----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:41:33]------------------------- 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 3.209044230000000 3.209044230000000 b 3.209044230000000 0.000000000000000 3.209044230000000 c 3.209044230000000 3.209044230000000 0.000000000000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.418088460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418088460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.418088460000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 *5 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 2 6 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 3 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 2 8 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 3 9 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 2 10 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 3 11 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 2 12 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.836176920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836176920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836176920000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 *33 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 2 34 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 2 35 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 2 36 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 2 37 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 2 38 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 2 39 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 2 40 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 2 41 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 3 42 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 3 43 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 3 44 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 3 45 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 3 46 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 3 47 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 3 48 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 3 49 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 2 50 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 2 51 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 2 52 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 2 53 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 2 54 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 2 55 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 2 56 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 2 57 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 3 58 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 3 59 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 3 60 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 3 61 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 3 62 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 3 63 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 3 64 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 3 65 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 2 66 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 2 67 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 2 68 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 2 69 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 2 70 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 2 71 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 2 72 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 2 73 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 3 74 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 3 75 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 3 76 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 3 77 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 3 78 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 3 79 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 3 80 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 3 81 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 2 82 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 2 83 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 2 84 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 2 85 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 2 86 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 2 87 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 2 88 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 2 89 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 3 90 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 3 91 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 3 92 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 3 93 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 3 94 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 3 95 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 3 96 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 -------------------------- Born effective charges -------------------------- 1 O -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 2 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 3 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 ---------------------------------------------------------------------------- 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: 54 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 (xx) 0.00000000 (xx) 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: 54 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 18:41:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:38]------------------------- 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 3.209044230000000 3.209044230000000 b 3.209044230000000 0.000000000000000 3.209044230000000 c 3.209044230000000 3.209044230000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.836176920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836176920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836176920000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 33 34 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 33 35 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 33 36 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 33 37 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 33 38 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 33 39 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 33 40 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 33 41 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 41 42 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 41 43 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 41 44 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 41 45 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 41 46 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 41 47 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 41 48 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 41 49 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 33 50 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 33 51 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 33 52 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 33 53 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 33 54 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 33 55 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 33 56 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 33 57 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 41 58 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 41 59 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 41 60 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 41 61 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 41 62 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 41 63 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 41 64 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 41 65 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 33 66 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 33 67 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 33 68 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 33 69 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 33 70 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 33 71 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 33 72 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 33 73 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 41 74 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 41 75 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 41 76 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 41 77 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 41 78 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 41 79 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 41 80 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 41 81 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 33 82 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 33 83 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 33 84 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 33 85 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 33 86 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 33 87 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 33 88 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 33 89 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 41 90 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 41 91 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 41 92 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 41 93 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 41 94 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 41 95 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 41 96 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 -------------------------- Born effective charges -------------------------- 1 O -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 2 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 3 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 ---------------------------------------------------------------------------- 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[ 33, 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 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 18:41:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:41:40]------------------------- 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 3.209044230000000 3.209044230000000 b 3.209044230000000 0.000000000000000 3.209044230000000 c 3.209044230000000 3.209044230000000 0.000000000000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.836176920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836176920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836176920000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 4 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 7 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 1 10 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 1 11 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 1 12 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 1 13 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 1 14 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 1 15 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 1 16 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 1 17 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 1 18 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 1 19 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 1 20 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 1 21 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 1 23 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 1 24 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 1 25 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 1 26 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 1 27 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 1 28 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 1 29 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 1 30 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 1 31 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 1 32 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 1 33 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 33 34 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 33 35 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 33 36 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 33 37 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 33 38 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 33 39 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 33 40 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 33 41 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 41 42 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 41 43 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 41 44 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 41 45 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 41 46 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 41 47 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 41 48 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 41 49 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 33 50 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 33 51 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 33 52 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 33 53 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 33 54 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 33 55 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 33 56 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 33 57 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 41 58 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 41 59 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 41 60 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 41 61 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 41 62 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 41 63 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 41 64 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 41 65 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 33 66 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 33 67 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 33 68 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 33 69 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 33 70 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 33 71 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 33 72 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 33 73 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 41 74 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 41 75 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 41 76 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 41 77 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 41 78 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 41 79 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 41 80 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 41 81 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 33 82 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 33 83 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 33 84 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 33 85 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 33 86 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 33 87 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 33 88 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 33 89 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 41 90 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 41 91 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 41 92 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 41 93 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 41 94 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 41 95 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 41 96 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 41 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 0.0000000 0.0000000 0.0000000 3.2298157 -------------------------- Born effective charges -------------------------- 1 O -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 0.0000000 0.0000000 0.0000000 -1.9920589 2 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 3 K 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 0.0000000 0.0000000 0.0000000 0.9960295 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) 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: 1.03, Number of G-points: 307, Lambda: 0.19 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: 3.36e-05 1.64e-04 1.64e-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 4.725 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.281 ( 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: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -16.933 16.933 16.933) 29.328 0.612 ( -16.933 16.933 16.933) 29.328 0.889 ( -24.554 24.554 24.554) 42.529 4.707 ( 1.059 -1.059 -1.059) 1.834 4.707 ( 1.059 -1.059 -1.059) 1.834 4.733 ( -0.384 0.384 0.384) 0.664 6.269 ( 0.688 -0.688 -0.688) 1.192 6.269 ( 0.688 -0.688 -0.688) 1.192 10.031 ( 2.037 -2.037 -2.037) 3.528 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -16.451 16.451 16.451) 28.493 1.214 ( -16.451 16.451 16.451) 28.493 1.759 ( -23.735 23.735 23.735) 41.111 4.649 ( 2.164 -2.164 -2.164) 3.748 4.649 ( 2.164 -2.164 -2.164) 3.748 4.752 ( -0.669 0.669 0.669) 1.159 6.231 ( 1.411 -1.411 -1.411) 2.445 6.231 ( 1.411 -1.411 -1.411) 2.445 9.916 ( 4.462 -4.462 -4.462) 7.729 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -15.578 15.578 15.578) 26.982 1.791 ( -15.578 15.578 15.578) 26.982 2.587 ( -22.146 22.146 22.146) 38.358 4.550 ( 3.371 -3.371 -3.371) 5.839 4.550 ( 3.371 -3.371 -3.371) 5.839 4.779 ( -0.824 0.824 0.824) 1.428 6.168 ( 2.088 -2.088 -2.088) 3.616 6.168 ( 2.088 -2.088 -2.088) 3.616 9.707 ( 7.134 -7.134 -7.134) 12.356 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -14.191 14.191 14.191) 24.580 2.328 ( -14.191 14.191 14.191) 24.580 3.335 ( -19.155 19.155 19.155) 33.177 4.405 ( 4.693 -4.693 -4.693) 8.128 4.405 ( 4.693 -4.693 -4.693) 8.128 4.811 ( -0.951 0.951 0.951) 1.647 6.085 ( 2.419 -2.419 -2.419) 4.190 6.085 ( 2.419 -2.419 -2.419) 4.190 9.412 ( 9.058 -9.058 -9.058) 15.690 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -11.793 11.793 11.793) 20.425 2.800 ( -11.793 11.793 11.793) 20.425 3.932 ( -13.479 13.479 13.479) 23.346 4.215 ( 5.706 -5.706 -5.706) 9.883 4.215 ( 5.706 -5.706 -5.706) 9.883 4.850 ( -1.257 1.257 1.257) 2.178 6.003 ( 2.010 -2.010 -2.010) 3.481 6.003 ( 2.010 -2.010 -2.010) 3.481 9.086 ( 8.437 -8.437 -8.437) 14.613 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -5.857 5.857 5.857) 10.145 3.136 ( -5.857 5.857 5.857) 10.145 4.027 ( 3.756 -3.756 -3.756) 6.506 4.027 ( 3.756 -3.756 -3.756) 6.506 4.264 ( -4.670 4.670 4.670) 8.089 4.896 ( -0.986 0.986 0.986) 1.707 5.951 ( 0.787 -0.787 -0.787) 1.363 5.951 ( 0.787 -0.787 -0.787) 1.363 8.856 ( 3.643 -3.643 -3.643) 6.309 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.000 0.000 19.213) 19.213 0.463 ( -0.000 0.000 19.213) 19.213 1.274 ( -0.000 0.000 52.704) 52.704 4.615 ( 0.000 -0.000 -9.189) 9.189 4.756 ( -0.000 0.000 2.458) 2.458 4.756 ( -0.000 0.000 2.458) 2.458 6.251 ( 0.000 -0.000 -2.436) 2.436 6.251 ( 0.000 -0.000 -2.436) 2.436 10.041 ( 0.000 -0.000 -2.270) 2.270 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -14.525 14.525 14.409) 25.092 0.986 ( -19.915 19.915 14.324) 31.598 1.948 ( -4.292 4.292 49.605) 49.975 4.491 ( -1.100 1.100 -13.638) 13.726 4.764 ( 2.272 -2.272 3.303) 4.608 4.792 ( 0.094 -0.094 3.573) 3.575 6.213 ( 0.291 -0.291 -3.355) 3.380 6.226 ( -0.402 0.402 -3.137) 3.188 9.960 ( 3.475 -3.475 -4.084) 6.390 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -17.254 17.254 10.812) 26.689 1.645 ( -20.164 20.164 14.072) 31.800 2.646 ( -7.009 7.009 43.615) 44.727 4.341 ( -2.008 2.008 -17.704) 17.931 4.724 ( 4.567 -4.567 3.635) 7.411 4.835 ( 0.591 -0.591 4.837) 4.909 6.158 ( 0.712 -0.712 -3.791) 3.923 6.190 ( 0.584 -0.584 -2.524) 2.656 9.776 ( 6.222 -6.222 -7.171) 11.351 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -17.479 17.479 8.388) 26.104 2.271 ( -16.884 16.884 15.810) 28.638 3.309 ( -8.404 8.404 34.800) 36.773 4.167 ( -2.813 2.813 -20.365) 20.750 4.629 ( 6.890 -6.890 3.223) 10.264 4.876 ( 1.371 -1.371 5.749) 6.067 6.089 ( 1.253 -1.253 -3.645) 4.053 6.143 ( 1.794 -1.794 -0.019) 2.538 9.494 ( 8.266 -8.266 -10.567) 15.758 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -16.466 16.466 6.486) 24.173 2.821 ( -12.206 12.206 16.971) 24.207 3.767 ( -5.137 5.137 -0.012) 7.265 4.083 ( -6.068 6.068 2.564) 8.957 4.468 ( 9.118 -9.118 1.858) 13.029 4.898 ( 2.297 -2.297 4.826) 5.817 6.015 ( 1.487 -1.487 -2.818) 3.516 6.116 ( 3.022 -3.022 5.583) 7.031 9.149 ( 8.146 -8.146 -12.762) 17.192 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -13.733 13.733 5.006) 20.056 3.211 ( -3.158 3.158 11.188) 12.046 3.676 ( -7.527 7.527 -21.595) 24.076 4.240 ( 10.354 -10.354 -0.424) 14.649 4.416 ( -3.498 3.498 19.716) 20.328 4.869 ( 2.447 -2.447 -0.499) 3.496 5.959 ( 0.948 -0.948 -1.384) 1.927 6.134 ( 5.033 -5.033 13.023) 14.841 8.845 ( 3.739 -3.739 -11.609) 12.756 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( 5.219 -5.219 -15.996) 17.617 3.196 ( -5.207 5.207 3.949) 8.356 3.807 ( -10.726 10.726 -1.200) 15.217 4.000 ( 6.116 -6.116 -3.087) 9.184 4.586 ( 9.184 -9.184 13.881) 19.010 4.818 ( -2.907 2.907 -3.124) 5.164 5.943 ( -0.313 0.313 0.200) 0.486 6.160 ( 7.682 -7.682 15.647) 19.049 8.745 ( -4.572 4.572 -5.619) 8.567 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 6.952 -6.952 -22.903) 24.924 3.141 ( 12.078 -12.078 1.299) 17.130 3.971 ( -0.577 0.577 -2.505) 2.635 3.973 ( -6.911 6.911 -3.419) 10.354 4.400 ( 7.891 -7.891 1.165) 11.220 4.894 ( 0.623 -0.623 6.819) 6.876 5.978 ( -1.739 1.739 1.370) 2.816 6.145 ( 6.911 -6.911 12.062) 15.524 8.918 ( -10.933 10.933 1.496) 15.533 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 8.764 -8.764 -24.862) 27.780 2.753 ( 18.779 -18.779 -1.164) 26.583 3.642 ( 18.743 -18.743 -8.395) 27.804 4.151 ( -9.596 9.596 -2.732) 13.842 4.408 ( -4.250 4.250 0.971) 6.088 4.927 ( 4.003 -4.003 8.225) 9.985 6.053 ( -2.653 2.653 1.838) 4.178 6.137 ( 3.200 -3.200 7.108) 8.427 9.246 ( -12.163 12.163 4.847) 17.871 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 10.597 -10.597 -24.873) 29.039 2.250 ( 21.167 -21.167 -2.143) 30.012 3.005 ( 24.980 -24.980 -8.273) 36.282 4.339 ( -8.329 8.329 -2.148) 11.974 4.523 ( -4.520 4.520 -0.241) 6.397 4.908 ( 4.846 -4.846 6.675) 9.567 6.140 ( -2.691 2.691 1.652) 4.150 6.158 ( 0.239 -0.239 2.981) 3.001 9.577 ( -10.129 10.129 4.631) 15.055 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 12.599 -12.599 -20.827) 27.409 1.699 ( 22.568 -22.568 -1.978) 31.977 2.277 ( 28.521 -28.521 -5.403) 40.695 4.496 ( -6.449 6.449 -1.215) 9.201 4.613 ( -3.386 3.386 -0.621) 4.828 4.861 ( 4.213 -4.213 3.726) 7.027 6.192 ( -1.289 1.289 0.428) 1.872 6.214 ( -2.030 2.030 0.998) 3.040 9.828 ( -7.011 7.011 2.683) 10.271 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 14.398 -14.398 -0.000) 20.362 1.132 ( 23.379 -23.379 -0.000) 33.063 1.527 ( 30.817 -30.817 -0.000) 43.581 4.619 ( -4.397 4.397 0.000) 6.218 4.674 ( -2.172 2.172 0.000) 3.071 4.797 ( 2.955 -2.955 -0.000) 4.179 6.230 ( -1.723 1.723 0.000) 2.437 6.258 ( -1.140 1.140 0.000) 1.612 9.976 ( -4.099 4.099 0.000) 5.796 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.000 0.000 18.589) 18.589 0.918 ( -0.000 0.000 18.589) 18.589 2.516 ( -0.000 0.000 50.669) 50.669 4.287 ( 0.000 -0.000 -18.051) 18.051 4.834 ( -0.000 0.000 3.800) 3.800 4.834 ( -0.000 0.000 3.800) 3.800 6.170 ( 0.000 -0.000 -4.202) 4.202 6.170 ( 0.000 -0.000 -4.202) 4.202 9.955 ( 0.000 -0.000 -4.986) 4.986 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -9.622 9.622 15.947) 20.963 1.351 ( -16.081 16.081 15.696) 27.633 3.125 ( -1.059 1.059 48.001) 48.024 4.061 ( -1.220 1.220 -22.120) 22.187 4.852 ( 2.350 -2.350 3.729) 4.995 4.890 ( -0.590 0.590 4.306) 4.386 6.116 ( 0.083 -0.083 -4.488) 4.490 6.134 ( -1.217 1.217 -4.265) 4.599 9.828 ( 4.586 -4.586 -7.018) 9.555 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -13.349 13.349 12.580) 22.686 1.971 ( -20.085 20.085 13.058) 31.262 3.682 ( 0.173 -0.173 34.123) 34.123 3.835 ( -3.509 3.509 -16.633) 17.358 4.807 ( 4.814 -4.814 2.938) 7.415 4.962 ( -0.365 0.365 5.573) 5.596 6.060 ( 0.291 -0.291 -4.132) 4.153 6.129 ( -1.854 1.854 -2.148) 3.390 9.570 ( 8.251 -8.251 -10.070) 15.413 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -14.453 14.453 9.876) 22.700 2.591 ( -19.146 19.146 10.890) 29.184 3.530 ( -1.739 1.739 -26.773) 26.886 4.222 ( -1.576 1.576 34.686) 34.757 4.687 ( 7.430 -7.430 1.323) 10.591 5.025 ( 1.591 -1.591 6.395) 6.780 6.005 ( 0.603 -0.603 -3.142) 3.255 6.190 ( -2.645 2.645 4.100) 5.550 9.205 ( 10.006 -10.006 -13.471) 19.538 ======================= Grid point 32 (24/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -14.079 14.079 7.829) 21.395 3.128 ( -14.855 14.855 8.380) 22.618 3.237 ( -2.888 2.888 -29.270) 29.554 4.480 ( 10.007 -10.007 -0.972) 14.186 4.620 ( -0.443 0.443 27.162) 27.169 5.017 ( 5.256 -5.256 5.383) 9.178 5.960 ( 0.611 -0.611 -1.693) 1.901 6.360 ( -1.939 1.939 14.085) 14.349 8.803 ( 7.623 -7.623 -16.007) 19.299 ======================= Grid point 33 (25/84) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 0.199 -0.199 -28.520) 28.521 3.035 ( -11.989 11.989 6.547) 18.175 3.563 ( -13.110 13.110 4.790) 19.149 4.190 ( 11.580 -11.580 -3.577) 16.763 4.821 ( 4.775 -4.775 2.972) 7.377 4.967 ( 5.491 -5.491 19.691) 21.167 5.940 ( -0.001 0.001 -0.248) 0.248 6.555 ( 4.716 -4.716 20.160) 21.235 8.530 ( -1.982 1.982 -14.714) 14.978 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 2.592 -2.592 -26.692) 26.942 3.322 ( -3.048 3.048 6.475) 7.779 3.879 ( -8.879 8.879 3.678) 13.084 3.884 ( 6.478 -6.478 -6.365) 11.155 4.579 ( 11.156 -11.156 -4.989) 16.547 5.110 ( 4.239 -4.239 17.709) 18.696 5.956 ( -1.128 1.128 0.712) 1.746 6.561 ( 12.324 -12.324 15.851) 23.559 8.593 ( -13.400 13.400 -6.712) 20.104 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 5.984 -5.984 -22.177) 23.737 3.185 ( 16.477 -16.477 1.936) 23.382 3.886 ( -9.331 9.331 -3.332) 13.611 3.986 ( 9.963 -9.963 2.833) 14.371 4.291 ( 0.106 -0.106 -6.482) 6.484 5.163 ( 5.652 -5.652 11.086) 13.667 6.009 ( -2.309 2.309 1.004) 3.416 6.410 ( 11.167 -11.167 8.646) 18.004 8.932 ( -16.504 16.504 -0.090) 23.340 ======================= Grid point 36 (28/84) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 9.977 -9.977 -14.070) 19.926 2.737 ( 20.432 -20.432 -0.252) 28.897 3.527 ( 23.157 -23.157 -1.917) 32.805 4.101 ( -9.835 9.835 -1.195) 13.960 4.382 ( -6.428 6.428 -1.228) 9.173 5.114 ( 6.175 -6.175 4.980) 10.052 6.084 ( -2.979 2.979 0.709) 4.272 6.271 ( 6.112 -6.112 3.183) 9.211 9.320 ( -14.376 14.376 1.440) 20.382 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 13.295 -13.295 -0.000) 18.802 2.224 ( 21.953 -21.953 -0.000) 31.046 2.912 ( 26.590 -26.590 -0.000) 37.604 4.312 ( -8.283 8.283 0.000) 11.714 4.510 ( -4.806 4.806 0.000) 6.797 5.002 ( 5.464 -5.464 -0.000) 7.728 6.160 ( -2.836 2.836 0.000) 4.010 6.197 ( 1.626 -1.626 -0.000) 2.299 9.632 ( -10.684 10.684 0.000) 15.109 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -0.000 0.000 17.252) 17.252 1.349 ( -0.000 0.000 17.252) 17.252 3.690 ( -0.000 0.000 46.948) 46.948 3.758 ( 0.000 -0.000 -25.883) 25.883 4.923 ( -0.000 0.000 3.221) 3.221 4.923 ( -0.000 0.000 3.221) 3.221 6.061 ( 0.000 -0.000 -4.556) 4.556 6.061 ( 0.000 -0.000 -4.556) 4.556 9.797 ( 0.000 -0.000 -8.224) 8.224 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -6.895 6.895 15.107) 17.980 1.719 ( -13.182 13.182 14.589) 23.672 3.443 ( -1.218 1.218 -28.938) 28.989 4.228 ( 0.635 -0.635 43.538) 43.547 4.926 ( 2.482 -2.482 2.090) 4.086 4.984 ( -2.036 2.036 3.276) 4.361 6.011 ( -0.123 0.123 -3.950) 3.954 6.036 ( -2.175 2.175 -3.645) 4.770 9.621 ( 5.468 -5.468 -10.220) 12.816 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -10.597 10.597 12.141) 19.287 2.256 ( -17.951 17.951 10.348) 27.414 3.126 ( -2.266 2.266 -30.845) 31.011 4.688 ( 2.124 -2.124 38.203) 38.321 4.850 ( 5.185 -5.185 0.425) 7.345 5.092 ( -2.249 2.249 5.087) 5.999 5.973 ( -0.100 0.100 -2.845) 2.849 6.098 ( -5.712 5.712 -0.400) 8.088 9.296 ( 10.011 -10.011 -12.661) 18.993 ======================= Grid point 45 (33/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -12.264 12.264 9.433) 19.744 2.761 ( -12.554 12.554 -9.085) 19.944 2.842 ( -8.236 8.236 -16.295) 20.030 4.684 ( 8.119 -8.119 -1.477) 11.576 5.021 ( 4.299 -4.299 27.402) 28.068 5.187 ( 1.258 -1.258 9.862) 10.021 5.947 ( 0.033 -0.033 -1.541) 1.542 6.332 ( -10.608 10.608 7.240) 16.657 8.855 ( 12.188 -12.188 -15.362) 23.089 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( -2.711 2.711 -29.148) 29.399 2.818 ( -12.602 12.602 7.185) 19.216 3.251 ( -15.992 15.992 2.298) 22.733 4.426 ( 11.028 -11.028 -3.129) 15.906 5.050 ( 7.767 -7.767 5.395) 12.238 5.339 ( 4.491 -4.491 22.929) 23.793 5.936 ( -0.044 0.044 -0.408) 0.413 6.743 ( -9.711 9.711 16.957) 21.821 8.386 ( 8.503 -8.503 -18.553) 22.109 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -1.217 1.217 -23.483) 23.546 3.189 ( -11.778 11.778 5.642) 17.586 3.624 ( -13.741 13.741 0.702) 19.445 4.087 ( 13.341 -13.341 -4.329) 19.357 4.846 ( 11.971 -11.971 0.877) 16.953 5.452 ( 6.194 -6.194 16.683) 18.844 5.942 ( -0.574 0.574 0.256) 0.852 7.039 ( 7.638 -7.638 19.360) 22.169 8.147 ( -10.289 10.289 -16.731) 22.174 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 1.739 -1.739 -13.525) 13.747 3.495 ( -4.095 4.095 7.475) 9.456 3.711 ( 8.874 -8.874 -7.530) 14.636 3.932 ( -11.230 11.230 0.847) 15.905 4.504 ( 16.195 -16.195 -1.350) 22.943 5.438 ( 7.158 -7.158 7.840) 12.804 5.970 ( -1.512 1.512 0.366) 2.169 6.848 ( 17.065 -17.065 6.836) 25.083 8.456 ( -21.149 21.149 -3.704) 30.137 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 6.007 -6.007 -0.000) 8.495 3.212 ( 19.010 -19.010 -0.000) 26.884 3.841 ( -11.175 11.175 0.000) 15.805 4.047 ( 20.496 -20.496 -0.000) 28.985 4.186 ( -9.089 9.089 0.000) 12.854 5.309 ( 7.173 -7.173 -0.000) 10.144 6.021 ( -2.484 2.484 0.000) 3.513 6.519 ( 12.657 -12.657 -0.000) 17.900 8.928 ( -18.732 18.732 0.000) 26.491 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.000 0.000 14.718) 14.718 1.735 ( -0.000 0.000 14.718) 14.718 3.067 ( 0.000 -0.000 -31.151) 31.151 4.748 ( -0.000 0.000 40.830) 40.830 4.973 ( -0.000 0.000 0.803) 0.803 4.973 ( -0.000 0.000 0.803) 0.803 5.966 ( 0.000 -0.000 -3.117) 3.117 5.966 ( 0.000 -0.000 -3.117) 3.117 9.562 ( 0.000 -0.000 -11.284) 11.284 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -5.462 5.462 12.297) 14.522 2.034 ( -10.556 10.556 11.342) 18.749 2.704 ( -1.363 1.363 -31.753) 31.812 4.943 ( 2.660 -2.660 -0.612) 3.812 5.038 ( -4.618 4.618 1.220) 6.644 5.188 ( 1.853 -1.853 35.829) 35.925 5.938 ( -0.245 0.245 -2.006) 2.035 5.969 ( -3.061 3.061 -1.797) 4.687 9.346 ( 6.096 -6.096 -12.384) 15.089 ======================= Grid point 58 (40/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -9.084 9.084 9.228) 15.817 2.359 ( -3.887 3.887 -24.948) 25.547 2.476 ( -13.678 13.678 1.316) 19.389 4.830 ( 5.605 -5.605 -1.774) 8.123 5.191 ( -4.055 4.055 3.580) 6.760 5.512 ( 3.397 -3.397 28.987) 29.382 5.928 ( -0.320 0.320 -1.005) 1.102 6.107 ( -9.936 9.936 0.937) 14.082 8.981 ( 11.464 -11.464 -12.955) 20.752 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -3.267 3.267 -24.194) 24.631 2.612 ( -11.186 11.186 6.139) 16.969 2.887 ( -15.898 15.898 2.006) 22.573 4.633 ( 8.769 -8.769 -2.305) 12.614 5.244 ( 3.365 -3.365 3.107) 5.683 5.721 ( 4.669 -4.669 20.966) 21.981 5.927 ( -0.270 0.270 -0.304) 0.488 6.503 ( -19.332 19.332 6.306) 28.057 8.501 ( 15.247 -15.247 -12.970) 25.163 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -3.043 3.043 -13.910) 14.560 2.949 ( -12.188 12.188 3.140) 17.521 3.274 ( -15.357 15.357 0.202) 21.718 4.359 ( 11.889 -11.889 -1.858) 16.915 5.119 ( 8.920 -8.920 1.303) 12.682 5.774 ( 6.533 -6.533 10.438) 13.939 5.933 ( -0.336 0.336 0.032) 0.477 7.128 ( -21.427 21.427 13.040) 32.989 7.960 ( 15.580 -15.580 -14.314) 26.275 ======================= Grid point 61 (43/84) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -1.428 1.428 0.000) 2.020 3.266 ( -12.472 12.472 0.000) 17.638 3.628 ( -13.948 13.948 0.000) 19.725 4.026 ( 14.708 -14.708 -0.000) 20.800 4.859 ( 13.213 -13.213 -0.000) 18.686 5.666 ( 7.429 -7.429 -0.000) 10.507 5.946 ( -0.749 0.749 0.000) 1.059 7.361 ( 20.789 -20.789 -0.000) 29.400 7.853 ( -25.618 25.618 0.000) 36.229 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -0.000 0.000 10.345) 10.345 2.040 ( -0.000 0.000 10.345) 10.345 2.312 ( 0.000 -0.000 -30.308) 30.308 4.963 ( 0.000 -0.000 -1.391) 1.391 4.963 ( 0.000 -0.000 -1.391) 1.391 5.614 ( -0.000 0.000 30.503) 30.503 5.917 ( 0.000 -0.000 -1.076) 1.076 5.917 ( 0.000 -0.000 -1.076) 1.076 9.274 ( 0.000 -0.000 -11.979) 11.979 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -1.387 1.387 -24.765) 24.842 2.206 ( -4.848 4.848 7.154) 9.909 2.252 ( -8.446 8.446 6.068) 13.397 4.911 ( 2.842 -2.842 -1.622) 4.334 5.048 ( -7.693 7.693 -0.106) 10.880 5.882 ( 1.945 -1.945 15.859) 16.096 5.912 ( -0.270 0.270 -0.439) 0.582 5.965 ( -2.837 2.837 6.102) 7.303 9.061 ( 6.498 -6.498 -10.225) 13.747 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -2.818 2.818 -14.452) 14.992 2.433 ( -8.530 8.530 3.550) 12.575 2.561 ( -12.902 12.902 1.987) 18.354 4.788 ( 5.929 -5.929 -1.179) 8.468 5.249 ( -5.745 5.745 1.249) 8.220 5.917 ( -0.383 0.383 -0.120) 0.555 6.015 ( 0.917 -0.917 10.742) 10.820 6.137 ( -9.830 9.830 1.797) 14.018 8.730 ( 12.555 -12.555 -6.427) 18.883 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -3.498 3.498 0.000) 4.946 2.689 ( -10.936 10.936 0.000) 15.465 2.909 ( -15.019 15.019 0.000) 21.241 4.600 ( 9.075 -9.075 -0.000) 12.834 5.281 ( 3.404 -3.404 -0.000) 4.814 5.925 ( -0.349 0.349 0.000) 0.494 5.989 ( 5.637 -5.637 -0.000) 7.972 6.591 ( -24.254 24.254 0.000) 34.300 8.323 ( 17.585 -17.585 -0.000) 24.869 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.000 -0.000 -14.894) 14.894 2.213 ( -0.000 0.000 3.810) 3.810 2.213 ( -0.000 0.000 3.810) 3.810 4.929 ( 0.000 -0.000 -0.989) 0.989 4.929 ( 0.000 -0.000 -0.989) 0.989 5.905 ( 0.000 -0.000 -0.121) 0.121 5.905 ( 0.000 -0.000 -0.121) 0.121 6.146 ( -0.000 0.000 12.268) 12.268 9.042 ( 0.000 -0.000 -5.958) 5.958 ======================= Grid point 86 (49/84) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -1.622 1.622 0.000) 2.294 2.294 ( -4.700 4.700 0.000) 6.647 2.328 ( -7.403 7.403 0.000) 10.470 4.888 ( 2.931 -2.931 -0.000) 4.145 5.045 ( -9.118 9.118 0.000) 12.895 5.908 ( -0.266 0.266 0.000) 0.377 5.932 ( -2.853 2.853 0.000) 4.035 6.195 ( 2.080 -2.080 -0.000) 2.941 8.924 ( 6.667 -6.667 -0.000) 9.428 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.000 10.434 16.792) 19.770 1.468 ( -0.000 35.306 12.101) 37.322 2.573 ( -0.000 5.637 47.511) 47.845 4.314 ( 0.000 2.002 -17.883) 17.995 4.736 ( 0.000 -8.077 4.037) 9.030 4.885 ( -0.000 3.890 4.174) 5.705 6.174 ( 0.000 0.435 -2.827) 2.860 6.186 ( 0.000 0.510 -4.387) 4.417 9.855 ( 0.000 -7.504 -6.192) 9.729 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -15.540 10.383 13.651) 23.144 2.052 ( -3.630 33.688 11.724) 35.854 3.199 ( -1.753 6.240 42.529) 43.020 4.112 ( -1.307 2.699 -21.605) 21.812 4.672 ( -0.407 -11.623 4.344) 12.415 4.974 ( 3.565 5.181 4.898) 7.971 6.123 ( 1.165 -0.072 -4.525) 4.673 6.169 ( 0.298 2.288 -0.940) 2.492 9.631 ( 2.980 -11.172 -9.427) 14.919 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -21.396 8.898 9.817) 25.167 2.624 ( -4.661 28.668 12.308) 31.544 3.724 ( 0.709 4.738 19.418) 20.000 3.936 ( -5.298 4.396 -8.694) 11.090 4.567 ( 0.297 -14.198 3.762) 14.691 5.034 ( 7.029 4.743 5.300) 9.999 6.050 ( 1.175 -0.936 -4.016) 4.288 6.208 ( 3.535 5.507 3.810) 7.573 9.300 ( 4.307 -13.783 -12.892) 19.358 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -23.649 7.015 6.456) 25.498 3.118 ( -2.904 19.501 11.832) 22.994 3.596 ( -0.876 5.448 -25.234) 25.830 4.265 ( -1.909 -3.932 22.935) 23.347 4.443 ( -0.012 -6.522 4.794) 8.095 5.030 ( 10.527 1.963 4.338) 11.554 5.984 ( 1.005 -1.085 -2.556) 2.954 6.312 ( 7.866 7.890 11.154) 15.765 8.919 ( 2.290 -13.291 -15.054) 20.212 ======================= Grid point 206 (54/84) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -23.593 4.975 3.628) 24.383 3.195 ( 2.514 -2.990 -16.772) 17.221 3.590 ( -3.558 15.087 -2.624) 15.721 4.184 ( 4.596 -12.692 4.652) 14.278 4.688 ( -2.474 5.293 15.521) 16.584 4.924 ( 14.468 -1.826 2.808) 14.850 5.945 ( 0.381 -0.469 -0.875) 1.063 6.439 ( 13.460 4.452 16.335) 21.629 8.630 ( -4.880 -6.176 -13.016) 15.211 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 7.514 15.632) 17.345 1.776 ( -0.000 30.285 13.386) 33.111 3.693 ( -0.000 0.572 45.239) 45.243 3.787 ( 0.000 2.328 -25.822) 25.926 4.838 ( 0.000 -7.313 4.183) 8.425 4.983 ( -0.000 4.754 3.612) 5.970 6.069 ( 0.000 0.400 -4.961) 4.978 6.102 ( -0.000 3.733 -2.939) 4.751 9.673 ( 0.000 -9.958 -9.124) 13.507 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -12.665 6.761 11.915) 18.657 2.331 ( -4.230 31.774 11.554) 34.073 3.497 ( -0.806 3.137 -28.592) 28.774 4.209 ( 0.029 -0.442 40.240) 40.242 4.776 ( 1.102 -10.642 3.951) 11.405 5.082 ( 1.946 5.881 3.828) 7.282 6.013 ( 0.178 -0.073 -4.112) 4.117 6.160 ( -0.366 8.675 0.166) 8.684 9.374 ( 3.752 -14.576 -11.965) 19.228 ======================= Grid point 218 (57/84) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -20.173 4.528 7.803) 22.098 2.886 ( -5.049 29.312 9.622) 31.261 3.197 ( -1.374 3.530 -30.315) 30.550 4.635 ( 1.106 -1.692 33.581) 33.641 4.642 ( 3.579 -13.298 2.237) 13.952 5.151 ( 5.225 3.670 4.308) 7.702 5.969 ( 0.172 -0.385 -2.468) 2.504 6.339 ( -0.193 14.006 6.859) 15.597 8.963 ( 5.114 -17.037 -15.035) 23.291 ======================= Grid point 219 (58/84) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( -24.447 1.918 3.934) 24.836 2.891 ( -1.370 3.059 -29.572) 29.761 3.365 ( -3.266 24.451 7.337) 25.736 4.426 ( 6.281 -13.952 -0.871) 15.326 4.934 ( 4.201 -2.622 23.798) 24.307 5.140 ( 8.619 -0.567 6.460) 10.787 5.942 ( 0.212 -0.283 -0.836) 0.908 6.642 ( 2.232 13.377 15.504) 20.599 8.527 ( 1.295 -13.697 -17.515) 22.273 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -0.584 1.104 -27.533) 27.561 2.930 ( -25.885 0.221 2.106) 25.971 3.685 ( 0.443 8.073 5.902) 10.010 4.177 ( 7.615 -3.443 -4.179) 9.344 4.920 ( 16.640 -2.262 2.955) 17.051 5.205 ( 3.305 -5.356 18.877) 19.899 5.937 ( -0.265 0.116 0.183) 0.342 6.859 ( 11.316 -2.348 17.468) 20.945 8.298 ( -10.776 3.243 -14.483) 18.341 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 2.706 -1.330 -22.425) 22.627 3.252 ( -23.590 -1.920 2.108) 23.761 3.554 ( 4.417 -23.006 -0.591) 23.433 4.210 ( 4.903 21.264 -1.254) 21.857 4.651 ( 23.715 -3.919 -0.391) 24.040 5.284 ( 3.955 -7.020 12.966) 15.266 5.957 ( -1.602 0.588 0.520) 1.784 6.721 ( 14.101 -16.462 8.882) 23.425 8.522 ( -17.552 18.675 -3.780) 25.905 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 6.899 -4.947 -13.168) 15.667 3.082 ( 11.155 -28.518 -0.481) 30.626 3.583 ( -27.442 -3.821 -0.354) 27.709 4.242 ( 31.955 -3.497 -0.207) 32.147 4.412 ( 4.415 18.417 -1.242) 18.980 5.251 ( 4.841 -7.892 5.705) 10.875 6.002 ( -3.337 0.946 0.419) 3.494 6.451 ( 8.628 -15.146 3.130) 17.710 8.954 ( -15.994 19.809 0.692) 25.469 ======================= Grid point 223 (62/84) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 11.485 -8.795 -0.000) 14.466 2.571 ( 11.118 -32.773 -0.000) 34.608 3.750 ( 38.571 -5.506 -0.000) 38.962 3.858 ( -25.109 -3.173 -0.000) 25.309 4.562 ( 4.715 15.589 0.000) 16.287 5.131 ( 4.997 -7.203 -0.000) 8.767 6.065 ( -4.554 0.971 0.000) 4.656 6.254 ( 3.060 -8.942 -0.000) 9.451 9.351 ( -12.680 16.128 0.000) 20.516 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 4.091 12.736) 13.377 2.093 ( -0.000 26.508 12.699) 29.393 3.097 ( 0.000 2.480 -31.055) 31.153 4.716 ( -0.000 -2.426 39.602) 39.676 4.925 ( 0.000 -5.088 2.899) 5.856 5.042 ( -0.000 5.544 1.112) 5.654 5.968 ( 0.000 0.152 -3.117) 3.120 6.041 ( -0.000 7.098 -2.091) 7.399 9.419 ( 0.000 -11.623 -11.879) 16.620 ======================= Grid point 231 (64/84) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -12.167 2.040 8.542) 15.005 2.591 ( -2.306 29.998 9.554) 31.567 2.765 ( -1.347 3.663 -31.098) 31.342 4.847 ( 5.104 -7.902 1.771) 9.572 5.105 ( 1.976 -4.177 32.655) 32.980 5.152 ( -3.055 5.012 3.101) 6.639 5.944 ( -0.147 0.250 -1.493) 1.521 6.176 ( -2.706 15.116 1.083) 15.395 9.065 ( 4.662 -16.949 -13.538) 22.187 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -19.687 -0.578 1.629) 19.763 2.471 ( -3.249 4.305 -26.175) 26.725 3.085 ( -1.842 30.064 6.757) 30.869 4.658 ( 8.258 -11.159 -0.622) 13.896 5.219 ( 4.271 1.244 3.856) 5.887 5.390 ( 0.554 -6.537 25.514) 26.344 5.939 ( 0.359 0.410 -0.038) 0.546 6.516 ( -7.512 22.628 7.287) 24.931 8.594 ( 7.206 -20.011 -15.146) 26.111 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -2.126 3.668 -23.464) 23.844 2.650 ( -26.381 -2.261 2.021) 26.555 3.512 ( 0.351 28.070 4.777) 28.476 4.372 ( 10.123 -14.396 -2.855) 17.829 5.156 ( 11.991 -1.217 2.255) 12.262 5.547 ( 1.588 -8.805 17.883) 19.996 5.941 ( 0.750 0.421 0.632) 1.067 7.021 ( -7.295 19.369 15.563) 25.895 8.092 ( 3.966 -15.574 -18.121) 24.221 ======================= Grid point 234 (67/84) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -0.350 2.348 -13.545) 13.751 2.967 ( -29.313 -3.609 0.795) 29.545 3.841 ( 4.272 11.865 6.903) 14.376 4.032 ( 9.150 -5.008 -7.035) 12.582 4.962 ( 19.633 -2.537 0.847) 19.814 5.566 ( 3.072 -9.912 8.733) 13.563 5.947 ( 0.002 0.373 0.394) 0.543 7.222 ( 12.884 -18.775 10.950) 25.266 7.974 ( -18.004 21.596 -10.411) 29.982 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 2.763 -0.653 -0.000) 2.839 3.281 ( -29.535 -3.878 -0.000) 29.789 3.547 ( 11.306 -25.793 -0.000) 28.162 4.185 ( 3.603 24.515 0.000) 24.778 4.650 ( 26.869 -3.536 -0.000) 27.101 5.453 ( 4.329 -9.754 -0.000) 10.672 5.964 ( -1.742 0.560 0.000) 1.830 6.831 ( 12.752 -22.497 -0.000) 25.860 8.472 ( -18.989 25.212 0.000) 31.563 ======================= Grid point 244 (69/84) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -0.000 0.254 8.036) 8.040 2.348 ( 0.000 2.882 -29.689) 29.829 2.363 ( -0.000 24.467 9.355) 26.194 4.974 ( 0.000 -1.526 1.237) 1.964 5.038 ( -0.000 6.042 -1.210) 6.162 5.555 ( -0.000 -4.670 29.140) 29.512 5.928 ( -0.000 0.751 -0.139) 0.764 6.005 ( -0.000 9.242 -0.925) 9.288 9.121 ( 0.000 -12.636 -12.325) 17.651 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -2.166 3.101 -22.434) 22.751 2.206 ( -11.630 -1.019 2.370) 11.912 2.787 ( -0.284 29.486 5.860) 30.064 4.860 ( 10.204 -4.573 -0.296) 11.186 5.186 ( -8.129 3.854 1.043) 9.057 5.764 ( 0.427 -6.829 17.961) 19.220 5.952 ( 1.480 1.071 3.575) 4.014 6.204 ( -5.604 19.849 1.040) 20.651 8.758 ( 5.618 -18.503 -10.933) 22.214 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -2.206 4.516 -13.957) 14.835 2.412 ( -22.009 -3.495 1.483) 22.334 3.201 ( 0.913 31.393 2.622) 31.515 4.633 ( 11.619 -10.009 -0.880) 15.361 5.267 ( 1.081 -0.369 0.935) 1.476 5.827 ( -0.633 -7.676 7.502) 10.752 5.980 ( 3.317 -0.462 3.985) 5.205 6.657 ( -14.864 29.370 3.702) 33.125 8.296 ( 10.406 -23.101 -7.835) 26.521 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -1.906 4.197 0.000) 4.610 2.675 ( -27.665 -4.196 -0.000) 27.981 3.575 ( 1.924 30.998 0.000) 31.058 4.329 ( 11.759 -15.935 -0.000) 19.804 5.181 ( 11.337 -1.819 -0.000) 11.482 5.770 ( 0.982 -9.992 -0.000) 10.040 5.960 ( 2.386 0.217 -0.000) 2.396 7.286 ( -20.725 31.655 0.000) 37.836 7.789 ( 14.306 -26.329 -0.000) 29.965 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -0.000 2.969 -14.572) 14.871 2.190 ( -0.000 -1.935 2.880) 3.469 2.521 ( -0.000 23.569 3.496) 23.827 4.990 ( 0.000 1.473 0.248) 1.494 5.007 ( -0.000 6.293 -0.909) 6.358 5.896 ( 0.000 -1.012 0.978) 1.407 5.993 ( -0.000 9.994 -0.197) 9.996 6.102 ( -0.000 -3.364 11.124) 11.621 8.882 ( 0.000 -13.178 -6.102) 14.522 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -1.415 4.232 0.000) 4.462 2.252 ( -12.719 -3.330 -0.000) 13.148 2.859 ( 0.680 29.405 0.000) 29.413 4.853 ( 12.293 -3.198 -0.000) 12.702 5.199 ( -10.422 3.118 0.000) 10.878 5.894 ( -0.789 -1.797 -0.000) 1.962 6.098 ( 2.771 -3.653 -0.000) 4.585 6.218 ( -6.849 21.144 0.000) 22.226 8.611 ( 6.150 -19.178 -0.000) 20.140 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -0.000 3.490 7.977) 8.707 2.832 ( -0.000 32.336 10.699) 34.060 3.179 ( 0.000 4.122 -30.744) 31.019 4.651 ( -0.000 -2.363 35.500) 35.578 4.679 ( 0.000 -15.803 4.723) 16.494 5.222 ( -0.000 9.016 2.246) 9.292 5.971 ( 0.000 -0.022 -2.776) 2.776 6.338 ( -0.000 17.437 3.749) 17.836 9.027 ( 0.000 -20.437 -14.224) 24.900 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -12.901 -0.198 3.652) 13.409 2.864 ( -0.646 4.528 -30.853) 31.190 3.334 ( -0.227 29.807 9.684) 31.342 4.504 ( 1.170 -20.155 3.385) 20.471 4.993 ( 0.987 -4.084 28.885) 29.189 5.330 ( 5.197 9.241 1.582) 10.720 5.949 ( 0.260 0.108 -0.738) 0.790 6.664 ( 0.042 23.944 8.630) 25.451 8.563 ( 1.063 -24.127 -16.356) 29.168 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -21.954 -2.567 -0.276) 22.106 2.571 ( -1.306 3.936 -27.467) 27.778 3.749 ( 3.376 20.947 8.748) 22.950 4.268 ( 0.996 -17.861 0.155) 17.889 5.219 ( 2.821 -5.323 21.626) 22.449 5.342 ( 11.664 7.150 1.030) 13.720 5.945 ( 0.735 0.078 0.602) 0.953 7.056 ( 4.654 17.843 13.381) 22.784 8.099 ( -5.400 -17.446 -17.428) 25.245 ======================= Grid point 417 (78/84) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -0.000 -1.335 3.950) 4.169 2.440 ( -0.000 4.603 -29.058) 29.421 3.068 ( -0.000 31.826 8.517) 32.946 4.778 ( 0.000 -15.332 3.340) 15.691 5.234 ( -0.000 9.701 -0.562) 9.717 5.410 ( -0.000 -6.676 26.332) 27.165 5.946 ( 0.000 0.686 0.767) 1.029 6.422 ( -0.000 24.762 3.093) 24.954 8.685 ( 0.000 -23.196 -13.684) 26.931 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -9.408 -1.449 -6.001) 11.252 2.209 ( -4.417 2.809 -16.306) 17.126 3.534 ( 0.736 30.935 6.370) 31.592 4.561 ( 4.812 -19.970 1.339) 20.585 5.335 ( 2.278 8.403 -0.373) 8.714 5.575 ( 1.559 -8.177 17.678) 19.540 5.968 ( 0.947 0.418 2.174) 2.408 6.843 ( -5.088 30.641 5.812) 31.600 8.199 ( 3.059 -27.289 -12.863) 30.323 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -1.432 4.572 -13.067) 13.918 2.311 ( -22.314 -4.676 -0.352) 22.802 3.932 ( 2.895 26.240 5.400) 26.945 4.232 ( 6.935 -20.906 -2.245) 22.140 5.348 ( 10.310 6.463 -0.084) 12.169 5.604 ( 1.827 -9.899 8.773) 13.353 5.975 ( 1.849 -0.179 1.375) 2.311 7.357 ( -3.850 17.321 11.888) 21.358 7.706 ( -1.563 -15.283 -14.622) 21.209 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 0.548 3.320 0.000) 3.365 2.559 ( -28.647 -5.126 -0.000) 29.102 3.798 ( 9.399 -27.571 -0.000) 29.129 4.271 ( 3.124 26.004 0.000) 26.191 5.237 ( 20.185 5.512 0.000) 20.924 5.508 ( 1.215 -11.285 -0.000) 11.351 5.958 ( 1.249 -0.317 -0.000) 1.289 7.101 ( 9.280 -29.989 -0.000) 31.392 8.038 ( -16.554 30.071 0.000) 34.326 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.000 4.678 -13.539) 14.325 2.122 ( -0.000 -3.592 0.806) 3.681 3.215 ( -0.000 31.938 3.292) 32.108 4.833 ( -0.000 -14.969 1.201) 15.017 5.211 ( -0.000 10.169 -0.777) 10.198 5.823 ( 0.000 -5.778 6.346) 8.583 6.024 ( 0.000 -2.096 5.398) 5.791 6.476 ( -0.000 28.948 1.197) 28.972 8.423 ( 0.000 -24.648 -6.648) 25.529 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.178 5.240 0.000) 5.371 2.153 ( -12.745 -4.715 -0.000) 13.589 3.614 ( 0.952 31.840 0.000) 31.855 4.575 ( 7.037 -19.914 -0.000) 21.120 5.327 ( 1.120 7.991 0.000) 8.069 5.782 ( 0.911 -7.608 -0.000) 7.663 6.019 ( 1.616 -1.654 -0.000) 2.312 6.918 ( -8.602 33.696 0.000) 34.777 8.025 ( 5.071 -29.097 -0.000) 29.535 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 1.64e-04 1.64e-04 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -0.000 -0.577 -5.916) 5.944 2.059 ( -0.000 0.928 -7.559) 7.616 3.968 ( -0.000 29.528 4.004) 29.798 4.324 ( -0.000 -26.387 1.156) 26.413 5.437 ( 0.000 5.136 0.032) 5.136 5.663 ( -0.000 -3.804 7.541) 8.446 6.004 ( 0.000 -0.040 1.821) 1.822 7.256 ( 0.000 33.934 3.377) 34.101 7.729 ( -0.000 -32.486 -7.703) 33.386 =================== 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 10.0 705.959 705.959 705.959 0.000 -0.000 -0.000 3/19773 20.0 189.192 189.192 189.192 0.000 -0.000 -0.000 3/19773 30.0 85.814 85.814 85.814 0.000 -0.000 -0.000 3/19773 40.0 50.189 50.189 50.189 0.000 -0.000 -0.000 3/19773 50.0 33.887 33.887 33.887 0.000 -0.000 -0.000 3/19773 60.0 25.126 25.126 25.126 0.000 -0.000 -0.000 3/19773 70.0 19.848 19.848 19.848 0.000 -0.000 -0.000 3/19773 80.0 16.384 16.384 16.384 0.000 -0.000 -0.000 3/19773 90.0 13.958 13.958 13.958 0.000 -0.000 -0.000 3/19773 100.0 12.171 12.171 12.171 0.000 -0.000 -0.000 3/19773 110.0 10.802 10.802 10.802 0.000 -0.000 -0.000 3/19773 120.0 9.719 9.719 9.719 0.000 -0.000 -0.000 3/19773 130.0 8.841 8.841 8.841 0.000 -0.000 -0.000 3/19773 140.0 8.115 8.115 8.115 0.000 -0.000 -0.000 3/19773 150.0 7.502 7.502 7.502 0.000 -0.000 -0.000 3/19773 160.0 6.979 6.979 6.979 0.000 -0.000 -0.000 3/19773 170.0 6.527 6.527 6.527 0.000 -0.000 -0.000 3/19773 180.0 6.131 6.131 6.131 0.000 -0.000 -0.000 3/19773 190.0 5.782 5.782 5.782 0.000 -0.000 -0.000 3/19773 200.0 5.472 5.472 5.472 0.000 -0.000 -0.000 3/19773 210.0 5.194 5.194 5.194 0.000 -0.000 -0.000 3/19773 220.0 4.944 4.944 4.944 0.000 -0.000 -0.000 3/19773 230.0 4.717 4.717 4.717 0.000 -0.000 -0.000 3/19773 240.0 4.511 4.511 4.511 0.000 -0.000 -0.000 3/19773 250.0 4.322 4.322 4.322 0.000 -0.000 -0.000 3/19773 260.0 4.149 4.149 4.149 0.000 -0.000 -0.000 3/19773 270.0 3.990 3.990 3.990 0.000 -0.000 -0.000 3/19773 280.0 3.842 3.842 3.842 0.000 -0.000 -0.000 3/19773 290.0 3.705 3.705 3.705 0.000 -0.000 -0.000 3/19773 300.0 3.578 3.578 3.578 0.000 -0.000 -0.000 3/19773 310.0 3.459 3.459 3.459 0.000 -0.000 -0.000 3/19773 320.0 3.348 3.348 3.348 0.000 -0.000 -0.000 3/19773 330.0 3.244 3.244 3.244 0.000 -0.000 -0.000 3/19773 340.0 3.146 3.146 3.146 0.000 -0.000 -0.000 3/19773 350.0 3.055 3.055 3.055 0.000 -0.000 -0.000 3/19773 360.0 2.968 2.968 2.968 0.000 -0.000 -0.000 3/19773 370.0 2.886 2.886 2.886 0.000 -0.000 -0.000 3/19773 380.0 2.809 2.809 2.809 0.000 -0.000 -0.000 3/19773 390.0 2.736 2.736 2.736 0.000 -0.000 -0.000 3/19773 400.0 2.666 2.666 2.666 0.000 -0.000 -0.000 3/19773 410.0 2.600 2.600 2.600 0.000 -0.000 -0.000 3/19773 420.0 2.537 2.537 2.537 0.000 -0.000 -0.000 3/19773 430.0 2.478 2.478 2.478 0.000 -0.000 -0.000 3/19773 440.0 2.420 2.420 2.420 0.000 -0.000 -0.000 3/19773 450.0 2.366 2.366 2.366 0.000 -0.000 -0.000 3/19773 460.0 2.314 2.314 2.314 0.000 -0.000 -0.000 3/19773 470.0 2.264 2.264 2.264 0.000 -0.000 -0.000 3/19773 480.0 2.217 2.217 2.217 0.000 -0.000 -0.000 3/19773 490.0 2.171 2.171 2.171 0.000 -0.000 -0.000 3/19773 500.0 2.127 2.127 2.127 0.000 -0.000 -0.000 3/19773 510.0 2.085 2.085 2.085 0.000 -0.000 -0.000 3/19773 520.0 2.044 2.044 2.044 0.000 -0.000 -0.000 3/19773 530.0 2.006 2.006 2.006 0.000 -0.000 -0.000 3/19773 540.0 1.968 1.968 1.968 0.000 -0.000 -0.000 3/19773 550.0 1.932 1.932 1.932 0.000 -0.000 -0.000 3/19773 560.0 1.897 1.897 1.897 0.000 -0.000 -0.000 3/19773 570.0 1.864 1.864 1.864 0.000 -0.000 -0.000 3/19773 580.0 1.831 1.831 1.831 0.000 -0.000 -0.000 3/19773 590.0 1.800 1.800 1.800 0.000 -0.000 -0.000 3/19773 600.0 1.770 1.770 1.770 0.000 -0.000 -0.000 3/19773 610.0 1.741 1.741 1.741 0.000 -0.000 -0.000 3/19773 620.0 1.713 1.713 1.713 0.000 -0.000 -0.000 3/19773 630.0 1.685 1.685 1.685 0.000 -0.000 -0.000 3/19773 640.0 1.659 1.659 1.659 0.000 -0.000 -0.000 3/19773 650.0 1.633 1.633 1.633 0.000 -0.000 -0.000 3/19773 660.0 1.608 1.608 1.608 0.000 -0.000 -0.000 3/19773 670.0 1.584 1.584 1.584 0.000 -0.000 -0.000 3/19773 680.0 1.561 1.561 1.561 0.000 -0.000 -0.000 3/19773 690.0 1.538 1.538 1.538 0.000 -0.000 -0.000 3/19773 700.0 1.516 1.516 1.516 0.000 -0.000 -0.000 3/19773 710.0 1.494 1.494 1.494 0.000 -0.000 -0.000 3/19773 720.0 1.474 1.474 1.474 0.000 -0.000 -0.000 3/19773 730.0 1.453 1.453 1.453 0.000 -0.000 -0.000 3/19773 740.0 1.434 1.434 1.434 0.000 -0.000 -0.000 3/19773 750.0 1.414 1.414 1.414 0.000 -0.000 -0.000 3/19773 760.0 1.396 1.396 1.396 0.000 -0.000 -0.000 3/19773 770.0 1.378 1.378 1.378 0.000 -0.000 -0.000 3/19773 780.0 1.360 1.360 1.360 0.000 -0.000 -0.000 3/19773 790.0 1.343 1.343 1.343 0.000 -0.000 -0.000 3/19773 800.0 1.326 1.326 1.326 0.000 -0.000 -0.000 3/19773 810.0 1.309 1.309 1.309 0.000 -0.000 -0.000 3/19773 820.0 1.293 1.293 1.293 0.000 -0.000 -0.000 3/19773 830.0 1.278 1.278 1.278 0.000 -0.000 -0.000 3/19773 840.0 1.262 1.262 1.262 0.000 -0.000 -0.000 3/19773 850.0 1.248 1.248 1.248 0.000 -0.000 -0.000 3/19773 860.0 1.233 1.233 1.233 0.000 -0.000 -0.000 3/19773 870.0 1.219 1.219 1.219 0.000 -0.000 -0.000 3/19773 880.0 1.205 1.205 1.205 0.000 -0.000 -0.000 3/19773 890.0 1.191 1.191 1.191 0.000 -0.000 -0.000 3/19773 900.0 1.178 1.178 1.178 0.000 -0.000 -0.000 3/19773 910.0 1.165 1.165 1.165 0.000 -0.000 -0.000 3/19773 920.0 1.152 1.152 1.152 0.000 -0.000 -0.000 3/19773 930.0 1.140 1.140 1.140 0.000 -0.000 -0.000 3/19773 940.0 1.128 1.128 1.128 0.000 -0.000 -0.000 3/19773 950.0 1.116 1.116 1.116 0.000 -0.000 -0.000 3/19773 960.0 1.104 1.104 1.104 0.000 -0.000 -0.000 3/19773 970.0 1.093 1.093 1.093 0.000 -0.000 -0.000 3/19773 980.0 1.082 1.082 1.082 0.000 -0.000 -0.000 3/19773 990.0 1.071 1.071 1.071 0.000 -0.000 -0.000 3/19773 1000.0 1.060 1.060 1.060 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 18:42:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|