----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:07:04]------------------------- 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 3.209044760000000 3.209044760000000 b 3.209044760000000 0.000000000000000 3.209044760000000 c 3.209044760000000 3.209044760000000 0.000000000000000 Atomic positions (fractional): *1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 *3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.418089520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.418089520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.418089520000000 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 2 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 2 3 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 1 4 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 2 5 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 2 7 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 8 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 2 *9 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 3 10 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 11 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 3 12 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.836179039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836179039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836179039999999 Atomic positions (fractional): *1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 2 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 2 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 2 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 2 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 2 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 2 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 2 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 2 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 2 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 2 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 2 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 2 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 2 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 2 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 2 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 2 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 2 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 2 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 2 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 2 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 2 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 2 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 2 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 2 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 2 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 2 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 2 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 2 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 2 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 2 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 2 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 2 *65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 3 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 3 67 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 3 68 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 3 69 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 3 70 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 3 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 3 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 3 73 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 3 74 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 3 75 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 3 76 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 3 77 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 3 78 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 3 79 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 3 80 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 3 81 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 3 82 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 3 83 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 3 84 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 3 85 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 3 86 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 3 87 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 3 88 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 3 89 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 3 90 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 3 91 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 3 92 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 3 93 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 3 94 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 3 95 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 3 96 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 -------------------------- Born effective charges -------------------------- 1 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 2 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 3 O -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 ---------------------------------------------------------------------------- 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: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.020 --------------------------------- 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: 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:07:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:07:08]------------------------- 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 3.209044760000000 3.209044760000000 b 3.209044760000000 0.000000000000000 3.209044760000000 c 3.209044760000000 3.209044760000000 0.000000000000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.836179039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836179039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836179039999999 Atomic positions (fractional): 1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 9 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 65 73 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 65 74 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 65 75 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 65 76 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 65 77 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 78 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 79 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 80 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 81 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 65 82 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 65 83 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 65 84 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 65 85 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 65 86 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 65 87 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 65 88 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 65 89 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 65 90 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 65 91 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 65 92 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 65 93 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 65 94 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 65 95 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 65 96 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 -------------------------- Born effective charges -------------------------- 1 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 2 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 3 O -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 ---------------------------------------------------------------------------- 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 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-09 03:07:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:07:10]------------------------- 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 3.209044760000000 3.209044760000000 b 3.209044760000000 0.000000000000000 3.209044760000000 c 3.209044760000000 3.209044760000000 0.000000000000000 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 2 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 3 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.836179039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836179039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.836179039999999 Atomic positions (fractional): 1 K 0.12500000000000 0.12500000000000 0.37500000000000 39.098 > 1 2 K 0.62500000000000 0.12500000000000 0.37500000000000 39.098 > 1 3 K 0.12500000000000 0.62500000000000 0.37500000000000 39.098 > 1 4 K 0.62500000000000 0.62500000000000 0.37500000000000 39.098 > 1 5 K 0.12500000000000 0.12500000000000 0.87500000000000 39.098 > 1 6 K 0.62500000000000 0.12500000000000 0.87500000000000 39.098 > 1 7 K 0.12500000000000 0.62500000000000 0.87500000000000 39.098 > 1 8 K 0.62500000000000 0.62500000000000 0.87500000000000 39.098 > 1 9 K 0.12500000000000 0.37500000000000 0.37500000000000 39.098 > 9 10 K 0.62500000000000 0.37500000000000 0.37500000000000 39.098 > 9 11 K 0.12500000000000 0.87500000000000 0.37500000000000 39.098 > 9 12 K 0.62500000000000 0.87500000000000 0.37500000000000 39.098 > 9 13 K 0.12500000000000 0.37500000000000 0.87500000000000 39.098 > 9 14 K 0.62500000000000 0.37500000000000 0.87500000000000 39.098 > 9 15 K 0.12500000000000 0.87500000000000 0.87500000000000 39.098 > 9 16 K 0.62500000000000 0.87500000000000 0.87500000000000 39.098 > 9 17 K 0.12500000000000 0.37500000000000 0.12500000000000 39.098 > 1 18 K 0.62500000000000 0.37500000000000 0.12500000000000 39.098 > 1 19 K 0.12500000000000 0.87500000000000 0.12500000000000 39.098 > 1 20 K 0.62500000000000 0.87500000000000 0.12500000000000 39.098 > 1 21 K 0.12500000000000 0.37500000000000 0.62500000000000 39.098 > 1 22 K 0.62500000000000 0.37500000000000 0.62500000000000 39.098 > 1 23 K 0.12500000000000 0.87500000000000 0.62500000000000 39.098 > 1 24 K 0.62500000000000 0.87500000000000 0.62500000000000 39.098 > 1 25 K 0.12500000000000 0.12500000000000 0.12500000000000 39.098 > 9 26 K 0.62500000000000 0.12500000000000 0.12500000000000 39.098 > 9 27 K 0.12500000000000 0.62500000000000 0.12500000000000 39.098 > 9 28 K 0.62500000000000 0.62500000000000 0.12500000000000 39.098 > 9 29 K 0.12500000000000 0.12500000000000 0.62500000000000 39.098 > 9 30 K 0.62500000000000 0.12500000000000 0.62500000000000 39.098 > 9 31 K 0.12500000000000 0.62500000000000 0.62500000000000 39.098 > 9 32 K 0.62500000000000 0.62500000000000 0.62500000000000 39.098 > 9 33 K 0.37500000000000 0.12500000000000 0.12500000000000 39.098 > 1 34 K 0.87500000000000 0.12500000000000 0.12500000000000 39.098 > 1 35 K 0.37500000000000 0.62500000000000 0.12500000000000 39.098 > 1 36 K 0.87500000000000 0.62500000000000 0.12500000000000 39.098 > 1 37 K 0.37500000000000 0.12500000000000 0.62500000000000 39.098 > 1 38 K 0.87500000000000 0.12500000000000 0.62500000000000 39.098 > 1 39 K 0.37500000000000 0.62500000000000 0.62500000000000 39.098 > 1 40 K 0.87500000000000 0.62500000000000 0.62500000000000 39.098 > 1 41 K 0.37500000000000 0.37500000000000 0.12500000000000 39.098 > 9 42 K 0.87500000000000 0.37500000000000 0.12500000000000 39.098 > 9 43 K 0.37500000000000 0.87500000000000 0.12500000000000 39.098 > 9 44 K 0.87500000000000 0.87500000000000 0.12500000000000 39.098 > 9 45 K 0.37500000000000 0.37500000000000 0.62500000000000 39.098 > 9 46 K 0.87500000000000 0.37500000000000 0.62500000000000 39.098 > 9 47 K 0.37500000000000 0.87500000000000 0.62500000000000 39.098 > 9 48 K 0.87500000000000 0.87500000000000 0.62500000000000 39.098 > 9 49 K 0.37500000000000 0.37500000000000 0.37500000000000 39.098 > 1 50 K 0.87500000000000 0.37500000000000 0.37500000000000 39.098 > 1 51 K 0.37500000000000 0.87500000000000 0.37500000000000 39.098 > 1 52 K 0.87500000000000 0.87500000000000 0.37500000000000 39.098 > 1 53 K 0.37500000000000 0.37500000000000 0.87500000000000 39.098 > 1 54 K 0.87500000000000 0.37500000000000 0.87500000000000 39.098 > 1 55 K 0.37500000000000 0.87500000000000 0.87500000000000 39.098 > 1 56 K 0.87500000000000 0.87500000000000 0.87500000000000 39.098 > 1 57 K 0.37500000000000 0.12500000000000 0.37500000000000 39.098 > 9 58 K 0.87500000000000 0.12500000000000 0.37500000000000 39.098 > 9 59 K 0.37500000000000 0.62500000000000 0.37500000000000 39.098 > 9 60 K 0.87500000000000 0.62500000000000 0.37500000000000 39.098 > 9 61 K 0.37500000000000 0.12500000000000 0.87500000000000 39.098 > 9 62 K 0.87500000000000 0.12500000000000 0.87500000000000 39.098 > 9 63 K 0.37500000000000 0.62500000000000 0.87500000000000 39.098 > 9 64 K 0.87500000000000 0.62500000000000 0.87500000000000 39.098 > 9 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 65 73 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 65 74 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 65 75 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 65 76 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 65 77 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 65 78 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 65 79 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 65 80 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 65 81 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 65 82 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 65 83 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 65 84 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 65 85 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 65 86 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 65 87 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 65 88 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 65 89 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 65 90 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 65 91 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 65 92 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 65 93 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 65 94 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 65 95 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 65 96 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 0.0000000 0.0000000 0.0000000 3.2298176 -------------------------- Born effective charges -------------------------- 1 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 2 K 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 0.0000000 0.0000000 0.0000000 0.9960303 3 O -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 0.0000000 0.0000000 0.0000000 -1.9920607 ---------------------------------------------------------------------------- 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 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.64e-04 1.64e-04 3.36e-05 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -16.931 16.931 16.931) 29.325 0.612 ( -16.931 16.931 16.931) 29.325 0.889 ( -24.553 24.553 24.553) 42.527 4.707 ( 1.059 -1.059 -1.059) 1.835 4.707 ( 1.059 -1.059 -1.059) 1.835 4.733 ( -0.384 0.384 0.384) 0.664 6.269 ( 0.691 -0.691 -0.691) 1.197 6.269 ( 0.691 -0.691 -0.691) 1.197 10.031 ( 2.039 -2.039 -2.039) 3.531 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -16.450 16.450 16.450) 28.493 1.214 ( -16.450 16.450 16.450) 28.493 1.759 ( -23.734 23.734 23.734) 41.109 4.649 ( 2.164 -2.164 -2.164) 3.749 4.649 ( 2.164 -2.164 -2.164) 3.749 4.752 ( -0.669 0.669 0.669) 1.159 6.231 ( 1.415 -1.415 -1.415) 2.451 6.231 ( 1.415 -1.415 -1.415) 2.451 9.916 ( 4.465 -4.465 -4.465) 7.734 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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) 26.983 1.791 ( -15.578 15.578 15.578) 26.983 2.587 ( -22.146 22.146 22.146) 38.357 4.550 ( 3.372 -3.372 -3.372) 5.840 4.550 ( 3.372 -3.372 -3.372) 5.840 4.779 ( -0.824 0.824 0.824) 1.428 6.168 ( 2.090 -2.090 -2.090) 3.620 6.168 ( 2.090 -2.090 -2.090) 3.620 9.707 ( 7.136 -7.136 -7.136) 12.360 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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) 8.129 4.405 ( 4.693 -4.693 -4.693) 8.129 4.811 ( -0.951 0.951 0.951) 1.647 6.085 ( 2.418 -2.418 -2.418) 4.188 6.085 ( 2.418 -2.418 -2.418) 4.188 9.411 ( 9.059 -9.059 -9.059) 15.691 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -11.792 11.792 11.792) 20.424 2.800 ( -11.792 11.792 11.792) 20.424 3.932 ( -13.479 13.479 13.479) 23.347 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) 2.177 6.003 ( 2.007 -2.007 -2.007) 3.476 6.003 ( 2.007 -2.007 -2.007) 3.476 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -5.856 5.856 5.856) 10.143 3.136 ( -5.856 5.856 5.856) 10.143 4.027 ( 3.755 -3.755 -3.755) 6.505 4.027 ( 3.755 -3.755 -3.755) 6.505 4.264 ( -4.670 4.670 4.670) 8.089 4.896 ( -0.985 0.985 0.985) 1.707 5.951 ( 0.785 -0.785 -0.785) 1.360 5.951 ( 0.785 -0.785 -0.785) 1.360 8.856 ( 3.642 -3.642 -3.642) 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: 1.64e-04 1.64e-04 3.36e-05 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 19.209) 19.209 0.463 ( -0.000 0.000 19.209) 19.209 1.274 ( -0.000 0.000 52.702) 52.702 4.615 ( 0.000 -0.000 -9.190) 9.190 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 -2.442) 2.442 6.251 ( 0.000 -0.000 -2.442) 2.442 10.041 ( 0.000 -0.000 -2.275) 2.275 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -14.526 14.526 14.407) 25.091 0.986 ( -19.916 19.916 14.322) 31.597 1.948 ( -4.292 4.292 49.604) 49.974 4.491 ( -1.100 1.100 -13.639) 13.727 4.764 ( 2.272 -2.272 3.303) 4.608 4.792 ( 0.095 -0.095 3.573) 3.575 6.213 ( 0.293 -0.293 -3.362) 3.388 6.226 ( -0.400 0.400 -3.144) 3.195 9.960 ( 3.476 -3.476 -4.089) 6.395 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -17.255 17.255 10.811) 26.690 1.645 ( -20.165 20.165 14.072) 31.801 2.646 ( -7.009 7.009 43.614) 44.726 4.341 ( -2.008 2.008 -17.705) 17.931 4.724 ( 4.568 -4.568 3.635) 7.412 4.835 ( 0.591 -0.591 4.837) 4.908 6.158 ( 0.713 -0.713 -3.797) 3.928 6.190 ( 0.586 -0.586 -2.530) 2.662 9.776 ( 6.223 -6.223 -7.175) 11.355 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -17.480 17.480 8.388) 26.105 2.271 ( -16.885 16.885 15.810) 28.639 3.309 ( -8.404 8.404 34.799) 36.773 4.167 ( -2.813 2.813 -20.364) 20.749 4.629 ( 6.892 -6.892 3.222) 10.265 4.876 ( 1.371 -1.371 5.747) 6.065 6.089 ( 1.252 -1.252 -3.647) 4.054 6.143 ( 1.793 -1.793 -0.022) 2.535 9.494 ( 8.267 -8.267 -10.569) 15.760 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 6.485) 24.173 2.821 ( -12.206 12.206 16.970) 24.207 3.767 ( -5.138 5.138 -0.011) 7.266 4.083 ( -6.067 6.067 2.564) 8.955 4.468 ( 9.119 -9.119 1.857) 13.029 4.898 ( 2.297 -2.297 4.824) 5.816 6.015 ( 1.483 -1.483 -2.818) 3.513 6.116 ( 3.018 -3.018 5.582) 7.027 9.148 ( 8.146 -8.146 -12.763) 17.193 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -13.732 13.732 5.005) 20.054 3.211 ( -3.157 3.157 11.186) 12.044 3.676 ( -7.527 7.527 -21.593) 24.074 4.240 ( 10.353 -10.353 -0.424) 14.647 4.416 ( -3.497 3.497 19.717) 20.327 4.869 ( 2.445 -2.445 -0.500) 3.494 5.959 ( 0.945 -0.945 -1.385) 1.924 6.134 ( 5.029 -5.029 13.022) 14.837 8.845 ( 3.738 -3.738 -11.610) 12.757 ======================= Grid point 20 (14/84) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -15.993) 17.614 3.196 ( -5.206 5.206 3.948) 8.355 3.807 ( -10.726 10.726 -1.201) 15.216 4.000 ( 6.115 -6.115 -3.087) 9.182 4.586 ( 9.184 -9.184 13.882) 19.010 4.818 ( -2.907 2.907 -3.127) 5.165 5.943 ( -0.314 0.314 0.197) 0.486 6.160 ( 7.680 -7.680 15.643) 19.044 8.744 ( -4.573 4.573 -5.620) 8.568 ======================= Grid point 21 (15/84) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -22.901) 24.922 3.141 ( 12.076 -12.076 1.299) 17.128 3.971 ( -0.576 0.576 -2.505) 2.635 3.973 ( -6.910 6.910 -3.418) 10.352 4.400 ( 7.892 -7.892 1.169) 11.222 4.894 ( 0.621 -0.621 6.815) 6.871 5.978 ( -1.738 1.738 1.365) 2.812 6.145 ( 6.911 -6.911 12.055) 15.520 8.918 ( -10.933 10.933 1.495) 15.534 ======================= Grid point 22 (16/84) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 8.765 -8.765 -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 -2.731) 13.842 4.408 ( -4.249 4.249 0.975) 6.087 4.927 ( 4.001 -4.001 8.222) 9.981 6.052 ( -2.652 2.652 1.834) 4.175 6.137 ( 3.200 -3.200 7.103) 8.422 9.246 ( -12.164 12.164 4.847) 17.872 ======================= Grid point 23 (17/84) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 10.598 -10.598 -24.874) 29.040 2.250 ( 21.168 -21.168 -2.144) 30.012 3.005 ( 24.980 -24.980 -8.273) 36.282 4.339 ( -8.330 8.330 -2.148) 11.974 4.523 ( -4.520 4.520 -0.239) 6.396 4.908 ( 4.845 -4.845 6.673) 9.564 6.140 ( -2.693 2.693 1.651) 4.151 6.158 ( 0.237 -0.237 2.979) 2.998 9.577 ( -10.131 10.131 4.633) 15.058 ======================= Grid point 24 (18/84) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -20.828) 27.410 1.698 ( 22.567 -22.567 -1.979) 31.976 2.276 ( 28.521 -28.521 -5.403) 40.695 4.496 ( -6.450 6.450 -1.215) 9.202 4.613 ( -3.385 3.385 -0.620) 4.828 4.861 ( 4.212 -4.212 3.725) 7.026 6.192 ( -1.294 1.294 0.428) 1.879 6.214 ( -2.035 2.035 0.999) 3.046 9.828 ( -7.014 7.014 2.684) 10.276 ======================= Grid point 25 (19/84) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 14.397 -14.397 -0.000) 20.360 1.132 ( 23.378 -23.378 -0.000) 33.061 1.527 ( 30.816 -30.816 -0.000) 43.580 4.619 ( -4.398 4.398 0.000) 6.219 4.674 ( -2.172 2.172 0.000) 3.071 4.797 ( 2.954 -2.954 -0.000) 4.178 6.230 ( -1.728 1.728 0.000) 2.444 6.258 ( -1.145 1.145 0.000) 1.619 9.976 ( -4.102 4.102 0.000) 5.801 ======================= Grid point 28 (20/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 0.000 18.588) 18.588 0.917 ( -0.000 0.000 18.588) 18.588 2.516 ( -0.000 0.000 50.668) 50.668 4.287 ( 0.000 -0.000 -18.052) 18.052 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 -4.210) 4.210 6.170 ( 0.000 -0.000 -4.210) 4.210 9.955 ( 0.000 -0.000 -4.993) 4.993 ======================= Grid point 29 (21/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -9.623 9.623 15.946) 20.964 1.351 ( -16.082 16.082 15.695) 27.634 3.125 ( -1.059 1.059 48.000) 48.024 4.061 ( -1.220 1.220 -22.121) 22.188 4.852 ( 2.351 -2.351 3.728) 4.995 4.890 ( -0.589 0.589 4.305) 4.385 6.116 ( 0.084 -0.084 -4.495) 4.497 6.134 ( -1.217 1.217 -4.272) 4.605 9.828 ( 4.586 -4.586 -7.024) 9.560 ======================= Grid point 30 (22/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -13.351 13.351 12.580) 22.688 1.971 ( -20.086 20.086 13.058) 31.263 3.682 ( 0.174 -0.174 34.122) 34.123 3.835 ( -3.510 3.510 -16.634) 17.359 4.807 ( 4.815 -4.815 2.937) 7.416 4.962 ( -0.364 0.364 5.572) 5.596 6.059 ( 0.290 -0.290 -4.135) 4.156 6.129 ( -1.855 1.855 -2.152) 3.393 9.570 ( 8.250 -8.250 -10.074) 15.415 ======================= Grid point 31 (23/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -14.454 14.454 9.874) 22.701 2.591 ( -19.147 19.147 10.890) 29.185 3.530 ( -1.739 1.739 -26.773) 26.885 4.222 ( -1.577 1.577 34.684) 34.756 4.687 ( 7.431 -7.431 1.321) 10.592 5.025 ( 1.592 -1.592 6.395) 6.780 6.004 ( 0.600 -0.600 -3.142) 3.255 6.189 ( -2.648 2.648 4.098) 5.552 9.204 ( 10.006 -10.006 -13.473) 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: 1.64e-04 1.64e-04 3.36e-05 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 7.827) 21.394 3.128 ( -14.852 14.852 8.379) 22.614 3.237 ( -2.891 2.891 -29.268) 29.552 4.480 ( 10.007 -10.007 -0.973) 14.186 4.620 ( -0.443 0.443 27.160) 27.167 5.017 ( 5.257 -5.257 5.384) 9.178 5.960 ( 0.608 -0.608 -1.694) 1.899 6.360 ( -1.944 1.944 14.083) 14.349 8.803 ( 7.622 -7.622 -16.008) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 0.200 -0.200 -28.518) 28.520 3.035 ( -11.989 11.989 6.546) 18.174 3.563 ( -13.110 13.110 4.791) 19.149 4.190 ( 11.579 -11.579 -3.577) 16.761 4.820 ( 4.773 -4.773 2.971) 7.374 4.967 ( 5.493 -5.493 19.689) 21.166 5.940 ( -0.003 0.003 -0.252) 0.252 6.555 ( 4.714 -4.714 20.156) 21.230 8.530 ( -1.983 1.983 -14.715) 14.980 ======================= Grid point 34 (26/84) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -26.691) 26.941 3.322 ( -3.048 3.048 6.476) 7.779 3.879 ( -8.877 8.877 3.681) 13.083 3.884 ( 6.476 -6.476 -6.365) 11.153 4.579 ( 11.154 -11.154 -4.991) 16.545 5.110 ( 4.239 -4.239 17.708) 18.696 5.956 ( -1.128 1.128 0.706) 1.744 6.561 ( 12.324 -12.324 15.844) 23.554 8.593 ( -13.401 13.401 -6.712) 20.106 ======================= Grid point 35 (27/84) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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) 23.736 3.185 ( 16.476 -16.476 1.936) 23.381 3.886 ( -9.331 9.331 -3.332) 13.610 3.986 ( 9.965 -9.965 2.834) 14.375 4.291 ( 0.104 -0.104 -6.481) 6.483 5.163 ( 5.651 -5.651 11.086) 13.666 6.008 ( -2.308 2.308 1.000) 3.414 6.410 ( 11.167 -11.167 8.638) 18.001 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 9.979 -9.979 -14.070) 19.927 2.737 ( 20.433 -20.433 -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 ( -6.427 6.427 -1.227) 9.172 5.114 ( 6.173 -6.173 4.980) 10.051 6.084 ( -2.980 2.980 0.707) 4.273 6.270 ( 6.110 -6.110 3.180) 9.207 9.320 ( -14.377 14.377 1.440) 20.384 ======================= Grid point 37 (29/84) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 13.296 -13.296 -0.000) 18.804 2.224 ( 21.953 -21.953 -0.000) 31.047 2.912 ( 26.590 -26.590 -0.000) 37.604 4.312 ( -8.284 8.284 0.000) 11.715 4.510 ( -4.806 4.806 0.000) 6.796 5.002 ( 5.463 -5.463 -0.000) 7.726 6.160 ( -2.839 2.839 0.000) 4.015 6.197 ( 1.621 -1.621 -0.000) 2.292 9.632 ( -10.686 10.686 0.000) 15.112 ======================= Grid point 42 (30/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 17.251) 17.251 1.349 ( -0.000 0.000 17.251) 17.251 3.689 ( -0.000 0.000 46.949) 46.949 3.758 ( 0.000 -0.000 -25.884) 25.884 4.923 ( -0.000 0.000 3.220) 3.220 4.923 ( -0.000 0.000 3.220) 3.220 6.061 ( 0.000 -0.000 -4.561) 4.561 6.061 ( 0.000 -0.000 -4.561) 4.561 9.797 ( 0.000 -0.000 -8.230) 8.230 ======================= Grid point 43 (31/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -6.896 6.896 15.106) 17.981 1.718 ( -13.183 13.183 14.589) 23.673 3.443 ( -1.218 1.218 -28.939) 28.991 4.228 ( 0.635 -0.635 43.538) 43.548 4.926 ( 2.483 -2.483 2.088) 4.086 4.984 ( -2.036 2.036 3.274) 4.360 6.011 ( -0.123 0.123 -3.951) 3.955 6.035 ( -2.174 2.174 -3.647) 4.771 9.621 ( 5.467 -5.467 -10.224) 12.818 ======================= Grid point 44 (32/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -10.598 10.598 12.140) 19.288 2.256 ( -17.952 17.952 10.347) 27.416 3.126 ( -2.267 2.267 -30.846) 31.012 4.688 ( 2.124 -2.124 38.203) 38.321 4.850 ( 5.186 -5.186 0.422) 7.346 5.092 ( -2.249 2.249 5.086) 5.999 5.973 ( -0.101 0.101 -2.844) 2.848 6.098 ( -5.713 5.713 -0.401) 8.089 9.295 ( 10.009 -10.009 -12.663) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -12.265 12.265 9.431) 19.744 2.761 ( -12.558 12.558 -9.079) 19.946 2.842 ( -8.234 8.234 -16.303) 20.035 4.684 ( 8.119 -8.119 -1.478) 11.577 5.021 ( 4.300 -4.300 27.401) 28.068 5.187 ( 1.258 -1.258 9.862) 10.022 5.947 ( 0.031 -0.031 -1.540) 1.541 6.332 ( -10.610 10.610 7.239) 16.660 8.855 ( 12.186 -12.186 -15.363) 23.088 ======================= Grid point 46 (34/84) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -29.149) 29.400 2.818 ( -12.603 12.603 7.183) 19.216 3.251 ( -15.993 15.993 2.299) 22.735 4.426 ( 11.027 -11.027 -3.129) 15.905 5.049 ( 7.768 -7.768 5.397) 12.239 5.339 ( 4.492 -4.492 22.928) 23.792 5.935 ( -0.045 0.045 -0.410) 0.414 6.743 ( -9.715 9.715 16.955) 21.822 8.386 ( 8.502 -8.502 -18.554) 22.110 ======================= Grid point 47 (35/84) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -1.218 1.218 -23.483) 23.546 3.189 ( -11.779 11.779 5.641) 17.587 3.624 ( -13.742 13.742 0.704) 19.447 4.087 ( 13.340 -13.340 -4.329) 19.355 4.846 ( 11.971 -11.971 0.877) 16.953 5.452 ( 6.195 -6.195 16.684) 18.844 5.942 ( -0.574 0.574 0.253) 0.851 7.039 ( 7.638 -7.638 19.355) 22.165 8.147 ( -10.291 10.291 -16.731) 22.175 ======================= Grid point 48 (36/84) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 1.738 -1.738 -13.525) 13.747 3.495 ( -4.095 4.095 7.477) 9.457 3.711 ( 8.872 -8.872 -7.531) 14.634 3.932 ( -11.231 11.231 0.849) 15.905 4.504 ( 16.194 -16.194 -1.351) 22.942 5.438 ( 7.159 -7.159 7.841) 12.805 5.970 ( -1.511 1.511 0.363) 2.168 6.848 ( 17.066 -17.066 6.830) 25.082 8.455 ( -21.149 21.149 -3.703) 30.138 ======================= Grid point 49 (37/84) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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) 8.496 3.212 ( 19.010 -19.010 -0.000) 26.884 3.841 ( -11.176 11.176 0.000) 15.805 4.047 ( 20.495 -20.495 -0.000) 28.985 4.186 ( -9.089 9.089 0.000) 12.853 5.309 ( 7.173 -7.173 -0.000) 10.144 6.021 ( -2.484 2.484 0.000) 3.513 6.518 ( 12.657 -12.657 -0.000) 17.899 8.928 ( -18.733 18.733 0.000) 26.492 ======================= Grid point 56 (38/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -31.152) 31.152 4.747 ( -0.000 0.000 40.831) 40.831 4.973 ( -0.000 0.000 0.800) 0.800 4.973 ( -0.000 0.000 0.800) 0.800 5.966 ( 0.000 -0.000 -3.115) 3.115 5.966 ( 0.000 -0.000 -3.115) 3.115 9.561 ( 0.000 -0.000 -11.287) 11.287 ======================= Grid point 57 (39/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -5.463 5.463 12.296) 14.522 2.034 ( -10.558 10.558 11.341) 18.750 2.704 ( -1.363 1.363 -31.754) 31.813 4.943 ( 2.661 -2.661 -0.615) 3.813 5.038 ( -4.620 4.620 1.217) 6.645 5.188 ( 1.853 -1.853 35.831) 35.926 5.938 ( -0.245 0.245 -2.001) 2.031 5.969 ( -3.060 3.060 -1.793) 4.684 9.346 ( 6.094 -6.094 -12.386) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -9.085 9.085 9.226) 15.817 2.359 ( -3.887 3.887 -24.951) 25.550 2.476 ( -13.680 13.680 1.315) 19.391 4.830 ( 5.605 -5.605 -1.777) 8.124 5.191 ( -4.056 4.056 3.579) 6.762 5.512 ( 3.397 -3.397 28.988) 29.383 5.928 ( -0.320 0.320 -1.001) 1.099 6.106 ( -9.934 9.934 0.940) 14.080 8.980 ( 11.462 -11.462 -12.956) 20.751 ======================= Grid point 59 (41/84) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -3.268 3.268 -24.196) 24.633 2.612 ( -11.187 11.187 6.138) 16.970 2.887 ( -15.901 15.901 2.005) 22.576 4.632 ( 8.769 -8.769 -2.306) 12.613 5.244 ( 3.366 -3.366 3.108) 5.685 5.720 ( 4.670 -4.670 20.966) 21.982 5.927 ( -0.270 0.270 -0.303) 0.487 6.503 ( -19.332 19.332 6.306) 28.058 8.500 ( 15.246 -15.246 -12.971) 25.162 ======================= Grid point 60 (42/84) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -3.044 3.044 -13.911) 14.562 2.949 ( -12.190 12.190 3.140) 17.523 3.274 ( -15.359 15.359 0.202) 21.722 4.358 ( 11.888 -11.888 -1.858) 16.914 5.119 ( 8.921 -8.921 1.303) 12.683 5.774 ( 6.534 -6.534 10.438) 13.941 5.933 ( -0.335 0.335 0.032) 0.475 7.128 ( -21.428 21.428 13.039) 32.990 7.960 ( 15.580 -15.580 -14.315) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 343 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -1.430 1.430 0.000) 2.022 3.266 ( -12.474 12.474 0.000) 17.641 3.628 ( -13.950 13.950 0.000) 19.728 4.026 ( 14.707 -14.707 -0.000) 20.798 4.859 ( 13.214 -13.214 -0.000) 18.687 5.666 ( 7.430 -7.430 -0.000) 10.507 5.945 ( -0.748 0.748 0.000) 1.057 7.361 ( 20.790 -20.790 -0.000) 29.401 7.853 ( -25.618 25.618 0.000) 36.230 ======================= Grid point 70 (44/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 10.344) 10.344 2.040 ( -0.000 0.000 10.344) 10.344 2.312 ( 0.000 -0.000 -30.309) 30.309 4.963 ( 0.000 -0.000 -1.394) 1.394 4.963 ( 0.000 -0.000 -1.394) 1.394 5.614 ( -0.000 0.000 30.504) 30.504 5.917 ( 0.000 -0.000 -1.070) 1.070 5.917 ( 0.000 -0.000 -1.070) 1.070 9.274 ( 0.000 -0.000 -11.980) 11.980 ======================= Grid point 71 (45/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -24.767) 24.844 2.205 ( -4.848 4.848 7.152) 9.908 2.252 ( -8.446 8.446 6.067) 13.398 4.910 ( 2.842 -2.842 -1.624) 4.335 5.048 ( -7.696 7.696 -0.108) 10.884 5.882 ( 1.945 -1.945 15.853) 16.090 5.911 ( -0.269 0.269 -0.435) 0.578 5.965 ( -2.833 2.833 6.114) 7.310 9.061 ( 6.497 -6.497 -10.225) 13.746 ======================= Grid point 72 (46/84) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -14.454) 14.993 2.432 ( -8.530 8.530 3.549) 12.575 2.561 ( -12.904 12.904 1.986) 18.357 4.788 ( 5.929 -5.929 -1.180) 8.467 5.249 ( -5.749 5.749 1.249) 8.225 5.917 ( -0.382 0.382 -0.118) 0.553 6.015 ( 0.913 -0.913 10.739) 10.817 6.137 ( -9.820 9.820 1.801) 14.004 8.729 ( 12.553 -12.553 -6.427) 18.881 ======================= Grid point 73 (47/84) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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) 4.947 2.689 ( -10.937 10.937 0.000) 15.467 2.909 ( -15.022 15.022 0.000) 21.244 4.600 ( 9.074 -9.074 -0.000) 12.833 5.281 ( 3.404 -3.404 -0.000) 4.814 5.925 ( -0.348 0.348 0.000) 0.492 5.989 ( 5.638 -5.638 -0.000) 7.974 6.591 ( -24.253 24.253 0.000) 34.300 8.323 ( 17.584 -17.584 -0.000) 24.867 ======================= Grid point 85 (48/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.000 -0.000 -14.895) 14.895 2.213 ( -0.000 0.000 3.810) 3.810 2.213 ( -0.000 0.000 3.810) 3.810 4.928 ( 0.000 -0.000 -0.990) 0.990 4.928 ( 0.000 -0.000 -0.990) 0.990 5.905 ( 0.000 -0.000 -0.118) 0.118 5.905 ( 0.000 -0.000 -0.118) 0.118 6.146 ( -0.000 0.000 12.269) 12.269 9.041 ( 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: 1.64e-04 1.64e-04 3.36e-05 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 ( -7.404 7.404 0.000) 10.471 4.887 ( 2.931 -2.931 -0.000) 4.144 5.045 ( -9.121 9.121 0.000) 12.899 5.908 ( -0.265 0.265 0.000) 0.375 5.932 ( -2.850 2.850 0.000) 4.030 6.195 ( 2.080 -2.080 -0.000) 2.942 8.924 ( 6.666 -6.666 -0.000) 9.427 ======================= Grid point 202 (50/84) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.000 10.435 16.792) 19.770 1.468 ( -0.000 35.307 12.100) 37.323 2.573 ( -0.000 5.637 47.511) 47.844 4.314 ( 0.000 2.001 -17.884) 17.996 4.736 ( 0.000 -8.077 4.037) 9.030 4.885 ( -0.000 3.888 4.173) 5.704 6.174 ( 0.000 0.432 -2.834) 2.866 6.186 ( 0.000 0.508 -4.394) 4.423 9.855 ( 0.000 -7.506 -6.197) 9.734 ======================= Grid point 203 (51/84) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -15.541 10.385 13.651) 23.146 2.052 ( -3.631 33.689 11.724) 35.855 3.199 ( -1.753 6.240 42.529) 43.020 4.112 ( -1.307 2.699 -21.605) 21.812 4.672 ( -0.406 -11.622 4.344) 12.414 4.974 ( 3.564 5.179 4.898) 7.969 6.123 ( 1.165 -0.073 -4.529) 4.677 6.169 ( 0.296 2.286 -0.945) 2.491 9.631 ( 2.980 -11.173 -9.431) 14.921 ======================= Grid point 204 (52/84) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -21.397 8.900 9.818) 25.167 2.624 ( -4.661 28.668 12.308) 31.545 3.724 ( 0.710 4.738 19.419) 20.001 3.936 ( -5.298 4.395 -8.695) 11.090 4.567 ( 0.299 -14.196 3.761) 14.689 5.034 ( 7.028 4.740 5.299) 9.997 6.050 ( 1.172 -0.935 -4.018) 4.288 6.208 ( 3.530 5.508 3.808) 7.569 9.299 ( 4.307 -13.783 -12.894) 19.359 ======================= Grid point 205 (53/84) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -23.648 7.016 6.456) 25.497 3.118 ( -2.904 19.499 11.832) 22.992 3.596 ( -0.875 5.449 -25.232) 25.829 4.265 ( -1.909 -3.933 22.933) 23.346 4.443 ( -0.009 -6.518 4.793) 8.091 5.030 ( 10.525 1.960 4.337) 11.552 5.984 ( 1.000 -1.083 -2.557) 2.951 6.312 ( 7.859 7.892 11.153) 15.762 8.919 ( 2.290 -13.291 -15.055) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -23.591 4.976 3.628) 24.381 3.195 ( 2.515 -2.991 -16.768) 17.218 3.590 ( -3.558 15.085 -2.627) 15.720 4.184 ( 4.597 -12.691 4.652) 14.277 4.688 ( -2.475 5.294 15.519) 16.583 4.924 ( 14.465 -1.827 2.808) 14.848 5.945 ( 0.376 -0.468 -0.878) 1.063 6.439 ( 13.455 4.454 16.333) 21.625 8.630 ( -4.881 -6.176 -13.018) 15.212 ======================= Grid point 216 (55/84) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 7.517 15.632) 17.346 1.776 ( -0.000 30.287 13.385) 33.113 3.693 ( -0.000 0.572 45.239) 45.243 3.787 ( 0.000 2.328 -25.823) 25.927 4.838 ( 0.000 -7.313 4.183) 8.425 4.983 ( -0.000 4.752 3.611) 5.968 6.069 ( 0.000 0.400 -4.966) 4.982 6.102 ( -0.000 3.731 -2.943) 4.752 9.672 ( 0.000 -9.958 -9.129) 13.509 ======================= Grid point 217 (56/84) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -12.665 6.763 11.914) 18.658 2.331 ( -4.230 31.775 11.554) 34.074 3.497 ( -0.806 3.137 -28.592) 28.775 4.209 ( 0.029 -0.442 40.240) 40.243 4.776 ( 1.104 -10.641 3.950) 11.404 5.082 ( 1.946 5.879 3.827) 7.280 6.013 ( 0.176 -0.072 -4.114) 4.118 6.159 ( -0.367 8.674 0.164) 8.684 9.374 ( 3.751 -14.575 -11.968) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -20.173 4.530 7.801) 22.098 2.886 ( -5.051 29.312 9.621) 31.262 3.197 ( -1.374 3.531 -30.315) 30.551 4.635 ( 1.106 -1.692 33.581) 33.642 4.642 ( 3.582 -13.296 2.235) 13.950 5.150 ( 5.223 3.667 4.308) 7.700 5.968 ( 0.168 -0.384 -2.468) 2.504 6.339 ( -0.197 14.008 6.859) 15.599 8.963 ( 5.114 -17.036 -15.036) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( -24.447 1.919 3.933) 24.836 2.891 ( -1.370 3.059 -29.573) 29.762 3.365 ( -3.268 24.450 7.336) 25.735 4.425 ( 6.283 -13.950 -0.872) 15.324 4.933 ( 4.201 -2.622 23.795) 24.305 5.140 ( 8.618 -0.569 6.462) 10.786 5.942 ( 0.208 -0.283 -0.838) 0.908 6.642 ( 2.227 13.380 15.503) 20.599 8.527 ( 1.295 -13.697 -17.516) 22.274 ======================= Grid point 220 (59/84) ======================= q-point: (-0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -0.585 1.104 -27.533) 27.561 2.930 ( -25.884 0.223 2.106) 25.971 3.685 ( 0.441 8.071 5.902) 10.008 4.177 ( 7.614 -3.439 -4.179) 9.342 4.920 ( 16.637 -2.262 2.955) 17.049 5.205 ( 3.306 -5.357 18.876) 19.898 5.937 ( -0.267 0.116 0.179) 0.342 6.858 ( 11.315 -2.348 17.464) 20.941 8.298 ( -10.777 3.244 -14.484) 18.343 ======================= Grid point 221 (60/84) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 2.705 -1.331 -22.425) 22.627 3.252 ( -23.587 -1.919 2.110) 23.758 3.554 ( 4.413 -23.005 -0.592) 23.432 4.210 ( 4.902 21.263 -1.252) 21.856 4.651 ( 23.713 -3.920 -0.392) 24.038 5.284 ( 3.956 -7.019 12.966) 15.266 5.957 ( -1.603 0.587 0.516) 1.783 6.721 ( 14.102 -16.463 8.875) 23.424 8.521 ( -17.553 18.675 -3.780) 25.906 ======================= Grid point 222 (61/84) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 6.898 -4.948 -13.168) 15.667 3.082 ( 11.154 -28.518 -0.481) 30.626 3.583 ( -27.441 -3.821 -0.354) 27.708 4.242 ( 31.955 -3.498 -0.207) 32.147 4.412 ( 4.414 18.416 -1.241) 18.978 5.251 ( 4.841 -7.891 5.706) 10.874 6.002 ( -3.338 0.944 0.417) 3.494 6.451 ( 8.627 -15.146 3.126) 17.709 8.954 ( -15.995 19.808 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 11.485 -8.798 -0.000) 14.467 2.571 ( 11.118 -32.774 -0.000) 34.609 3.750 ( 38.571 -5.507 -0.000) 38.962 3.858 ( -25.109 -3.173 -0.000) 25.309 4.562 ( 4.715 15.588 0.000) 16.285 5.131 ( 4.997 -7.202 -0.000) 8.765 6.065 ( -4.556 0.970 0.000) 4.658 6.253 ( 3.057 -8.940 -0.000) 9.448 9.351 ( -12.683 16.127 0.000) 20.517 ======================= Grid point 230 (63/84) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 4.093 12.735) 13.377 2.093 ( -0.000 26.510 12.699) 29.394 3.097 ( 0.000 2.481 -31.056) 31.155 4.716 ( -0.000 -2.427 39.603) 39.677 4.925 ( 0.000 -5.087 2.897) 5.854 5.042 ( -0.000 5.543 1.110) 5.653 5.968 ( 0.000 0.152 -3.115) 3.119 6.040 ( -0.000 7.096 -2.089) 7.398 9.419 ( 0.000 -11.621 -11.882) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -12.167 2.042 8.541) 15.005 2.591 ( -2.308 29.999 9.553) 31.568 2.765 ( -1.347 3.664 -31.101) 31.345 4.847 ( 5.107 -7.899 1.769) 9.572 5.105 ( 1.977 -4.177 32.654) 32.979 5.152 ( -3.060 5.010 3.101) 6.639 5.944 ( -0.149 0.250 -1.490) 1.518 6.176 ( -2.705 15.116 1.085) 15.394 9.064 ( 4.662 -16.946 -13.539) 22.186 ======================= Grid point 232 (65/84) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -19.689 -0.576 1.631) 19.765 2.471 ( -3.248 4.306 -26.182) 26.731 3.085 ( -1.844 30.065 6.756) 30.869 4.658 ( 8.261 -11.156 -0.624) 13.896 5.218 ( 4.269 1.241 3.857) 5.886 5.390 ( 0.553 -6.538 25.513) 26.343 5.939 ( 0.357 0.409 -0.037) 0.544 6.515 ( -7.513 22.630 7.287) 24.933 8.594 ( 7.206 -20.009 -15.147) 26.110 ======================= Grid point 233 (66/84) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -2.127 3.669 -23.466) 23.846 2.649 ( -26.383 -2.259 2.021) 26.556 3.512 ( 0.348 28.070 4.777) 28.476 4.372 ( 10.123 -14.394 -2.856) 17.827 5.156 ( 11.990 -1.219 2.256) 12.261 5.547 ( 1.588 -8.806 17.882) 19.996 5.941 ( 0.749 0.420 0.632) 1.066 7.021 ( -7.296 19.371 15.561) 25.896 8.092 ( 3.967 -15.574 -18.122) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -0.352 2.348 -13.545) 13.752 2.967 ( -29.314 -3.607 0.795) 29.546 3.840 ( 4.271 11.856 6.905) 14.370 4.032 ( 9.148 -4.998 -7.036) 12.577 4.962 ( 19.633 -2.538 0.847) 19.814 5.566 ( 3.072 -9.913 8.733) 13.564 5.946 ( 0.002 0.372 0.392) 0.541 7.222 ( 12.886 -18.776 10.945) 25.266 7.974 ( -18.005 21.597 -10.409) 29.983 ======================= Grid point 235 (68/84) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 2.761 -0.653 -0.000) 2.838 3.281 ( -29.536 -3.877 -0.000) 29.789 3.547 ( 11.305 -25.793 -0.000) 28.161 4.185 ( 3.601 24.514 0.000) 24.777 4.650 ( 26.869 -3.536 -0.000) 27.101 5.453 ( 4.329 -9.754 -0.000) 10.672 5.964 ( -1.742 0.558 0.000) 1.829 6.831 ( 12.754 -22.497 -0.000) 25.861 8.472 ( -18.990 25.211 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -0.000 0.256 8.036) 8.040 2.348 ( 0.000 2.882 -29.692) 29.831 2.363 ( -0.000 24.468 9.354) 26.195 4.974 ( 0.000 -1.522 1.235) 1.960 5.037 ( -0.000 6.042 -1.213) 6.163 5.555 ( -0.000 -4.671 29.141) 29.513 5.927 ( -0.000 0.750 -0.134) 0.762 6.005 ( -0.000 9.238 -0.920) 9.284 9.120 ( 0.000 -12.633 -12.326) 17.650 ======================= Grid point 245 (70/84) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -22.438) 22.754 2.206 ( -11.631 -1.019 2.369) 11.913 2.787 ( -0.285 29.487 5.859) 30.065 4.860 ( 10.208 -4.569 -0.297) 11.188 5.186 ( -8.136 3.852 1.043) 9.062 5.764 ( 0.426 -6.830 17.960) 19.219 5.952 ( 1.481 1.069 3.580) 4.019 6.204 ( -5.602 19.847 1.042) 20.649 8.757 ( 5.617 -18.500 -10.934) 22.212 ======================= Grid point 246 (71/84) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -2.207 4.516 -13.959) 14.837 2.412 ( -22.010 -3.494 1.482) 22.335 3.200 ( 0.910 31.394 2.622) 31.517 4.633 ( 11.621 -10.007 -0.880) 15.361 5.267 ( 1.077 -0.372 0.935) 1.474 5.827 ( -0.634 -7.677 7.500) 10.751 5.980 ( 3.318 -0.465 3.988) 5.209 6.657 ( -14.862 29.371 3.703) 33.125 8.295 ( 10.406 -23.099 -7.836) 26.519 ======================= Grid point 247 (72/84) ======================= q-point: (-0.31 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -1.908 4.198 0.000) 4.611 2.675 ( -27.667 -4.194 -0.000) 27.983 3.575 ( 1.921 31.000 0.000) 31.059 4.329 ( 11.760 -15.934 -0.000) 19.803 5.181 ( 11.336 -1.821 -0.000) 11.481 5.770 ( 0.980 -9.993 -0.000) 10.041 5.960 ( 2.388 0.215 0.000) 2.398 7.285 ( -20.724 31.656 0.000) 37.836 7.789 ( 14.307 -26.328 -0.000) 29.964 ======================= Grid point 258 (73/84) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -14.573) 14.873 2.190 ( -0.000 -1.934 2.879) 3.469 2.521 ( -0.000 23.570 3.495) 23.827 4.990 ( 0.000 1.478 0.247) 1.499 5.006 ( -0.000 6.292 -0.910) 6.358 5.896 ( 0.000 -1.014 0.980) 1.411 5.992 ( -0.000 9.989 -0.195) 9.991 6.102 ( -0.000 -3.365 11.125) 11.622 8.882 ( 0.000 -13.176 -6.102) 14.520 ======================= Grid point 259 (74/84) ======================= q-point: (-0.38 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -1.415 4.232 0.000) 4.462 2.252 ( -12.720 -3.330 -0.000) 13.149 2.859 ( 0.679 29.407 0.000) 29.414 4.853 ( 12.296 -3.194 -0.000) 12.704 5.199 ( -10.429 3.116 0.000) 10.885 5.894 ( -0.788 -1.800 -0.000) 1.965 6.098 ( 2.771 -3.653 -0.000) 4.585 6.218 ( -6.846 21.140 0.000) 22.221 8.611 ( 6.149 -19.176 -0.000) 20.137 ======================= Grid point 403 (75/84) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -0.000 3.492 7.975) 8.706 2.832 ( -0.000 32.337 10.698) 34.061 3.179 ( 0.000 4.123 -30.745) 31.020 4.651 ( -0.000 -2.363 35.500) 35.578 4.679 ( 0.000 -15.802 4.722) 16.493 5.222 ( -0.000 9.015 2.244) 9.290 5.970 ( 0.000 -0.021 -2.776) 2.776 6.337 ( -0.000 17.437 3.750) 17.835 9.027 ( 0.000 -20.435 -14.225) 24.899 ======================= Grid point 404 (76/84) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -12.901 -0.197 3.649) 13.409 2.864 ( -0.646 4.528 -30.855) 31.192 3.334 ( -0.228 29.808 9.683) 31.342 4.504 ( 1.172 -20.155 3.383) 20.471 4.993 ( 0.988 -4.085 28.885) 29.189 5.329 ( 5.196 9.241 1.581) 10.719 5.949 ( 0.259 0.109 -0.737) 0.789 6.664 ( 0.039 23.944 8.631) 25.452 8.562 ( 1.064 -24.126 -16.357) 29.167 ======================= Grid point 405 (77/84) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -21.956 -2.567 -0.277) 22.107 2.571 ( -1.307 3.936 -27.470) 27.781 3.749 ( 3.375 20.946 8.748) 22.949 4.268 ( 0.997 -17.860 0.153) 17.889 5.219 ( 2.822 -5.323 21.625) 22.449 5.342 ( 11.661 7.149 1.030) 13.717 5.945 ( 0.733 0.078 0.602) 0.952 7.056 ( 4.650 17.845 13.381) 22.784 8.099 ( -5.399 -17.447 -17.429) 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: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -0.000 -1.334 3.948) 4.167 2.440 ( -0.000 4.604 -29.062) 29.424 3.068 ( -0.000 31.827 8.516) 32.947 4.778 ( 0.000 -15.331 3.339) 15.691 5.234 ( -0.000 9.701 -0.565) 9.717 5.410 ( -0.000 -6.677 26.332) 27.166 5.946 ( 0.000 0.685 0.771) 1.031 6.422 ( -0.000 24.761 3.096) 24.954 8.685 ( 0.000 -23.193 -13.685) 26.929 ======================= Grid point 418 (79/84) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -9.411 -1.450 -5.997) 11.254 2.209 ( -4.416 2.811 -16.315) 17.134 3.533 ( 0.735 30.936 6.369) 31.594 4.561 ( 4.814 -19.970 1.337) 20.586 5.334 ( 2.274 8.402 -0.375) 8.712 5.575 ( 1.559 -8.178 17.678) 19.540 5.968 ( 0.948 0.417 2.176) 2.410 6.842 ( -5.089 30.641 5.814) 31.600 8.199 ( 3.059 -27.287 -12.863) 30.322 ======================= Grid point 419 (80/84) ======================= q-point: (-0.31 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -1.433 4.572 -13.069) 13.920 2.311 ( -22.318 -4.676 -0.353) 22.805 3.932 ( 2.893 26.240 5.400) 26.946 4.232 ( 6.936 -20.905 -2.246) 22.140 5.347 ( 10.305 6.461 -0.084) 12.164 5.604 ( 1.827 -9.900 8.772) 13.353 5.974 ( 1.850 -0.181 1.376) 2.313 7.357 ( -3.850 17.321 11.887) 21.357 7.706 ( -1.562 -15.282 -14.622) 21.208 ======================= Grid point 420 (81/84) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 0.546 3.319 0.000) 3.364 2.559 ( -28.650 -5.125 -0.000) 29.105 3.798 ( 9.398 -27.572 -0.000) 29.130 4.271 ( 3.122 26.005 0.000) 26.192 5.237 ( 20.183 5.512 0.000) 20.922 5.508 ( 1.214 -11.286 -0.000) 11.351 5.958 ( 1.251 -0.317 -0.000) 1.291 7.101 ( 9.282 -29.988 -0.000) 31.392 8.038 ( -16.554 30.070 0.000) 34.325 ======================= Grid point 431 (82/84) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 -13.542) 14.327 2.122 ( -0.000 -3.592 0.806) 3.681 3.215 ( -0.000 31.940 3.291) 32.109 4.833 ( -0.000 -14.969 1.200) 15.017 5.211 ( -0.000 10.168 -0.778) 10.198 5.823 ( 0.000 -5.779 6.346) 8.583 6.024 ( 0.000 -2.099 5.401) 5.795 6.476 ( -0.000 28.946 1.199) 28.971 8.423 ( 0.000 -24.645 -6.649) 25.526 ======================= Grid point 432 (83/84) ======================= q-point: (-0.31 -0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 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 ( -12.747 -4.715 -0.000) 13.591 3.614 ( 0.951 31.842 0.000) 31.857 4.575 ( 7.039 -19.914 -0.000) 21.122 5.327 ( 1.114 7.989 0.000) 8.066 5.782 ( 0.912 -7.609 -0.000) 7.663 6.019 ( 1.616 -1.657 -0.000) 2.315 6.918 ( -8.601 33.696 0.000) 34.776 8.025 ( 5.071 -29.094 -0.000) 29.533 ======================= Grid point 605 (84/84) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 3.36e-05 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -0.000 -0.578 -5.916) 5.945 2.058 ( -0.000 0.929 -7.562) 7.619 3.967 ( -0.000 29.530 4.004) 29.800 4.324 ( -0.000 -26.390 1.155) 26.415 5.437 ( 0.000 5.135 0.029) 5.135 5.662 ( -0.000 -3.803 7.540) 8.445 6.004 ( 0.000 -0.041 1.823) 1.823 7.256 ( 0.000 33.932 3.378) 34.100 7.729 ( -0.000 -32.484 -7.703) 33.384 =================== 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 10.0 690.556 690.556 690.556 0.000 -0.000 -0.000 3/19773 20.0 188.180 188.180 188.180 0.000 -0.000 -0.000 3/19773 30.0 85.586 85.586 85.586 0.000 -0.000 -0.000 3/19773 40.0 50.101 50.101 50.101 0.000 -0.000 -0.000 3/19773 50.0 33.843 33.843 33.843 0.000 -0.000 -0.000 3/19773 60.0 25.100 25.100 25.100 0.000 -0.000 -0.000 3/19773 70.0 19.831 19.831 19.831 0.000 -0.000 -0.000 3/19773 80.0 16.372 16.372 16.372 0.000 -0.000 -0.000 3/19773 90.0 13.948 13.948 13.948 0.000 -0.000 -0.000 3/19773 100.0 12.163 12.163 12.163 0.000 -0.000 -0.000 3/19773 110.0 10.795 10.795 10.795 0.000 -0.000 -0.000 3/19773 120.0 9.714 9.714 9.714 0.000 -0.000 -0.000 3/19773 130.0 8.837 8.837 8.837 0.000 -0.000 -0.000 3/19773 140.0 8.110 8.110 8.110 0.000 -0.000 -0.000 3/19773 150.0 7.499 7.499 7.499 0.000 -0.000 -0.000 3/19773 160.0 6.976 6.976 6.976 0.000 -0.000 -0.000 3/19773 170.0 6.523 6.523 6.523 0.000 -0.000 -0.000 3/19773 180.0 6.128 6.128 6.128 0.000 -0.000 -0.000 3/19773 190.0 5.779 5.779 5.779 0.000 -0.000 -0.000 3/19773 200.0 5.469 5.469 5.469 0.000 -0.000 -0.000 3/19773 210.0 5.192 5.192 5.192 0.000 -0.000 -0.000 3/19773 220.0 4.942 4.942 4.942 0.000 -0.000 -0.000 3/19773 230.0 4.715 4.715 4.715 0.000 -0.000 -0.000 3/19773 240.0 4.509 4.509 4.509 0.000 -0.000 -0.000 3/19773 250.0 4.320 4.320 4.320 0.000 -0.000 -0.000 3/19773 260.0 4.147 4.147 4.147 0.000 -0.000 -0.000 3/19773 270.0 3.988 3.988 3.988 0.000 -0.000 -0.000 3/19773 280.0 3.840 3.840 3.840 0.000 -0.000 -0.000 3/19773 290.0 3.704 3.704 3.704 0.000 -0.000 -0.000 3/19773 300.0 3.576 3.576 3.576 0.000 -0.000 -0.000 3/19773 310.0 3.458 3.458 3.458 0.000 -0.000 -0.000 3/19773 320.0 3.347 3.347 3.347 0.000 -0.000 -0.000 3/19773 330.0 3.243 3.243 3.243 0.000 -0.000 -0.000 3/19773 340.0 3.145 3.145 3.145 0.000 -0.000 -0.000 3/19773 350.0 3.053 3.053 3.053 0.000 -0.000 -0.000 3/19773 360.0 2.967 2.967 2.967 0.000 -0.000 -0.000 3/19773 370.0 2.885 2.885 2.885 0.000 -0.000 -0.000 3/19773 380.0 2.808 2.808 2.808 0.000 -0.000 -0.000 3/19773 390.0 2.735 2.735 2.735 0.000 -0.000 -0.000 3/19773 400.0 2.665 2.665 2.665 0.000 -0.000 -0.000 3/19773 410.0 2.599 2.599 2.599 0.000 -0.000 -0.000 3/19773 420.0 2.536 2.536 2.536 0.000 -0.000 -0.000 3/19773 430.0 2.476 2.476 2.476 0.000 -0.000 -0.000 3/19773 440.0 2.419 2.419 2.419 0.000 -0.000 -0.000 3/19773 450.0 2.365 2.365 2.365 0.000 -0.000 -0.000 3/19773 460.0 2.313 2.313 2.313 0.000 -0.000 -0.000 3/19773 470.0 2.263 2.263 2.263 0.000 -0.000 -0.000 3/19773 480.0 2.216 2.216 2.216 0.000 -0.000 -0.000 3/19773 490.0 2.170 2.170 2.170 0.000 -0.000 -0.000 3/19773 500.0 2.126 2.126 2.126 0.000 -0.000 -0.000 3/19773 510.0 2.084 2.084 2.084 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 2.005 2.005 2.005 0.000 -0.000 -0.000 3/19773 540.0 1.967 1.967 1.967 0.000 -0.000 -0.000 3/19773 550.0 1.931 1.931 1.931 0.000 -0.000 -0.000 3/19773 560.0 1.896 1.896 1.896 0.000 -0.000 -0.000 3/19773 570.0 1.863 1.863 1.863 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 1.799 1.799 1.799 0.000 -0.000 -0.000 3/19773 600.0 1.769 1.769 1.769 0.000 -0.000 -0.000 3/19773 610.0 1.740 1.740 1.740 0.000 -0.000 -0.000 3/19773 620.0 1.712 1.712 1.712 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 1.658 1.658 1.658 0.000 -0.000 -0.000 3/19773 650.0 1.632 1.632 1.632 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 1.583 1.583 1.583 0.000 -0.000 -0.000 3/19773 680.0 1.560 1.560 1.560 0.000 -0.000 -0.000 3/19773 690.0 1.537 1.537 1.537 0.000 -0.000 -0.000 3/19773 700.0 1.515 1.515 1.515 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 1.473 1.473 1.473 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 1.433 1.433 1.433 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 1.395 1.395 1.395 0.000 -0.000 -0.000 3/19773 770.0 1.377 1.377 1.377 0.000 -0.000 -0.000 3/19773 780.0 1.359 1.359 1.359 0.000 -0.000 -0.000 3/19773 790.0 1.342 1.342 1.342 0.000 -0.000 -0.000 3/19773 800.0 1.325 1.325 1.325 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 1.277 1.277 1.277 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 1.247 1.247 1.247 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 1.218 1.218 1.218 0.000 -0.000 -0.000 3/19773 880.0 1.204 1.204 1.204 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 1.127 1.127 1.127 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 1.092 1.092 1.092 0.000 -0.000 -0.000 3/19773 980.0 1.081 1.081 1.081 0.000 -0.000 -0.000 3/19773 990.0 1.070 1.070 1.070 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 2026-01-09 03:07:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|