----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:53:18]------------------------- 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 5.307326215000000 5.307326215000000 b 5.307326215000000 0.000000000000000 5.307326215000000 c 5.307326215000000 5.307326215000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 *5 Cl 0.24303491678719 0.75696508321281 0.24303491678719 35.453 6 Cl 0.24303491678719 0.24303491678719 0.75696508321281 35.453 7 Cl 0.75696508321281 0.24303491678719 0.24303491678719 35.453 8 Cl 0.75696508321281 0.75696508321281 0.24303491678719 35.453 9 Cl 0.75696508321281 0.24303491678719 0.75696508321281 35.453 10 Cl 0.24303491678719 0.75696508321281 0.75696508321281 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.614652430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.614652430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.614652430000000 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 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 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 4 14 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 4 15 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 4 16 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 4 *17 Cl 0.50000000000000 0.74303491678719 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.74303491678719 35.453 > 6 19 Cl 0.24303491678719 0.00000000000000 0.00000000000000 35.453 > 7 20 Cl 0.00000000000000 0.00000000000000 0.75696508321281 35.453 > 8 21 Cl 0.50000000000000 0.25696508321281 0.00000000000000 35.453 > 9 22 Cl 0.75696508321281 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.50000000000000 0.24303491678719 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.24303491678719 35.453 > 6 25 Cl 0.24303491678719 0.50000000000000 0.50000000000000 35.453 > 7 26 Cl 0.00000000000000 0.50000000000000 0.25696508321281 35.453 > 8 27 Cl 0.50000000000000 0.75696508321281 0.50000000000000 35.453 > 9 28 Cl 0.75696508321281 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.00000000000000 0.74303491678719 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.24303491678719 35.453 > 6 31 Cl 0.74303491678719 0.00000000000000 0.50000000000000 35.453 > 7 32 Cl 0.50000000000000 0.00000000000000 0.25696508321281 35.453 > 8 33 Cl 0.00000000000000 0.25696508321281 0.50000000000000 35.453 > 9 34 Cl 0.25696508321281 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.00000000000000 0.24303491678719 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.74303491678719 35.453 > 6 37 Cl 0.74303491678719 0.50000000000000 0.00000000000000 35.453 > 7 38 Cl 0.50000000000000 0.50000000000000 0.75696508321281 35.453 > 8 39 Cl 0.00000000000000 0.75696508321281 0.00000000000000 35.453 > 9 40 Cl 0.25696508321281 0.50000000000000 0.00000000000000 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.614652430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.614652430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.614652430000000 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 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 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 4 14 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 4 15 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 4 16 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 4 *17 Cl 0.50000000000000 0.74303491678719 0.00000000000000 35.453 > 5 18 Cl 0.50000000000000 0.00000000000000 0.74303491678719 35.453 > 6 19 Cl 0.24303491678719 0.00000000000000 0.00000000000000 35.453 > 7 20 Cl 0.00000000000000 0.00000000000000 0.75696508321281 35.453 > 8 21 Cl 0.50000000000000 0.25696508321281 0.00000000000000 35.453 > 9 22 Cl 0.75696508321281 0.00000000000000 0.00000000000000 35.453 > 10 23 Cl 0.50000000000000 0.24303491678719 0.50000000000000 35.453 > 5 24 Cl 0.50000000000000 0.50000000000000 0.24303491678719 35.453 > 6 25 Cl 0.24303491678719 0.50000000000000 0.50000000000000 35.453 > 7 26 Cl 0.00000000000000 0.50000000000000 0.25696508321281 35.453 > 8 27 Cl 0.50000000000000 0.75696508321281 0.50000000000000 35.453 > 9 28 Cl 0.75696508321281 0.50000000000000 0.50000000000000 35.453 > 10 29 Cl 0.00000000000000 0.74303491678719 0.50000000000000 35.453 > 5 30 Cl 0.00000000000000 0.00000000000000 0.24303491678719 35.453 > 6 31 Cl 0.74303491678719 0.00000000000000 0.50000000000000 35.453 > 7 32 Cl 0.50000000000000 0.00000000000000 0.25696508321281 35.453 > 8 33 Cl 0.00000000000000 0.25696508321281 0.50000000000000 35.453 > 9 34 Cl 0.25696508321281 0.00000000000000 0.50000000000000 35.453 > 10 35 Cl 0.00000000000000 0.24303491678719 0.00000000000000 35.453 > 5 36 Cl 0.00000000000000 0.50000000000000 0.74303491678719 35.453 > 6 37 Cl 0.74303491678719 0.50000000000000 0.00000000000000 35.453 > 7 38 Cl 0.50000000000000 0.50000000000000 0.75696508321281 35.453 > 8 39 Cl 0.00000000000000 0.75696508321281 0.00000000000000 35.453 > 9 40 Cl 0.25696508321281 0.50000000000000 0.00000000000000 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 -------------------------- Born effective charges -------------------------- 1 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 2 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 3 Na 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 4 Er 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 5 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 6 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 7 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 8 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 9 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 10 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (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 19:53:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:53:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.307326215000000 5.307326215000000 b 5.307326215000000 0.000000000000000 5.307326215000000 c 5.307326215000000 5.307326215000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 5 Cl 0.24303491678719 0.75696508321281 0.24303491678719 35.453 6 Cl 0.24303491678719 0.24303491678719 0.75696508321281 35.453 7 Cl 0.75696508321281 0.24303491678719 0.24303491678719 35.453 8 Cl 0.75696508321281 0.75696508321281 0.24303491678719 35.453 9 Cl 0.75696508321281 0.24303491678719 0.75696508321281 35.453 10 Cl 0.24303491678719 0.75696508321281 0.75696508321281 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.614652430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.614652430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.614652430000000 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 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 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 13 14 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 13 15 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 13 16 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 13 17 Cl 0.50000000000000 0.74303491678719 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.74303491678719 35.453 > 18 19 Cl 0.24303491678719 0.00000000000000 0.00000000000000 35.453 > 19 20 Cl 0.00000000000000 0.00000000000000 0.75696508321281 35.453 > 20 21 Cl 0.50000000000000 0.25696508321281 0.00000000000000 35.453 > 21 22 Cl 0.75696508321281 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.50000000000000 0.24303491678719 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.24303491678719 35.453 > 18 25 Cl 0.24303491678719 0.50000000000000 0.50000000000000 35.453 > 19 26 Cl 0.00000000000000 0.50000000000000 0.25696508321281 35.453 > 20 27 Cl 0.50000000000000 0.75696508321281 0.50000000000000 35.453 > 21 28 Cl 0.75696508321281 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.00000000000000 0.74303491678719 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.24303491678719 35.453 > 18 31 Cl 0.74303491678719 0.00000000000000 0.50000000000000 35.453 > 19 32 Cl 0.50000000000000 0.00000000000000 0.25696508321281 35.453 > 20 33 Cl 0.00000000000000 0.25696508321281 0.50000000000000 35.453 > 21 34 Cl 0.25696508321281 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.00000000000000 0.24303491678719 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.74303491678719 35.453 > 18 37 Cl 0.74303491678719 0.50000000000000 0.00000000000000 35.453 > 19 38 Cl 0.50000000000000 0.50000000000000 0.75696508321281 35.453 > 20 39 Cl 0.00000000000000 0.75696508321281 0.00000000000000 35.453 > 21 40 Cl 0.25696508321281 0.50000000000000 0.00000000000000 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 -------------------------- Born effective charges -------------------------- 1 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 2 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 3 Na 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 4 Er 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 5 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 6 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 7 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 8 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 9 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 10 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 ---------------------------------------------------------------------------- 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: -0.00000056 (yxz) -0.00000056 (yxz) -0.00000056 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:53:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:53:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.307326215000000 5.307326215000000 b 5.307326215000000 0.000000000000000 5.307326215000000 c 5.307326215000000 5.307326215000000 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 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 5 Cl 0.24303491678719 0.75696508321281 0.24303491678719 35.453 6 Cl 0.24303491678719 0.24303491678719 0.75696508321281 35.453 7 Cl 0.75696508321281 0.24303491678719 0.24303491678719 35.453 8 Cl 0.75696508321281 0.75696508321281 0.24303491678719 35.453 9 Cl 0.75696508321281 0.24303491678719 0.75696508321281 35.453 10 Cl 0.24303491678719 0.75696508321281 0.75696508321281 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.614652430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.614652430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.614652430000000 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 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 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 13 14 Er 0.00000000000000 0.50000000000000 0.50000000000000 167.259 > 13 15 Er 0.50000000000000 0.00000000000000 0.50000000000000 167.259 > 13 16 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 13 17 Cl 0.50000000000000 0.74303491678719 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.00000000000000 0.74303491678719 35.453 > 18 19 Cl 0.24303491678719 0.00000000000000 0.00000000000000 35.453 > 19 20 Cl 0.00000000000000 0.00000000000000 0.75696508321281 35.453 > 20 21 Cl 0.50000000000000 0.25696508321281 0.00000000000000 35.453 > 21 22 Cl 0.75696508321281 0.00000000000000 0.00000000000000 35.453 > 22 23 Cl 0.50000000000000 0.24303491678719 0.50000000000000 35.453 > 17 24 Cl 0.50000000000000 0.50000000000000 0.24303491678719 35.453 > 18 25 Cl 0.24303491678719 0.50000000000000 0.50000000000000 35.453 > 19 26 Cl 0.00000000000000 0.50000000000000 0.25696508321281 35.453 > 20 27 Cl 0.50000000000000 0.75696508321281 0.50000000000000 35.453 > 21 28 Cl 0.75696508321281 0.50000000000000 0.50000000000000 35.453 > 22 29 Cl 0.00000000000000 0.74303491678719 0.50000000000000 35.453 > 17 30 Cl 0.00000000000000 0.00000000000000 0.24303491678719 35.453 > 18 31 Cl 0.74303491678719 0.00000000000000 0.50000000000000 35.453 > 19 32 Cl 0.50000000000000 0.00000000000000 0.25696508321281 35.453 > 20 33 Cl 0.00000000000000 0.25696508321281 0.50000000000000 35.453 > 21 34 Cl 0.25696508321281 0.00000000000000 0.50000000000000 35.453 > 22 35 Cl 0.00000000000000 0.24303491678719 0.00000000000000 35.453 > 17 36 Cl 0.00000000000000 0.50000000000000 0.74303491678719 35.453 > 18 37 Cl 0.74303491678719 0.50000000000000 0.00000000000000 35.453 > 19 38 Cl 0.50000000000000 0.50000000000000 0.75696508321281 35.453 > 20 39 Cl 0.00000000000000 0.75696508321281 0.00000000000000 35.453 > 21 40 Cl 0.25696508321281 0.50000000000000 0.00000000000000 35.453 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 0.0000000 0.0000000 0.0000000 2.8551297 -------------------------- Born effective charges -------------------------- 1 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 2 Cs 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 0.0000000 0.0000000 0.0000000 1.3346587 3 Na 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 0.0000000 0.0000000 0.0000000 1.2733623 4 Er 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 0.0000000 0.0000000 0.0000000 3.3686493 5 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 6 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 7 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 8 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 9 Cl -0.8855162 0.0000000 0.0000000 0.0000000 -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 10 Cl -1.8846322 0.0000000 0.0000000 0.0000000 -0.8855162 0.0000000 0.0000000 0.0000000 -0.8855162 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000056 (yxz) -0.00000056 (yxz) -0.00000056 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 307, Lambda: 0.11 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 0.00e+00 7.23e-05 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 0.257 ( 0.000 0.000 0.000) 0.000 0.257 ( 0.000 0.000 0.000) 0.000 0.257 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 8.689 ( 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 0.00e+00 7.23e-05 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| 0.393 ( -10.890 10.890 10.890) 18.862 0.393 ( -10.890 10.890 10.890) 18.862 0.500 ( -10.076 10.076 10.076) 17.452 0.538 ( -10.695 10.695 10.695) 18.524 0.538 ( -10.695 10.695 10.695) 18.524 0.551 ( -14.428 14.428 14.428) 24.990 1.075 ( 0.073 -0.073 -0.073) 0.126 1.077 ( 0.026 -0.026 -0.026) 0.045 1.077 ( 0.026 -0.026 -0.026) 0.045 1.300 ( -2.571 2.571 2.571) 4.453 1.300 ( -2.571 2.571 2.571) 4.453 1.637 ( -1.161 1.161 1.161) 2.011 2.108 ( 1.099 -1.099 -1.099) 1.903 2.161 ( -1.772 1.772 1.772) 3.070 2.161 ( -1.772 1.772 1.772) 3.070 2.964 ( -1.081 1.081 1.081) 1.872 2.964 ( -1.081 1.081 1.081) 1.872 3.548 ( 1.088 -1.088 -1.088) 1.884 3.548 ( 1.088 -1.088 -1.088) 1.884 3.570 ( -0.216 0.216 0.216) 0.374 3.786 ( -0.700 0.700 0.700) 1.213 5.169 ( 3.237 -3.237 -3.237) 5.607 5.169 ( 3.237 -3.237 -3.237) 5.607 5.243 ( 1.808 -1.808 -1.808) 3.132 6.985 ( -1.731 1.731 1.731) 2.999 6.985 ( -1.731 1.731 1.731) 2.999 7.476 ( 0.969 -0.969 -0.969) 1.678 7.476 ( 0.969 -0.969 -0.969) 1.678 8.484 ( 1.733 -1.733 -1.733) 3.001 8.705 ( -0.687 0.687 0.687) 1.190 ======================= 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 0.00e+00 7.23e-05 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| 0.723 ( -7.325 7.325 7.325) 12.687 0.723 ( -7.325 7.325 7.325) 12.687 0.856 ( -9.529 9.529 9.529) 16.504 0.892 ( -8.907 8.907 8.907) 15.427 0.892 ( -8.907 8.907 8.907) 15.427 0.964 ( -7.795 7.795 7.795) 13.501 1.076 ( 0.003 -0.003 -0.003) 0.005 1.076 ( 0.003 -0.003 -0.003) 0.005 1.082 ( -0.935 0.935 0.935) 1.619 1.429 ( -4.441 4.441 4.441) 7.692 1.429 ( -4.441 4.441 4.441) 7.692 1.719 ( -3.781 3.781 3.781) 6.550 2.051 ( 2.101 -2.101 -2.101) 3.639 2.238 ( -2.318 2.318 2.318) 4.015 2.238 ( -2.318 2.318 2.318) 4.015 3.027 ( -2.495 2.495 2.495) 4.321 3.027 ( -2.495 2.495 2.495) 4.321 3.493 ( 1.950 -1.950 -1.950) 3.377 3.493 ( 1.950 -1.950 -1.950) 3.377 3.587 ( -0.844 0.844 0.844) 1.461 3.808 ( -0.353 0.353 0.353) 0.611 5.018 ( 4.916 -4.916 -4.916) 8.515 5.018 ( 4.916 -4.916 -4.916) 8.515 5.160 ( 2.679 -2.679 -2.679) 4.641 7.064 ( -2.604 2.604 2.604) 4.509 7.064 ( -2.604 2.604 2.604) 4.509 7.428 ( 1.703 -1.703 -1.703) 2.950 7.428 ( 1.703 -1.703 -1.703) 2.950 8.413 ( 2.071 -2.071 -2.071) 3.587 8.728 ( -0.543 0.543 0.543) 0.941 ======================= 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 0.00e+00 7.23e-05 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| 0.907 ( -3.333 3.333 3.333) 5.773 0.907 ( -3.333 3.333 3.333) 5.773 1.056 ( -0.340 0.340 0.340) 0.589 1.057 ( 0.078 -0.078 -0.078) 0.135 1.057 ( 0.078 -0.078 -0.078) 0.135 1.144 ( -6.367 6.367 6.367) 11.028 1.167 ( -5.310 5.310 5.310) 9.197 1.167 ( -5.310 5.310 5.310) 9.197 1.179 ( -2.265 2.265 2.265) 3.923 1.573 ( -3.099 3.099 3.099) 5.367 1.573 ( -3.099 3.099 3.099) 5.367 1.884 ( -4.599 4.599 4.599) 7.966 1.968 ( 2.320 -2.320 -2.320) 4.018 2.313 ( -1.777 1.777 1.777) 3.078 2.313 ( -1.777 1.777 1.777) 3.078 3.128 ( -2.831 2.831 2.831) 4.904 3.128 ( -2.831 2.831 2.831) 4.904 3.420 ( 1.958 -1.958 -1.958) 3.391 3.420 ( 1.958 -1.958 -1.958) 3.391 3.629 ( -1.418 1.418 1.418) 2.456 3.802 ( 0.692 -0.692 -0.692) 1.198 4.853 ( 3.927 -3.927 -3.927) 6.801 4.853 ( 3.927 -3.927 -3.927) 6.801 5.073 ( 1.981 -1.981 -1.981) 3.431 7.158 ( -2.563 2.563 2.563) 4.439 7.158 ( -2.563 2.563 2.563) 4.439 7.360 ( 2.025 -2.025 -2.025) 3.508 7.360 ( 2.025 -2.025 -2.025) 3.508 8.350 ( 1.359 -1.359 -1.359) 2.355 8.741 ( -0.244 0.244 0.244) 0.422 ======================= 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 0.00e+00 7.23e-05 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| 0.968 ( -0.000 0.000 0.000) 0.000 0.968 ( -0.000 0.000 0.000) 0.000 1.048 ( -0.000 0.000 0.000) 0.000 1.048 ( -0.000 0.000 0.000) 0.000 1.062 ( -0.000 0.000 0.000) 0.000 1.213 ( -0.000 0.000 0.000) 0.000 1.267 ( -0.000 0.000 0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.628 ( -0.000 0.000 0.000) 0.000 1.628 ( -0.000 0.000 0.000) 0.000 1.919 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 2.348 ( -0.000 0.000 0.000) 0.000 2.348 ( -0.000 0.000 0.000) 0.000 3.188 ( -0.000 0.000 0.000) 0.000 3.188 ( -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 3.664 ( -0.000 0.000 0.000) 0.000 3.780 ( -0.000 0.000 0.000) 0.000 4.777 ( -0.000 0.000 0.000) 0.000 4.777 ( -0.000 0.000 0.000) 0.000 5.036 ( -0.000 0.000 0.000) 0.000 7.221 ( -0.000 0.000 0.000) 0.000 7.221 ( -0.000 0.000 0.000) 0.000 7.307 ( 0.000 -0.000 -0.000) 0.000 7.307 ( 0.000 -0.000 -0.000) 0.000 8.325 ( -0.000 0.000 0.000) 0.000 8.746 ( -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 0.00e+00 7.23e-05 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| 0.301 ( 0.000 -0.000 3.290) 3.290 0.339 ( 0.000 -0.000 14.683) 14.683 0.339 ( 0.000 -0.000 14.683) 14.683 0.674 ( 0.000 -0.000 23.035) 23.035 0.674 ( 0.000 -0.000 23.035) 23.035 0.749 ( 0.000 -0.000 25.664) 25.664 1.057 ( -0.000 0.000 -1.706) 1.706 1.085 ( 0.000 -0.000 0.623) 0.623 1.085 ( 0.000 -0.000 0.623) 0.623 1.255 ( 0.000 -0.000 0.064) 0.064 1.255 ( 0.000 -0.000 0.064) 0.064 1.784 ( 0.000 -0.000 12.711) 12.711 2.150 ( 0.000 -0.000 1.826) 1.826 2.150 ( 0.000 -0.000 1.826) 1.826 2.151 ( 0.000 -0.000 1.904) 1.904 2.946 ( 0.000 -0.000 0.079) 0.079 2.946 ( 0.000 -0.000 0.079) 0.079 3.529 ( -0.000 0.000 -3.153) 3.153 3.529 ( -0.000 0.000 -3.153) 3.153 3.599 ( 0.000 -0.000 2.596) 2.596 3.780 ( -0.000 0.000 -0.093) 0.093 5.102 ( -0.000 0.000 -11.980) 11.980 5.230 ( 0.000 -0.000 0.134) 0.134 5.230 ( 0.000 -0.000 0.134) 0.134 6.955 ( 0.000 -0.000 0.168) 0.168 7.034 ( 0.000 -0.000 6.227) 6.227 7.492 ( -0.000 0.000 -0.101) 0.101 7.492 ( -0.000 0.000 -0.101) 0.101 8.436 ( -0.000 0.000 -6.325) 6.325 8.700 ( 0.000 -0.000 0.103) 0.103 ======================= 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 0.00e+00 7.23e-05 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| 0.524 ( -11.803 11.803 3.674) 17.091 0.627 ( -9.134 9.134 7.786) 15.082 0.641 ( -9.055 9.055 8.826) 15.553 0.971 ( -2.298 2.298 19.230) 19.503 0.973 ( -2.564 2.564 20.183) 20.506 1.018 ( -0.876 0.876 13.993) 14.048 1.039 ( -0.865 0.865 0.345) 1.271 1.092 ( 0.254 -0.254 1.057) 1.116 1.097 ( -0.228 0.228 1.789) 1.818 1.306 ( -4.111 4.111 0.434) 5.830 1.330 ( -5.760 5.760 -0.290) 8.151 1.880 ( 3.938 -3.938 13.229) 14.353 2.104 ( 3.117 -3.117 0.778) 4.475 2.198 ( -1.746 1.746 2.265) 3.350 2.240 ( -2.298 2.298 3.555) 4.816 2.970 ( -1.893 1.893 0.397) 2.706 2.991 ( -3.062 3.062 0.402) 4.348 3.476 ( 0.674 -0.674 -4.397) 4.499 3.483 ( 0.088 -0.088 -4.193) 4.195 3.622 ( 0.962 -0.962 3.210) 3.486 3.777 ( -1.105 1.105 -3.328) 3.677 4.950 ( 1.787 -1.787 -7.667) 8.073 5.172 ( 4.896 -4.896 0.179) 6.927 5.208 ( 2.088 -2.088 -0.424) 2.983 6.987 ( -2.429 2.429 0.114) 3.437 7.121 ( -0.388 0.388 7.464) 7.484 7.450 ( 2.705 -2.705 -0.571) 3.868 7.475 ( 1.350 -1.350 -0.069) 1.911 8.369 ( -0.965 0.965 -7.424) 7.548 8.705 ( -0.843 0.843 -1.217) 1.704 ======================= 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 0.00e+00 7.23e-05 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| 0.810 ( -6.952 6.952 3.606) 10.472 0.877 ( -4.612 4.612 3.606) 7.453 0.909 ( -10.762 10.762 1.514) 15.295 1.008 ( -0.214 0.214 -2.778) 2.795 1.089 ( 0.262 -0.262 0.378) 0.529 1.100 ( 0.017 -0.017 2.470) 2.470 1.186 ( -0.359 0.359 7.321) 7.339 1.236 ( -1.022 1.022 14.865) 14.935 1.240 ( -0.830 0.830 13.734) 13.784 1.448 ( -6.467 6.467 1.103) 9.212 1.513 ( -8.049 8.049 2.427) 11.638 1.915 ( 2.446 -2.446 5.185) 6.233 2.030 ( 3.585 -3.585 0.760) 5.127 2.272 ( -2.158 2.158 1.923) 3.607 2.322 ( -1.188 1.188 2.853) 3.311 3.046 ( -3.797 3.797 0.816) 5.431 3.079 ( -3.805 3.805 -0.105) 5.382 3.403 ( 0.714 -0.714 -4.450) 4.563 3.429 ( 0.263 -0.263 -4.175) 4.192 3.635 ( 0.626 -0.626 2.526) 2.677 3.744 ( -1.572 1.572 -7.371) 7.698 4.868 ( 2.457 -2.457 2.515) 4.290 5.022 ( 7.495 -7.495 0.139) 10.601 5.134 ( 3.446 -3.446 -0.008) 4.873 7.062 ( -3.724 3.724 -0.127) 5.269 7.216 ( -0.120 0.120 6.881) 6.883 7.371 ( 2.717 -2.717 -1.211) 4.029 7.430 ( 2.413 -2.413 0.104) 3.415 8.309 ( -1.072 1.072 -6.456) 6.632 8.709 ( -1.289 1.289 -2.269) 2.911 ======================= 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 0.00e+00 7.23e-05 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| 0.941 ( -2.465 2.465 1.635) 3.851 0.958 ( -0.203 0.203 -1.175) 1.210 0.985 ( -1.636 1.636 -2.070) 3.104 1.066 ( 0.699 -0.699 0.057) 0.990 1.127 ( 0.614 -0.614 3.084) 3.204 1.164 ( -7.855 7.855 -0.187) 11.111 1.226 ( 0.965 -0.965 2.187) 2.578 1.338 ( 3.023 -3.023 5.206) 6.736 1.342 ( 2.692 -2.692 6.312) 7.371 1.592 ( -3.813 3.813 1.162) 5.517 1.666 ( 0.199 -0.199 2.548) 2.564 1.907 ( -2.629 2.629 -4.546) 5.873 1.975 ( 2.699 -2.699 3.487) 5.169 2.332 ( -1.396 1.396 1.006) 2.215 2.353 ( 0.251 -0.251 0.081) 0.365 3.135 ( -1.960 1.960 -3.675) 4.603 3.144 ( -3.282 3.282 -0.072) 4.642 3.359 ( -0.649 0.649 -1.921) 2.129 3.382 ( 0.124 -0.124 -2.131) 2.138 3.654 ( -0.282 0.282 0.106) 0.413 3.701 ( -2.593 2.593 -5.949) 6.989 4.854 ( 5.999 -5.999 0.025) 8.484 4.880 ( 3.074 -3.074 9.150) 10.130 5.077 ( 1.958 -1.958 2.667) 3.844 7.151 ( -3.902 3.902 -0.301) 5.526 7.234 ( 2.165 -2.165 -1.335) 3.341 7.349 ( 0.378 -0.378 5.321) 5.348 7.367 ( 3.057 -3.057 0.268) 4.331 8.276 ( -1.814 1.814 -4.610) 5.276 8.713 ( -1.398 1.398 -2.532) 3.212 ======================= 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 0.00e+00 7.23e-05 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| 0.892 ( 2.219 -2.219 -4.832) 5.762 0.977 ( 1.194 -1.194 0.760) 1.852 1.013 ( -1.568 1.568 -1.026) 2.443 1.036 ( 0.521 -0.521 -1.020) 1.259 1.134 ( 1.825 -1.825 2.726) 3.754 1.209 ( 1.687 -1.687 0.095) 2.388 1.224 ( 7.094 -7.094 -2.613) 10.367 1.259 ( 6.745 -6.745 -0.655) 9.561 1.261 ( 0.122 -0.122 -0.426) 0.459 1.549 ( 4.400 -4.400 -9.121) 11.041 1.639 ( 0.685 -0.685 0.580) 1.129 1.923 ( 0.060 -0.060 -0.859) 0.863 1.989 ( 0.712 -0.712 5.062) 5.161 2.312 ( 1.575 -1.575 -2.871) 3.634 2.358 ( 0.747 -0.747 1.505) 1.839 3.077 ( 0.433 -0.433 -7.494) 7.519 3.169 ( 0.602 -0.602 -1.174) 1.450 3.387 ( -1.099 1.099 0.565) 1.654 3.396 ( -2.388 2.388 1.087) 3.547 3.631 ( 0.206 -0.206 -2.209) 2.228 3.747 ( -3.270 3.270 -0.885) 4.709 4.777 ( 0.029 -0.029 -0.032) 0.052 4.919 ( 0.480 -0.480 5.274) 5.318 5.119 ( 0.567 -0.567 8.217) 8.256 7.146 ( 2.314 -2.314 -3.345) 4.680 7.219 ( -0.816 0.816 -0.082) 1.157 7.309 ( 0.769 -0.769 0.090) 1.091 7.416 ( 0.121 -0.121 5.784) 5.787 8.289 ( -2.884 2.884 -2.637) 4.857 8.716 ( -1.144 1.144 -2.027) 2.594 ======================= 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 0.00e+00 7.23e-05 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| 0.721 ( 6.053 -6.053 -8.163) 11.829 0.888 ( 6.113 -6.113 -0.419) 8.655 0.949 ( 8.664 -8.664 -4.828) 13.170 1.022 ( 8.974 -8.974 -3.090) 13.062 1.037 ( 0.435 -0.435 -0.146) 0.632 1.061 ( 0.545 -0.545 -0.385) 0.861 1.103 ( 4.071 -4.071 -0.431) 5.773 1.138 ( 3.420 -3.420 -0.272) 4.845 1.145 ( 8.715 -8.715 -0.479) 12.334 1.343 ( 2.174 -2.174 -9.018) 9.528 1.572 ( 5.191 -5.191 0.043) 7.341 1.862 ( 5.254 -5.254 1.773) 7.639 2.045 ( -1.070 1.070 3.157) 3.502 2.232 ( 1.787 -1.787 -3.094) 3.995 2.322 ( 3.470 -3.470 1.001) 5.009 2.984 ( 0.432 -0.432 -5.239) 5.274 3.104 ( 3.458 -3.458 -0.642) 4.932 3.433 ( -2.353 2.353 0.072) 3.328 3.470 ( -2.398 2.398 1.212) 3.601 3.607 ( 0.589 -0.589 -0.247) 0.868 3.795 ( -1.169 1.169 -0.351) 1.690 4.851 ( -5.877 5.877 -0.040) 8.311 5.001 ( -3.766 3.766 2.162) 5.748 5.202 ( 0.354 -0.354 6.367) 6.386 7.058 ( 2.100 -2.100 -2.528) 3.900 7.163 ( 4.024 -4.024 0.109) 5.692 7.356 ( -3.208 3.208 -0.088) 4.537 7.470 ( 0.107 -0.107 3.706) 3.709 8.345 ( -3.557 3.557 -1.088) 5.146 8.717 ( -0.495 0.495 -1.074) 1.283 ======================= 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 0.00e+00 7.23e-05 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| 0.459 ( 9.673 -9.673 0.000) 13.679 0.662 ( 11.319 -11.319 0.000) 16.007 0.685 ( 10.982 -10.982 0.000) 15.530 0.723 ( 12.301 -12.301 0.000) 17.396 0.868 ( 13.799 -13.799 0.000) 19.514 0.873 ( 13.310 -13.310 0.000) 18.823 1.059 ( -0.818 0.818 0.000) 1.157 1.067 ( -0.431 0.431 0.000) 0.609 1.099 ( 1.075 -1.075 0.000) 1.520 1.261 ( 0.521 -0.521 0.000) 0.736 1.424 ( 6.458 -6.458 0.000) 9.133 1.744 ( 5.265 -5.265 0.000) 7.445 2.097 ( -1.332 1.332 0.000) 1.884 2.169 ( 1.602 -1.602 0.000) 2.266 2.234 ( 3.929 -3.929 0.000) 5.556 2.947 ( 0.080 -0.080 0.000) 0.113 3.018 ( 3.118 -3.118 0.000) 4.409 3.493 ( -2.607 2.607 0.000) 3.687 3.527 ( -1.701 1.701 0.000) 2.405 3.592 ( 0.788 -0.788 0.000) 1.115 3.797 ( 0.493 -0.493 0.000) 0.697 5.017 ( -7.412 7.412 0.000) 10.483 5.128 ( -5.229 5.229 0.000) 7.394 5.233 ( 0.256 -0.256 0.000) 0.362 6.996 ( 1.688 -1.688 0.000) 2.388 7.065 ( 4.037 -4.037 0.000) 5.709 7.427 ( -2.655 2.655 0.000) 3.754 7.492 ( -0.003 0.003 0.000) 0.004 8.422 ( -3.354 3.354 0.000) 4.743 8.713 ( 0.312 -0.312 0.000) 0.441 ======================= 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 0.00e+00 7.23e-05 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| 0.388 ( 0.000 -0.000 3.617) 3.617 0.643 ( 0.000 -0.000 10.886) 10.886 0.643 ( 0.000 -0.000 10.886) 10.886 1.003 ( -0.000 0.000 -2.678) 2.678 1.092 ( 0.000 -0.000 1.306) 1.306 1.092 ( 0.000 -0.000 1.306) 1.306 1.195 ( 0.000 -0.000 13.575) 13.575 1.197 ( 0.000 -0.000 16.279) 16.279 1.197 ( 0.000 -0.000 16.279) 16.279 1.267 ( 0.000 -0.000 3.557) 3.557 1.267 ( 0.000 -0.000 3.557) 3.557 2.049 ( 0.000 -0.000 5.240) 5.240 2.208 ( 0.000 -0.000 2.616) 2.616 2.208 ( 0.000 -0.000 2.925) 2.925 2.208 ( 0.000 -0.000 2.925) 2.925 2.951 ( 0.000 -0.000 0.380) 0.380 2.951 ( 0.000 -0.000 0.380) 0.380 3.423 ( -0.000 0.000 -5.688) 5.688 3.423 ( -0.000 0.000 -5.688) 5.688 3.677 ( 0.000 -0.000 3.658) 3.658 3.682 ( -0.000 0.000 -9.663) 9.663 4.939 ( 0.000 -0.000 2.525) 2.525 5.234 ( 0.000 -0.000 0.206) 0.206 5.234 ( 0.000 -0.000 0.206) 0.206 6.960 ( 0.000 -0.000 0.238) 0.238 7.213 ( 0.000 -0.000 8.505) 8.505 7.489 ( -0.000 0.000 -0.144) 0.144 7.489 ( -0.000 0.000 -0.144) 0.144 8.241 ( -0.000 0.000 -9.957) 9.957 8.670 ( -0.000 0.000 -2.766) 2.766 ======================= 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 0.00e+00 7.23e-05 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| 0.589 ( -11.411 11.411 2.165) 16.281 0.807 ( -3.607 3.607 6.465) 8.235 0.820 ( -4.171 4.171 5.933) 8.366 0.972 ( -0.069 0.069 -2.671) 2.673 1.097 ( 0.087 -0.087 0.092) 0.154 1.107 ( -0.702 0.702 0.693) 1.210 1.302 ( 0.284 -0.284 6.103) 6.117 1.314 ( -4.951 4.951 1.174) 7.100 1.345 ( -5.534 5.534 4.353) 8.956 1.425 ( 0.833 -0.833 15.482) 15.527 1.426 ( 0.776 -0.776 15.404) 15.443 2.009 ( 3.136 -3.136 -4.406) 6.252 2.147 ( 4.111 -4.111 2.937) 6.514 2.260 ( -1.259 1.259 2.811) 3.327 2.312 ( -2.321 2.321 2.183) 3.942 2.983 ( -2.145 2.145 0.737) 3.122 2.991 ( -2.702 2.702 0.085) 3.823 3.351 ( 0.057 -0.057 -5.856) 5.857 3.352 ( -0.264 0.264 -7.002) 7.012 3.582 ( -2.303 2.303 -10.427) 10.923 3.702 ( 1.351 -1.351 3.162) 3.694 5.008 ( 1.603 -1.603 11.522) 11.743 5.176 ( 4.924 -4.924 0.181) 6.965 5.208 ( 2.300 -2.300 0.308) 3.267 6.990 ( -2.222 2.222 0.112) 3.145 7.310 ( 0.480 -0.480 7.951) 7.980 7.441 ( 3.242 -3.242 -0.063) 4.585 7.473 ( 1.217 -1.217 -0.065) 1.723 8.158 ( -2.863 2.863 -9.889) 10.686 8.643 ( -1.017 1.017 -3.722) 3.990 ======================= 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 0.00e+00 7.23e-05 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| 0.881 ( -8.615 8.615 2.242) 12.388 0.928 ( -1.954 1.954 1.010) 2.942 0.941 ( -5.706 5.706 1.058) 8.139 0.942 ( 0.180 -0.180 -2.352) 2.366 1.090 ( 0.489 -0.489 -0.315) 0.760 1.142 ( -1.080 1.080 1.316) 2.016 1.324 ( 3.000 -3.000 4.714) 6.342 1.476 ( -6.502 6.502 1.134) 9.265 1.506 ( 4.168 -4.168 7.266) 9.356 1.512 ( 3.844 -3.844 7.677) 9.406 1.584 ( -9.480 9.480 2.802) 13.697 1.828 ( 3.656 -3.656 -10.965) 12.123 2.106 ( 3.332 -3.332 5.724) 7.414 2.324 ( -1.299 1.299 2.861) 3.400 2.352 ( -0.201 0.201 -0.770) 0.821 3.052 ( -1.778 1.778 -1.232) 2.801 3.059 ( -3.412 3.412 0.174) 4.828 3.291 ( -2.731 2.731 -6.762) 7.788 3.304 ( -1.244 1.244 -3.464) 3.885 3.558 ( -3.219 3.219 -5.465) 7.113 3.691 ( 1.863 -1.863 1.892) 3.244 5.024 ( 7.581 -7.581 0.080) 10.722 5.076 ( 4.291 -4.291 7.000) 9.265 5.177 ( 1.675 -1.675 6.700) 7.107 7.059 ( -3.495 3.495 -0.095) 4.943 7.299 ( 4.157 -4.157 -0.361) 5.890 7.430 ( 0.495 -0.495 6.116) 6.156 7.432 ( 2.230 -2.230 0.084) 3.154 8.137 ( -3.822 3.822 -7.226) 9.024 8.634 ( -1.875 1.875 -3.464) 4.362 ======================= 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 0.00e+00 7.23e-05 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| 0.899 ( 1.564 -1.564 -1.984) 2.971 0.967 ( -1.473 1.473 -0.384) 2.118 0.978 ( -1.416 1.416 1.167) 2.318 1.060 ( 1.529 -1.529 -0.446) 2.208 1.156 ( -8.071 8.071 -0.287) 11.417 1.176 ( -0.222 0.222 1.167) 1.208 1.287 ( 3.532 -3.532 2.679) 5.668 1.398 ( 7.953 -7.953 0.768) 11.273 1.422 ( 6.401 -6.401 -0.760) 9.084 1.573 ( 6.296 -6.296 -6.996) 11.324 1.613 ( -3.459 3.459 0.488) 4.917 1.837 ( -7.220 7.220 0.436) 10.220 2.108 ( 3.122 -3.122 6.014) 7.461 2.311 ( 1.211 -1.211 -3.181) 3.612 2.384 ( -0.694 0.694 2.672) 2.847 3.013 ( 0.981 -0.981 -4.500) 4.709 3.129 ( -2.583 2.583 -0.681) 3.715 3.336 ( -2.972 2.972 -0.262) 4.211 3.344 ( -3.770 3.770 -0.682) 5.375 3.580 ( -2.139 2.139 -2.247) 3.767 3.683 ( -0.727 0.727 0.505) 1.145 4.854 ( 6.058 -6.058 -0.002) 8.567 5.008 ( 3.845 -3.845 1.341) 5.601 5.245 ( 1.335 -1.335 7.359) 7.597 7.146 ( -3.830 3.830 -0.129) 5.418 7.190 ( 3.739 -3.739 -1.326) 5.451 7.371 ( 2.972 -2.972 0.119) 4.204 7.484 ( 0.470 -0.470 4.165) 4.217 8.168 ( -4.072 4.072 -3.388) 6.682 8.650 ( -2.150 2.150 -1.915) 3.593 ======================= 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 0.00e+00 7.23e-05 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| 0.812 ( 4.656 -4.656 0.000) 6.584 0.997 ( 3.451 -3.451 0.000) 4.880 0.999 ( -1.535 1.535 0.000) 2.171 1.011 ( -0.646 0.646 0.000) 0.914 1.167 ( 1.693 -1.693 0.000) 2.394 1.188 ( 9.366 -9.366 0.000) 13.246 1.224 ( 3.420 -3.420 0.000) 4.837 1.245 ( 8.360 -8.360 0.000) 11.823 1.255 ( 0.180 -0.180 0.000) 0.255 1.369 ( 5.520 -5.520 0.000) 7.807 1.646 ( 0.868 -0.868 0.000) 1.228 1.935 ( -0.434 0.434 0.000) 0.614 2.079 ( 2.079 -2.079 0.000) 2.941 2.253 ( 1.644 -1.644 0.000) 2.325 2.394 ( 1.517 -1.517 0.000) 2.145 2.960 ( 0.637 -0.637 0.000) 0.901 3.152 ( 0.580 -0.580 0.000) 0.821 3.395 ( -1.226 1.226 0.000) 1.734 3.411 ( -3.092 3.092 0.000) 4.373 3.602 ( -0.788 0.788 0.000) 1.114 3.740 ( -3.092 3.092 0.000) 4.373 4.776 ( 0.041 -0.041 0.000) 0.058 4.964 ( 0.151 -0.151 0.000) 0.213 5.261 ( 1.026 -1.026 0.000) 1.450 7.103 ( 2.911 -2.911 0.000) 4.117 7.218 ( -1.123 1.123 0.000) 1.588 7.310 ( 1.056 -1.056 0.000) 1.494 7.500 ( 0.364 -0.364 0.000) 0.514 8.245 ( -4.010 4.010 0.000) 5.671 8.685 ( -1.584 1.584 0.000) 2.240 ======================= 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 0.00e+00 7.23e-05 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| 0.458 ( 0.000 -0.000 2.165) 2.165 0.844 ( 0.000 -0.000 6.079) 6.079 0.844 ( 0.000 -0.000 6.079) 6.079 0.943 ( -0.000 0.000 -2.115) 2.115 1.095 ( -0.000 0.000 -0.458) 0.458 1.095 ( -0.000 0.000 -0.458) 0.458 1.258 ( 0.000 -0.000 0.391) 0.391 1.258 ( 0.000 -0.000 0.391) 0.391 1.438 ( 0.000 -0.000 7.637) 7.637 1.612 ( 0.000 -0.000 12.704) 12.704 1.612 ( 0.000 -0.000 12.704) 12.704 1.936 ( -0.000 0.000 -12.847) 12.847 2.262 ( 0.000 -0.000 1.799) 1.799 2.275 ( 0.000 -0.000 2.492) 2.492 2.275 ( 0.000 -0.000 2.492) 2.492 2.969 ( 0.000 -0.000 1.217) 1.217 2.969 ( 0.000 -0.000 1.217) 1.217 3.277 ( -0.000 0.000 -6.133) 6.133 3.277 ( -0.000 0.000 -6.133) 6.133 3.430 ( -0.000 0.000 -8.247) 8.247 3.754 ( 0.000 -0.000 2.579) 2.579 5.180 ( 0.000 -0.000 13.283) 13.283 5.239 ( 0.000 -0.000 0.153) 0.153 5.239 ( 0.000 -0.000 0.153) 0.153 6.965 ( 0.000 -0.000 0.168) 0.168 7.415 ( 0.000 -0.000 8.097) 8.097 7.486 ( -0.000 0.000 -0.102) 0.102 7.486 ( -0.000 0.000 -0.102) 0.102 7.990 ( -0.000 0.000 -10.484) 10.484 8.585 ( -0.000 0.000 -3.778) 3.778 ======================= 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 0.00e+00 7.23e-05 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| 0.625 ( -10.728 10.728 0.816) 15.194 0.912 ( -0.772 0.772 1.669) 1.994 0.914 ( -1.114 1.114 2.478) 2.936 0.924 ( -0.089 0.089 -0.921) 0.930 1.091 ( -0.060 0.060 -0.377) 0.387 1.116 ( -1.789 1.789 0.155) 2.534 1.332 ( -5.542 5.542 0.459) 7.850 1.347 ( -6.504 6.504 0.827) 9.235 1.488 ( 1.602 -1.602 4.973) 5.464 1.673 ( 3.910 -3.910 1.655) 5.772 1.684 ( 3.573 -3.573 5.653) 7.582 1.772 ( 1.264 -1.264 -7.438) 7.649 2.240 ( 2.222 -2.222 4.585) 5.559 2.320 ( -1.504 1.504 1.789) 2.779 2.322 ( -0.829 0.829 -1.650) 2.024 3.004 ( -1.634 1.634 0.882) 2.473 3.024 ( -2.605 2.605 2.871) 4.670 3.173 ( 1.533 -1.533 -6.850) 7.185 3.228 ( -1.268 1.268 -3.567) 3.992 3.422 ( -3.916 3.916 -2.967) 6.283 3.757 ( 1.666 -1.666 1.314) 2.698 5.179 ( 4.956 -4.956 0.074) 7.010 5.205 ( 2.903 -2.903 0.541) 4.141 5.304 ( 0.836 -0.836 8.138) 8.223 6.992 ( -2.073 2.073 0.046) 2.933 7.410 ( 4.833 -4.833 0.248) 6.840 7.472 ( 1.117 -1.117 -0.026) 1.580 7.504 ( 0.180 -0.180 4.705) 4.712 7.947 ( -4.697 4.697 -6.441) 9.253 8.561 ( -1.143 1.143 -2.376) 2.874 ======================= 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 0.00e+00 7.23e-05 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| 0.909 ( -11.945 11.945 0.000) 16.893 0.911 ( 0.397 -0.397 0.000) 0.562 0.939 ( -0.797 0.797 0.000) 1.127 0.954 ( -1.259 1.259 0.000) 1.781 1.083 ( 0.616 -0.616 0.000) 0.871 1.160 ( -1.526 1.526 0.000) 2.158 1.404 ( 3.617 -3.617 0.000) 5.115 1.491 ( -6.741 6.741 0.000) 9.533 1.534 ( 5.238 -5.238 0.000) 7.408 1.586 ( 6.863 -6.863 0.000) 9.706 1.619 ( -10.248 10.248 0.000) 14.494 1.681 ( 4.799 -4.799 0.000) 6.786 2.233 ( 3.045 -3.045 0.000) 4.306 2.297 ( 0.087 -0.087 0.000) 0.123 2.373 ( -1.661 1.661 0.000) 2.349 3.037 ( 2.960 -2.960 0.000) 4.187 3.059 ( -2.663 2.663 0.000) 3.766 3.196 ( -6.961 6.961 0.000) 9.844 3.261 ( -2.852 2.852 0.000) 4.034 3.498 ( -3.550 3.550 0.000) 5.020 3.715 ( 2.251 -2.251 0.000) 3.183 5.025 ( 7.623 -7.623 0.000) 10.780 5.118 ( 4.468 -4.468 0.000) 6.318 5.325 ( 1.463 -1.463 0.000) 2.069 7.058 ( -3.398 3.398 0.000) 4.805 7.287 ( 5.005 -5.005 0.000) 7.078 7.433 ( 2.151 -2.151 0.000) 3.042 7.524 ( 0.573 -0.573 0.000) 0.811 8.033 ( -5.218 5.218 0.000) 7.379 8.585 ( -2.092 2.092 0.000) 2.959 ======================= 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 0.00e+00 7.23e-05 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| 0.484 ( 0.000 -0.000 0.000) 0.000 0.916 ( 0.000 -0.000 0.000) 0.000 0.920 ( 0.000 -0.000 0.000) 0.000 0.920 ( 0.000 -0.000 0.000) 0.000 1.084 ( 0.000 -0.000 0.000) 0.000 1.084 ( 0.000 -0.000 0.000) 0.000 1.264 ( 0.000 -0.000 0.000) 0.000 1.264 ( 0.000 -0.000 0.000) 0.000 1.561 ( 0.000 -0.000 0.000) 0.000 1.691 ( -0.000 0.000 -0.000) 0.000 1.768 ( 0.000 -0.000 0.000) 0.000 1.768 ( 0.000 -0.000 0.000) 0.000 2.285 ( 0.000 -0.000 0.000) 0.000 2.308 ( 0.000 -0.000 0.000) 0.000 2.308 ( 0.000 -0.000 0.000) 0.000 2.994 ( 0.000 -0.000 0.000) 0.000 2.994 ( 0.000 -0.000 0.000) 0.000 3.186 ( 0.000 -0.000 0.000) 0.000 3.186 ( 0.000 -0.000 0.000) 0.000 3.338 ( 0.000 -0.000 0.000) 0.000 3.786 ( 0.000 -0.000 0.000) 0.000 5.241 ( 0.000 -0.000 0.000) 0.000 5.241 ( 0.000 -0.000 0.000) 0.000 5.367 ( 0.000 -0.000 0.000) 0.000 6.967 ( 0.000 -0.000 0.000) 0.000 7.485 ( 0.000 -0.000 0.000) 0.000 7.485 ( 0.000 -0.000 0.000) 0.000 7.540 ( -0.000 0.000 -0.000) 0.000 7.830 ( 0.000 -0.000 0.000) 0.000 8.532 ( 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 0.00e+00 7.23e-05 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| 0.656 ( 0.000 11.587 5.547) 12.846 0.759 ( 0.000 13.477 4.745) 14.288 0.837 ( 0.000 9.914 4.636) 10.944 1.006 ( -0.000 0.261 -2.763) 2.776 1.069 ( -0.000 -1.786 0.896) 1.998 1.123 ( 0.000 2.376 1.523) 2.822 1.184 ( 0.000 -0.314 10.652) 10.656 1.214 ( 0.000 0.995 19.322) 19.348 1.231 ( 0.000 1.561 14.589) 14.672 1.282 ( 0.000 1.780 1.560) 2.367 1.462 ( 0.000 13.872 0.285) 13.875 1.965 ( 0.000 -4.702 5.391) 7.154 2.101 ( -0.000 -3.317 1.835) 3.790 2.220 ( 0.000 1.031 2.598) 2.795 2.322 ( 0.000 4.381 3.092) 5.362 2.952 ( 0.000 0.124 0.428) 0.445 3.055 ( 0.000 6.536 0.184) 6.538 3.410 ( -0.000 -0.732 -4.627) 4.684 3.432 ( -0.000 0.434 -5.688) 5.705 3.648 ( 0.000 -2.236 3.109) 3.830 3.722 ( -0.000 2.778 -8.250) 8.706 4.891 ( -0.000 -4.529 2.687) 5.266 5.081 ( -0.000 -9.774 -0.233) 9.776 5.242 ( 0.000 0.603 0.424) 0.737 7.012 ( 0.000 3.869 0.219) 3.875 7.216 ( 0.000 0.278 7.524) 7.529 7.390 ( -0.000 -5.881 -0.750) 5.929 7.492 ( 0.000 0.241 0.000) 0.241 8.280 ( -0.000 1.144 -8.100) 8.181 8.687 ( -0.000 0.974 -2.591) 2.768 ======================= 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 0.00e+00 7.23e-05 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| 0.843 ( -3.920 3.730 4.172) 6.833 0.959 ( 0.147 5.287 1.205) 5.425 0.967 ( -0.980 2.576 -2.125) 3.480 1.006 ( -2.605 12.634 -0.112) 12.900 1.059 ( -1.354 -0.319 -0.047) 1.392 1.168 ( 1.415 2.988 2.006) 3.867 1.252 ( 1.147 -2.180 5.133) 5.693 1.334 ( -0.178 -5.876 5.947) 8.363 1.403 ( -6.405 2.505 6.115) 9.203 1.438 ( -1.256 2.907 12.635) 13.025 1.613 ( -1.208 7.299 1.112) 7.482 1.911 ( 1.480 -2.717 -4.830) 5.736 2.077 ( 4.327 -0.949 3.332) 5.543 2.281 ( -2.651 1.111 2.144) 3.586 2.375 ( 1.634 1.747 0.830) 2.532 2.995 ( -5.070 0.550 0.534) 5.128 3.120 ( -0.645 3.933 -1.473) 4.249 3.355 ( 0.289 0.711 -4.634) 4.697 3.370 ( -0.755 0.765 -5.403) 5.509 3.645 ( -0.118 -2.923 1.951) 3.516 3.666 ( -0.473 3.381 -7.393) 8.143 4.868 ( -0.037 -9.121 4.619) 10.224 5.016 ( 1.823 -2.826 6.756) 7.547 5.215 ( 6.842 1.024 0.668) 6.950 7.078 ( -1.847 4.839 0.225) 5.184 7.256 ( 0.221 -4.795 0.533) 4.830 7.351 ( 0.026 -1.246 4.874) 5.031 7.473 ( 3.810 0.420 0.146) 3.836 8.213 ( -2.415 0.508 -6.992) 7.415 8.670 ( -1.461 0.574 -3.273) 3.630 ======================= 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 0.00e+00 7.23e-05 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| 0.930 ( -0.647 0.000 -0.647) 0.915 0.934 ( -1.146 0.000 -1.146) 1.620 0.997 ( 0.295 -0.000 0.295) 0.417 1.041 ( -0.791 0.000 -0.791) 1.119 1.193 ( 2.434 0.000 2.434) 3.442 1.229 ( -0.722 0.000 -0.722) 1.021 1.235 ( -1.006 -0.000 -1.006) 1.422 1.265 ( 1.968 -0.000 1.968) 2.784 1.506 ( 7.043 0.000 7.043) 9.960 1.608 ( -0.590 0.000 -0.590) 0.834 1.645 ( -2.031 -0.000 -2.031) 2.873 1.815 ( -5.057 0.000 -5.057) 7.152 2.065 ( 5.290 0.000 5.290) 7.481 2.342 ( -0.470 0.000 -0.470) 0.665 2.354 ( 0.775 0.000 0.775) 1.096 3.053 ( -3.183 0.000 -3.183) 4.502 3.124 ( -2.420 0.000 -2.420) 3.422 3.320 ( -2.699 0.000 -2.699) 3.817 3.355 ( -1.629 -0.000 -1.629) 2.303 3.639 ( -0.669 -0.000 -0.669) 0.947 3.644 ( -1.903 0.000 -1.903) 2.691 4.828 ( 0.813 0.000 0.813) 1.150 5.068 ( 8.313 0.000 8.313) 11.757 5.157 ( 4.533 0.000 4.533) 6.410 7.161 ( -1.078 0.000 -1.078) 1.525 7.177 ( -0.944 -0.000 -0.944) 1.335 7.408 ( 3.089 0.000 3.089) 4.368 7.428 ( 3.054 0.000 3.054) 4.319 8.189 ( -4.873 0.000 -4.873) 6.892 8.662 ( -2.819 0.000 -2.819) 3.986 ======================= 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 0.00e+00 7.23e-05 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| 0.730 ( 0.000 17.443 1.676) 17.523 0.873 ( 0.000 2.662 3.755) 4.602 0.920 ( 0.000 4.379 2.323) 4.958 0.944 ( -0.000 0.169 -2.132) 2.138 1.074 ( -0.000 -1.856 -0.167) 1.863 1.149 ( 0.000 3.844 0.769) 3.920 1.313 ( 0.000 4.619 1.343) 4.810 1.373 ( 0.000 -3.147 5.679) 6.493 1.482 ( 0.000 12.638 1.791) 12.764 1.509 ( -0.000 -8.073 7.307) 10.889 1.613 ( 0.000 0.101 12.662) 12.662 1.875 ( -0.000 -4.875 -11.680) 12.657 2.174 ( 0.000 -2.611 4.908) 5.559 2.281 ( 0.000 0.433 2.269) 2.310 2.362 ( 0.000 2.909 -0.080) 2.910 2.973 ( 0.000 0.365 1.422) 1.468 3.055 ( 0.000 5.067 0.755) 5.123 3.265 ( -0.000 1.327 -7.300) 7.420 3.282 ( -0.000 0.393 -6.375) 6.387 3.520 ( 0.000 5.965 -5.784) 8.309 3.715 ( -0.000 -3.248 2.271) 3.963 5.047 ( -0.000 -12.741 2.050) 12.905 5.169 ( 0.000 -1.933 11.345) 11.509 5.251 ( 0.000 1.031 0.342) 1.086 7.015 ( 0.000 3.969 0.066) 3.970 7.340 ( -0.000 -7.272 0.757) 7.311 7.432 ( 0.000 -1.042 5.908) 5.999 7.492 ( 0.000 0.496 0.004) 0.496 8.072 ( -0.000 4.298 -8.648) 9.657 8.606 ( -0.000 1.339 -3.670) 3.906 ======================= 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 0.00e+00 7.23e-05 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| 0.913 ( -1.391 0.568 0.974) 1.790 0.922 ( 0.085 0.420 -0.406) 0.590 0.974 ( 0.096 3.670 0.383) 3.692 1.001 ( -3.719 16.312 -0.471) 16.737 1.052 ( -1.023 -2.411 -0.271) 2.633 1.204 ( 1.365 4.532 0.951) 4.828 1.354 ( 1.977 -5.035 3.503) 6.444 1.408 ( -0.068 -14.086 0.457) 14.094 1.469 ( -8.221 5.966 1.561) 10.277 1.623 ( 0.752 -1.932 -3.414) 3.994 1.666 ( 1.359 5.006 -1.374) 5.366 1.711 ( 2.495 -0.774 0.779) 2.726 2.199 ( 4.018 -1.069 6.147) 7.421 2.323 ( -1.486 0.217 -0.158) 1.510 2.358 ( -0.253 0.485 -1.273) 1.385 3.015 ( -1.867 0.220 1.465) 2.383 3.069 ( 0.213 -0.485 -2.568) 2.622 3.241 ( -3.549 0.375 -3.319) 4.873 3.271 ( -1.494 7.244 -2.292) 7.743 3.556 ( -0.203 6.311 -1.932) 6.604 3.684 ( 0.322 -4.397 0.947) 4.510 4.908 ( 0.161 -10.664 0.280) 10.669 5.220 ( 7.879 1.398 1.188) 8.090 5.270 ( 0.619 -1.760 7.291) 7.526 7.080 ( -1.561 5.242 0.008) 5.469 7.237 ( 0.624 -7.713 -0.820) 7.782 7.473 ( 3.845 0.513 0.524) 3.915 7.493 ( 0.279 -0.608 4.041) 4.096 8.059 ( -3.755 3.072 -4.698) 6.753 8.595 ( -1.752 1.121 -2.213) 3.037 ======================= 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 0.00e+00 7.23e-05 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| 0.892 ( 2.165 -1.308 -0.000) 2.530 0.943 ( -2.001 -0.064 0.000) 2.002 1.012 ( 0.013 2.879 -0.000) 2.879 1.020 ( -0.421 -3.925 0.000) 3.947 1.204 ( -0.441 -18.231 0.000) 18.236 1.225 ( 0.843 4.679 -0.000) 4.755 1.228 ( -0.050 9.369 -0.000) 9.369 1.309 ( 3.153 -0.856 -0.000) 3.267 1.455 ( 4.009 -6.505 0.000) 7.641 1.620 ( 11.870 -0.801 -0.000) 11.897 1.628 ( -2.636 3.773 -0.000) 4.602 1.792 ( -9.844 2.025 0.000) 10.051 2.168 ( 5.088 -1.937 -0.000) 5.445 2.292 ( 1.477 -0.392 -0.000) 1.529 2.392 ( -1.795 0.070 0.000) 1.797 2.990 ( 2.049 -1.203 -0.000) 2.376 3.096 ( -4.149 0.733 0.000) 4.213 3.289 ( -6.262 0.038 0.000) 6.263 3.335 ( -2.527 0.237 0.000) 2.539 3.611 ( 0.918 5.223 -0.000) 5.303 3.648 ( -2.470 -3.764 0.000) 4.502 4.834 ( 1.111 -0.106 -0.000) 1.116 5.124 ( 11.750 1.718 -0.000) 11.875 5.285 ( 0.854 -1.747 0.000) 1.944 7.137 ( 0.400 -5.642 0.000) 5.657 7.173 ( -1.768 5.486 -0.000) 5.763 7.419 ( 6.088 0.256 -0.000) 6.093 7.507 ( 0.275 -0.751 0.000) 0.800 8.116 ( -6.079 1.007 0.000) 6.162 8.621 ( -3.152 0.452 0.000) 3.184 ======================= 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 0.00e+00 7.23e-05 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| 0.749 ( 0.000 18.068 0.000) 18.068 0.912 ( -0.000 -0.183 0.000) 0.183 0.924 ( 0.000 0.184 0.000) 0.184 0.947 ( 0.000 2.168 0.000) 2.168 1.070 ( -0.000 -1.599 0.000) 1.599 1.159 ( 0.000 4.788 0.000) 4.788 1.331 ( 0.000 5.651 0.000) 5.651 1.457 ( 0.000 3.832 0.000) 3.832 1.513 ( 0.000 4.956 0.000) 4.956 1.564 ( -0.000 -11.257 -0.000) 11.257 1.677 ( -0.000 -6.327 0.000) 6.327 1.769 ( 0.000 0.018 0.000) 0.018 2.298 ( 0.000 0.836 0.000) 0.836 2.309 ( -0.000 -0.465 -0.000) 0.465 2.311 ( 0.000 0.186 0.000) 0.186 3.003 ( 0.000 0.798 0.000) 0.798 3.107 ( -0.000 -3.936 0.000) 3.936 3.127 ( 0.000 10.223 0.000) 10.223 3.186 ( -0.000 -0.012 0.000) 0.012 3.459 ( 0.000 7.234 0.000) 7.234 3.743 ( -0.000 -3.586 0.000) 3.586 5.059 ( -0.000 -13.067 0.000) 13.067 5.255 ( 0.000 1.234 0.000) 1.234 5.344 ( -0.000 -1.751 0.000) 1.751 7.016 ( 0.000 3.924 0.000) 3.924 7.337 ( -0.000 -8.900 0.000) 8.900 7.492 ( 0.000 0.605 0.000) 0.605 7.531 ( -0.000 -0.706 0.000) 0.706 7.946 ( 0.000 6.063 0.000) 6.063 8.554 ( 0.000 1.465 0.000) 1.465 ======================= 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 0.00e+00 7.23e-05 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| 0.909 ( 0.000 -0.000 0.000) 0.000 0.926 ( 0.000 -0.000 0.000) 0.000 1.011 ( -0.000 -2.981 0.000) 2.981 1.011 ( 0.000 2.981 0.000) 2.981 1.198 ( -0.000 -18.523 0.000) 18.523 1.198 ( 0.000 18.523 0.000) 18.523 1.259 ( -0.000 -0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.502 ( -0.000 -8.053 0.000) 8.053 1.502 ( 0.000 8.053 0.000) 8.053 1.696 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 -0.000 0.000) 0.000 2.293 ( 0.000 -0.000 0.000) 0.000 2.312 ( -0.000 -0.250 0.000) 0.250 2.312 ( 0.000 0.250 -0.000) 0.250 3.036 ( -0.000 -2.082 0.000) 2.082 3.036 ( 0.000 2.082 0.000) 2.082 3.186 ( 0.000 -0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.624 ( -0.000 -6.329 0.000) 6.329 3.624 ( 0.000 6.329 0.000) 6.329 4.841 ( -0.000 -0.000 0.000) 0.000 5.296 ( -0.000 -2.085 0.000) 2.085 5.296 ( 0.000 2.085 0.000) 2.085 7.136 ( -0.000 -0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.511 ( -0.000 -0.920 0.000) 0.920 7.511 ( 0.000 0.920 0.000) 0.920 8.025 ( 0.000 0.000 0.000) 0.000 8.576 ( 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 1.745 1.745 1.745 -0.000 -0.000 0.000 3/15360 20.0 1.036 1.036 1.036 -0.000 -0.000 0.000 3/15360 30.0 0.739 0.739 0.739 -0.000 -0.000 0.000 3/15360 40.0 0.593 0.593 0.593 -0.000 -0.000 0.000 3/15360 50.0 0.508 0.508 0.508 -0.000 -0.000 0.000 3/15360 60.0 0.451 0.451 0.451 -0.000 -0.000 0.000 3/15360 70.0 0.408 0.408 0.408 -0.000 -0.000 0.000 3/15360 80.0 0.373 0.373 0.373 -0.000 -0.000 0.000 3/15360 90.0 0.344 0.344 0.344 -0.000 -0.000 0.000 3/15360 100.0 0.319 0.319 0.319 -0.000 -0.000 0.000 3/15360 110.0 0.298 0.298 0.298 -0.000 -0.000 0.000 3/15360 120.0 0.278 0.278 0.278 -0.000 -0.000 0.000 3/15360 130.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/15360 140.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/15360 150.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/15360 160.0 0.221 0.221 0.221 -0.000 -0.000 0.000 3/15360 170.0 0.210 0.210 0.210 -0.000 -0.000 0.000 3/15360 180.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/15360 190.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/15360 200.0 0.182 0.182 0.182 -0.000 -0.000 0.000 3/15360 210.0 0.174 0.174 0.174 -0.000 -0.000 0.000 3/15360 220.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/15360 230.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/15360 240.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/15360 250.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/15360 260.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/15360 270.0 0.139 0.139 0.139 -0.000 -0.000 0.000 3/15360 280.0 0.134 0.134 0.134 -0.000 -0.000 0.000 3/15360 290.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/15360 300.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/15360 310.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/15360 320.0 0.119 0.119 0.119 -0.000 -0.000 0.000 3/15360 330.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/15360 340.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/15360 350.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/15360 360.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/15360 370.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/15360 380.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/15360 390.0 0.098 0.098 0.098 -0.000 -0.000 0.000 3/15360 400.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/15360 410.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/15360 420.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/15360 430.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/15360 440.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/15360 450.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/15360 460.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/15360 470.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/15360 480.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/15360 490.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/15360 500.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/15360 510.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/15360 520.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/15360 530.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/15360 540.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/15360 550.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/15360 560.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/15360 570.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/15360 580.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/15360 590.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/15360 600.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/15360 610.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/15360 620.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/15360 630.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/15360 640.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/15360 650.0 0.060 0.060 0.060 -0.000 -0.000 0.000 3/15360 660.0 0.059 0.059 0.059 -0.000 -0.000 0.000 3/15360 670.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/15360 680.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/15360 690.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/15360 700.0 0.056 0.056 0.056 -0.000 -0.000 0.000 3/15360 710.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/15360 720.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/15360 730.0 0.054 0.054 0.054 -0.000 -0.000 0.000 3/15360 740.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/15360 750.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/15360 760.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/15360 770.0 0.051 0.051 0.051 -0.000 -0.000 0.000 3/15360 780.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/15360 790.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/15360 800.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/15360 810.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/15360 820.0 0.048 0.048 0.048 -0.000 -0.000 0.000 3/15360 830.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/15360 840.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/15360 850.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/15360 860.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/15360 870.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/15360 880.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/15360 890.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/15360 900.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/15360 910.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/15360 920.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/15360 930.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/15360 940.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/15360 950.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/15360 960.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/15360 970.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/15360 980.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/15360 990.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/15360 1000.0 0.039 0.039 0.039 -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 19:53:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|