----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:43:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.180371415000000 5.180371415000000 b 5.180371415000000 0.000000000000000 5.180371415000000 c 5.180371415000000 5.180371415000000 0.000000000000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *4 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 *5 Cl 0.75184661558807 0.24815338441193 0.75184661558807 35.453 6 Cl 0.24815338441193 0.75184661558807 0.75184661558807 35.453 7 Cl 0.24815338441193 0.24815338441193 0.75184661558807 35.453 8 Cl 0.24815338441193 0.75184661558807 0.24815338441193 35.453 9 Cl 0.75184661558807 0.24815338441193 0.24815338441193 35.453 10 Cl 0.75184661558807 0.75184661558807 0.24815338441193 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.360742830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.360742830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.360742830000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 4 14 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 4 15 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 4 16 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 4 *17 Cl 0.50000000000000 0.25184661558807 0.00000000000000 35.453 > 5 18 Cl 0.75184661558807 0.00000000000000 0.00000000000000 35.453 > 6 19 Cl 0.50000000000000 0.00000000000000 0.74815338441193 35.453 > 7 20 Cl 0.50000000000000 0.74815338441193 0.00000000000000 35.453 > 8 21 Cl 0.24815338441193 0.00000000000000 0.00000000000000 35.453 > 9 22 Cl 0.00000000000000 0.00000000000000 0.75184661558807 35.453 > 10 23 Cl 0.50000000000000 0.75184661558807 0.50000000000000 35.453 > 5 24 Cl 0.75184661558807 0.50000000000000 0.50000000000000 35.453 > 6 25 Cl 0.50000000000000 0.50000000000000 0.24815338441193 35.453 > 7 26 Cl 0.50000000000000 0.24815338441193 0.50000000000000 35.453 > 8 27 Cl 0.24815338441193 0.50000000000000 0.50000000000000 35.453 > 9 28 Cl 0.00000000000000 0.50000000000000 0.25184661558807 35.453 > 10 29 Cl 0.00000000000000 0.25184661558807 0.50000000000000 35.453 > 5 30 Cl 0.25184661558807 0.00000000000000 0.50000000000000 35.453 > 6 31 Cl 0.00000000000000 0.00000000000000 0.24815338441193 35.453 > 7 32 Cl 0.00000000000000 0.74815338441193 0.50000000000000 35.453 > 8 33 Cl 0.74815338441193 0.00000000000000 0.50000000000000 35.453 > 9 34 Cl 0.50000000000000 0.00000000000000 0.25184661558807 35.453 > 10 35 Cl 0.00000000000000 0.75184661558807 0.00000000000000 35.453 > 5 36 Cl 0.25184661558807 0.50000000000000 0.00000000000000 35.453 > 6 37 Cl 0.00000000000000 0.50000000000000 0.74815338441193 35.453 > 7 38 Cl 0.00000000000000 0.24815338441193 0.00000000000000 35.453 > 8 39 Cl 0.74815338441193 0.50000000000000 0.00000000000000 35.453 > 9 40 Cl 0.50000000000000 0.50000000000000 0.75184661558807 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.360742830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.360742830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.360742830000000 Atomic positions (fractional): *1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 *9 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 *13 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 4 14 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 4 15 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 4 16 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 4 *17 Cl 0.50000000000000 0.25184661558807 0.00000000000000 35.453 > 5 18 Cl 0.75184661558807 0.00000000000000 0.00000000000000 35.453 > 6 19 Cl 0.50000000000000 0.00000000000000 0.74815338441193 35.453 > 7 20 Cl 0.50000000000000 0.74815338441193 0.00000000000000 35.453 > 8 21 Cl 0.24815338441193 0.00000000000000 0.00000000000000 35.453 > 9 22 Cl 0.00000000000000 0.00000000000000 0.75184661558807 35.453 > 10 23 Cl 0.50000000000000 0.75184661558807 0.50000000000000 35.453 > 5 24 Cl 0.75184661558807 0.50000000000000 0.50000000000000 35.453 > 6 25 Cl 0.50000000000000 0.50000000000000 0.24815338441193 35.453 > 7 26 Cl 0.50000000000000 0.24815338441193 0.50000000000000 35.453 > 8 27 Cl 0.24815338441193 0.50000000000000 0.50000000000000 35.453 > 9 28 Cl 0.00000000000000 0.50000000000000 0.25184661558807 35.453 > 10 29 Cl 0.00000000000000 0.25184661558807 0.50000000000000 35.453 > 5 30 Cl 0.25184661558807 0.00000000000000 0.50000000000000 35.453 > 6 31 Cl 0.00000000000000 0.00000000000000 0.24815338441193 35.453 > 7 32 Cl 0.00000000000000 0.74815338441193 0.50000000000000 35.453 > 8 33 Cl 0.74815338441193 0.00000000000000 0.50000000000000 35.453 > 9 34 Cl 0.50000000000000 0.00000000000000 0.25184661558807 35.453 > 10 35 Cl 0.00000000000000 0.75184661558807 0.00000000000000 35.453 > 5 36 Cl 0.25184661558807 0.50000000000000 0.00000000000000 35.453 > 6 37 Cl 0.00000000000000 0.50000000000000 0.74815338441193 35.453 > 7 38 Cl 0.00000000000000 0.24815338441193 0.00000000000000 35.453 > 8 39 Cl 0.74815338441193 0.50000000000000 0.00000000000000 35.453 > 9 40 Cl 0.50000000000000 0.50000000000000 0.75184661558807 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 -------------------------- Born effective charges -------------------------- 1 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 2 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 3 Li 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 4 Y 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 5 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 6 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 7 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 8 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 9 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 10 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 ---------------------------------------------------------------------------- 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): 0.011 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:43:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:43:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.180371415000000 5.180371415000000 b 5.180371415000000 0.000000000000000 5.180371415000000 c 5.180371415000000 5.180371415000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 5 Cl 0.75184661558807 0.24815338441193 0.75184661558807 35.453 6 Cl 0.24815338441193 0.75184661558807 0.75184661558807 35.453 7 Cl 0.24815338441193 0.24815338441193 0.75184661558807 35.453 8 Cl 0.24815338441193 0.75184661558807 0.24815338441193 35.453 9 Cl 0.75184661558807 0.24815338441193 0.24815338441193 35.453 10 Cl 0.75184661558807 0.75184661558807 0.24815338441193 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.360742830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.360742830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.360742830000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 13 14 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 13 15 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 13 16 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 13 17 Cl 0.50000000000000 0.25184661558807 0.00000000000000 35.453 > 17 18 Cl 0.75184661558807 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.00000000000000 0.74815338441193 35.453 > 19 20 Cl 0.50000000000000 0.74815338441193 0.00000000000000 35.453 > 20 21 Cl 0.24815338441193 0.00000000000000 0.00000000000000 35.453 > 21 22 Cl 0.00000000000000 0.00000000000000 0.75184661558807 35.453 > 22 23 Cl 0.50000000000000 0.75184661558807 0.50000000000000 35.453 > 17 24 Cl 0.75184661558807 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.50000000000000 0.50000000000000 0.24815338441193 35.453 > 19 26 Cl 0.50000000000000 0.24815338441193 0.50000000000000 35.453 > 20 27 Cl 0.24815338441193 0.50000000000000 0.50000000000000 35.453 > 21 28 Cl 0.00000000000000 0.50000000000000 0.25184661558807 35.453 > 22 29 Cl 0.00000000000000 0.25184661558807 0.50000000000000 35.453 > 17 30 Cl 0.25184661558807 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.00000000000000 0.24815338441193 35.453 > 19 32 Cl 0.00000000000000 0.74815338441193 0.50000000000000 35.453 > 20 33 Cl 0.74815338441193 0.00000000000000 0.50000000000000 35.453 > 21 34 Cl 0.50000000000000 0.00000000000000 0.25184661558807 35.453 > 22 35 Cl 0.00000000000000 0.75184661558807 0.00000000000000 35.453 > 17 36 Cl 0.25184661558807 0.50000000000000 0.00000000000000 35.453 > 18 37 Cl 0.00000000000000 0.50000000000000 0.74815338441193 35.453 > 19 38 Cl 0.00000000000000 0.24815338441193 0.00000000000000 35.453 > 20 39 Cl 0.74815338441193 0.50000000000000 0.00000000000000 35.453 > 21 40 Cl 0.50000000000000 0.50000000000000 0.75184661558807 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 -------------------------- Born effective charges -------------------------- 1 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 2 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 3 Li 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 4 Y 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 5 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 6 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 7 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 8 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 9 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 10 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000044 (xyz) 0.00000044 (xyz) 0.00000044 (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 17:43:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:43:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.180371415000000 5.180371415000000 b 5.180371415000000 0.000000000000000 5.180371415000000 c 5.180371415000000 5.180371415000000 0.000000000000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 2 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 5 Cl 0.75184661558807 0.24815338441193 0.75184661558807 35.453 6 Cl 0.24815338441193 0.75184661558807 0.75184661558807 35.453 7 Cl 0.24815338441193 0.24815338441193 0.75184661558807 35.453 8 Cl 0.24815338441193 0.75184661558807 0.24815338441193 35.453 9 Cl 0.75184661558807 0.24815338441193 0.24815338441193 35.453 10 Cl 0.75184661558807 0.75184661558807 0.24815338441193 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.360742830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.360742830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.360742830000000 Atomic positions (fractional): 1 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 1 2 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 2 3 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 1 4 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 2 5 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 1 6 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 2 7 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 1 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 2 9 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 13 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 13 14 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 13 15 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 13 16 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 13 17 Cl 0.50000000000000 0.25184661558807 0.00000000000000 35.453 > 17 18 Cl 0.75184661558807 0.00000000000000 0.00000000000000 35.453 > 18 19 Cl 0.50000000000000 0.00000000000000 0.74815338441193 35.453 > 19 20 Cl 0.50000000000000 0.74815338441193 0.00000000000000 35.453 > 20 21 Cl 0.24815338441193 0.00000000000000 0.00000000000000 35.453 > 21 22 Cl 0.00000000000000 0.00000000000000 0.75184661558807 35.453 > 22 23 Cl 0.50000000000000 0.75184661558807 0.50000000000000 35.453 > 17 24 Cl 0.75184661558807 0.50000000000000 0.50000000000000 35.453 > 18 25 Cl 0.50000000000000 0.50000000000000 0.24815338441193 35.453 > 19 26 Cl 0.50000000000000 0.24815338441193 0.50000000000000 35.453 > 20 27 Cl 0.24815338441193 0.50000000000000 0.50000000000000 35.453 > 21 28 Cl 0.00000000000000 0.50000000000000 0.25184661558807 35.453 > 22 29 Cl 0.00000000000000 0.25184661558807 0.50000000000000 35.453 > 17 30 Cl 0.25184661558807 0.00000000000000 0.50000000000000 35.453 > 18 31 Cl 0.00000000000000 0.00000000000000 0.24815338441193 35.453 > 19 32 Cl 0.00000000000000 0.74815338441193 0.50000000000000 35.453 > 20 33 Cl 0.74815338441193 0.00000000000000 0.50000000000000 35.453 > 21 34 Cl 0.50000000000000 0.00000000000000 0.25184661558807 35.453 > 22 35 Cl 0.00000000000000 0.75184661558807 0.00000000000000 35.453 > 17 36 Cl 0.25184661558807 0.50000000000000 0.00000000000000 35.453 > 18 37 Cl 0.00000000000000 0.50000000000000 0.74815338441193 35.453 > 19 38 Cl 0.00000000000000 0.24815338441193 0.00000000000000 35.453 > 20 39 Cl 0.74815338441193 0.50000000000000 0.00000000000000 35.453 > 21 40 Cl 0.50000000000000 0.50000000000000 0.75184661558807 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 0.0000000 0.0000000 0.0000000 3.0684617 -------------------------- Born effective charges -------------------------- 1 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 2 Cs 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 0.0000000 0.0000000 0.0000000 1.3437247 3 Li 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 0.0000000 0.0000000 0.0000000 1.4153798 4 Y 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 0.0000000 0.0000000 0.0000000 3.4847760 5 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 6 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 7 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 8 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 9 Cl -1.9899189 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 10 Cl -0.9019418 0.0000000 0.0000000 0.0000000 -0.9019418 0.0000000 0.0000000 0.0000000 -1.9899189 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000044 (xyz) 0.00000044 (xyz) 0.00000044 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 8.424 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -11.641 11.641 11.641) 20.162 0.450 ( -11.641 11.641 11.641) 20.162 0.759 ( -19.030 19.030 19.030) 32.960 1.385 ( -4.663 4.663 4.663) 8.076 1.391 ( -3.813 3.813 3.813) 6.605 1.391 ( -3.813 3.813 3.813) 6.605 1.447 ( 0.031 -0.031 -0.031) 0.054 1.451 ( -1.183 1.183 1.183) 2.049 1.451 ( -1.183 1.183 1.183) 2.049 1.895 ( -3.610 3.610 3.610) 6.253 1.895 ( -3.610 3.610 3.610) 6.253 2.084 ( -2.359 2.359 2.359) 4.086 2.583 ( 1.124 -1.124 -1.124) 1.946 2.648 ( -2.358 2.358 2.358) 4.084 2.648 ( -2.358 2.358 2.358) 4.084 3.551 ( -0.523 0.523 0.523) 0.906 3.551 ( -0.523 0.523 0.523) 0.906 3.851 ( 1.606 -1.606 -1.606) 2.781 3.851 ( 1.606 -1.606 -1.606) 2.781 3.867 ( 0.785 -0.785 -0.785) 1.359 4.220 ( -1.688 1.688 1.688) 2.924 5.954 ( 4.860 -4.860 -4.860) 8.419 5.954 ( 4.860 -4.860 -4.860) 8.419 6.347 ( -2.185 2.185 2.185) 3.785 6.347 ( -2.185 2.185 2.185) 3.785 7.290 ( 3.817 -3.817 -3.817) 6.612 7.896 ( 1.509 -1.509 -1.509) 2.614 7.896 ( 1.509 -1.509 -1.509) 2.614 8.336 ( 4.377 -4.377 -4.377) 7.581 8.950 ( -1.905 1.905 1.905) 3.299 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -8.728 8.728 8.728) 15.118 0.821 ( -8.728 8.728 8.728) 15.118 1.285 ( -9.008 9.008 9.008) 15.602 1.404 ( 0.960 -0.960 -0.960) 1.663 1.404 ( 0.960 -0.960 -0.960) 1.663 1.449 ( -0.192 0.192 0.192) 0.332 1.599 ( -6.666 6.666 6.666) 11.546 1.648 ( -6.816 6.816 6.816) 11.805 1.648 ( -6.816 6.816 6.816) 11.805 2.065 ( -5.191 5.191 5.191) 8.991 2.065 ( -5.191 5.191 5.191) 8.991 2.276 ( -8.826 8.826 8.826) 15.287 2.522 ( 2.233 -2.233 -2.233) 3.868 2.763 ( -3.917 3.917 3.917) 6.784 2.763 ( -3.917 3.917 3.917) 6.784 3.586 ( -1.201 1.201 1.201) 2.081 3.586 ( -1.201 1.201 1.201) 2.081 3.772 ( 2.373 -2.373 -2.373) 4.111 3.772 ( 2.373 -2.373 -2.373) 4.111 3.819 ( 1.910 -1.910 -1.910) 3.307 4.302 ( -2.708 2.708 2.708) 4.690 5.766 ( 5.188 -5.188 -5.188) 8.986 5.766 ( 5.188 -5.188 -5.188) 8.986 6.397 ( -0.392 0.392 0.392) 0.679 6.397 ( -0.392 0.392 0.392) 0.679 7.110 ( 5.688 -5.688 -5.688) 9.852 7.830 ( 1.915 -1.915 -1.915) 3.317 7.830 ( 1.915 -1.915 -1.915) 3.317 8.148 ( 5.505 -5.505 -5.505) 9.534 9.019 ( -1.692 1.692 1.692) 2.931 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -5.705 5.705 5.705) 9.881 1.081 ( -5.705 5.705 5.705) 9.881 1.352 ( 1.970 -1.970 -1.970) 3.413 1.352 ( 1.970 -1.970 -1.970) 3.413 1.433 ( -0.839 0.839 0.839) 1.453 1.474 ( -0.903 0.903 0.903) 1.565 1.831 ( -5.608 5.608 5.608) 9.713 1.867 ( -4.773 4.773 4.773) 8.267 1.867 ( -4.773 4.773 4.773) 8.267 2.219 ( -2.813 2.813 2.813) 4.873 2.219 ( -2.813 2.813 2.813) 4.873 2.427 ( 2.766 -2.766 -2.766) 4.790 2.655 ( -10.097 10.097 10.097) 17.489 2.927 ( -4.848 4.848 4.848) 8.396 2.927 ( -4.848 4.848 4.848) 8.396 3.558 ( 3.153 -3.153 -3.153) 5.462 3.558 ( 3.153 -3.153 -3.153) 5.462 3.729 ( 2.844 -2.844 -2.844) 4.926 3.756 ( -1.728 1.728 1.728) 2.992 3.756 ( -1.728 1.728 1.728) 2.992 4.398 ( -2.262 2.262 2.262) 3.917 5.602 ( 3.522 -3.522 -3.522) 6.101 5.602 ( 3.522 -3.522 -3.522) 6.101 6.382 ( 0.882 -0.882 -0.882) 1.528 6.382 ( 0.882 -0.882 -0.882) 1.528 6.917 ( 4.367 -4.367 -4.367) 7.564 7.773 ( 1.124 -1.124 -1.124) 1.947 7.773 ( 1.124 -1.124 -1.124) 1.947 7.972 ( 3.770 -3.770 -3.770) 6.529 9.065 ( -0.854 0.854 0.854) 1.479 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 -0.000 -0.000) 0.000 1.225 ( 0.000 -0.000 -0.000) 0.000 1.275 ( -0.000 0.000 0.000) 0.000 1.275 ( -0.000 0.000 0.000) 0.000 1.445 ( -0.000 0.000 0.000) 0.000 1.486 ( 0.000 -0.000 -0.000) 0.000 1.949 ( -0.000 0.000 0.000) 0.000 1.960 ( -0.000 0.000 0.000) 0.000 1.960 ( -0.000 0.000 0.000) 0.000 2.266 ( -0.000 0.000 0.000) 0.000 2.266 ( -0.000 0.000 0.000) 0.000 2.362 ( -0.000 0.000 0.000) 0.000 2.866 ( -0.000 0.000 0.000) 0.000 3.043 ( -0.000 0.000 0.000) 0.000 3.043 ( -0.000 0.000 0.000) 0.000 3.470 ( -0.000 0.000 0.000) 0.000 3.470 ( -0.000 0.000 0.000) 0.000 3.661 ( -0.000 0.000 0.000) 0.000 3.802 ( -0.000 0.000 0.000) 0.000 3.802 ( -0.000 0.000 0.000) 0.000 4.443 ( -0.000 0.000 0.000) 0.000 5.534 ( -0.000 0.000 0.000) 0.000 5.534 ( -0.000 0.000 0.000) 0.000 6.361 ( -0.000 0.000 0.000) 0.000 6.361 ( -0.000 0.000 0.000) 0.000 6.832 ( -0.000 0.000 0.000) 0.000 7.752 ( -0.000 0.000 0.000) 0.000 7.752 ( -0.000 0.000 0.000) 0.000 7.900 ( -0.000 0.000 0.000) 0.000 9.081 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 -0.000 18.118) 18.118 0.445 ( 0.000 -0.000 18.118) 18.118 0.904 ( 0.000 -0.000 30.060) 30.060 1.311 ( 0.000 -0.000 1.240) 1.240 1.435 ( -0.000 0.000 -1.115) 1.115 1.444 ( 0.000 -0.000 0.003) 0.003 1.444 ( 0.000 -0.000 0.003) 0.003 1.482 ( 0.000 -0.000 13.717) 13.717 1.482 ( 0.000 -0.000 13.717) 13.717 1.842 ( 0.000 -0.000 1.037) 1.037 1.842 ( 0.000 -0.000 1.037) 1.037 2.265 ( 0.000 -0.000 16.115) 16.115 2.629 ( 0.000 -0.000 1.987) 1.987 2.639 ( 0.000 -0.000 2.941) 2.941 2.639 ( 0.000 -0.000 2.941) 2.941 3.533 ( -0.000 0.000 -0.888) 0.888 3.533 ( -0.000 0.000 -0.888) 0.888 3.820 ( -0.000 0.000 -4.899) 4.899 3.820 ( -0.000 0.000 -4.899) 4.899 3.911 ( 0.000 -0.000 2.442) 2.442 4.210 ( 0.000 -0.000 0.871) 0.871 6.060 ( -0.000 0.000 -0.448) 0.448 6.060 ( -0.000 0.000 -0.448) 0.448 6.253 ( -0.000 0.000 -1.344) 1.344 6.288 ( 0.000 -0.000 0.309) 0.309 7.123 ( -0.000 0.000 -17.865) 17.865 7.923 ( -0.000 0.000 -0.212) 0.212 7.923 ( -0.000 0.000 -0.212) 0.212 8.329 ( -0.000 0.000 -5.838) 5.838 8.956 ( 0.000 -0.000 1.346) 1.346 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -6.450 6.450 13.755) 16.504 0.770 ( -7.276 7.276 13.066) 16.631 1.274 ( -4.456 4.456 17.216) 18.333 1.384 ( -2.398 2.398 -0.147) 3.394 1.410 ( 0.542 -0.542 -1.470) 1.658 1.446 ( -0.323 0.323 -0.045) 0.459 1.467 ( -3.845 3.845 0.946) 5.519 1.697 ( -1.901 1.901 16.171) 16.393 1.700 ( -2.169 2.169 15.707) 16.003 1.920 ( -5.163 5.163 1.175) 7.395 1.946 ( -7.249 7.249 1.488) 10.360 2.423 ( 2.647 -2.647 16.614) 17.031 2.579 ( 3.503 -3.503 0.794) 5.017 2.715 ( -2.581 2.581 4.671) 5.929 2.760 ( -3.526 3.526 5.569) 7.476 3.534 ( -1.229 1.229 -1.274) 2.155 3.558 ( -2.705 2.705 -0.720) 3.893 3.734 ( 0.983 -0.983 -7.220) 7.353 3.737 ( 0.820 -0.820 -6.709) 6.808 3.917 ( 2.417 -2.417 3.082) 4.603 4.238 ( -2.822 2.822 -2.620) 4.774 5.867 ( 9.290 -9.290 0.107) 13.139 5.940 ( 7.361 -7.361 -0.767) 10.438 6.357 ( -3.284 3.284 0.526) 4.674 6.360 ( -3.296 3.296 1.651) 4.946 6.954 ( -3.944 3.944 -19.473) 20.256 7.857 ( 4.029 -4.029 -1.999) 6.039 7.890 ( 2.264 -2.264 -0.311) 3.217 8.226 ( 3.268 -3.268 -2.969) 5.493 8.969 ( -1.769 1.769 -2.517) 3.549 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -5.262 5.262 8.958) 11.645 1.047 ( -4.785 4.785 8.635) 10.971 1.370 ( 1.139 -1.139 -1.751) 2.380 1.373 ( 1.269 -1.269 -1.297) 2.214 1.433 ( -0.330 0.330 1.277) 1.360 1.488 ( -0.295 0.295 4.654) 4.673 1.656 ( -8.787 8.787 0.674) 12.444 1.923 ( -1.113 1.113 13.213) 13.306 1.924 ( -1.000 1.000 13.888) 13.959 2.092 ( -6.836 6.836 1.367) 9.763 2.207 ( -8.360 8.360 5.040) 12.852 2.489 ( 3.967 -3.967 -0.164) 5.613 2.538 ( -2.228 2.228 5.482) 6.322 2.873 ( -4.065 4.065 6.082) 8.369 2.924 ( -3.558 3.558 6.597) 8.296 3.528 ( 0.423 -0.423 -4.874) 4.910 3.589 ( 1.370 -1.370 -4.738) 5.119 3.649 ( -3.386 3.386 -4.122) 6.318 3.669 ( -2.447 2.447 -3.661) 5.038 3.867 ( 4.381 -4.381 2.468) 6.669 4.269 ( -5.193 5.193 -8.259) 11.052 5.684 ( 6.448 -6.448 1.827) 9.299 5.742 ( 7.453 -7.453 -1.033) 10.591 6.410 ( -0.259 0.259 0.616) 0.717 6.438 ( 1.310 -1.310 8.302) 8.506 6.832 ( -2.831 2.831 -14.308) 14.858 7.707 ( 3.041 -3.041 -6.695) 7.957 7.821 ( 2.713 -2.713 -0.386) 3.856 8.128 ( 4.850 -4.850 3.281) 7.603 8.981 ( -3.423 3.423 -5.852) 7.595 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -2.782 2.782 4.764) 6.179 1.215 ( -2.459 2.459 4.349) 5.569 1.307 ( 2.520 -2.520 -1.378) 3.821 1.307 ( 2.304 -2.304 -1.465) 3.573 1.446 ( -0.130 0.130 0.550) 0.580 1.511 ( 1.141 -1.141 2.121) 2.665 1.856 ( -7.014 7.014 -0.530) 9.933 2.028 ( 3.112 -3.112 5.480) 7.028 2.035 ( 2.585 -2.585 6.859) 7.772 2.237 ( -3.352 3.352 1.193) 4.889 2.318 ( 2.373 -2.373 2.674) 4.291 2.417 ( 2.598 -2.598 3.328) 4.957 2.728 ( -9.006 9.006 -2.650) 13.009 2.967 ( -2.259 2.259 -3.958) 5.087 3.042 ( -0.546 0.546 0.648) 1.008 3.452 ( -0.577 0.577 -1.823) 1.998 3.524 ( 0.600 -0.600 0.955) 1.278 3.656 ( 0.271 -0.271 -3.659) 3.679 3.739 ( -4.060 4.060 -1.633) 5.969 3.788 ( 1.891 -1.891 -1.559) 3.096 4.300 ( -6.200 6.200 -9.110) 12.644 5.583 ( 4.342 -4.342 -0.650) 6.175 5.621 ( 3.009 -3.009 7.263) 8.418 6.391 ( 1.819 -1.819 0.330) 2.594 6.491 ( 4.389 -4.389 10.622) 12.303 6.752 ( -2.595 2.595 -8.867) 9.597 7.612 ( -1.777 1.777 -4.221) 4.913 7.766 ( 1.338 -1.338 -0.228) 1.905 8.071 ( 4.467 -4.467 5.841) 8.603 8.992 ( -3.834 3.834 -6.863) 8.746 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 5.473 -5.473 -3.061) 8.323 1.170 ( 4.996 -4.996 -2.346) 7.445 1.328 ( -1.901 1.901 1.634) 3.146 1.333 ( -1.793 1.793 2.574) 3.613 1.451 ( 0.649 -0.649 1.100) 1.433 1.503 ( 1.256 -1.256 1.231) 2.161 1.914 ( 6.782 -6.782 -2.173) 9.834 1.940 ( 0.006 -0.006 -1.093) 1.093 1.954 ( 6.426 -6.426 -1.079) 9.151 2.220 ( 4.369 -4.369 -5.479) 8.258 2.283 ( 0.141 -0.141 0.668) 0.698 2.446 ( 0.776 -0.776 6.208) 6.304 2.686 ( 3.510 -3.510 -9.521) 10.737 2.938 ( 3.904 -3.904 -6.993) 8.909 3.017 ( -0.864 0.864 0.034) 1.223 3.505 ( 1.185 -1.185 0.775) 1.846 3.549 ( -3.794 3.794 5.061) 7.376 3.614 ( -2.236 2.236 -7.491) 8.131 3.772 ( -0.375 0.375 -2.392) 2.450 3.772 ( -1.026 1.026 2.179) 2.618 4.334 ( -3.298 3.298 -5.510) 7.219 5.536 ( -0.826 0.826 0.150) 1.177 5.711 ( 0.383 -0.383 13.745) 13.756 6.361 ( 0.311 -0.311 0.004) 0.441 6.463 ( 4.135 -4.135 2.355) 6.304 6.765 ( -6.296 6.296 -6.416) 10.975 7.700 ( -4.024 4.024 5.491) 7.908 7.753 ( -0.263 0.263 0.030) 0.373 8.054 ( 1.856 -1.856 4.251) 4.997 9.000 ( -2.979 2.979 -5.526) 6.949 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 9.292 -9.292 -5.298) 14.168 0.984 ( 8.103 -8.103 -2.250) 11.678 1.379 ( -1.449 1.449 0.148) 2.055 1.389 ( -1.172 1.172 0.876) 1.875 1.413 ( 4.780 -4.780 -0.847) 6.813 1.470 ( 1.657 -1.657 0.795) 2.474 1.695 ( 7.826 -7.826 -3.313) 11.553 1.744 ( 7.842 -7.842 -3.587) 11.656 1.833 ( 7.266 -7.266 -0.845) 10.310 2.005 ( 4.235 -4.235 -9.182) 10.963 2.227 ( 5.479 -5.479 0.339) 7.756 2.465 ( 8.639 -8.639 -2.083) 12.393 2.510 ( -1.306 1.306 3.179) 3.676 2.769 ( 3.325 -3.325 -4.879) 6.776 2.914 ( 7.495 -7.495 0.451) 10.609 3.518 ( -1.627 1.627 -3.683) 4.342 3.626 ( -5.529 5.529 -2.456) 8.195 3.652 ( 1.586 -1.586 2.135) 3.096 3.749 ( -2.042 2.042 -0.285) 2.902 3.842 ( -1.062 1.062 2.925) 3.288 4.313 ( 0.766 -0.766 -2.558) 2.778 5.617 ( -5.205 5.205 0.374) 7.370 5.903 ( -0.441 0.441 16.294) 16.306 6.367 ( 1.219 -1.219 -7.193) 7.396 6.377 ( -1.251 1.251 -0.128) 1.774 6.898 ( -9.612 9.612 -3.979) 14.164 7.778 ( -1.702 1.702 0.123) 2.410 7.866 ( -1.342 1.342 7.809) 8.037 8.100 ( -3.354 3.354 1.520) 4.980 9.000 ( -1.060 1.060 -2.715) 3.102 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 12.242 -12.242 0.000) 17.313 0.726 ( 11.916 -11.916 0.000) 16.852 1.143 ( 16.101 -16.101 0.000) 22.771 1.408 ( -0.615 0.615 0.000) 0.869 1.411 ( 0.068 -0.068 0.000) 0.096 1.454 ( 0.430 -0.430 0.000) 0.608 1.495 ( 5.978 -5.978 0.000) 8.454 1.527 ( 7.247 -7.247 0.000) 10.248 1.610 ( 9.878 -9.878 0.000) 13.969 1.869 ( 2.043 -2.043 0.000) 2.889 2.054 ( 7.846 -7.846 0.000) 11.096 2.241 ( 8.298 -8.298 0.000) 11.736 2.569 ( -1.564 1.564 0.000) 2.211 2.669 ( 2.498 -2.498 0.000) 3.532 2.748 ( 5.837 -5.837 0.000) 8.255 3.522 ( -0.945 0.945 0.000) 1.337 3.592 ( 2.468 -2.468 0.000) 3.491 3.752 ( -5.100 5.100 0.000) 7.213 3.822 ( -2.449 2.449 0.000) 3.464 3.877 ( -0.345 0.345 0.000) 0.487 4.256 ( 2.229 -2.229 0.000) 3.153 5.776 ( -7.353 7.353 0.000) 10.399 6.054 ( -0.493 0.493 0.000) 0.697 6.274 ( -0.106 0.106 0.000) 0.150 6.392 ( 0.426 -0.426 0.000) 0.603 7.109 ( -9.292 9.292 0.000) 13.141 7.834 ( -2.726 2.726 0.000) 3.855 7.923 ( 0.014 -0.014 0.000) 0.020 8.236 ( -5.802 5.802 0.000) 8.205 8.982 ( 1.181 -1.181 0.000) 1.670 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 -0.000 14.774) 14.774 0.849 ( 0.000 -0.000 14.774) 14.774 1.348 ( 0.000 -0.000 1.704) 1.704 1.397 ( -0.000 0.000 -1.854) 1.854 1.433 ( -0.000 0.000 -0.774) 0.774 1.433 ( -0.000 0.000 -0.774) 0.774 1.442 ( 0.000 -0.000 16.212) 16.212 1.865 ( 0.000 -0.000 0.621) 0.621 1.865 ( 0.000 -0.000 0.621) 0.621 1.894 ( 0.000 -0.000 18.927) 18.927 1.894 ( 0.000 -0.000 18.927) 18.927 2.638 ( 0.000 -0.000 10.691) 10.691 2.689 ( 0.000 -0.000 2.740) 2.740 2.739 ( 0.000 -0.000 5.002) 5.002 2.739 ( 0.000 -0.000 5.002) 5.002 3.497 ( -0.000 0.000 -2.213) 2.213 3.497 ( -0.000 0.000 -2.213) 2.213 3.653 ( -0.000 0.000 -8.513) 8.513 3.653 ( -0.000 0.000 -8.513) 8.513 3.987 ( 0.000 -0.000 3.497) 3.497 4.110 ( -0.000 0.000 -12.153) 12.153 6.047 ( -0.000 0.000 -0.583) 0.583 6.047 ( -0.000 0.000 -0.583) 0.583 6.298 ( 0.000 -0.000 0.437) 0.437 6.346 ( 0.000 -0.000 10.561) 10.561 6.651 ( -0.000 0.000 -16.485) 16.485 7.917 ( -0.000 0.000 -0.226) 0.226 7.917 ( -0.000 0.000 -0.226) 0.226 8.204 ( -0.000 0.000 -4.067) 4.067 8.879 ( -0.000 0.000 -8.623) 8.623 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -2.887 2.887 10.779) 11.527 1.060 ( -3.356 3.356 10.322) 11.361 1.367 ( 0.539 -0.539 -1.815) 1.968 1.380 ( 0.144 -0.144 -0.293) 0.357 1.428 ( -0.485 0.485 -0.767) 1.029 1.480 ( -5.508 5.508 0.054) 7.790 1.588 ( 1.645 -1.645 8.739) 9.043 1.941 ( -5.567 5.567 0.568) 7.893 1.996 ( -9.693 9.693 2.337) 13.906 2.114 ( 0.831 -0.831 17.602) 17.641 2.119 ( 0.519 -0.519 17.700) 17.716 2.616 ( 5.282 -5.282 2.213) 7.791 2.651 ( 4.164 -4.164 2.588) 6.433 2.845 ( -2.827 2.827 3.089) 5.052 2.897 ( -4.706 4.706 4.975) 8.310 3.466 ( -0.158 0.158 -5.616) 5.620 3.503 ( -2.864 2.864 -6.137) 7.353 3.540 ( 0.248 -0.248 -5.742) 5.753 3.563 ( -1.372 1.372 -5.905) 6.215 3.964 ( -1.231 1.231 -12.259) 12.382 4.008 ( -0.737 0.737 -2.193) 2.428 5.901 ( 7.995 -7.995 2.083) 11.498 5.921 ( 7.687 -7.687 -0.722) 10.895 6.370 ( -3.457 3.457 0.541) 4.919 6.493 ( -7.650 7.650 -15.848) 19.189 6.646 ( 0.914 -0.914 21.401) 21.440 7.795 ( 7.367 -7.367 -2.260) 10.661 7.883 ( 2.386 -2.386 -0.250) 3.383 8.200 ( -0.866 0.866 0.115) 1.231 8.777 ( -3.229 3.229 -13.542) 14.291 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -2.206 2.206 6.144) 6.891 1.219 ( -1.901 1.901 5.143) 5.803 1.329 ( 1.109 -1.109 -1.421) 2.117 1.345 ( 1.726 -1.726 -0.997) 2.636 1.441 ( -1.026 1.026 0.150) 1.459 1.597 ( 2.953 -2.953 3.711) 5.586 1.653 ( -8.357 8.357 -0.676) 11.839 2.110 ( -6.358 6.358 0.985) 9.045 2.231 ( 4.695 -4.695 8.275) 10.610 2.232 ( 4.420 -4.420 10.296) 12.045 2.312 ( -10.431 10.431 3.436) 15.147 2.547 ( 2.357 -2.357 -4.273) 5.419 2.552 ( 3.180 -3.180 6.825) 8.174 2.870 ( -0.705 0.705 -5.278) 5.371 3.020 ( -1.602 1.602 -0.863) 2.424 3.396 ( -1.404 1.404 -3.529) 4.050 3.457 ( -2.603 2.603 -6.713) 7.656 3.576 ( -3.466 3.466 -0.085) 4.902 3.598 ( -4.676 4.676 -2.687) 7.138 3.853 ( 1.631 -1.631 -6.335) 6.742 4.024 ( -4.785 4.785 -4.531) 8.143 5.721 ( 7.466 -7.466 -0.674) 10.580 5.812 ( 4.030 -4.030 8.351) 10.111 6.424 ( -0.139 0.139 0.451) 0.492 6.453 ( -5.580 5.580 -15.238) 17.160 6.840 ( 6.584 -6.584 18.029) 20.292 7.640 ( 3.263 -3.263 4.075) 6.156 7.813 ( 2.717 -2.717 -0.244) 3.850 8.188 ( 2.318 -2.318 -0.414) 3.304 8.738 ( -7.065 7.065 -12.817) 16.252 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 3.207 -3.207 -0.564) 4.571 1.255 ( 3.290 -3.290 -0.340) 4.666 1.302 ( -1.053 1.053 0.471) 1.562 1.325 ( -1.179 1.179 1.830) 2.476 1.478 ( -0.580 0.580 1.633) 1.827 1.562 ( 2.249 -2.249 1.636) 3.577 1.837 ( -6.813 6.813 -0.699) 9.660 2.095 ( 8.335 -8.335 0.893) 11.821 2.125 ( 8.099 -8.099 -0.859) 11.485 2.249 ( -3.236 3.236 -0.010) 4.577 2.301 ( 7.004 -7.004 -3.476) 10.498 2.595 ( 3.038 -3.038 8.876) 9.861 2.610 ( -4.948 4.948 -2.638) 7.478 2.898 ( -5.890 5.890 0.726) 8.362 2.932 ( 2.620 -2.620 -7.399) 8.275 3.433 ( -2.836 2.836 -7.636) 8.625 3.493 ( -5.064 5.064 3.188) 7.839 3.642 ( 3.791 -3.791 2.854) 6.073 3.682 ( -4.136 4.136 -2.500) 6.361 3.755 ( -0.805 0.805 -0.870) 1.433 4.136 ( -7.583 7.583 -3.228) 11.200 5.573 ( 3.904 -3.904 -0.220) 5.526 5.903 ( 0.548 -0.548 14.186) 14.208 6.397 ( 2.066 -2.066 0.140) 2.925 6.399 ( -4.847 4.847 -15.028) 16.518 6.745 ( 8.906 -8.906 3.914) 13.189 7.763 ( 1.184 -1.184 -0.083) 1.676 7.766 ( -1.613 1.613 15.019) 15.191 8.089 ( 1.873 -1.873 -6.482) 7.002 8.801 ( -7.165 7.165 -6.163) 11.860 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 7.279 -7.279 0.000) 10.294 1.140 ( 5.747 -5.747 0.000) 8.128 1.340 ( -1.651 1.651 0.000) 2.334 1.367 ( -1.215 1.215 0.000) 1.718 1.476 ( 1.438 -1.438 0.000) 2.034 1.531 ( 1.806 -1.806 0.000) 2.554 1.883 ( 8.893 -8.893 0.000) 12.576 1.911 ( 7.860 -7.860 0.000) 11.116 1.924 ( 0.021 -0.021 0.000) 0.030 2.089 ( 7.321 -7.321 0.000) 10.354 2.290 ( -0.222 0.222 0.000) 0.314 2.566 ( 3.557 -3.557 0.000) 5.030 2.600 ( 3.401 -3.401 0.000) 4.810 2.810 ( 2.945 -2.945 0.000) 4.164 3.033 ( -0.817 0.817 0.000) 1.156 3.444 ( -2.320 2.320 0.000) 3.282 3.537 ( 1.631 -1.631 0.000) 2.307 3.644 ( -4.861 4.861 0.000) 6.874 3.713 ( 0.187 -0.187 0.000) 0.264 3.819 ( -2.291 2.291 0.000) 3.240 4.263 ( -3.855 3.855 0.000) 5.451 5.539 ( -1.162 1.162 0.000) 1.643 6.028 ( -0.386 0.386 0.000) 0.546 6.330 ( 1.208 -1.208 0.000) 1.709 6.361 ( 0.440 -0.440 0.000) 0.623 6.683 ( -3.861 3.861 0.000) 5.461 7.753 ( -0.372 0.372 0.000) 0.526 7.947 ( 1.175 -1.175 0.000) 1.661 7.994 ( -3.603 3.603 0.000) 5.095 8.911 ( -4.572 4.572 0.000) 6.465 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 -0.000 9.315) 9.315 1.141 ( 0.000 -0.000 9.315) 9.315 1.354 ( -0.000 0.000 -1.514) 1.514 1.385 ( 0.000 -0.000 1.173) 1.173 1.402 ( -0.000 0.000 -1.896) 1.896 1.402 ( -0.000 0.000 -1.896) 1.896 1.738 ( 0.000 -0.000 8.565) 8.565 1.869 ( -0.000 0.000 -0.135) 0.135 1.869 ( -0.000 0.000 -0.135) 0.135 2.350 ( 0.000 -0.000 18.031) 18.031 2.350 ( 0.000 -0.000 18.031) 18.031 2.686 ( -0.000 0.000 -6.491) 6.491 2.748 ( 0.000 -0.000 1.891) 1.891 2.845 ( 0.000 -0.000 2.506) 2.506 2.845 ( 0.000 -0.000 2.506) 2.506 3.382 ( -0.000 0.000 -8.270) 8.270 3.382 ( -0.000 0.000 -8.270) 8.270 3.482 ( -0.000 0.000 -3.583) 3.583 3.482 ( -0.000 0.000 -3.583) 3.583 3.692 ( -0.000 0.000 -16.450) 16.450 4.063 ( 0.000 -0.000 2.500) 2.500 6.035 ( -0.000 0.000 -0.381) 0.381 6.035 ( -0.000 0.000 -0.381) 0.381 6.197 ( -0.000 0.000 -11.872) 11.872 6.307 ( 0.000 -0.000 0.308) 0.308 6.980 ( 0.000 -0.000 30.120) 30.120 7.913 ( -0.000 0.000 -0.108) 0.108 7.913 ( -0.000 0.000 -0.108) 0.108 8.138 ( -0.000 0.000 -1.550) 1.550 8.529 ( -0.000 0.000 -19.861) 19.861 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -0.760 0.760 4.827) 4.946 1.250 ( -1.050 1.050 5.526) 5.722 1.334 ( 0.419 -0.419 -0.685) 0.906 1.361 ( 0.732 -0.732 -1.387) 1.731 1.397 ( -1.652 1.652 -1.602) 2.833 1.471 ( -5.536 5.536 -0.485) 7.844 1.727 ( 4.080 -4.080 2.884) 6.450 1.948 ( -6.139 6.139 0.068) 8.683 2.043 ( -10.865 10.865 1.248) 15.416 2.469 ( 5.231 -5.231 5.961) 9.500 2.472 ( 5.995 -5.995 8.479) 11.991 2.581 ( 2.121 -2.121 -1.932) 3.568 2.711 ( 2.245 -2.245 7.329) 7.987 2.833 ( 0.807 -0.807 -1.989) 2.294 2.927 ( -3.488 3.488 -4.476) 6.661 3.307 ( -1.689 1.689 -4.128) 4.769 3.308 ( -1.591 1.591 -6.768) 7.132 3.480 ( -2.431 2.431 -1.800) 3.880 3.498 ( -3.811 3.811 1.619) 5.627 3.623 ( -5.795 5.795 -8.967) 12.148 4.054 ( 2.531 -2.531 1.274) 3.799 5.908 ( 7.908 -7.908 -0.287) 11.188 5.977 ( 2.553 -2.553 4.714) 5.938 6.159 ( -4.216 4.216 -10.651) 12.207 6.380 ( -3.589 3.589 0.228) 5.081 7.254 ( 7.306 -7.306 20.549) 23.001 7.807 ( 4.515 -4.515 5.652) 8.527 7.879 ( 2.486 -2.486 -0.085) 3.516 8.177 ( 0.089 -0.089 -5.567) 5.568 8.370 ( -8.530 8.530 -14.849) 19.131 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.241 0.241 0.000) 0.340 1.309 ( -1.041 1.041 0.000) 1.472 1.311 ( 1.319 -1.319 0.000) 1.866 1.320 ( 1.929 -1.929 0.000) 2.727 1.446 ( -2.482 2.482 0.000) 3.510 1.640 ( -8.269 8.269 0.000) 11.694 1.647 ( 3.728 -3.728 0.000) 5.272 2.120 ( -6.977 6.977 0.000) 9.868 2.312 ( 7.847 -7.847 0.000) 11.097 2.315 ( 8.807 -8.807 0.000) 12.455 2.356 ( -13.169 13.169 0.000) 18.624 2.463 ( 7.102 -7.102 0.000) 10.044 2.747 ( 2.810 -2.810 0.000) 3.974 2.830 ( -1.132 1.132 0.000) 1.601 2.901 ( 0.012 -0.012 0.000) 0.017 3.312 ( -2.671 2.671 0.000) 3.777 3.383 ( -5.157 5.157 0.000) 7.293 3.553 ( -4.484 4.484 0.000) 6.341 3.652 ( -4.357 4.357 0.000) 6.162 3.701 ( -4.790 4.790 0.000) 6.774 4.004 ( 0.308 -0.308 0.000) 0.436 5.712 ( 7.454 -7.454 0.000) 10.542 6.030 ( 0.407 -0.407 0.000) 0.575 6.146 ( -4.656 4.656 0.000) 6.585 6.429 ( -0.088 0.088 0.000) 0.125 7.067 ( 13.784 -13.784 0.000) 19.493 7.810 ( 2.722 -2.722 0.000) 3.849 7.894 ( -0.826 0.826 0.000) 1.169 8.035 ( 2.161 -2.161 0.000) 3.056 8.544 ( -10.126 10.126 0.000) 14.321 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 -0.000 0.000) 0.000 1.281 ( 0.000 -0.000 0.000) 0.000 1.334 ( 0.000 -0.000 0.000) 0.000 1.352 ( -0.000 0.000 -0.000) 0.000 1.352 ( -0.000 0.000 -0.000) 0.000 1.400 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 -0.000 0.000) 0.000 1.866 ( 0.000 -0.000 0.000) 0.000 1.866 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.664 ( 0.000 -0.000 0.000) 0.000 2.664 ( 0.000 -0.000 0.000) 0.000 2.772 ( 0.000 -0.000 0.000) 0.000 2.812 ( 0.000 -0.000 0.000) 0.000 2.812 ( 0.000 -0.000 0.000) 0.000 3.251 ( 0.000 -0.000 0.000) 0.000 3.251 ( 0.000 -0.000 0.000) 0.000 3.441 ( 0.000 -0.000 0.000) 0.000 3.441 ( 0.000 -0.000 0.000) 0.000 3.497 ( 0.000 -0.000 0.000) 0.000 4.095 ( 0.000 -0.000 0.000) 0.000 6.030 ( 0.000 -0.000 0.000) 0.000 6.030 ( 0.000 -0.000 0.000) 0.000 6.045 ( 0.000 -0.000 0.000) 0.000 6.311 ( 0.000 -0.000 0.000) 0.000 7.553 ( -0.000 0.000 -0.000) 0.000 7.912 ( 0.000 -0.000 0.000) 0.000 7.912 ( 0.000 -0.000 0.000) 0.000 8.100 ( 0.000 -0.000 0.000) 0.000 8.122 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 6.522 12.308) 13.929 0.987 ( 0.000 7.260 10.072) 12.416 1.377 ( -0.000 -1.206 -1.580) 1.988 1.390 ( -0.000 -0.265 -1.003) 1.037 1.435 ( 0.000 1.282 3.250) 3.494 1.489 ( 0.000 2.093 6.615) 6.938 1.539 ( 0.000 11.194 0.787) 11.222 1.892 ( 0.000 0.512 13.698) 13.707 1.910 ( 0.000 0.982 13.996) 14.031 1.936 ( 0.000 4.880 7.035) 8.562 2.111 ( 0.000 16.041 1.598) 16.121 2.508 ( -0.000 -5.703 2.488) 6.222 2.626 ( 0.000 -1.912 8.315) 8.532 2.756 ( 0.000 1.469 4.497) 4.731 2.907 ( 0.000 8.131 6.343) 10.312 3.485 ( -0.000 -1.069 -2.228) 2.471 3.581 ( -0.000 -1.088 -6.718) 6.805 3.622 ( 0.000 3.888 -1.953) 4.351 3.666 ( -0.000 0.816 -8.730) 8.768 3.929 ( -0.000 -4.525 3.081) 5.474 4.196 ( -0.000 5.935 -9.981) 11.613 5.714 ( -0.000 -13.547 0.733) 13.566 6.040 ( -0.000 -0.507 -0.571) 0.764 6.301 ( 0.000 -0.578 1.251) 1.378 6.436 ( 0.000 -1.438 8.880) 8.996 6.749 ( -0.000 2.897 -16.172) 16.429 7.765 ( -0.000 -5.093 -3.840) 6.378 7.925 ( 0.000 0.625 0.146) 0.642 8.161 ( -0.000 -6.129 -0.193) 6.132 8.922 ( -0.000 2.427 -7.363) 7.752 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -2.192 4.814 7.561) 9.228 1.164 ( -1.261 4.093 6.540) 7.818 1.339 ( 0.259 -1.602 -1.635) 2.303 1.359 ( 1.335 -1.358 -1.146) 2.223 1.459 ( 0.982 1.727 0.296) 2.008 1.551 ( 1.870 -1.042 4.027) 4.560 1.725 ( -3.451 14.000 -0.168) 14.420 2.014 ( -0.564 -6.640 6.665) 9.425 2.071 ( -6.105 4.416 6.848) 10.182 2.149 ( -0.330 3.523 13.482) 13.939 2.297 ( -1.894 4.417 2.618) 5.472 2.480 ( -0.557 2.380 0.151) 2.449 2.632 ( 5.881 0.158 2.249) 6.298 2.875 ( -5.758 1.215 2.784) 6.510 3.007 ( -0.101 0.556 -1.737) 1.826 3.463 ( -2.248 0.390 -3.680) 4.330 3.518 ( -2.740 1.353 -2.942) 4.242 3.554 ( 0.614 0.174 -5.963) 5.997 3.677 ( -1.931 4.496 -3.719) 6.146 3.873 ( 3.231 -6.168 1.567) 7.137 4.158 ( -3.620 6.695 -11.699) 13.957 5.608 ( 0.170 -7.440 3.370) 8.170 5.902 ( 15.212 -0.325 0.476) 15.223 6.349 ( -6.841 -1.768 -2.194) 7.399 6.570 ( -4.141 -6.137 12.453) 14.487 6.633 ( -0.260 2.481 -6.358) 6.830 7.674 ( 3.380 1.286 -3.490) 5.025 7.863 ( 8.465 -1.499 0.524) 8.613 8.124 ( -2.530 -5.063 2.780) 6.306 8.863 ( -4.556 1.742 -10.429) 11.514 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 1.156 0.000 1.156) 1.635 1.260 ( 1.314 0.000 1.314) 1.859 1.297 ( 0.071 0.000 0.071) 0.101 1.310 ( 0.961 0.000 0.961) 1.359 1.465 ( 0.967 0.000 0.967) 1.368 1.551 ( 2.381 -0.000 2.381) 3.367 1.922 ( -1.042 -0.000 -1.042) 1.474 1.923 ( -0.947 0.000 -0.947) 1.339 2.208 ( 5.631 -0.000 5.631) 7.963 2.295 ( -0.550 0.000 -0.550) 0.778 2.304 ( 4.179 -0.000 4.179) 5.909 2.528 ( 6.129 0.000 6.129) 8.667 2.624 ( -7.126 -0.000 -7.126) 10.078 2.875 ( -4.232 0.000 -4.232) 5.985 3.012 ( -1.641 0.000 -1.641) 2.320 3.418 ( -2.927 0.000 -2.927) 4.139 3.536 ( -5.750 -0.000 -5.750) 8.132 3.580 ( -1.368 0.000 -1.368) 1.934 3.695 ( -0.568 -0.000 -0.568) 0.803 3.788 ( 1.505 0.000 1.505) 2.128 4.156 ( -7.102 0.000 -7.102) 10.044 5.595 ( 2.796 0.000 2.796) 3.955 5.788 ( 7.935 0.000 7.935) 11.222 6.362 ( -2.797 0.000 -2.797) 3.956 6.569 ( -8.265 -0.000 -8.265) 11.689 6.693 ( 9.726 0.000 9.726) 13.755 7.638 ( 4.104 0.000 4.104) 5.804 7.788 ( 2.386 0.000 2.386) 3.374 8.131 ( 1.284 0.000 1.284) 1.816 8.836 ( -9.376 0.000 -9.376) 13.259 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 2.889 7.743) 8.265 1.195 ( 0.000 2.937 6.742) 7.354 1.338 ( -0.000 -1.147 -1.327) 1.754 1.369 ( -0.000 -0.991 -0.960) 1.380 1.435 ( 0.000 2.418 -0.879) 2.573 1.543 ( 0.000 10.813 -0.412) 10.821 1.655 ( 0.000 -3.629 5.080) 6.243 1.965 ( 0.000 7.360 1.238) 7.464 2.151 ( 0.000 16.152 1.426) 16.215 2.224 ( -0.000 -10.348 10.142) 14.490 2.357 ( 0.000 0.515 17.875) 17.883 2.534 ( -0.000 -8.530 -0.079) 8.530 2.707 ( -0.000 -0.359 -1.389) 1.435 2.855 ( 0.000 0.798 2.481) 2.606 2.955 ( -0.000 2.085 -2.738) 3.441 3.382 ( -0.000 -0.117 -7.695) 7.696 3.420 ( -0.000 3.284 -6.259) 7.068 3.474 ( -0.000 -0.634 -4.602) 4.645 3.565 ( 0.000 6.260 -1.338) 6.402 3.854 ( -0.000 11.906 -12.884) 17.543 3.997 ( -0.000 -5.316 2.253) 5.774 5.775 ( -0.000 -11.132 4.167) 11.887 6.029 ( -0.000 -0.386 -0.318) 0.500 6.218 ( -0.000 -1.633 -8.713) 8.865 6.466 ( 0.000 6.577 -5.060) 8.298 6.903 ( 0.000 -7.413 23.922) 25.044 7.711 ( -0.000 -5.624 1.532) 5.829 7.929 ( 0.000 1.341 0.198) 1.355 8.174 ( -0.000 -3.260 0.069) 3.260 8.618 ( -0.000 5.610 -16.987) 17.889 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -0.110 1.333 2.517) 2.850 1.282 ( -0.596 1.256 3.118) 3.414 1.311 ( 0.688 -1.362 -0.385) 1.573 1.334 ( 1.188 -1.188 -1.051) 1.982 1.464 ( -0.016 2.869 0.330) 2.888 1.631 ( 2.752 -3.129 2.114) 4.672 1.714 ( -3.112 13.978 -0.462) 14.328 2.108 ( -0.137 -16.806 1.165) 16.847 2.136 ( -6.070 8.715 0.933) 10.662 2.341 ( -0.639 -1.219 0.299) 1.409 2.412 ( -1.838 4.756 -4.128) 6.561 2.513 ( 7.308 -0.750 8.585) 11.299 2.675 ( 3.368 -2.259 4.712) 6.217 2.830 ( 1.608 -0.168 -0.706) 1.764 2.951 ( -3.254 -0.395 -4.802) 5.814 3.319 ( -4.334 0.263 -4.819) 6.487 3.395 ( -1.888 3.192 -5.371) 6.527 3.468 ( -7.505 -1.533 -2.578) 8.082 3.686 ( 0.256 8.773 4.369) 9.804 3.854 ( 5.230 2.804 -3.665) 6.975 3.979 ( -4.669 1.775 -1.738) 5.288 5.716 ( 5.041 -4.969 3.603) 7.943 5.958 ( 5.266 -0.281 5.388) 7.539 6.185 ( -9.842 -0.605 -10.507) 14.409 6.467 ( 1.038 1.778 -1.769) 2.714 6.959 ( 4.677 -10.795 8.633) 14.592 7.778 ( 2.827 1.503 12.302) 12.712 7.878 ( 8.085 0.954 1.471) 8.273 8.121 ( -1.058 -2.810 -5.879) 6.601 8.560 ( -9.891 4.584 -10.771) 15.325 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 4.067 -2.776 -0.000) 4.924 1.261 ( 3.896 -2.650 -0.000) 4.712 1.307 ( -0.922 1.248 -0.000) 1.552 1.339 ( -1.010 1.311 -0.000) 1.655 1.488 ( -0.024 -0.606 0.000) 0.606 1.591 ( 2.853 0.513 -0.000) 2.898 1.895 ( -0.232 -17.460 0.000) 17.462 1.912 ( -0.952 13.503 -0.000) 13.536 2.175 ( 4.788 -8.706 0.000) 9.936 2.287 ( -0.650 6.149 -0.000) 6.183 2.377 ( 16.546 -1.379 -0.000) 16.604 2.524 ( -5.118 -4.651 0.000) 6.915 2.676 ( -0.457 1.020 -0.000) 1.118 2.880 ( 1.942 -1.192 -0.000) 2.279 2.906 ( -4.545 4.432 0.000) 6.348 3.365 ( -5.135 1.511 0.000) 5.353 3.454 ( -7.475 1.186 0.000) 7.568 3.526 ( -8.592 -4.130 0.000) 9.533 3.719 ( 5.629 -5.149 -0.000) 7.629 3.824 ( 1.097 8.412 -0.000) 8.483 4.067 ( -8.082 -0.728 0.000) 8.114 5.622 ( 7.007 0.983 -0.000) 7.076 6.023 ( -0.042 -0.019 0.000) 0.046 6.189 ( -8.442 0.001 0.000) 8.442 6.472 ( 0.560 4.305 -0.000) 4.341 6.805 ( 12.341 -4.117 -0.000) 13.010 7.731 ( 3.792 -4.178 0.000) 5.642 7.976 ( 1.064 -2.419 0.000) 2.643 8.018 ( 2.172 7.860 -0.000) 8.154 8.685 ( -13.474 1.209 0.000) 13.528 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.000 0.493 0.000) 0.493 1.287 ( 0.000 0.389 0.000) 0.389 1.329 ( -0.000 -0.361 0.000) 0.361 1.339 ( -0.000 -0.958 -0.000) 0.958 1.417 ( 0.000 4.109 -0.000) 4.109 1.533 ( 0.000 10.748 0.000) 10.748 1.720 ( -0.000 -4.811 0.000) 4.811 1.980 ( 0.000 8.628 0.000) 8.628 2.170 ( 0.000 15.965 0.000) 15.965 2.333 ( -0.000 -17.091 0.000) 17.091 2.457 ( -0.000 -7.885 0.000) 7.885 2.664 ( 0.000 0.019 0.000) 0.019 2.770 ( -0.000 -3.499 0.000) 3.499 2.829 ( 0.000 1.315 0.000) 1.315 2.865 ( 0.000 1.775 0.000) 1.775 3.251 ( -0.000 -0.024 0.000) 0.024 3.305 ( 0.000 3.223 0.000) 3.223 3.425 ( -0.000 -1.340 0.000) 1.340 3.610 ( 0.000 8.461 0.000) 8.461 3.671 ( 0.000 16.109 0.000) 16.109 4.026 ( -0.000 -5.590 0.000) 5.590 5.876 ( -0.000 -7.746 0.000) 7.746 6.025 ( -0.000 -0.296 0.000) 0.296 6.036 ( -0.000 -0.642 0.000) 0.642 6.426 ( 0.000 4.755 0.000) 4.755 7.241 ( -0.000 -19.074 -0.000) 19.074 7.900 ( 0.000 2.621 -0.000) 2.621 7.932 ( 0.000 1.671 0.000) 1.671 8.064 ( -0.000 -2.703 0.000) 2.703 8.326 ( 0.000 8.211 0.000) 8.211 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 0.000 0.000 0.000) 0.000 1.309 ( -0.000 -1.308 0.000) 1.308 1.309 ( 0.000 1.308 0.000) 1.308 1.323 ( 0.000 -0.000 0.000) 0.000 1.491 ( -0.000 -0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.891 ( -0.000 -17.861 0.000) 17.861 1.891 ( 0.000 17.861 0.000) 17.861 2.227 ( -0.000 -10.750 0.000) 10.750 2.227 ( 0.000 10.750 0.000) 10.750 2.429 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 -0.000 0.000) 0.000 2.684 ( -0.000 -0.000 0.000) 0.000 2.864 ( -0.000 -1.202 0.000) 1.202 2.864 ( 0.000 1.202 0.000) 1.202 3.251 ( 0.000 -0.000 0.000) 0.000 3.377 ( -0.000 -2.595 0.000) 2.595 3.377 ( 0.000 2.595 0.000) 2.595 3.839 ( -0.000 -9.406 0.000) 9.406 3.839 ( 0.000 9.406 0.000) 9.406 3.941 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 -0.000 0.000) 0.000 6.023 ( -0.000 -0.251 0.000) 0.251 6.023 ( 0.000 0.251 0.000) 0.251 6.470 ( -0.000 -0.000 0.000) 0.000 6.962 ( -0.000 -0.000 -0.000) 0.000 7.950 ( -0.000 0.000 -0.000) 0.000 7.990 ( -0.000 -3.011 0.000) 3.011 7.990 ( 0.000 3.011 0.000) 3.011 8.424 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15360 10.0 65.215 65.215 65.215 -0.000 -0.000 0.000 3/15360 20.0 11.315 11.315 11.315 -0.000 -0.000 0.000 3/15360 30.0 5.572 5.572 5.572 -0.000 -0.000 0.000 3/15360 40.0 3.728 3.728 3.728 -0.000 -0.000 0.000 3/15360 50.0 2.823 2.823 2.823 -0.000 -0.000 0.000 3/15360 60.0 2.284 2.284 2.284 -0.000 -0.000 0.000 3/15360 70.0 1.928 1.928 1.928 -0.000 -0.000 0.000 3/15360 80.0 1.675 1.675 1.675 -0.000 -0.000 0.000 3/15360 90.0 1.485 1.485 1.485 -0.000 -0.000 0.000 3/15360 100.0 1.337 1.337 1.337 -0.000 -0.000 0.000 3/15360 110.0 1.218 1.218 1.218 -0.000 -0.000 0.000 3/15360 120.0 1.120 1.120 1.120 -0.000 -0.000 0.000 3/15360 130.0 1.037 1.037 1.037 -0.000 -0.000 0.000 3/15360 140.0 0.966 0.966 0.966 -0.000 -0.000 0.000 3/15360 150.0 0.905 0.905 0.905 -0.000 -0.000 0.000 3/15360 160.0 0.851 0.851 0.851 -0.000 -0.000 0.000 3/15360 170.0 0.803 0.803 0.803 -0.000 -0.000 0.000 3/15360 180.0 0.761 0.761 0.761 -0.000 -0.000 0.000 3/15360 190.0 0.722 0.722 0.722 -0.000 -0.000 0.000 3/15360 200.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/15360 210.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/15360 220.0 0.628 0.628 0.628 -0.000 -0.000 0.000 3/15360 230.0 0.602 0.602 0.602 -0.000 -0.000 0.000 3/15360 240.0 0.577 0.577 0.577 -0.000 -0.000 0.000 3/15360 250.0 0.555 0.555 0.555 -0.000 -0.000 0.000 3/15360 260.0 0.535 0.535 0.535 -0.000 -0.000 0.000 3/15360 270.0 0.516 0.516 0.516 -0.000 -0.000 0.000 3/15360 280.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/15360 290.0 0.481 0.481 0.481 -0.000 -0.000 0.000 3/15360 300.0 0.466 0.466 0.466 -0.000 -0.000 0.000 3/15360 310.0 0.451 0.451 0.451 -0.000 -0.000 0.000 3/15360 320.0 0.437 0.437 0.437 -0.000 -0.000 0.000 3/15360 330.0 0.424 0.424 0.424 -0.000 -0.000 0.000 3/15360 340.0 0.412 0.412 0.412 -0.000 -0.000 0.000 3/15360 350.0 0.401 0.401 0.401 -0.000 -0.000 0.000 3/15360 360.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/15360 370.0 0.380 0.380 0.380 -0.000 -0.000 0.000 3/15360 380.0 0.370 0.370 0.370 -0.000 -0.000 0.000 3/15360 390.0 0.361 0.361 0.361 -0.000 -0.000 0.000 3/15360 400.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/15360 410.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/15360 420.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/15360 430.0 0.328 0.328 0.328 -0.000 -0.000 0.000 3/15360 440.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/15360 450.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/15360 460.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/15360 470.0 0.300 0.300 0.300 -0.000 -0.000 0.000 3/15360 480.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/15360 490.0 0.288 0.288 0.288 -0.000 -0.000 0.000 3/15360 500.0 0.283 0.283 0.283 -0.000 -0.000 0.000 3/15360 510.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/15360 520.0 0.272 0.272 0.272 -0.000 -0.000 0.000 3/15360 530.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/15360 540.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/15360 550.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/15360 560.0 0.253 0.253 0.253 -0.000 -0.000 0.000 3/15360 570.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/15360 580.0 0.244 0.244 0.244 -0.000 -0.000 0.000 3/15360 590.0 0.240 0.240 0.240 -0.000 -0.000 0.000 3/15360 600.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/15360 610.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/15360 620.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/15360 630.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/15360 640.0 0.221 0.221 0.221 -0.000 -0.000 0.000 3/15360 650.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/15360 660.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/15360 670.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/15360 680.0 0.209 0.209 0.209 -0.000 -0.000 0.000 3/15360 690.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/15360 700.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/15360 710.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/15360 720.0 0.197 0.197 0.197 -0.000 -0.000 0.000 3/15360 730.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/15360 740.0 0.192 0.192 0.192 -0.000 -0.000 0.000 3/15360 750.0 0.189 0.189 0.189 -0.000 -0.000 0.000 3/15360 760.0 0.187 0.187 0.187 -0.000 -0.000 0.000 3/15360 770.0 0.184 0.184 0.184 -0.000 -0.000 0.000 3/15360 780.0 0.182 0.182 0.182 -0.000 -0.000 0.000 3/15360 790.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/15360 800.0 0.178 0.178 0.178 -0.000 -0.000 0.000 3/15360 810.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/15360 820.0 0.173 0.173 0.173 -0.000 -0.000 0.000 3/15360 830.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/15360 840.0 0.169 0.169 0.169 -0.000 -0.000 0.000 3/15360 850.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/15360 860.0 0.165 0.165 0.165 -0.000 -0.000 0.000 3/15360 870.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/15360 880.0 0.162 0.162 0.162 -0.000 -0.000 0.000 3/15360 890.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/15360 900.0 0.158 0.158 0.158 -0.000 -0.000 0.000 3/15360 910.0 0.156 0.156 0.156 -0.000 -0.000 0.000 3/15360 920.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/15360 930.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/15360 940.0 0.151 0.151 0.151 -0.000 -0.000 0.000 3/15360 950.0 0.150 0.150 0.150 -0.000 -0.000 0.000 3/15360 960.0 0.148 0.148 0.148 -0.000 -0.000 0.000 3/15360 970.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/15360 980.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/15360 990.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/15360 1000.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/15360 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:44:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|