193 -2.766) 10.542 3.666 ( -3.993 3.993 -10.735) 12.130 4.184 ( -3.044 3.044 -7.953) 9.044 4.244 ( -7.100 7.100 -7.557) 12.567 5.676 ( 9.244 -9.244 6.886) 14.775 6.051 ( 1.878 -1.878 0.076) 2.657 6.134 ( -2.802 2.802 3.173) 5.076 6.406 ( -1.479 1.479 1.544) 2.600 9.637 ( 0.007 -0.007 0.859) 0.859 9.693 ( -4.205 4.205 2.140) 6.320 10.425 ( 1.888 -1.888 -5.762) 6.351 10.883 ( 0.104 -0.104 -0.001) 0.147 12.155 ( 1.316 -1.316 2.022) 2.748 13.527 ( 0.574 -0.574 -2.565) 2.691 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.822 1.822 3.749) 4.549 1.346 ( 1.307 -1.307 2.065) 2.771 1.416 ( -0.268 0.268 -1.301) 1.355 1.485 ( -1.104 1.104 -2.505) 2.951 1.533 ( -4.752 4.752 -1.491) 6.884 1.539 ( -5.014 5.014 0.026) 7.091 1.956 ( 3.741 -3.741 2.615) 5.902 2.028 ( 1.812 -1.812 -4.510) 5.187 2.101 ( -4.931 4.931 0.544) 6.994 2.180 ( -2.241 2.241 -3.259) 4.546 2.602 ( 9.660 -9.660 2.292) 13.853 2.639 ( 11.480 -11.480 -0.280) 16.237 2.782 ( -2.018 2.018 10.657) 11.032 2.846 ( -5.479 5.479 15.272) 17.125 3.224 ( 7.932 -7.932 1.676) 11.342 3.466 ( -0.851 0.851 -9.101) 9.180 3.557 ( -2.864 2.864 -4.442) 6.011 3.591 ( -3.889 3.889 -7.292) 9.134 4.276 ( -8.013 8.013 -0.675) 11.352 4.410 ( -9.902 9.902 -1.758) 14.114 5.462 ( 12.520 -12.520 2.793) 17.924 5.988 ( 3.112 -3.112 -0.095) 4.403 6.246 ( -1.804 1.804 5.775) 6.313 6.432 ( -1.017 1.017 -3.177) 3.487 9.642 ( 0.231 -0.231 0.301) 0.444 9.879 ( -7.267 7.267 5.043) 11.447 10.276 ( 3.869 -3.869 -7.068) 8.939 10.881 ( 0.104 -0.104 0.068) 0.163 12.139 ( 2.044 -2.044 1.859) 3.437 13.491 ( 0.229 -0.229 -1.277) 1.318 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 4.207 -4.207 -0.000) 5.949 1.362 ( 0.744 -0.744 -0.000) 1.052 1.420 ( -0.749 0.749 0.000) 1.059 1.511 ( -1.995 1.995 0.000) 2.821 1.640 ( -3.502 3.502 0.000) 4.953 1.715 ( -9.276 9.276 0.000) 13.119 1.870 ( 4.634 -4.634 -0.000) 6.554 1.874 ( 4.587 -4.587 -0.000) 6.487 2.205 ( -2.945 2.945 0.000) 4.165 2.288 ( -4.921 4.921 0.000) 6.960 2.339 ( 10.955 -10.955 -0.000) 15.493 2.369 ( 10.115 -10.115 -0.000) 14.305 2.961 ( 0.302 -0.302 -0.000) 0.427 3.022 ( 5.412 -5.412 -0.000) 7.654 3.138 ( -7.378 7.378 0.000) 10.434 3.354 ( 2.842 -2.842 -0.000) 4.019 3.467 ( 0.526 -0.526 -0.000) 0.744 3.727 ( -6.543 6.543 0.000) 9.253 4.484 ( -8.299 8.299 0.000) 11.737 4.634 ( -8.649 8.649 0.000) 12.232 5.161 ( 13.176 -13.176 -0.000) 18.634 5.909 ( 3.076 -3.076 -0.000) 4.350 6.363 ( 2.285 -2.285 -0.000) 3.232 6.371 ( -2.854 2.854 0.000) 4.036 9.634 ( 0.529 -0.529 -0.000) 0.748 10.061 ( 7.293 -7.293 -0.000) 10.314 10.167 ( -10.817 10.817 0.000) 15.297 10.880 ( 0.045 -0.045 -0.000) 0.063 12.094 ( 2.704 -2.704 -0.000) 3.824 13.491 ( -0.946 0.946 0.000) 1.338 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -0.000 0.000 5.890) 5.890 1.277 ( -0.000 0.000 5.890) 5.890 1.409 ( 0.000 -0.000 -1.861) 1.861 1.441 ( -0.000 0.000 1.145) 1.145 1.455 ( 0.000 -0.000 -3.630) 3.630 1.455 ( 0.000 -0.000 -3.630) 3.630 1.930 ( 0.000 -0.000 -0.114) 0.114 1.930 ( 0.000 -0.000 -0.114) 0.114 2.078 ( -0.000 0.000 3.053) 3.053 2.253 ( 0.000 -0.000 -6.697) 6.697 2.653 ( -0.000 0.000 13.484) 13.484 2.653 ( -0.000 0.000 13.484) 13.484 3.091 ( 0.000 -0.000 -5.365) 5.365 3.091 ( 0.000 -0.000 -5.365) 5.365 3.293 ( -0.000 0.000 1.901) 1.901 3.422 ( -0.000 0.000 1.730) 1.730 3.422 ( -0.000 0.000 1.730) 1.730 3.533 ( 0.000 -0.000 -3.196) 3.196 4.048 ( 0.000 -0.000 -5.944) 5.944 4.048 ( 0.000 -0.000 -5.944) 5.944 5.894 ( -0.000 0.000 4.597) 4.597 6.076 ( -0.000 0.000 0.013) 0.013 6.076 ( -0.000 0.000 0.013) 0.013 6.425 ( -0.000 0.000 2.027) 2.027 9.646 ( -0.000 0.000 0.499) 0.499 9.646 ( -0.000 0.000 0.499) 0.499 10.410 ( 0.000 -0.000 -2.303) 2.303 10.884 ( 0.000 -0.000 -0.019) 0.019 12.185 ( -0.000 0.000 0.785) 0.785 13.510 ( 0.000 -0.000 -1.393) 1.393 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.758 0.758 0.000) 1.072 1.386 ( -4.956 4.956 0.000) 7.009 1.399 ( 0.169 -0.169 -0.000) 0.239 1.411 ( 1.071 -1.071 -0.000) 1.514 1.438 ( -0.847 0.847 0.000) 1.198 1.468 ( -1.616 1.616 0.000) 2.285 1.967 ( -2.667 2.667 0.000) 3.772 1.985 ( -4.189 4.189 0.000) 5.924 2.063 ( 2.304 -2.304 -0.000) 3.259 2.174 ( 2.752 -2.752 -0.000) 3.892 2.778 ( -2.361 2.361 0.000) 3.338 2.806 ( -4.549 4.549 0.000) 6.433 2.882 ( 10.320 -10.320 -0.000) 14.595 2.910 ( 9.796 -9.796 -0.000) 13.853 3.374 ( -2.846 2.846 0.000) 4.024 3.383 ( 4.130 -4.130 -0.000) 5.841 3.476 ( -3.276 3.276 0.000) 4.632 3.495 ( 0.915 -0.915 -0.000) 1.293 4.086 ( -5.923 5.923 0.000) 8.377 4.148 ( -9.454 9.454 0.000) 13.370 5.759 ( 10.063 -10.063 -0.000) 14.231 6.051 ( 1.930 -1.930 -0.000) 2.730 6.177 ( -5.085 5.085 0.000) 7.191 6.430 ( 0.606 -0.606 -0.000) 0.857 9.648 ( 0.104 -0.104 -0.000) 0.148 9.722 ( -5.773 5.773 0.000) 8.165 10.351 ( 3.598 -3.598 -0.000) 5.088 10.884 ( 0.061 -0.061 -0.000) 0.087 12.181 ( 0.736 -0.736 -0.000) 1.042 13.494 ( 0.533 -0.533 -0.000) 0.754 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -0.000 4.625 11.730) 12.609 1.012 ( -0.000 12.749 8.933) 15.567 1.419 ( -0.000 8.928 2.247) 9.207 1.491 ( -0.000 3.342 15.601) 15.955 1.567 ( 0.000 -2.318 -3.801) 4.452 1.638 ( 0.000 -0.243 -2.467) 2.479 1.672 ( -0.000 1.811 -0.369) 1.848 1.763 ( -0.000 0.772 17.127) 17.144 1.852 ( -0.000 7.312 17.152) 18.645 1.947 ( -0.000 1.297 1.352) 1.874 2.056 ( -0.000 9.406 0.011) 9.406 2.477 ( -0.000 -5.443 5.488) 7.729 2.732 ( 0.000 -14.037 -3.396) 14.442 3.075 ( -0.000 2.855 4.810) 5.594 3.243 ( -0.000 5.046 5.225) 7.264 3.282 ( 0.000 -3.487 0.812) 3.580 3.404 ( -0.000 1.082 0.302) 1.124 4.101 ( 0.000 4.116 -8.927) 9.831 4.592 ( 0.000 1.409 -7.714) 7.842 4.659 ( 0.000 5.965 -13.072) 14.369 5.208 ( -0.000 -10.750 12.165) 16.235 5.923 ( 0.000 -6.288 1.694) 6.512 6.111 ( -0.000 3.921 2.567) 4.687 6.407 ( -0.000 4.207 -1.280) 4.397 9.588 ( -0.000 0.070 1.751) 1.753 9.631 ( -0.000 3.390 2.570) 4.254 10.708 ( 0.000 0.501 -8.382) 8.397 10.884 ( 0.000 -0.132 -0.109) 0.171 12.034 ( 0.000 -4.151 2.586) 4.891 13.642 ( 0.000 -1.696 -3.563) 3.946 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -7.723 4.297 8.179) 12.041 1.223 ( -0.784 6.111 5.752) 8.429 1.500 ( -0.600 -1.787 -3.144) 3.666 1.569 ( -2.431 9.434 0.449) 9.752 1.595 ( -0.164 -0.171 -3.090) 3.099 1.621 ( -0.541 3.249 0.533) 3.336 1.742 ( 0.577 1.156 7.118) 7.234 1.973 ( -5.144 0.674 7.176) 8.855 2.062 ( -1.423 2.746 14.158) 14.492 2.079 ( -0.691 2.364 6.527) 6.976 2.220 ( 0.505 8.528 7.285) 11.227 2.438 ( 0.454 -9.869 0.887) 9.919 2.539 ( -0.315 -2.942 -2.951) 4.179 2.974 ( 19.208 0.383 -1.423) 19.265 3.185 ( 14.330 -2.723 2.216) 14.754 3.387 ( -14.267 1.075 2.754) 14.570 3.580 ( -13.806 3.613 1.369) 14.336 4.035 ( -5.011 -1.084 -11.036) 12.169 4.537 ( 3.089 6.989 -12.003) 14.229 4.616 ( -1.507 7.753 -3.257) 8.543 5.153 ( 4.755 -14.842 9.482) 18.243 5.889 ( -0.971 -4.758 2.793) 5.602 6.130 ( 8.980 3.542 3.150) 10.154 6.495 ( -8.633 2.825 -1.649) 9.232 9.614 ( -0.173 0.067 1.996) 2.004 9.714 ( 1.774 4.832 4.203) 6.646 10.607 ( -4.079 -2.019 -10.518) 11.460 10.880 ( 0.214 -0.111 -0.089) 0.257 12.010 ( 3.228 -2.736 3.989) 5.815 13.577 ( 0.207 -1.672 -3.231) 3.644 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -4.198 1.989 3.772) 5.984 1.317 ( 0.751 1.502 2.084) 2.677 1.464 ( -1.335 -0.767 -2.174) 2.664 1.554 ( -0.745 -0.381 -2.435) 2.574 1.646 ( 0.114 2.224 -0.148) 2.232 1.775 ( -6.492 12.148 -0.312) 13.777 1.786 ( 1.522 -0.475 2.819) 3.239 2.040 ( -1.520 -13.187 -5.093) 14.218 2.117 ( -5.114 2.752 2.198) 6.209 2.258 ( -0.291 -1.676 1.204) 2.084 2.278 ( 1.296 0.347 7.107) 7.233 2.404 ( -3.473 -0.681 9.264) 9.917 2.683 ( 6.041 9.247 5.412) 12.300 2.695 ( 15.576 3.341 2.143) 16.074 2.963 ( 14.079 -8.963 1.992) 16.809 3.608 ( -13.325 1.759 0.907) 13.471 3.732 ( -6.146 1.468 -5.356) 8.283 3.949 ( -10.396 -2.788 -11.911) 16.054 4.436 ( -1.692 3.190 -10.857) 11.442 4.767 ( 2.646 13.991 5.194) 15.157 4.982 ( 6.782 -16.009 5.916) 18.365 5.889 ( -0.116 -2.040 2.371) 3.130 6.095 ( 8.859 1.433 5.256) 10.400 6.593 ( -7.769 1.190 -4.255) 8.938 9.635 ( 0.534 0.011 1.527) 1.618 9.788 ( 4.640 2.607 5.885) 7.935 10.522 ( -8.945 -1.610 -11.719) 14.831 10.875 ( 0.242 -0.047 0.063) 0.254 11.993 ( 4.976 -0.892 5.148) 7.216 13.530 ( -0.678 -0.712 -2.126) 2.342 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -0.000 1.630 9.387) 9.527 1.214 ( -0.000 7.471 7.495) 10.583 1.463 ( -0.000 5.460 0.961) 5.544 1.476 ( 0.000 -0.400 -3.030) 3.057 1.552 ( 0.000 0.022 -4.011) 4.011 1.572 ( 0.000 2.175 -2.890) 3.617 1.860 ( -0.000 -1.625 9.871) 10.003 1.956 ( -0.000 1.947 1.072) 2.223 2.049 ( -0.000 7.426 0.725) 7.462 2.254 ( -0.000 1.948 20.260) 20.354 2.288 ( -0.000 3.040 13.267) 13.611 2.481 ( 0.000 1.701 -3.691) 4.064 2.662 ( 0.000 -22.671 -1.163) 22.700 3.175 ( -0.000 2.815 2.295) 3.632 3.290 ( 0.000 -5.401 1.167) 5.526 3.358 ( -0.000 1.979 2.903) 3.514 3.405 ( -0.000 1.228 0.077) 1.230 3.840 ( 0.000 4.313 -12.022) 12.772 4.323 ( 0.000 3.176 -13.721) 14.084 4.435 ( -0.000 12.476 -4.472) 13.253 5.482 ( 0.000 -14.004 9.344) 16.835 5.983 ( 0.000 -5.467 2.542) 6.029 6.171 ( -0.000 5.558 2.328) 6.026 6.394 ( -0.000 2.166 0.419) 2.206 9.639 ( -0.000 0.813 2.325) 2.463 9.692 ( -0.000 5.382 2.251) 5.834 10.491 ( 0.000 -2.201 -8.569) 8.847 10.882 ( 0.000 -0.188 -0.024) 0.190 12.110 ( -0.000 -2.781 3.144) 4.197 13.555 ( 0.000 -1.231 -3.323) 3.543 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -4.219 1.900 6.157) 7.702 1.340 ( 0.979 2.013 3.532) 4.181 1.435 ( -0.377 -0.324 -2.013) 2.073 1.508 ( -1.318 -0.033 -3.633) 3.865 1.563 ( -1.819 6.847 -0.893) 7.141 1.592 ( -1.873 5.836 -1.519) 6.315 1.897 ( 2.051 -4.091 4.516) 6.430 2.034 ( -3.295 2.982 0.650) 4.491 2.103 ( -0.979 -4.305 -3.946) 5.922 2.234 ( -0.899 -0.594 -4.320) 4.453 2.404 ( 1.295 -14.211 -0.771) 14.290 2.548 ( -1.930 2.365 19.190) 19.431 2.704 ( -0.799 11.347 15.132) 18.931 2.953 ( 23.740 -0.372 -0.223) 23.744 3.232 ( 10.957 -5.827 1.489) 12.499 3.448 ( -13.669 -0.326 0.145) 13.674 3.541 ( -10.325 2.009 -3.388) 11.050 3.722 ( -3.148 -0.189 -13.875) 14.229 4.224 ( -5.543 1.637 -10.716) 12.175 4.623 ( 0.974 19.469 1.573) 19.557 5.340 ( 5.696 -17.132 5.431) 18.853 5.956 ( 0.218 -3.971 1.868) 4.394 6.225 ( 5.023 3.102 4.522) 7.437 6.445 ( -5.180 1.201 -2.310) 5.798 9.667 ( 2.234 1.423 2.028) 3.336 9.825 ( -2.493 6.228 4.799) 8.248 10.344 ( -1.719 -4.467 -10.068) 11.148 10.879 ( 0.081 -0.174 0.035) 0.195 12.109 ( 2.077 -1.839 3.463) 4.437 13.506 ( -0.148 -0.891 -2.281) 2.453 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 3.617 -2.298 -1.025) 4.406 1.355 ( 0.335 0.204 1.628) 1.674 1.425 ( -0.783 0.453 -0.888) 1.267 1.503 ( -2.796 0.434 -1.509) 3.207 1.639 ( -2.202 2.282 0.056) 3.172 1.756 ( -6.841 11.929 -0.399) 13.757 1.829 ( 0.307 -8.911 -3.913) 9.737 1.877 ( 3.139 -4.631 -0.992) 5.682 2.165 ( -1.973 -2.143 1.916) 3.487 2.224 ( -0.792 -4.269 -3.002) 5.279 2.284 ( -2.282 1.888 0.267) 2.974 2.599 ( 21.215 -1.374 -0.098) 21.260 2.894 ( 0.537 3.820 17.088) 17.518 3.004 ( 12.007 -10.483 1.880) 16.050 3.039 ( -1.949 9.485 15.266) 18.078 3.450 ( -1.413 -0.797 -13.442) 13.540 3.570 ( -3.143 -0.623 -12.536) 12.939 3.683 ( -10.951 2.782 -2.519) 11.577 4.272 ( -15.527 -2.198 -2.720) 15.916 4.873 ( 3.773 20.789 2.684) 21.298 5.086 ( 7.840 -17.806 2.248) 19.585 5.918 ( 2.559 -1.288 0.282) 2.878 6.267 ( 2.988 -0.386 8.022) 8.569 6.454 ( -3.266 0.474 -6.889) 7.639 9.667 ( 3.330 1.341 0.799) 3.678 9.959 ( 2.263 -2.830 7.875) 8.669 10.237 ( -8.697 2.775 -10.598) 13.987 10.878 ( -0.005 -0.086 0.093) 0.127 12.095 ( 3.544 -0.933 2.500) 4.436 13.491 ( -1.288 0.306 -0.906) 1.604 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 7.033 -4.504 -0.000) 8.351 1.327 ( 3.558 -2.313 -0.000) 4.244 1.445 ( -1.901 1.228 0.000) 2.263 1.544 ( -3.548 0.749 0.000) 3.627 1.652 ( -1.167 -3.153 -0.000) 3.362 1.674 ( -0.924 -10.244 -0.000) 10.286 1.818 ( 4.560 1.009 0.000) 4.670 2.020 ( -4.844 13.939 0.000) 14.756 2.044 ( 3.641 -6.329 -0.000) 7.302 2.245 ( -0.766 1.060 0.000) 1.308 2.308 ( 20.637 -2.241 -0.000) 20.758 2.356 ( -3.298 2.142 0.000) 3.932 2.702 ( 11.279 -13.141 -0.000) 17.318 3.144 ( -0.761 6.650 0.000) 6.693 3.263 ( 2.682 -4.069 -0.000) 4.874 3.312 ( -2.311 5.495 0.000) 5.961 3.440 ( -0.089 -1.501 -0.000) 1.504 3.843 ( -11.394 2.894 0.000) 11.756 4.426 ( -17.466 -4.819 -0.000) 18.119 4.802 ( 6.034 -15.841 -0.000) 16.951 5.073 ( 6.813 18.993 0.000) 20.178 5.883 ( 3.374 1.696 0.000) 3.776 6.288 ( 2.709 -3.941 -0.000) 4.783 6.415 ( -1.841 0.551 0.000) 1.922 9.643 ( 3.029 0.541 0.000) 3.077 9.865 ( 4.627 -8.237 -0.000) 9.448 10.388 ( -11.484 6.717 0.000) 13.304 10.879 ( -0.077 0.035 0.000) 0.084 12.060 ( 4.141 0.466 0.000) 4.167 13.521 ( -2.566 1.410 0.000) 2.928 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -0.000 0.331 5.490) 5.500 1.369 ( -0.000 3.443 5.238) 6.268 1.412 ( 0.000 0.190 -1.519) 1.531 1.449 ( 0.000 -0.098 -3.427) 3.428 1.486 ( -0.000 4.052 -3.914) 5.634 1.489 ( 0.000 3.742 0.166) 3.746 1.973 ( 0.000 3.522 0.401) 3.545 2.013 ( 0.000 -3.284 2.599) 4.188 2.056 ( -0.000 4.075 -1.164) 4.238 2.183 ( -0.000 -3.359 -5.764) 6.672 2.628 ( -0.000 -19.590 0.753) 19.604 2.718 ( -0.000 4.616 15.969) 16.623 2.759 ( -0.000 4.650 10.752) 11.714 3.117 ( 0.000 2.297 -6.964) 7.333 3.321 ( -0.000 -4.109 0.919) 4.210 3.397 ( -0.000 -2.519 0.602) 2.590 3.432 ( 0.000 0.793 1.647) 1.828 3.553 ( -0.000 0.586 -9.532) 9.550 4.051 ( 0.000 0.258 -7.002) 7.007 4.376 ( -0.000 21.599 -0.853) 21.616 5.635 ( -0.000 -15.709 3.129) 16.017 6.023 ( -0.000 -3.690 0.708) 3.757 6.217 ( 0.000 6.257 1.202) 6.372 6.417 ( 0.000 -0.741 0.941) 1.198 9.689 ( -0.000 2.876 1.382) 3.191 9.732 ( 0.000 6.725 0.889) 6.784 10.332 ( -0.000 -6.143 -3.800) 7.223 10.882 ( 0.000 -0.172 0.007) 0.172 12.168 ( 0.000 -1.212 1.347) 1.812 13.495 ( -0.000 -1.013 -1.361) 1.696 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -2.376 1.412 0.000) 2.764 1.368 ( 3.404 -1.838 -0.000) 3.869 1.409 ( -0.219 0.329 0.000) 0.395 1.449 ( -2.912 0.132 0.000) 2.915 1.545 ( -1.857 6.553 0.000) 6.811 1.575 ( -3.168 7.339 0.000) 7.994 1.929 ( 0.938 -9.520 -0.000) 9.566 1.977 ( 3.367 -4.422 -0.000) 5.558 2.075 ( -5.388 3.457 0.000) 6.401 2.212 ( -1.050 6.141 0.000) 6.230 2.382 ( 0.611 -17.599 -0.000) 17.609 2.886 ( 20.873 -1.072 -0.000) 20.900 2.922 ( 0.536 9.003 0.000) 9.019 2.990 ( -4.589 10.240 0.000) 11.221 3.258 ( 9.747 -6.929 -0.000) 11.959 3.336 ( -6.276 -4.641 -0.000) 7.805 3.477 ( 0.642 -0.709 -0.000) 0.957 3.533 ( -8.802 1.382 0.000) 8.910 4.087 ( -12.930 -1.035 -0.000) 12.971 4.648 ( 1.490 23.348 0.000) 23.396 5.407 ( 6.004 -17.724 -0.000) 18.713 5.976 ( 1.526 -3.178 -0.000) 3.526 6.304 ( -1.870 4.394 0.000) 4.775 6.401 ( 0.784 -1.870 -0.000) 2.028 9.695 ( 4.485 3.004 0.000) 5.398 9.909 ( -9.164 9.044 0.000) 12.875 10.191 ( 2.906 -9.034 -0.000) 9.490 10.880 ( -0.015 -0.191 -0.000) 0.192 12.154 ( 1.574 -1.152 -0.000) 1.951 13.477 ( -0.276 -0.597 -0.000) 0.658 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 2.549 4.959) 5.576 1.381 ( 0.000 -1.118 0.545) 1.244 1.415 ( -0.000 -0.060 -0.586) 0.589 1.448 ( -0.000 0.079 -4.012) 4.012 1.618 ( 0.000 3.424 -0.805) 3.517 1.652 ( 0.000 10.211 -0.609) 10.229 1.828 ( 0.000 -12.391 -5.347) 13.495 1.931 ( 0.000 -4.710 1.466) 4.933 2.101 ( -0.000 7.217 1.190) 7.314 2.222 ( -0.000 -7.181 -0.882) 7.235 2.271 ( 0.000 -0.186 -1.913) 1.922 2.830 ( 0.000 3.756 20.409) 20.751 3.010 ( 0.000 11.584 11.621) 16.408 3.158 ( 0.000 -8.106 1.093) 8.180 3.207 ( -0.000 5.024 -8.999) 10.306 3.253 ( -0.000 -9.456 -1.938) 9.653 3.455 ( 0.000 0.997 1.286) 1.627 3.552 ( 0.000 -0.452 -10.719) 10.728 4.063 ( 0.000 0.779 -9.768) 9.799 4.921 ( -0.000 21.852 2.981) 22.054 5.190 ( 0.000 -20.648 2.501) 20.799 5.948 ( 0.000 -1.381 1.410) 1.973 6.336 ( 0.000 3.608 1.064) 3.762 6.383 ( 0.000 -2.215 -0.638) 2.305 9.738 ( 0.000 0.255 3.912) 3.920 9.947 ( 0.000 10.236 1.845) 10.401 10.137 ( -0.000 -9.238 -7.479) 11.886 10.878 ( 0.000 -0.087 -0.018) 0.088 12.143 ( 0.000 -0.428 2.028) 2.073 13.474 ( 0.000 -0.464 -1.071) 1.168 =================== 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 3/21870 10.0 61.085 61.085 61.085 0.000 -0.000 -0.000 3/21870 20.0 9.543 9.543 9.543 0.000 -0.000 -0.000 3/21870 30.0 4.420 4.420 4.420 0.000 -0.000 -0.000 3/21870 40.0 2.877 2.877 2.877 0.000 -0.000 -0.000 3/21870 50.0 2.165 2.165 2.165 0.000 -0.000 -0.000 3/21870 60.0 1.756 1.756 1.756 0.000 -0.000 -0.000 3/21870 70.0 1.489 1.489 1.489 0.000 -0.000 -0.000 3/21870 80.0 1.298 1.298 1.298 0.000 -0.000 -0.000 3/21870 90.0 1.154 1.154 1.154 0.000 -0.000 -0.000 3/21870 100.0 1.041 1.041 1.041 0.000 -0.000 -0.000 3/21870 110.0 0.949 0.949 0.949 0.000 -0.000 -0.000 3/21870 120.0 0.873 0.873 0.873 0.000 -0.000 -0.000 3/21870 130.0 0.808 0.808 0.808 0.000 -0.000 -0.000 3/21870 140.0 0.753 0.753 0.753 0.000 -0.000 -0.000 3/21870 150.0 0.705 0.705 0.705 0.000 -0.000 -0.000 3/21870 160.0 0.663 0.663 0.663 0.000 -0.000 -0.000 3/21870 170.0 0.625 0.625 0.625 0.000 -0.000 -0.000 3/21870 180.0 0.592 0.592 0.592 0.000 -0.000 -0.000 3/21870 190.0 0.562 0.562 0.562 0.000 -0.000 -0.000 3/21870 200.0 0.534 0.534 0.534 0.000 -0.000 -0.000 3/21870 210.0 0.510 0.510 0.510 0.000 -0.000 -0.000 3/21870 220.0 0.487 0.487 0.487 0.000 -0.000 -0.000 3/21870 230.0 0.467 0.467 0.467 0.000 -0.000 -0.000 3/21870 240.0 0.448 0.448 0.448 0.000 -0.000 -0.000 3/21870 250.0 0.430 0.430 0.430 0.000 -0.000 -0.000 3/21870 260.0 0.414 0.414 0.414 0.000 -0.000 -0.000 3/21870 270.0 0.399 0.399 0.399 0.000 -0.000 -0.000 3/21870 280.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/21870 290.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/21870 300.0 0.360 0.360 0.360 0.000 -0.000 -0.000 3/21870 310.0 0.349 0.349 0.349 0.000 -0.000 -0.000 3/21870 320.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/21870 330.0 0.328 0.328 0.328 0.000 -0.000 -0.000 3/21870 340.0 0.318 0.318 0.318 0.000 -0.000 -0.000 3/21870 350.0 0.310 0.310 0.310 0.000 -0.000 -0.000 3/21870 360.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/21870 370.0 0.293 0.293 0.293 0.000 -0.000 -0.000 3/21870 380.0 0.285 0.285 0.285 0.000 -0.000 -0.000 3/21870 390.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/21870 400.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/21870 410.0 0.265 0.265 0.265 0.000 -0.000 -0.000 3/21870 420.0 0.259 0.259 0.259 0.000 -0.000 -0.000 3/21870 430.0 0.253 0.253 0.253 0.000 -0.000 -0.000 3/21870 440.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/21870 450.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/21870 460.0 0.236 0.236 0.236 0.000 -0.000 -0.000 3/21870 470.0 0.231 0.231 0.231 0.000 -0.000 -0.000 3/21870 480.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/21870 490.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/21870 500.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/21870 510.0 0.213 0.213 0.213 0.000 -0.000 -0.000 3/21870 520.0 0.209 0.209 0.209 0.000 -0.000 -0.000 3/21870 530.0 0.205 0.205 0.205 0.000 -0.000 -0.000 3/21870 540.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/21870 550.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/21870 560.0 0.194 0.194 0.194 0.000 -0.000 -0.000 3/21870 570.0 0.191 0.191 0.191 0.000 -0.000 -0.000 3/21870 580.0 0.188 0.188 0.188 0.000 -0.000 -0.000 3/21870 590.0 0.185 0.185 0.185 0.000 -0.000 -0.000 3/21870 600.0 0.182 0.182 0.182 0.000 -0.000 -0.000 3/21870 610.0 0.179 0.179 0.179 0.000 -0.000 -0.000 3/21870 620.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/21870 630.0 0.173 0.173 0.173 0.000 -0.000 -0.000 3/21870 640.0 0.170 0.170 0.170 0.000 -0.000 -0.000 3/21870 650.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/21870 660.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/21870 670.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/21870 680.0 0.160 0.160 0.160 0.000 -0.000 -0.000 3/21870 690.0 0.158 0.158 0.158 0.000 -0.000 -0.000 3/21870 700.0 0.156 0.156 0.156 0.000 -0.000 -0.000 3/21870 710.0 0.154 0.154 0.154 0.000 -0.000 -0.000 3/21870 720.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/21870 730.0 0.149 0.149 0.149 0.000 -0.000 -0.000 3/21870 740.0 0.147 0.147 0.147 0.000 -0.000 -0.000 3/21870 750.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/21870 760.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/21870 770.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/21870 780.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/21870 790.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/21870 800.0 0.136 0.136 0.136 0.000 -0.000 -0.000 3/21870 810.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/21870 820.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/21870 830.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/21870 840.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/21870 850.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/21870 860.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/21870 870.0 0.125 0.125 0.125 0.000 -0.000 -0.000 3/21870 880.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/21870 890.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/21870 900.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/21870 910.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/21870 920.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/21870 930.0 0.117 0.117 0.117 0.000 -0.000 -0.000 3/21870 940.0 0.116 0.116 0.116 0.000 -0.000 -0.000 3/21870 950.0 0.115 0.115 0.115 0.000 -0.000 -0.000 3/21870 960.0 0.114 0.114 0.114 0.000 -0.000 -0.000 3/21870 970.0 0.112 0.112 0.112 0.000 -0.000 -0.000 3/21870 980.0 0.111 0.111 0.111 0.000 -0.000 -0.000 3/21870 990.0 0.110 0.110 0.110 0.000 -0.000 -0.000 3/21870 1000.0 0.109 0.109 0.109 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:22:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|