----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:35:18]------------------------- 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: [2 2 2] 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: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.250510395000000 3.250510395000000 b 3.250510395000000 0.000000000000000 3.250510395000000 c 3.250510395000000 3.250510395000000 0.000000000000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.501020790000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.501020790000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.501020790000001 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 1 4 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 2 5 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 1 6 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 2 7 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 2 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 10 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 3 11 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 3 12 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.002041580000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002041580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.002041580000002 Atomic positions (fractional): *1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 2 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 2 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 2 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 2 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 2 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 2 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 2 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 2 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 2 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 2 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 2 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 2 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 2 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 2 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 2 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 2 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 2 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 2 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 2 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 2 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 2 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 2 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 2 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 2 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 2 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 2 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 2 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 2 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 2 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 2 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 2 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 2 *65 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 3 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 3 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 3 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 3 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 3 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 3 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 3 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 3 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 3 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 3 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 3 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 3 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 3 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 3 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 3 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 3 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 3 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 3 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 3 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 3 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 3 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 3 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 3 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 3 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 3 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 3 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 3 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 3 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 3 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 -------------------------- Born effective charges -------------------------- 1 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 2 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 3 S -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 56 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 56 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:35:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:23]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] 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 3.250510395000000 3.250510395000000 b 3.250510395000000 0.000000000000000 3.250510395000000 c 3.250510395000000 3.250510395000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002041580000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002041580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.002041580000002 Atomic positions (fractional): 1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 9 65 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 65 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 65 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 65 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 65 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 65 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 65 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 65 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 65 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 65 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 65 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 65 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 65 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 65 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 65 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 65 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 65 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 65 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 65 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 65 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 65 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 -------------------------- Born effective charges -------------------------- 1 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 2 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 3 S -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyz) -0.00000000 (xyz) -0.00000000 (xzy) 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 2026-01-07 18:35:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:25]------------------------- 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): [2 2 2] 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 3.250510395000000 3.250510395000000 b 3.250510395000000 0.000000000000000 3.250510395000000 c 3.250510395000000 3.250510395000000 0.000000000000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002041580000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.002041580000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.002041580000002 Atomic positions (fractional): 1 Na 0.12500000000000 0.12500000000000 0.37500000000000 22.990 > 1 2 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 1 3 Na 0.12500000000000 0.62500000000000 0.37500000000000 22.990 > 1 4 Na 0.62500000000000 0.62500000000000 0.37500000000000 22.990 > 1 5 Na 0.12500000000000 0.12500000000000 0.87500000000000 22.990 > 1 6 Na 0.62500000000000 0.12500000000000 0.87500000000000 22.990 > 1 7 Na 0.12500000000000 0.62500000000000 0.87500000000000 22.990 > 1 8 Na 0.62500000000000 0.62500000000000 0.87500000000000 22.990 > 1 9 Na 0.12500000000000 0.37500000000000 0.37500000000000 22.990 > 9 10 Na 0.62500000000000 0.37500000000000 0.37500000000000 22.990 > 9 11 Na 0.12500000000000 0.87500000000000 0.37500000000000 22.990 > 9 12 Na 0.62500000000000 0.87500000000000 0.37500000000000 22.990 > 9 13 Na 0.12500000000000 0.37500000000000 0.87500000000000 22.990 > 9 14 Na 0.62500000000000 0.37500000000000 0.87500000000000 22.990 > 9 15 Na 0.12500000000000 0.87500000000000 0.87500000000000 22.990 > 9 16 Na 0.62500000000000 0.87500000000000 0.87500000000000 22.990 > 9 17 Na 0.12500000000000 0.37500000000000 0.12500000000000 22.990 > 1 18 Na 0.62500000000000 0.37500000000000 0.12500000000000 22.990 > 1 19 Na 0.12500000000000 0.87500000000000 0.12500000000000 22.990 > 1 20 Na 0.62500000000000 0.87500000000000 0.12500000000000 22.990 > 1 21 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 1 22 Na 0.62500000000000 0.37500000000000 0.62500000000000 22.990 > 1 23 Na 0.12500000000000 0.87500000000000 0.62500000000000 22.990 > 1 24 Na 0.62500000000000 0.87500000000000 0.62500000000000 22.990 > 1 25 Na 0.12500000000000 0.12500000000000 0.12500000000000 22.990 > 9 26 Na 0.62500000000000 0.12500000000000 0.12500000000000 22.990 > 9 27 Na 0.12500000000000 0.62500000000000 0.12500000000000 22.990 > 9 28 Na 0.62500000000000 0.62500000000000 0.12500000000000 22.990 > 9 29 Na 0.12500000000000 0.12500000000000 0.62500000000000 22.990 > 9 30 Na 0.62500000000000 0.12500000000000 0.62500000000000 22.990 > 9 31 Na 0.12500000000000 0.62500000000000 0.62500000000000 22.990 > 9 32 Na 0.62500000000000 0.62500000000000 0.62500000000000 22.990 > 9 33 Na 0.37500000000000 0.12500000000000 0.12500000000000 22.990 > 1 34 Na 0.87500000000000 0.12500000000000 0.12500000000000 22.990 > 1 35 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 1 36 Na 0.87500000000000 0.62500000000000 0.12500000000000 22.990 > 1 37 Na 0.37500000000000 0.12500000000000 0.62500000000000 22.990 > 1 38 Na 0.87500000000000 0.12500000000000 0.62500000000000 22.990 > 1 39 Na 0.37500000000000 0.62500000000000 0.62500000000000 22.990 > 1 40 Na 0.87500000000000 0.62500000000000 0.62500000000000 22.990 > 1 41 Na 0.37500000000000 0.37500000000000 0.12500000000000 22.990 > 9 42 Na 0.87500000000000 0.37500000000000 0.12500000000000 22.990 > 9 43 Na 0.37500000000000 0.87500000000000 0.12500000000000 22.990 > 9 44 Na 0.87500000000000 0.87500000000000 0.12500000000000 22.990 > 9 45 Na 0.37500000000000 0.37500000000000 0.62500000000000 22.990 > 9 46 Na 0.87500000000000 0.37500000000000 0.62500000000000 22.990 > 9 47 Na 0.37500000000000 0.87500000000000 0.62500000000000 22.990 > 9 48 Na 0.87500000000000 0.87500000000000 0.62500000000000 22.990 > 9 49 Na 0.37500000000000 0.37500000000000 0.37500000000000 22.990 > 1 50 Na 0.87500000000000 0.37500000000000 0.37500000000000 22.990 > 1 51 Na 0.37500000000000 0.87500000000000 0.37500000000000 22.990 > 1 52 Na 0.87500000000000 0.87500000000000 0.37500000000000 22.990 > 1 53 Na 0.37500000000000 0.37500000000000 0.87500000000000 22.990 > 1 54 Na 0.87500000000000 0.37500000000000 0.87500000000000 22.990 > 1 55 Na 0.37500000000000 0.87500000000000 0.87500000000000 22.990 > 1 56 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 1 57 Na 0.37500000000000 0.12500000000000 0.37500000000000 22.990 > 9 58 Na 0.87500000000000 0.12500000000000 0.37500000000000 22.990 > 9 59 Na 0.37500000000000 0.62500000000000 0.37500000000000 22.990 > 9 60 Na 0.87500000000000 0.62500000000000 0.37500000000000 22.990 > 9 61 Na 0.37500000000000 0.12500000000000 0.87500000000000 22.990 > 9 62 Na 0.87500000000000 0.12500000000000 0.87500000000000 22.990 > 9 63 Na 0.37500000000000 0.62500000000000 0.87500000000000 22.990 > 9 64 Na 0.87500000000000 0.62500000000000 0.87500000000000 22.990 > 9 65 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 65 69 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 70 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 71 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 72 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 73 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 65 74 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 65 75 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 65 76 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 65 77 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 65 78 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 65 79 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 65 80 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 65 81 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 65 82 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 65 83 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 65 84 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 65 85 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 65 86 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 65 87 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 65 88 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 65 89 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 90 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 91 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 92 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 93 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 65 94 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 65 95 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 65 96 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 0.0000000 0.0000000 0.0000000 3.5506299 -------------------------- Born effective charges -------------------------- 1 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 2 Na 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 0.0000000 0.0000000 0.0000000 0.9545092 3 S -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 0.0000000 0.0000000 0.0000000 -1.9090184 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyz) -0.00000000 (xyz) -0.00000000 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 13 ] 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: 1.01, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 84 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 5.688 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -17.950 17.950 17.950) 31.090 0.649 ( -17.950 17.950 17.950) 31.090 1.079 ( -30.122 30.122 30.122) 52.173 5.656 ( 1.749 -1.749 -1.749) 3.028 5.656 ( 1.749 -1.749 -1.749) 3.028 5.676 ( 0.701 -0.701 -0.701) 1.215 6.215 ( -0.851 0.851 0.851) 1.474 6.215 ( -0.851 0.851 0.851) 1.474 8.516 ( 2.901 -2.901 -2.901) 5.025 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -16.629 16.629 16.629) 28.803 1.264 ( -16.629 16.629 16.629) 28.803 2.131 ( -29.109 29.109 29.109) 50.419 5.568 ( 3.141 -3.141 -3.141) 5.441 5.568 ( 3.141 -3.141 -3.141) 5.441 5.637 ( 1.530 -1.530 -1.530) 2.650 6.251 ( -1.081 1.081 1.081) 1.872 6.251 ( -1.081 1.081 1.081) 1.872 8.361 ( 5.848 -5.848 -5.848) 10.130 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -14.722 14.722 14.722) 25.499 1.822 ( -14.722 14.722 14.722) 25.499 3.142 ( -27.812 27.812 27.812) 48.172 5.438 ( 4.126 -4.126 -4.126) 7.147 5.438 ( 4.126 -4.126 -4.126) 7.147 5.564 ( 2.583 -2.583 -2.583) 4.474 6.285 ( -0.724 0.724 0.724) 1.255 6.285 ( -0.724 0.724 0.724) 1.255 8.101 ( 8.777 -8.777 -8.777) 15.201 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -12.248 12.248 12.248) 21.213 2.303 ( -12.248 12.248 12.248) 21.213 4.101 ( -26.097 26.097 26.097) 45.202 5.282 ( 4.581 -4.581 -4.581) 7.934 5.282 ( 4.581 -4.581 -4.581) 7.934 5.457 ( 3.293 -3.293 -3.293) 5.704 6.301 ( -0.194 0.194 0.194) 0.335 6.301 ( -0.194 0.194 0.194) 0.335 7.738 ( 11.697 -11.697 -11.697) 20.259 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -8.692 8.692 8.692) 15.055 2.679 ( -8.692 8.692 8.692) 15.055 4.958 ( -19.933 19.933 19.933) 34.525 5.125 ( 4.006 -4.006 -4.006) 6.939 5.125 ( 4.006 -4.006 -4.006) 6.939 5.373 ( -0.864 0.864 0.864) 1.496 6.301 ( 0.121 -0.121 -0.121) 0.209 6.301 ( 0.121 -0.121 -0.121) 0.209 7.271 ( 14.613 -14.613 -14.613) 25.310 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( -3.289 3.289 3.289) 5.696 2.898 ( -3.289 3.289 3.289) 5.696 5.018 ( 1.704 -1.704 -1.704) 2.951 5.018 ( 1.704 -1.704 -1.704) 2.951 5.178 ( 0.471 -0.471 -0.471) 0.816 5.842 ( -17.155 17.155 17.155) 29.713 6.296 ( 0.093 -0.093 -0.093) 0.162 6.296 ( 0.093 -0.093 -0.093) 0.162 6.724 ( 14.739 -14.739 -14.739) 25.529 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 0.000 30.150) 30.150 0.723 ( 0.000 0.000 30.150) 30.150 1.278 ( 0.000 0.000 53.476) 53.476 5.585 ( -0.000 -0.000 -8.657) 8.657 5.658 ( -0.000 -0.000 -2.620) 2.620 5.658 ( -0.000 -0.000 -2.620) 2.620 6.220 ( 0.000 0.000 1.800) 1.800 6.220 ( 0.000 0.000 1.800) 1.800 8.543 ( -0.000 -0.000 -2.145) 2.145 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -9.035 9.035 25.892) 28.873 1.223 ( -10.682 10.682 26.683) 30.662 2.065 ( -13.493 13.493 46.949) 50.679 5.454 ( 0.076 -0.076 -12.564) 12.564 5.599 ( 1.668 -1.668 -3.900) 4.558 5.654 ( -1.625 1.625 -3.198) 3.938 6.247 ( -0.198 0.198 2.034) 2.053 6.252 ( -0.486 0.486 2.461) 2.555 8.442 ( 5.220 -5.220 -3.700) 8.257 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -10.826 10.826 21.410) 26.321 1.789 ( -10.823 10.823 24.718) 29.074 2.964 ( -18.996 18.996 38.865) 47.246 5.290 ( -0.506 0.506 -15.839) 15.855 5.490 ( 2.977 -2.977 -4.959) 6.506 5.637 ( 0.512 -0.512 -2.138) 2.258 6.272 ( -0.210 0.210 1.237) 1.272 6.293 ( -0.302 0.302 2.629) 2.663 8.219 ( 8.572 -8.572 -6.156) 13.596 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -10.180 10.180 17.990) 23.041 2.303 ( -8.391 8.391 23.138) 26.003 3.864 ( -21.412 21.412 31.679) 43.824 5.111 ( -1.364 1.364 -17.717) 17.822 5.344 ( 3.864 -3.864 -5.966) 8.090 5.576 ( 3.113 -3.113 -0.785) 4.472 6.284 ( -0.123 0.123 0.306) 0.352 6.324 ( 0.365 -0.365 2.491) 2.544 7.893 ( 11.530 -11.530 -8.656) 18.461 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -7.874 7.874 15.099) 18.760 2.719 ( -4.744 4.744 20.250) 21.333 4.674 ( -18.138 18.138 14.935) 29.683 4.984 ( -6.236 6.236 -8.372) 12.160 5.174 ( 3.854 -3.854 -6.808) 8.721 5.484 ( 4.387 -4.387 1.319) 6.343 6.290 ( -0.205 0.205 0.433) 0.522 6.334 ( 1.069 -1.069 2.183) 2.656 7.469 ( 14.597 -14.597 -10.797) 23.296 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( -3.288 3.288 11.770) 12.656 2.984 ( 0.353 -0.353 14.534) 14.543 4.764 ( -5.727 5.727 -16.481) 18.363 5.018 ( 2.005 -2.005 -6.885) 7.447 5.345 ( 0.996 -0.996 7.065) 7.204 5.576 ( -15.327 15.327 11.548) 24.560 6.327 ( -1.402 1.402 4.884) 5.271 6.328 ( 1.367 -1.367 1.808) 2.647 6.953 ( 17.294 -17.294 -11.624) 27.079 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 3.785 -3.785 6.980) 8.796 3.028 ( 6.297 -6.297 6.050) 10.766 4.755 ( -8.182 8.182 -12.288) 16.878 4.941 ( -2.058 2.058 -5.355) 6.094 5.358 ( 2.971 -2.971 8.952) 9.888 5.843 ( 0.481 -0.481 -12.474) 12.493 6.317 ( 1.135 -1.135 1.468) 2.175 6.457 ( 12.485 -12.485 -3.935) 18.090 6.600 ( -11.167 11.167 17.335) 23.451 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( 11.036 -11.036 -1.216) 15.655 2.888 ( 10.740 -10.740 1.497) 15.262 4.833 ( -7.245 7.245 -9.837) 14.203 4.991 ( -5.954 5.954 -2.854) 8.890 5.331 ( 17.733 -17.733 -12.007) 27.804 5.452 ( 1.308 -1.308 4.701) 5.051 6.310 ( 1.074 -1.074 -0.903) 1.767 6.311 ( 0.691 -0.691 1.181) 1.533 7.125 ( -13.574 13.574 17.050) 25.675 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 14.320 -14.320 -5.120) 20.889 2.567 ( 15.280 -15.280 -2.693) 21.776 4.430 ( 23.963 -23.963 -20.200) 39.452 5.097 ( -7.384 7.384 -4.805) 11.496 5.133 ( -7.496 7.496 -1.012) 10.649 5.564 ( 0.358 -0.358 11.194) 11.205 6.291 ( -0.270 0.270 -1.769) 1.810 6.310 ( 0.528 -0.528 0.848) 1.130 7.606 ( -11.990 11.990 12.678) 21.172 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 16.986 -16.986 -6.669) 24.930 2.122 ( 18.092 -18.092 -4.959) 26.062 3.560 ( 29.389 -29.389 -17.712) 45.179 5.249 ( -8.619 8.619 -3.709) 12.741 5.304 ( -7.221 7.221 -0.026) 10.212 5.671 ( 1.055 -1.055 9.234) 9.354 6.272 ( -0.191 0.191 -2.429) 2.444 6.301 ( 0.854 -0.854 0.389) 1.269 7.990 ( -9.854 9.854 8.601) 16.376 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 19.425 -19.425 -6.127) 28.146 1.607 ( 20.264 -20.264 -4.817) 29.059 2.644 ( 32.795 -32.795 -11.999) 47.906 5.402 ( -7.449 7.449 -2.682) 10.871 5.464 ( -5.984 5.984 0.339) 8.469 5.725 ( 1.595 -1.595 5.154) 5.626 6.246 ( 0.177 -0.177 -1.879) 1.896 6.277 ( 1.370 -1.370 -0.029) 1.938 8.274 ( -7.510 7.510 4.626) 11.584 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 21.188 -21.188 0.000) 29.964 1.070 ( 21.935 -21.935 0.000) 31.021 1.750 ( 35.706 -35.706 0.000) 50.496 5.540 ( -5.693 5.693 0.000) 8.051 5.588 ( -4.184 4.184 0.000) 5.916 5.720 ( 1.333 -1.333 0.000) 1.885 6.224 ( 0.619 -0.619 0.000) 0.876 6.241 ( 1.495 -1.495 0.000) 2.114 8.451 ( -4.994 4.994 0.000) 7.062 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 0.000 28.591) 28.591 1.419 ( 0.000 0.000 28.591) 28.591 2.518 ( 0.000 0.000 51.070) 51.070 5.286 ( -0.000 -0.000 -16.322) 16.322 5.560 ( -0.000 -0.000 -5.740) 5.740 5.560 ( -0.000 -0.000 -5.740) 5.740 6.284 ( 0.000 0.000 3.548) 3.548 6.284 ( 0.000 0.000 3.548) 3.548 8.463 ( -0.000 -0.000 -4.693) 4.693 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -4.859 4.859 26.145) 27.033 1.860 ( -8.287 8.287 26.622) 29.087 3.185 ( -6.397 6.397 46.763) 47.630 5.075 ( -0.145 0.145 -19.202) 19.203 5.467 ( 1.288 -1.288 -7.247) 7.472 5.527 ( -3.170 3.170 -7.380) 8.635 6.318 ( 0.906 -0.906 3.912) 4.116 6.330 ( -0.016 0.016 3.973) 3.973 8.328 ( 5.762 -5.762 -6.121) 10.191 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -6.570 6.570 23.013) 24.818 2.387 ( -9.484 9.484 25.097) 28.456 3.899 ( -10.563 10.563 39.129) 41.884 4.849 ( -1.166 1.166 -20.885) 20.950 5.330 ( 2.364 -2.364 -8.617) 9.243 5.514 ( -3.150 3.150 -7.920) 9.087 6.333 ( 1.716 -1.716 3.874) 4.571 6.372 ( 0.456 -0.456 3.857) 3.910 8.058 ( 9.879 -9.879 -7.718) 15.961 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -6.245 6.245 20.410) 22.239 2.868 ( -6.185 6.185 23.553) 25.125 4.503 ( -6.527 6.527 3.771) 9.971 4.739 ( -9.903 9.903 4.866) 14.826 5.155 ( 3.028 -3.028 -9.914) 10.799 5.488 ( -1.946 1.946 -6.157) 6.745 6.334 ( 1.817 -1.817 4.002) 4.755 6.396 ( 1.214 -1.214 3.353) 3.768 7.685 ( 13.090 -13.090 -9.244) 20.692 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( -3.650 3.650 18.059) 18.782 3.203 ( -0.072 0.072 18.879) 18.879 4.425 ( -5.116 5.116 -18.344) 19.720 4.962 ( 2.441 -2.441 -10.914) 11.447 5.273 ( -11.746 11.746 14.387) 21.975 5.496 ( -3.597 3.597 1.923) 5.438 6.361 ( -0.087 0.087 5.376) 5.377 6.395 ( 1.840 -1.840 2.676) 3.732 7.228 ( 15.733 -15.733 -9.530) 24.205 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 2.371 -2.371 14.555) 14.936 3.286 ( 6.828 -6.828 8.617) 12.942 4.412 ( -8.707 8.707 -11.122) 16.593 4.808 ( -0.891 0.891 -10.481) 10.557 5.441 ( -1.586 1.586 2.416) 3.296 5.736 ( -3.811 3.811 3.161) 6.249 6.376 ( 1.956 -1.956 2.057) 3.447 6.481 ( -2.712 2.712 0.739) 3.906 6.795 ( 10.681 -10.681 2.859) 15.374 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 11.049 -11.049 0.415) 15.631 3.205 ( 10.580 -10.580 8.431) 17.174 4.546 ( -9.332 9.332 -4.265) 13.869 4.786 ( -6.143 6.143 -7.107) 11.224 5.468 ( 5.292 -5.292 -7.095) 10.313 5.618 ( 7.421 -7.421 2.643) 10.822 6.327 ( 3.235 -3.235 -5.533) 7.180 6.355 ( 1.557 -1.557 1.581) 2.711 7.033 ( -10.409 10.409 15.692) 21.515 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 13.920 -13.920 -2.210) 19.809 2.943 ( 16.181 -16.181 2.509) 23.020 4.669 ( 2.840 -2.840 -2.836) 4.917 4.911 ( -8.918 8.918 -3.190) 13.009 4.970 ( 10.801 -10.801 -12.936) 20.017 5.685 ( -0.403 0.403 9.075) 9.093 6.254 ( -0.187 0.187 -3.424) 3.434 6.341 ( 1.055 -1.055 1.116) 1.862 7.461 ( -11.833 11.833 10.413) 19.709 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 16.648 -16.648 -2.053) 23.633 2.534 ( 18.846 -18.846 -0.458) 26.656 4.091 ( 27.839 -27.839 -7.484) 40.076 5.004 ( -8.955 8.955 -2.333) 12.878 5.104 ( -8.996 8.996 -0.896) 12.754 5.781 ( 0.321 -0.321 5.885) 5.902 6.229 ( -0.678 0.678 -2.530) 2.705 6.329 ( 0.899 -0.899 0.530) 1.378 7.824 ( -11.035 11.035 5.045) 16.400 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 18.959 -18.959 0.000) 26.812 2.065 ( 20.121 -20.121 0.000) 28.455 3.340 ( 31.213 -31.213 0.000) 44.141 5.198 ( -8.417 8.417 0.000) 11.904 5.301 ( -7.816 7.816 0.000) 11.053 5.795 ( 1.400 -1.400 0.000) 1.979 6.228 ( -0.480 0.480 0.000) 0.679 6.308 ( 1.142 -1.142 0.000) 1.615 8.099 ( -9.590 9.590 0.000) 13.562 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 0.000 0.000 26.432) 26.432 2.071 ( 0.000 0.000 26.432) 26.432 3.682 ( 0.000 0.000 47.043) 47.043 4.830 ( -0.000 -0.000 -21.787) 21.787 5.385 ( -0.000 -0.000 -8.988) 8.988 5.385 ( -0.000 -0.000 -8.988) 8.988 6.381 ( 0.000 0.000 4.543) 4.543 6.381 ( 0.000 0.000 4.543) 4.543 8.315 ( -0.000 -0.000 -7.878) 7.878 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -3.014 3.014 24.617) 24.983 2.469 ( -7.259 7.259 24.652) 26.704 4.250 ( -2.328 2.328 42.673) 42.800 4.568 ( -0.625 0.625 -22.809) 22.826 5.257 ( 1.109 -1.109 -10.443) 10.560 5.313 ( -3.369 3.369 -10.494) 11.525 6.422 ( 1.132 -1.132 4.682) 4.948 6.432 ( 0.340 -0.340 4.441) 4.467 8.145 ( 5.531 -5.531 -9.451) 12.268 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( -4.423 4.423 22.509) 23.362 2.952 ( -9.056 9.056 22.192) 25.622 4.304 ( -0.741 0.741 -21.795) 21.820 4.813 ( -5.033 5.033 35.009) 35.725 5.087 ( 2.128 -2.128 -11.749) 12.128 5.290 ( -5.231 5.231 -10.389) 12.754 6.441 ( 2.013 -2.013 4.896) 5.664 6.466 ( 1.023 -1.023 3.800) 4.066 7.842 ( 9.716 -9.716 -10.690) 17.410 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( -4.114 4.114 20.744) 21.544 3.366 ( -4.690 4.690 17.200) 18.435 4.099 ( -3.560 3.560 -19.133) 19.785 4.881 ( 2.724 -2.724 -13.038) 13.596 5.275 ( -4.197 4.197 10.276) 11.867 5.363 ( -8.328 8.328 9.117) 14.894 6.451 ( 1.896 -1.896 5.002) 5.675 6.472 ( 1.795 -1.795 2.862) 3.826 7.446 ( 12.537 -12.537 -10.947) 20.837 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.445 ( -0.689 0.689 18.928) 18.953 3.492 ( 4.108 -4.108 2.444) 6.302 4.097 ( -9.049 9.049 -5.898) 14.091 4.665 ( 1.302 -1.302 -14.022) 14.142 5.392 ( -4.648 4.648 0.799) 6.621 5.718 ( -4.577 4.577 12.844) 14.383 6.451 ( 2.247 -2.247 1.949) 3.727 6.467 ( 0.855 -0.855 0.896) 1.504 7.042 ( 10.846 -10.846 -4.911) 16.106 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 7.674 -7.674 -3.674) 11.457 3.563 ( 8.238 -8.238 13.405) 17.760 4.301 ( -9.480 9.480 0.476) 13.415 4.544 ( -4.961 4.961 -11.030) 13.072 5.508 ( -1.061 1.061 3.696) 3.989 5.791 ( 5.989 -5.989 1.774) 8.654 6.328 ( 4.280 -4.280 -8.665) 10.570 6.417 ( 2.132 -2.132 1.238) 3.260 7.004 ( -4.581 4.581 8.885) 10.996 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 10.588 -10.588 -2.279) 15.146 3.368 ( 15.792 -15.792 4.222) 22.729 4.534 ( -9.202 9.202 1.353) 13.084 4.646 ( -9.832 9.832 -3.691) 14.386 5.272 ( 19.306 -19.306 -5.330) 27.818 5.748 ( -1.187 1.187 4.269) 4.587 6.210 ( 0.296 -0.296 -3.519) 3.544 6.383 ( 1.611 -1.611 0.642) 2.367 7.292 ( -10.405 10.405 5.710) 15.784 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 13.923 -13.923 0.000) 19.690 2.978 ( 18.323 -18.323 0.000) 25.913 4.685 ( 25.382 -25.382 0.000) 35.896 4.769 ( -9.483 9.483 0.000) 13.411 4.869 ( -10.136 10.136 0.000) 14.334 5.811 ( -0.934 0.934 0.000) 1.321 6.195 ( -0.603 0.603 0.000) 0.853 6.355 ( 1.110 -1.110 0.000) 1.570 7.588 ( -11.394 11.394 0.000) 16.113 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 0.000 0.000 23.875) 23.875 2.667 ( 0.000 0.000 23.875) 23.875 4.285 ( -0.000 -0.000 -23.400) 23.400 4.732 ( 0.000 0.000 41.391) 41.391 5.138 ( -0.000 -0.000 -11.815) 11.815 5.138 ( -0.000 -0.000 -11.815) 11.815 6.489 ( 0.000 0.000 4.363) 4.363 6.489 ( 0.000 0.000 4.363) 4.363 8.085 ( -0.000 -0.000 -11.618) 11.618 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( -2.305 2.305 22.153) 22.391 3.018 ( -6.148 6.148 21.516) 23.206 4.022 ( -0.623 0.623 -21.970) 21.988 4.979 ( 1.078 -1.078 -12.847) 12.937 5.040 ( -3.931 3.931 -12.316) 13.512 5.200 ( -0.048 0.048 36.868) 36.868 6.528 ( 0.841 -0.841 4.042) 4.213 6.530 ( 0.637 -0.637 3.706) 3.814 7.877 ( 5.003 -5.003 -13.183) 14.962 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -3.769 3.769 20.301) 20.989 3.412 ( -6.740 6.740 15.757) 18.416 3.811 ( -2.268 2.268 -17.534) 17.825 4.782 ( 2.285 -2.285 -13.678) 14.055 5.044 ( -7.872 7.872 -9.847) 14.863 5.597 ( 0.195 -0.195 30.214) 30.215 6.544 ( 1.466 -1.466 2.663) 3.375 6.545 ( 1.573 -1.573 3.421) 4.081 7.552 ( 8.616 -8.616 -13.585) 18.249 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.529 ( 1.292 -1.292 -6.011) 6.283 3.619 ( -3.806 3.806 18.975) 19.724 3.863 ( -8.761 8.761 2.651) 12.670 4.547 ( 3.275 -3.275 -14.879) 15.583 5.185 ( -10.608 10.608 -3.903) 15.501 5.893 ( 1.178 -1.178 21.743) 21.806 6.520 ( 2.835 -2.835 -0.672) 4.066 6.525 ( 2.168 -2.168 1.570) 3.444 7.188 ( 8.865 -8.865 -9.699) 15.851 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( 3.416 -3.416 -4.674) 6.721 3.885 ( 2.302 -2.302 17.871) 18.165 4.103 ( -8.615 8.615 2.009) 12.347 4.306 ( -0.825 0.825 -16.114) 16.156 5.417 ( -9.365 9.365 0.975) 13.280 6.023 ( 6.543 -6.543 12.742) 15.747 6.338 ( 5.899 -5.899 -10.363) 13.304 6.483 ( 2.417 -2.417 0.687) 3.486 7.014 ( 0.450 -0.450 0.803) 1.025 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 6.526 -6.526 0.000) 9.229 3.760 ( 14.149 -14.149 0.000) 20.010 4.323 ( -9.098 9.098 0.000) 12.867 4.376 ( -10.257 10.257 0.000) 14.505 5.572 ( 0.887 -0.887 0.000) 1.254 5.815 ( 11.046 -11.046 0.000) 15.622 6.200 ( 0.989 -0.989 0.000) 1.399 6.432 ( 2.153 -2.153 0.000) 3.045 7.115 ( -6.906 6.906 0.000) 9.767 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 0.000 0.000 20.250) 20.250 3.193 ( 0.000 0.000 20.250) 20.250 3.769 ( -0.000 -0.000 -19.054) 19.054 4.837 ( -0.000 -0.000 -13.236) 13.236 4.837 ( -0.000 -0.000 -13.236) 13.236 5.626 ( 0.000 0.000 33.631) 33.631 6.579 ( 0.000 0.000 3.099) 3.099 6.579 ( 0.000 0.000 3.099) 3.099 7.767 ( -0.000 -0.000 -15.018) 15.018 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.444 ( -2.337 2.337 17.172) 17.488 3.463 ( -3.555 3.555 14.204) 15.067 3.586 ( -1.505 1.505 -12.542) 12.722 4.668 ( 1.305 -1.305 -12.581) 12.715 4.751 ( -5.598 5.598 -11.222) 13.734 5.973 ( 1.458 -1.458 27.529) 27.606 6.600 ( 0.867 -0.867 2.079) 2.414 6.603 ( 0.711 -0.711 1.981) 2.221 7.534 ( 4.310 -4.310 -14.920) 16.118 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( -0.242 0.242 -6.496) 6.505 3.704 ( -4.761 4.761 12.357) 14.072 3.745 ( -6.126 6.126 6.270) 10.694 4.477 ( 3.518 -3.518 -10.119) 11.276 4.858 ( -11.437 11.437 -4.869) 16.891 6.201 ( 2.569 -2.569 18.905) 19.251 6.570 ( 2.855 -2.855 -2.187) 4.593 6.587 ( 1.735 -1.735 0.945) 2.629 7.247 ( 6.395 -6.395 -9.691) 13.255 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 0.721 -0.721 0.000) 1.019 3.932 ( -7.103 7.103 0.000) 10.045 3.941 ( -7.677 7.677 0.000) 10.857 4.273 ( 7.384 -7.384 0.000) 10.443 5.138 ( -13.287 13.287 0.000) 18.791 6.283 ( 2.207 -2.207 0.000) 3.121 6.393 ( 8.355 -8.355 0.000) 11.816 6.544 ( 2.303 -2.303 0.000) 3.257 7.062 ( 4.133 -4.133 0.000) 5.844 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.441 ( -0.000 -0.000 -7.574) 7.574 3.584 ( 0.000 0.000 10.796) 10.796 3.584 ( 0.000 0.000 10.796) 10.796 4.556 ( -0.000 -0.000 -8.501) 8.501 4.556 ( -0.000 -0.000 -8.501) 8.501 6.270 ( 0.000 0.000 18.035) 18.035 6.630 ( 0.000 0.000 1.116) 1.116 6.630 ( 0.000 0.000 1.116) 1.116 7.420 ( -0.000 -0.000 -11.703) 11.703 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( -0.488 0.488 0.000) 0.690 3.686 ( -2.847 2.847 0.000) 4.027 3.686 ( -2.881 2.881 0.000) 4.074 4.480 ( 1.840 -1.840 0.000) 2.602 4.591 ( -7.301 7.301 0.000) 10.326 6.371 ( 1.124 -1.124 0.000) 1.589 6.615 ( 1.904 -1.904 0.000) 2.693 6.625 ( 0.957 -0.957 0.000) 1.353 7.299 ( 3.611 -3.611 0.000) 5.107 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 13.118 25.186) 28.397 1.637 ( 0.000 15.568 25.279) 29.688 2.732 ( 0.000 18.255 44.381) 47.988 5.276 ( -0.000 -1.072 -15.500) 15.538 5.493 ( -0.000 -5.827 -5.002) 7.679 5.671 ( 0.000 7.257 -5.264) 8.965 6.259 ( 0.000 -1.688 2.437) 2.965 6.296 ( 0.000 0.604 3.305) 3.360 8.334 ( -0.000 -9.313 -5.319) 10.725 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -2.560 13.894 21.845) 26.016 2.145 ( -4.469 14.406 24.326) 28.622 3.503 ( -8.018 20.282 38.130) 43.927 5.073 ( -1.213 -0.631 -18.056) 18.108 5.352 ( -0.831 -8.225 -5.607) 9.989 5.673 ( 2.985 7.140 -6.088) 9.846 6.266 ( -1.003 -2.437 1.887) 3.242 6.337 ( 0.621 -0.238 3.860) 3.917 8.102 ( 5.059 -11.820 -7.323) 14.797 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( -3.164 12.864 18.675) 22.897 2.629 ( -3.238 10.988 23.276) 25.942 4.276 ( -12.451 20.057 29.336) 37.655 4.877 ( -3.426 1.008 -18.205) 18.552 5.188 ( -1.184 -9.447 -5.912) 11.207 5.623 ( 5.651 4.758 -5.502) 9.211 6.271 ( -1.509 -2.055 1.075) 2.767 6.364 ( 1.447 -1.133 4.096) 4.489 7.767 ( 9.580 -13.538 -9.188) 18.959 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( -1.589 10.450 15.999) 19.176 3.007 ( 1.112 6.318 20.086) 21.085 4.613 ( -5.104 1.922 -15.237) 16.184 4.970 ( -5.653 -4.059 -1.705) 7.165 5.143 ( -11.635 14.159 13.348) 22.672 5.536 ( 6.120 1.750 -3.006) 7.039 6.289 ( -2.194 -0.445 1.703) 2.813 6.374 ( 2.336 -1.438 4.079) 4.915 7.341 ( 14.159 -14.795 -10.417) 22.976 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 3.949 6.081 12.876) 14.777 3.196 ( 7.150 0.191 12.663) 14.543 4.516 ( -9.311 0.822 -15.036) 17.704 4.869 ( -4.169 -4.339 -6.175) 8.622 5.463 ( 5.144 1.414 0.728) 5.384 5.651 ( -11.897 9.333 6.225) 16.352 6.371 ( 1.977 0.159 2.959) 3.562 6.406 ( -5.203 4.177 7.758) 10.233 6.860 ( 17.734 -13.295 -7.655) 23.449 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 0.000 8.557 24.448) 25.902 2.242 ( 0.000 12.630 25.410) 28.375 3.780 ( 0.000 8.923 43.353) 44.262 4.833 ( -0.000 0.231 -21.356) 21.357 5.338 ( -0.000 -4.221 -8.085) 9.120 5.488 ( -0.000 7.816 -9.803) 12.537 6.337 ( 0.000 -3.461 3.899) 5.214 6.394 ( 0.000 0.618 4.769) 4.809 8.183 ( -0.000 -10.366 -7.662) 12.890 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -1.411 9.089 21.692) 23.561 2.725 ( -4.521 12.667 24.157) 27.649 4.389 ( -2.185 9.900 33.271) 34.781 4.596 ( -2.981 1.902 -18.712) 19.043 5.182 ( -0.037 -5.466 -8.694) 10.270 5.463 ( -0.279 8.333 -10.948) 13.761 6.335 ( -0.627 -4.808 3.593) 6.034 6.448 ( 1.794 0.258 5.148) 5.458 7.911 ( 5.216 -13.184 -9.156) 16.877 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -2.591 7.837 19.223) 20.921 3.173 ( -1.959 8.652 21.837) 23.570 4.337 ( -1.808 1.935 -20.448) 20.619 4.961 ( -2.303 -1.099 4.831) 5.464 5.063 ( -5.079 8.327 12.671) 15.990 5.438 ( -1.214 6.584 -8.960) 11.184 6.330 ( -1.658 -4.718 3.384) 6.038 6.478 ( 3.576 -0.058 5.212) 6.321 7.540 ( 9.710 -14.722 -10.261) 20.404 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( -1.132 5.030 16.904) 17.673 3.434 ( 5.775 1.042 13.772) 14.970 4.204 ( -7.156 4.274 -15.118) 17.264 4.804 ( 0.507 -4.038 -9.696) 10.515 5.419 ( -0.362 6.453 -2.060) 6.783 5.555 ( -8.781 7.521 13.458) 17.742 6.362 ( -3.832 -1.244 3.136) 5.105 6.492 ( 4.396 0.347 5.326) 6.915 7.112 ( 12.672 -14.178 -8.589) 20.866 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.375 ( 9.969 -5.096 0.840) 11.228 3.446 ( 8.292 -0.541 14.214) 16.465 4.245 ( -12.519 1.971 -6.474) 14.231 4.699 ( -2.367 3.966 -7.544) 8.846 5.471 ( -2.924 1.819 0.556) 3.488 5.727 ( 1.629 -5.238 2.050) 5.856 6.398 ( 0.455 -1.664 -3.844) 4.213 6.481 ( 7.358 0.364 0.045) 7.367 6.891 ( -0.334 1.443 9.015) 9.136 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 13.560 -8.573 -2.458) 16.230 3.363 ( 17.999 -8.044 6.406) 20.729 4.375 ( -18.147 -0.668 -2.874) 18.385 4.781 ( -4.265 11.000 -2.465) 12.052 5.385 ( 16.869 -12.610 -8.657) 22.771 5.590 ( -6.346 -7.259 4.305) 10.560 6.271 ( 2.300 -0.204 -4.521) 5.077 6.442 ( 6.504 2.682 2.163) 7.360 7.206 ( -9.935 12.198 10.571) 18.953 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 16.468 -11.208 -1.568) 19.981 3.028 ( 22.251 -13.121 0.552) 25.837 4.574 ( -15.582 -1.659 1.424) 15.734 4.789 ( 21.457 -16.175 -6.997) 27.767 4.985 ( -3.390 10.345 -2.715) 11.219 5.661 ( -9.492 -7.356 3.316) 12.459 6.236 ( 1.454 2.805 -1.682) 3.580 6.420 ( 6.080 2.605 1.139) 6.711 7.579 ( -10.122 13.731 5.336) 17.873 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 19.710 -13.160 -0.000) 23.700 2.583 ( 23.352 -15.410 -0.000) 27.979 4.129 ( 34.251 -20.258 -0.000) 39.793 4.833 ( -19.774 0.523 0.000) 19.780 5.169 ( -5.607 10.443 -0.000) 11.853 5.697 ( -8.971 -8.528 0.000) 12.378 6.246 ( 1.887 3.493 -0.000) 3.970 6.385 ( 5.197 1.639 -0.000) 5.449 7.885 ( -8.874 13.460 -0.000) 16.123 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.733 ( 0.000 5.238 22.281) 22.889 2.825 ( 0.000 11.962 23.614) 26.471 4.297 ( -0.000 0.913 -23.145) 23.163 4.759 ( 0.000 2.991 38.971) 39.086 5.113 ( -0.000 -2.298 -10.792) 11.034 5.222 ( -0.000 6.756 -12.347) 14.075 6.433 ( -0.000 -4.427 4.051) 6.001 6.509 ( 0.000 1.313 4.732) 4.910 7.962 ( -0.000 -9.924 -11.115) 14.900 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.056 ( -2.699 4.820 19.482) 20.250 3.267 ( -2.433 12.924 21.237) 24.979 4.050 ( -0.854 1.654 -21.336) 21.417 4.943 ( 2.182 -2.543 -11.078) 11.574 5.186 ( -4.280 7.930 -11.215) 14.386 5.235 ( -1.094 4.081 31.845) 32.124 6.421 ( -1.054 -5.961 3.439) 6.963 6.566 ( 2.545 1.507 4.542) 5.420 7.658 ( 4.797 -12.720 -12.257) 18.304 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( -5.279 2.574 16.051) 17.092 3.599 ( 4.638 6.328 10.404) 13.031 3.909 ( -5.905 6.114 -10.287) 13.344 4.739 ( 4.249 -1.874 -12.187) 13.042 5.237 ( -7.779 7.583 -7.107) 12.981 5.638 ( -1.302 4.201 23.656) 24.062 6.405 ( -2.251 -5.768 2.454) 6.661 6.590 ( 4.802 1.642 3.574) 6.207 7.279 ( 7.778 -13.425 -11.396) 19.251 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 4.202 -2.346 -4.123) 6.337 3.679 ( -0.410 1.198 14.121) 14.177 4.061 ( -5.313 4.851 2.355) 7.570 4.542 ( 3.036 3.483 -11.936) 12.799 5.369 ( -9.723 4.096 -0.901) 10.589 5.874 ( 3.060 -1.685 12.833) 13.300 6.380 ( -0.694 -4.130 -2.991) 5.146 6.560 ( 7.640 1.766 -0.139) 7.843 6.985 ( 2.297 -6.333 -1.318) 6.864 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( 8.582 -4.699 -3.523) 10.399 3.752 ( 14.710 -7.144 9.977) 19.156 4.145 ( -15.915 -1.751 -4.018) 16.507 4.562 ( -2.062 14.093 -3.035) 14.562 5.504 ( -7.292 -1.971 1.595) 7.720 5.772 ( 11.649 -14.215 1.475) 18.438 6.246 ( 2.418 -0.939 -5.264) 5.869 6.507 ( 7.443 3.605 0.894) 8.318 7.075 ( -8.191 6.456 4.582) 11.392 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 12.421 -7.915 -0.000) 14.728 3.450 ( 21.158 -12.439 -0.000) 24.544 4.344 ( -20.784 -0.497 0.000) 20.790 4.758 ( -3.794 14.282 -0.000) 14.777 5.273 ( 23.012 -17.194 -0.000) 28.726 5.648 ( -10.458 -7.817 0.000) 13.056 6.211 ( 1.567 2.238 -0.000) 2.732 6.469 ( 7.290 3.595 -0.000) 8.128 7.334 ( -10.521 11.843 -0.000) 15.841 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 0.000 2.153 18.569) 18.693 3.346 ( 0.000 11.801 19.949) 23.178 3.786 ( -0.000 1.373 -18.795) 18.845 4.839 ( -0.000 -0.042 -11.960) 11.960 4.916 ( -0.000 6.439 -13.080) 14.579 5.607 ( 0.000 -0.918 32.193) 32.206 6.518 ( -0.000 -4.877 2.966) 5.708 6.606 ( 0.000 1.957 3.225) 3.773 7.657 ( -0.000 -8.966 -14.404) 16.967 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( -4.321 0.177 11.537) 12.321 3.608 ( 1.398 3.091 -7.503) 8.234 3.735 ( -2.448 13.087 12.049) 17.957 4.666 ( 6.044 0.513 -11.576) 13.070 4.929 ( -9.442 8.881 -9.209) 15.901 5.930 ( 1.255 -1.347 25.513) 25.579 6.486 ( -1.034 -6.465 1.814) 6.794 6.644 ( 2.880 2.088 1.375) 3.814 7.344 ( 3.632 -11.145 -13.352) 17.768 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.460 ( 1.577 0.178 -5.269) 5.503 3.714 ( -10.528 -0.385 6.954) 12.623 4.046 ( 1.440 13.448 11.043) 17.460 4.437 ( 9.395 0.231 -12.083) 15.307 5.117 ( -14.430 9.113 -2.707) 17.280 6.135 ( 3.504 -2.826 17.369) 17.943 6.414 ( 0.741 -7.281 -3.143) 7.965 6.607 ( 5.774 1.606 -2.083) 6.345 7.056 ( 2.302 -8.671 -5.573) 10.561 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.388 ( 4.361 -1.439 -0.000) 4.592 3.912 ( -16.565 -1.295 0.000) 16.615 4.121 ( 16.199 -6.038 -0.000) 17.288 4.334 ( -0.892 16.572 -0.000) 16.596 5.364 ( -14.040 4.283 0.000) 14.679 6.122 ( 11.662 -13.412 0.000) 17.773 6.237 ( 1.738 -1.173 -0.000) 2.097 6.552 ( 6.258 3.160 -0.000) 7.010 6.989 ( -4.059 -1.005 0.000) 4.181 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( -0.000 0.776 -6.506) 6.552 3.584 ( -0.000 -0.023 8.432) 8.432 3.728 ( -0.000 11.434 10.531) 15.545 4.591 ( 0.000 2.585 -7.243) 7.691 4.643 ( -0.000 6.953 -8.213) 10.761 6.236 ( -0.000 -2.463 18.528) 18.691 6.567 ( -0.000 -5.049 1.079) 5.163 6.645 ( 0.000 1.146 -0.321) 1.190 7.327 ( 0.000 -7.599 -10.956) 13.333 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.424 ( 0.202 1.267 -0.000) 1.283 3.663 ( -6.424 -1.356 0.000) 6.566 3.949 ( 0.254 14.788 -0.000) 14.790 4.486 ( 10.423 1.558 -0.000) 10.539 4.805 ( -13.519 9.961 0.000) 16.792 6.323 ( 0.964 -2.592 0.000) 2.765 6.496 ( 1.434 -7.027 0.000) 7.172 6.625 ( 2.763 0.508 -0.000) 2.810 7.143 ( 2.076 -8.885 0.000) 9.124 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 0.000 7.890 18.065) 19.713 3.146 ( 0.000 13.641 23.629) 27.283 4.323 ( -0.000 1.149 -22.327) 22.357 4.920 ( 0.000 11.252 31.973) 33.895 5.009 ( -0.000 -7.023 -7.776) 10.478 5.428 ( -0.000 9.853 -12.777) 16.135 6.307 ( -0.000 -5.461 2.990) 6.226 6.525 ( 0.000 -0.591 6.075) 6.103 7.659 ( -0.000 -14.533 -10.644) 18.014 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.181 ( -2.859 5.445 14.334) 15.598 3.551 ( 3.250 10.245 20.946) 23.542 4.096 ( -2.221 2.154 -19.674) 19.916 4.828 ( 0.989 -7.812 -6.697) 10.337 5.374 ( -3.374 7.739 -0.727) 8.474 5.438 ( -0.474 12.333 13.344) 18.177 6.288 ( -1.864 -4.340 2.523) 5.355 6.576 ( 2.035 -1.195 6.443) 6.862 7.327 ( 4.845 -13.837 -11.381) 18.560 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( -4.422 2.433 9.702) 10.936 3.680 ( 10.885 1.221 3.472) 11.491 4.052 ( -4.584 4.467 -2.380) 6.829 4.664 ( -0.539 -4.866 -5.558) 7.407 5.374 ( -3.992 3.385 -7.956) 9.523 5.773 ( 2.510 6.079 13.340) 14.873 6.329 ( -4.885 0.016 1.426) 5.089 6.605 ( 3.287 -0.889 6.051) 6.944 6.994 ( 6.071 -8.099 -7.317) 12.490 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -0.000 2.797 14.282) 14.553 3.673 ( -0.000 14.079 20.331) 24.730 3.828 ( -0.000 2.025 -18.196) 18.309 4.812 ( 0.000 -2.946 -8.472) 8.970 5.115 ( 0.000 9.585 -12.768) 15.965 5.630 ( -0.000 3.897 27.221) 27.498 6.374 ( 0.000 -6.475 2.491) 6.937 6.651 ( 0.000 1.343 4.089) 4.304 7.375 ( 0.000 -13.856 -13.110) 19.075 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.458 ( -3.572 0.256 7.382) 8.205 3.663 ( 0.905 1.883 -10.098) 10.312 4.051 ( 1.099 11.495 16.108) 19.819 4.654 ( 5.059 -2.430 -7.714) 9.540 5.132 ( -7.992 7.278 -9.325) 14.276 5.946 ( 2.233 3.058 19.513) 19.877 6.337 ( -1.760 -4.989 1.269) 5.441 6.690 ( 2.849 1.600 2.154) 3.914 7.053 ( 2.156 -11.918 -10.626) 16.112 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.462 ( 4.243 -0.051 -3.958) 5.803 3.698 ( -10.646 -1.026 3.030) 11.116 4.215 ( 13.351 -1.121 7.891) 15.549 4.528 ( 0.026 7.168 -5.141) 8.821 5.230 ( -12.706 -0.114 -3.475) 13.173 6.051 ( 9.852 -4.669 9.674) 14.575 6.294 ( 0.963 -1.783 -4.528) 4.961 6.674 ( 5.689 3.582 0.162) 6.725 6.907 ( -5.689 -1.825 -0.391) 5.988 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 9.105 -2.269 -0.000) 9.384 3.875 ( -17.487 -1.832 0.000) 17.582 3.952 ( 20.612 -9.083 -0.000) 22.525 4.662 ( -4.113 10.268 -0.000) 11.061 5.323 ( -12.997 -6.691 0.000) 14.618 5.814 ( 19.084 -11.349 -0.000) 22.204 6.254 ( 1.822 3.022 -0.000) 3.529 6.644 ( 6.665 2.579 -0.000) 7.146 7.076 ( -11.319 9.298 -0.000) 14.649 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.473 ( -0.000 0.955 -3.280) 3.417 3.582 ( -0.000 -0.094 2.445) 2.447 4.064 ( -0.000 15.344 10.880) 18.809 4.645 ( -0.000 0.952 -4.533) 4.631 4.849 ( 0.000 9.349 -8.125) 12.386 6.181 ( -0.000 -1.516 17.259) 17.325 6.417 ( -0.000 -6.885 0.946) 6.949 6.681 ( 0.000 1.949 -2.378) 3.075 7.088 ( 0.000 -11.647 -8.524) 14.433 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 1.374 1.438 -0.000) 1.989 3.626 ( -6.536 -1.722 0.000) 6.759 4.317 ( -0.443 14.762 -0.000) 14.768 4.505 ( 14.845 -1.221 -0.000) 14.896 5.005 ( -14.469 5.560 0.000) 15.501 6.269 ( 0.760 -1.424 0.000) 1.614 6.319 ( 4.502 -7.097 0.000) 8.404 6.665 ( 2.587 3.388 -0.000) 4.263 6.922 ( -1.461 -8.708 0.000) 8.829 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.482 ( -0.000 -0.426 1.173) 1.248 3.590 ( -0.000 1.014 -4.563) 4.674 4.378 ( -0.000 9.869 13.369) 16.617 4.584 ( -0.000 -6.923 -2.003) 7.207 5.023 ( 0.000 4.103 -10.475) 11.250 6.194 ( -0.000 2.990 11.292) 11.681 6.286 ( -0.000 -3.325 0.753) 3.410 6.745 ( 0.000 2.808 0.142) 2.812 6.833 ( 0.000 -7.656 -6.243) 9.879 =================== 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 3/19773 10.0 4355.598 4355.598 4355.598 -0.000 -0.000 0.000 3/19773 20.0 1604.027 1604.027 1604.027 -0.000 -0.000 0.000 3/19773 30.0 330.811 330.811 330.811 -0.000 -0.000 0.000 3/19773 40.0 121.201 121.201 121.201 -0.000 -0.000 0.000 3/19773 50.0 66.253 66.253 66.253 -0.000 -0.000 0.000 3/19773 60.0 44.955 44.955 44.955 -0.000 -0.000 0.000 3/19773 70.0 34.346 34.346 34.346 -0.000 -0.000 0.000 3/19773 80.0 28.099 28.099 28.099 -0.000 -0.000 0.000 3/19773 90.0 23.975 23.975 23.975 -0.000 -0.000 0.000 3/19773 100.0 21.025 21.025 21.025 -0.000 -0.000 0.000 3/19773 110.0 18.792 18.792 18.792 -0.000 -0.000 0.000 3/19773 120.0 17.029 17.029 17.029 -0.000 -0.000 0.000 3/19773 130.0 15.594 15.594 15.594 -0.000 -0.000 0.000 3/19773 140.0 14.398 14.398 14.398 -0.000 -0.000 0.000 3/19773 150.0 13.383 13.383 13.383 -0.000 -0.000 0.000 3/19773 160.0 12.509 12.509 12.509 -0.000 -0.000 0.000 3/19773 170.0 11.746 11.746 11.746 -0.000 -0.000 0.000 3/19773 180.0 11.075 11.075 11.075 -0.000 -0.000 0.000 3/19773 190.0 10.478 10.478 10.478 -0.000 -0.000 0.000 3/19773 200.0 9.944 9.944 9.944 -0.000 -0.000 0.000 3/19773 210.0 9.463 9.463 9.463 -0.000 -0.000 0.000 3/19773 220.0 9.027 9.027 9.027 -0.000 -0.000 0.000 3/19773 230.0 8.630 8.630 8.630 -0.000 -0.000 0.000 3/19773 240.0 8.267 8.267 8.267 -0.000 -0.000 0.000 3/19773 250.0 7.934 7.934 7.934 -0.000 -0.000 0.000 3/19773 260.0 7.627 7.627 7.627 -0.000 -0.000 0.000 3/19773 270.0 7.343 7.343 7.343 -0.000 -0.000 0.000 3/19773 280.0 7.080 7.080 7.080 -0.000 -0.000 0.000 3/19773 290.0 6.835 6.835 6.835 -0.000 -0.000 0.000 3/19773 300.0 6.606 6.606 6.606 -0.000 -0.000 0.000 3/19773 310.0 6.393 6.393 6.393 -0.000 -0.000 0.000 3/19773 320.0 6.192 6.192 6.192 -0.000 -0.000 0.000 3/19773 330.0 6.005 6.005 6.005 -0.000 -0.000 0.000 3/19773 340.0 5.828 5.828 5.828 -0.000 -0.000 0.000 3/19773 350.0 5.661 5.661 5.661 -0.000 -0.000 0.000 3/19773 360.0 5.504 5.504 5.504 -0.000 -0.000 0.000 3/19773 370.0 5.355 5.355 5.355 -0.000 -0.000 0.000 3/19773 380.0 5.214 5.214 5.214 -0.000 -0.000 0.000 3/19773 390.0 5.080 5.080 5.080 -0.000 -0.000 0.000 3/19773 400.0 4.953 4.953 4.953 -0.000 -0.000 0.000 3/19773 410.0 4.833 4.833 4.833 -0.000 -0.000 0.000 3/19773 420.0 4.718 4.718 4.718 -0.000 -0.000 0.000 3/19773 430.0 4.608 4.608 4.608 -0.000 -0.000 0.000 3/19773 440.0 4.503 4.503 4.503 -0.000 -0.000 0.000 3/19773 450.0 4.403 4.403 4.403 -0.000 -0.000 0.000 3/19773 460.0 4.308 4.308 4.308 -0.000 -0.000 0.000 3/19773 470.0 4.216 4.216 4.216 -0.000 -0.000 0.000 3/19773 480.0 4.129 4.129 4.129 -0.000 -0.000 0.000 3/19773 490.0 4.044 4.044 4.044 -0.000 -0.000 0.000 3/19773 500.0 3.964 3.964 3.964 -0.000 -0.000 0.000 3/19773 510.0 3.886 3.886 3.886 -0.000 -0.000 0.000 3/19773 520.0 3.811 3.811 3.811 -0.000 -0.000 0.000 3/19773 530.0 3.739 3.739 3.739 -0.000 -0.000 0.000 3/19773 540.0 3.670 3.670 3.670 -0.000 -0.000 0.000 3/19773 550.0 3.604 3.604 3.604 -0.000 -0.000 0.000 3/19773 560.0 3.539 3.539 3.539 -0.000 -0.000 0.000 3/19773 570.0 3.477 3.477 3.477 -0.000 -0.000 0.000 3/19773 580.0 3.418 3.418 3.418 -0.000 -0.000 0.000 3/19773 590.0 3.360 3.360 3.360 -0.000 -0.000 0.000 3/19773 600.0 3.304 3.304 3.304 -0.000 -0.000 0.000 3/19773 610.0 3.250 3.250 3.250 -0.000 -0.000 0.000 3/19773 620.0 3.197 3.197 3.197 -0.000 -0.000 0.000 3/19773 630.0 3.147 3.147 3.147 -0.000 -0.000 0.000 3/19773 640.0 3.098 3.098 3.098 -0.000 -0.000 0.000 3/19773 650.0 3.050 3.050 3.050 -0.000 -0.000 0.000 3/19773 660.0 3.004 3.004 3.004 -0.000 -0.000 0.000 3/19773 670.0 2.959 2.959 2.959 -0.000 -0.000 0.000 3/19773 680.0 2.916 2.916 2.916 -0.000 -0.000 0.000 3/19773 690.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/19773 700.0 2.832 2.832 2.832 -0.000 -0.000 0.000 3/19773 710.0 2.793 2.793 2.793 -0.000 -0.000 0.000 3/19773 720.0 2.754 2.754 2.754 -0.000 -0.000 0.000 3/19773 730.0 2.716 2.716 2.716 -0.000 -0.000 0.000 3/19773 740.0 2.680 2.680 2.680 -0.000 -0.000 0.000 3/19773 750.0 2.644 2.644 2.644 -0.000 -0.000 0.000 3/19773 760.0 2.609 2.609 2.609 -0.000 -0.000 0.000 3/19773 770.0 2.575 2.575 2.575 -0.000 -0.000 0.000 3/19773 780.0 2.542 2.542 2.542 -0.000 -0.000 0.000 3/19773 790.0 2.510 2.510 2.510 -0.000 -0.000 0.000 3/19773 800.0 2.479 2.479 2.479 -0.000 -0.000 0.000 3/19773 810.0 2.448 2.448 2.448 -0.000 -0.000 0.000 3/19773 820.0 2.419 2.419 2.419 -0.000 -0.000 0.000 3/19773 830.0 2.389 2.389 2.389 -0.000 -0.000 0.000 3/19773 840.0 2.361 2.361 2.361 -0.000 -0.000 0.000 3/19773 850.0 2.333 2.333 2.333 -0.000 -0.000 0.000 3/19773 860.0 2.306 2.306 2.306 -0.000 -0.000 0.000 3/19773 870.0 2.280 2.280 2.280 -0.000 -0.000 0.000 3/19773 880.0 2.254 2.254 2.254 -0.000 -0.000 0.000 3/19773 890.0 2.229 2.229 2.229 -0.000 -0.000 0.000 3/19773 900.0 2.204 2.204 2.204 -0.000 -0.000 0.000 3/19773 910.0 2.180 2.180 2.180 -0.000 -0.000 0.000 3/19773 920.0 2.156 2.156 2.156 -0.000 -0.000 0.000 3/19773 930.0 2.133 2.133 2.133 -0.000 -0.000 0.000 3/19773 940.0 2.110 2.110 2.110 -0.000 -0.000 0.000 3/19773 950.0 2.088 2.088 2.088 -0.000 -0.000 0.000 3/19773 960.0 2.066 2.066 2.066 -0.000 -0.000 0.000 3/19773 970.0 2.045 2.045 2.045 -0.000 -0.000 0.000 3/19773 980.0 2.024 2.024 2.024 -0.000 -0.000 0.000 3/19773 990.0 2.004 2.004 2.004 -0.000 -0.000 0.000 3/19773 1000.0 1.984 1.984 1.984 -0.000 -0.000 0.000 3/19773 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:36:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|