----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:03]------------------------- Compiled with OpenMP support (max 48 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 3.692301000000000 3.692301000000000 b 3.692301000000000 0.000000000000000 3.692301000000000 c 3.692301000000000 3.692301000000000 0.000000000000000 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *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 7.384602000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.384602000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.384602000000000 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 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 14.769204000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.769204000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.769204000000000 Atomic positions (fractional): *1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 -------------------------- Born effective charges -------------------------- 1 S -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 2 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 3 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- 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 (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 18:42:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:08]------------------------- Compiled with OpenMP support (max 48 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 3.692301000000000 3.692301000000000 b 3.692301000000000 0.000000000000000 3.692301000000000 c 3.692301000000000 3.692301000000000 0.000000000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.769204000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.769204000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.769204000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 -------------------------- Born effective charges -------------------------- 1 S -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 2 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 3 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 ---------------------------------------------------------------------------- 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 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:10]------------------------- Compiled with OpenMP support (max 48 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 3.692301000000000 3.692301000000000 b 3.692301000000000 0.000000000000000 3.692301000000000 c 3.692301000000000 3.692301000000000 0.000000000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 2 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.769204000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.769204000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.769204000000000 Atomic positions (fractional): 1 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.00000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.50000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.00000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.50000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.25000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.75000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.25000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.75000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 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 ---------------------------- 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 0.0000000 0.0000000 0.0000000 3.1620553 -------------------------- Born effective charges -------------------------- 1 S -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 0.0000000 0.0000000 0.0000000 -1.9399558 2 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 3 K 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 0.0000000 0.0000000 0.0000000 0.9699779 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzz) -0.00000000 (xzz) -0.00000000 (xzz) 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 ... [ 12 12 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.89, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 72 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 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -13.673 13.673 13.673) 23.683 0.464 ( -13.673 13.673 13.673) 23.683 0.809 ( -23.817 23.817 23.817) 41.252 3.805 ( 1.074 -1.074 -1.074) 1.861 3.805 ( 1.074 -1.074 -1.074) 1.861 3.823 ( 0.063 -0.063 -0.063) 0.109 4.978 ( 0.253 -0.253 -0.253) 0.439 4.978 ( 0.253 -0.253 -0.253) 0.439 6.867 ( 2.855 -2.855 -2.855) 4.946 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -13.232 13.232 13.232) 22.918 0.922 ( -13.232 13.232 13.232) 22.918 1.608 ( -23.310 23.310 23.310) 40.374 3.751 ( 2.094 -2.094 -2.094) 3.627 3.751 ( 2.094 -2.094 -2.094) 3.627 3.817 ( 0.320 -0.320 -0.320) 0.554 4.967 ( 0.366 -0.366 -0.366) 0.634 4.967 ( 0.366 -0.366 -0.366) 0.634 6.723 ( 5.637 -5.637 -5.637) 9.764 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -11.932 11.932 11.932) 20.668 1.350 ( -11.932 11.932 11.932) 20.668 2.380 ( -22.116 22.116 22.116) 38.306 3.665 ( 2.966 -2.966 -2.966) 5.137 3.665 ( 2.966 -2.966 -2.966) 5.137 3.800 ( 0.679 -0.679 -0.679) 1.176 4.953 ( 0.545 -0.545 -0.545) 0.943 4.953 ( 0.545 -0.545 -0.545) 0.943 6.485 ( 8.410 -8.410 -8.410) 14.566 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -9.533 9.533 9.533) 16.512 1.717 ( -9.533 9.533 9.533) 16.512 3.089 ( -19.282 19.282 19.282) 33.397 3.555 ( 3.411 -3.411 -3.411) 5.908 3.555 ( 3.411 -3.411 -3.411) 5.908 3.778 ( 0.327 -0.327 -0.327) 0.566 4.929 ( 0.804 -0.804 -0.804) 1.392 4.929 ( 0.804 -0.804 -0.804) 1.392 6.158 ( 10.729 -10.729 -10.729) 18.583 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -5.672 5.672 5.672) 9.824 1.979 ( -5.672 5.672 5.672) 9.824 3.448 ( 2.648 -2.648 -2.648) 4.586 3.448 ( 2.648 -2.648 -2.648) 4.586 3.582 ( -6.644 6.644 6.644) 11.509 3.853 ( -7.166 7.166 7.166) 12.411 4.903 ( 0.681 -0.681 -0.681) 1.180 4.903 ( 0.681 -0.681 -0.681) 1.180 5.790 ( 10.035 -10.035 -10.035) 17.381 ======================= Grid point 6 (7/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( -0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 3.398 ( -0.000 0.000 0.000) 0.000 3.398 ( -0.000 0.000 0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 4.054 ( -0.000 0.000 0.000) 0.000 4.890 ( -0.000 0.000 0.000) 0.000 4.890 ( -0.000 0.000 0.000) 0.000 5.589 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/72) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -0.000 0.000 21.485) 21.485 0.482 ( -0.000 0.000 21.485) 21.485 0.992 ( -0.000 0.000 43.679) 43.679 3.743 ( 0.000 -0.000 -7.039) 7.039 3.824 ( 0.000 -0.000 -0.080) 0.080 3.824 ( 0.000 -0.000 -0.080) 0.080 4.969 ( 0.000 -0.000 -1.087) 1.087 4.969 ( 0.000 -0.000 -1.087) 1.087 6.877 ( 0.000 -0.000 -3.441) 3.441 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -8.115 8.115 18.810) 22.035 0.872 ( -10.669 10.669 19.499) 24.655 1.585 ( -9.454 9.454 39.108) 41.330 3.650 ( -0.456 0.456 -10.278) 10.298 3.803 ( 1.577 -1.577 -0.553) 2.298 3.836 ( -0.727 0.727 -0.032) 1.029 4.957 ( -0.076 0.076 -1.124) 1.129 4.960 ( -0.279 0.279 -1.317) 1.374 6.776 ( 4.248 -4.248 -5.399) 8.077 ======================= Grid point 16 (10/72) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -9.777 9.777 15.914) 21.082 1.334 ( -10.008 10.008 19.772) 24.316 2.260 ( -14.067 14.067 32.290) 37.927 3.535 ( -1.074 1.074 -12.955) 13.044 3.741 ( 2.966 -2.966 -1.355) 4.408 3.847 ( 0.274 -0.274 0.915) 0.993 4.948 ( -0.009 0.009 -0.776) 0.776 4.950 ( -0.072 0.072 -1.270) 1.274 6.570 ( 7.276 -7.276 -7.937) 12.996 ======================= Grid point 17 (11/72) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -8.928 8.928 13.356) 18.379 1.749 ( -6.635 6.635 19.693) 21.815 2.922 ( -15.395 15.395 24.099) 32.477 3.415 ( -2.149 2.149 -13.434) 13.773 3.640 ( 3.991 -3.991 -2.511) 6.178 3.845 ( 1.450 -1.450 2.466) 3.207 4.936 ( 0.245 -0.245 -0.765) 0.840 4.937 ( 0.463 -0.463 -0.427) 0.782 6.270 ( 9.929 -9.929 -10.534) 17.553 ======================= Grid point 18 (12/72) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -6.244 6.244 10.947) 14.065 2.059 ( -1.891 1.891 17.129) 17.336 3.244 ( -4.602 4.602 -12.732) 14.299 3.510 ( 4.018 -4.018 -3.843) 6.860 3.557 ( -11.225 11.225 14.796) 21.701 3.852 ( 0.722 -0.722 4.988) 5.091 4.918 ( 0.888 -0.888 -0.031) 1.256 4.930 ( 0.366 -0.366 1.628) 1.709 5.900 ( 10.882 -10.882 -11.983) 19.505 ======================= Grid point 19 (13/72) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -1.075 1.075 8.106) 8.247 2.194 ( 3.992 -3.992 10.108) 11.578 3.211 ( -6.176 6.176 -11.386) 14.350 3.392 ( 1.693 -1.693 -4.465) 5.066 3.777 ( 2.116 -2.116 8.634) 9.139 3.990 ( -4.723 4.723 2.112) 7.005 4.902 ( 0.660 -0.660 0.620) 1.121 4.963 ( 1.487 -1.487 6.491) 6.823 5.585 ( 3.997 -3.997 -7.840) 9.665 ======================= Grid point 20 (14/72) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 8.733 -8.733 1.484) 12.439 2.127 ( 6.203 -6.203 3.915) 9.606 3.271 ( -7.285 7.285 -6.456) 12.158 3.358 ( -2.780 2.780 -3.320) 5.146 3.786 ( 6.702 -6.702 6.518) 11.503 3.919 ( 5.293 -5.293 -7.681) 10.725 4.905 ( -0.036 0.036 1.224) 1.225 4.954 ( 3.453 -3.453 3.305) 5.897 5.658 ( -9.887 9.887 5.867) 15.163 ======================= Grid point 21 (15/72) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 11.691 -11.691 -3.590) 16.919 1.937 ( 11.886 -11.886 -0.311) 16.812 3.266 ( 8.744 -8.744 -11.495) 16.883 3.430 ( -5.517 5.517 -1.674) 7.979 3.512 ( 2.951 -2.951 -5.317) 6.759 3.873 ( 2.601 -2.601 7.362) 8.230 4.927 ( -0.504 0.504 1.291) 1.475 4.931 ( 0.621 -0.621 0.816) 1.199 6.016 ( -12.121 12.121 9.248) 19.477 ======================= Grid point 22 (16/72) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 14.001 -14.001 -5.893) 20.659 1.609 ( 15.088 -15.088 -2.901) 21.534 2.694 ( 22.772 -22.772 -13.693) 34.994 3.547 ( -5.694 5.694 -0.757) 8.089 3.565 ( -5.665 5.665 -2.379) 8.358 3.895 ( 2.640 -2.640 6.496) 7.493 4.933 ( -0.515 0.515 -0.463) 0.863 4.952 ( -0.497 0.497 0.873) 1.121 6.366 ( -10.261 10.261 7.121) 16.164 ======================= Grid point 23 (17/72) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 15.730 -15.730 -5.984) 23.037 1.209 ( 16.855 -16.855 -3.225) 24.054 2.004 ( 26.213 -26.213 -9.373) 38.237 3.660 ( -4.704 4.704 -0.276) 6.659 3.661 ( -4.836 4.836 -1.732) 7.055 3.895 ( 2.436 -2.436 3.590) 4.975 4.942 ( -0.873 0.873 -0.763) 1.451 4.968 ( -0.347 0.347 0.414) 0.642 6.631 ( -7.705 7.705 3.833) 11.551 ======================= Grid point 24 (18/72) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 16.275 -16.275 -0.000) 23.017 0.796 ( 17.603 -17.603 -0.000) 24.895 1.325 ( 28.473 -28.473 -0.000) 40.266 3.744 ( -3.426 3.426 0.000) 4.845 3.749 ( -3.269 3.269 0.000) 4.623 3.867 ( 1.843 -1.843 -0.000) 2.607 4.958 ( -0.933 0.933 0.000) 1.319 4.977 ( -0.243 0.243 0.000) 0.343 6.799 ( -5.158 5.158 0.000) 7.294 ======================= Grid point 27 (19/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.000 0.000 21.779) 21.779 0.971 ( -0.000 0.000 21.779) 21.779 1.964 ( -0.000 0.000 42.295) 42.295 3.512 ( 0.000 -0.000 -13.280) 13.280 3.809 ( 0.000 -0.000 -1.616) 1.616 3.809 ( 0.000 -0.000 -1.616) 1.616 4.943 ( 0.000 -0.000 -1.001) 1.001 4.943 ( 0.000 -0.000 -1.001) 1.001 6.759 ( 0.000 -0.000 -7.039) 7.039 ======================= Grid point 28 (20/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -4.684 4.684 20.421) 21.468 1.330 ( -9.077 9.077 20.751) 24.401 2.478 ( -3.968 3.968 39.259) 39.658 3.353 ( -0.583 0.583 -15.658) 15.680 3.766 ( 1.444 -1.444 -2.991) 3.622 3.810 ( -2.039 2.039 -2.504) 3.819 4.935 ( -0.051 0.051 -0.638) 0.642 4.937 ( -0.208 0.208 -0.419) 0.512 6.615 ( 4.571 -4.571 -8.898) 10.999 ======================= Grid point 29 (21/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -6.123 6.123 18.010) 19.983 1.788 ( -10.077 10.077 19.866) 24.449 2.995 ( -5.123 5.123 29.231) 30.115 3.202 ( -2.671 2.671 -13.333) 13.858 3.676 ( 2.747 -2.747 -4.598) 6.019 3.838 ( -2.539 2.539 -1.785) 4.010 4.930 ( 0.018 -0.018 -0.142) 0.145 4.939 ( -0.012 0.012 0.118) 0.119 6.358 ( 8.165 -8.165 -10.938) 15.905 ======================= Grid point 30 (22/72) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( -5.449 5.449 15.764) 17.547 2.193 ( -5.760 5.760 18.463) 20.180 3.006 ( -2.167 2.167 -16.077) 16.366 3.523 ( -7.943 7.943 22.745) 25.368 3.540 ( 3.693 -3.693 -6.449) 8.299 3.886 ( -2.181 2.181 1.260) 3.332 4.937 ( 0.539 -0.539 0.441) 0.880 4.941 ( -0.723 0.723 1.532) 1.842 6.008 ( 10.702 -10.702 -12.741) 19.784 ======================= Grid point 31 (23/72) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -2.532 2.532 13.807) 14.264 2.408 ( 2.662 -2.662 10.588) 11.237 2.935 ( -6.620 6.620 -11.013) 14.455 3.375 ( 3.126 -3.126 -8.107) 9.234 3.851 ( -2.965 2.965 10.750) 11.538 3.976 ( -1.819 1.819 5.712) 6.265 4.928 ( 0.780 -0.780 0.814) 1.371 5.026 ( -3.092 3.092 6.536) 7.864 5.619 ( 9.537 -9.537 -12.779) 18.580 ======================= Grid point 32 (24/72) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 7.860 -7.860 -0.514) 11.127 2.330 ( 4.158 -4.158 10.393) 11.941 3.048 ( -7.904 7.904 -1.427) 11.269 3.252 ( -1.026 1.026 -7.594) 7.731 3.954 ( 2.499 -2.499 1.524) 3.849 3.978 ( 4.481 -4.481 3.967) 7.476 4.925 ( 0.424 -0.424 1.196) 1.338 5.104 ( 5.745 -5.745 2.561) 8.519 5.476 ( -8.707 8.707 -0.263) 12.317 ======================= Grid point 33 (25/72) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 10.532 -10.532 -2.757) 15.148 2.230 ( 11.623 -11.623 4.356) 17.005 3.207 ( -5.583 5.583 1.047) 7.964 3.271 ( -5.840 5.840 -3.754) 9.071 3.649 ( 14.266 -14.266 -9.317) 22.222 4.016 ( 2.407 -2.407 7.284) 8.040 4.935 ( -0.089 0.089 1.165) 1.172 4.982 ( 3.584 -3.584 -0.570) 5.101 5.811 ( -13.850 13.850 6.223) 20.552 ======================= Grid point 34 (26/72) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 13.517 -13.517 -2.028) 19.223 1.944 ( 15.295 -15.295 0.435) 21.635 3.081 ( 20.218 -20.218 -4.083) 28.883 3.394 ( -6.826 6.826 -1.046) 9.710 3.410 ( -5.221 5.221 -2.666) 7.850 4.020 ( 2.922 -2.922 4.051) 5.787 4.931 ( 0.856 -0.856 -0.390) 1.272 4.951 ( -0.333 0.333 0.621) 0.780 6.172 ( -12.536 12.536 3.851) 18.142 ======================= Grid point 35 (27/72) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 15.985 -15.985 -0.000) 22.606 1.578 ( 16.810 -16.810 -0.000) 23.773 2.532 ( 24.628 -24.628 -0.000) 34.829 3.531 ( -5.733 5.733 0.000) 8.107 3.536 ( -6.028 6.028 0.000) 8.525 3.977 ( 2.872 -2.872 -0.000) 4.062 4.923 ( -0.279 0.279 0.000) 0.395 4.962 ( -0.377 0.377 0.000) 0.533 6.451 ( -10.202 10.202 0.000) 14.427 ======================= Grid point 40 (28/72) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -0.000 0.000 21.370) 21.370 1.460 ( -0.000 0.000 21.370) 21.370 2.893 ( -0.000 0.000 39.724) 39.724 3.159 ( 0.000 -0.000 -17.548) 17.548 3.738 ( 0.000 -0.000 -4.781) 4.781 3.738 ( 0.000 -0.000 -4.781) 4.781 4.934 ( -0.000 0.000 0.288) 0.288 4.934 ( -0.000 0.000 0.288) 0.288 6.557 ( 0.000 -0.000 -10.933) 10.933 ======================= Grid point 41 (29/72) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -2.859 2.859 19.967) 20.372 1.792 ( -7.825 7.825 19.803) 22.685 2.962 ( -0.556 0.556 -18.242) 18.259 3.339 ( -0.913 0.913 36.474) 36.497 3.659 ( 1.354 -1.354 -6.501) 6.777 3.717 ( -3.478 3.478 -5.692) 7.522 4.938 ( 0.220 -0.220 0.870) 0.924 4.942 ( -0.113 0.113 0.836) 0.851 6.370 ( 4.472 -4.472 -12.850) 14.322 ======================= Grid point 42 (30/72) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -3.978 3.978 17.861) 18.726 2.206 ( -9.414 9.414 16.608) 21.285 2.777 ( -1.236 1.236 -17.581) 17.667 3.530 ( 2.766 -2.766 -8.261) 9.140 3.739 ( -0.700 0.700 30.453) 30.469 3.771 ( -6.163 6.163 -3.900) 9.548 4.947 ( -0.104 0.104 1.519) 1.526 4.952 ( 0.209 -0.209 0.911) 0.957 6.072 ( 8.103 -8.103 -14.407) 18.409 ======================= Grid point 43 (31/72) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -3.564 3.564 16.167) 16.934 2.497 ( -1.359 1.359 2.388) 3.066 2.681 ( -7.053 7.053 -5.667) 11.472 3.350 ( 3.783 -3.783 -10.192) 11.511 3.898 ( -5.977 5.977 1.550) 8.594 4.037 ( 0.635 -0.635 20.316) 20.336 4.952 ( 0.592 -0.592 0.804) 1.160 5.000 ( -2.984 2.984 3.291) 5.352 5.697 ( 10.071 -10.071 -14.609) 20.402 ======================= Grid point 44 (32/72) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 2.811 -2.811 -7.674) 8.643 2.528 ( 0.203 -0.203 14.771) 14.774 2.890 ( -7.731 7.731 3.883) 11.602 3.150 ( 1.962 -1.962 -11.680) 12.005 4.044 ( -2.916 2.916 4.818) 6.342 4.123 ( 6.816 -6.816 8.617) 12.930 4.947 ( 0.555 -0.555 0.769) 1.098 5.178 ( -6.377 6.377 5.641) 10.638 5.338 ( 5.687 -5.687 -11.219) 13.804 ======================= Grid point 46 (33/72) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 5.591 -5.591 -3.849) 8.793 2.543 ( 10.284 -10.284 6.868) 16.084 3.083 ( -5.935 5.935 -5.822) 10.215 3.086 ( -6.793 6.793 2.115) 9.836 3.914 ( 14.017 -14.017 -1.151) 19.856 4.127 ( 1.060 -1.060 4.575) 4.815 4.947 ( 0.198 -0.198 0.572) 0.636 5.066 ( 5.451 -5.451 -2.870) 8.226 5.539 ( -14.390 14.390 2.892) 20.554 ======================= Grid point 47 (34/72) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 9.655 -9.655 -0.000) 13.654 2.286 ( 14.232 -14.232 -0.000) 20.127 3.222 ( -7.632 7.632 0.000) 10.794 3.250 ( -6.568 6.568 0.000) 9.289 3.519 ( 18.871 -18.871 -0.000) 26.687 4.109 ( 2.632 -2.632 -0.000) 3.723 4.949 ( -0.116 0.116 0.000) 0.165 4.966 ( 2.599 -2.599 -0.000) 3.676 5.888 ( -14.406 14.406 0.000) 20.372 ======================= Grid point 54 (35/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -0.000 0.000 19.395) 19.395 1.923 ( -0.000 0.000 19.395) 19.395 2.748 ( 0.000 -0.000 -17.967) 17.967 3.593 ( 0.000 -0.000 -7.930) 7.930 3.593 ( 0.000 -0.000 -7.930) 7.930 3.746 ( -0.000 0.000 35.603) 35.603 4.954 ( -0.000 0.000 1.353) 1.353 4.954 ( -0.000 0.000 1.353) 1.353 6.264 ( 0.000 -0.000 -15.015) 15.015 ======================= Grid point 55 (36/72) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -2.053 2.053 17.245) 17.488 2.205 ( -6.102 6.102 16.251) 18.400 2.564 ( -0.722 0.722 -15.924) 15.956 3.480 ( 1.546 -1.546 -8.952) 9.216 3.562 ( -5.458 5.458 -7.558) 10.803 4.114 ( 1.530 -1.530 31.615) 31.689 4.967 ( 0.199 -0.199 1.496) 1.522 4.969 ( 0.139 -0.139 1.275) 1.290 6.037 ( 4.133 -4.133 -16.555) 17.557 ======================= Grid point 56 (37/72) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -3.502 3.502 14.626) 15.442 2.417 ( -0.851 0.851 -10.307) 10.377 2.525 ( -7.748 7.748 8.334) 13.766 3.319 ( 3.499 -3.499 -9.725) 10.912 3.680 ( -10.483 10.483 -3.580) 15.251 4.369 ( 4.359 -4.359 24.251) 25.022 4.973 ( 0.480 -0.480 0.807) 1.055 4.988 ( -0.747 0.747 1.877) 2.154 5.719 ( 7.114 -7.114 -16.170) 19.044 ======================= Grid point 57 (38/72) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -0.329 0.329 -6.102) 6.120 2.641 ( -4.427 4.427 12.179) 13.694 2.765 ( -7.265 7.265 3.473) 10.845 3.104 ( 5.564 -5.564 -10.147) 12.840 3.917 ( -10.541 10.541 0.487) 14.916 4.434 ( 8.632 -8.632 12.061) 17.160 4.967 ( 0.616 -0.616 0.379) 0.950 5.067 ( -4.702 4.702 2.157) 6.991 5.389 ( 7.678 -7.678 -10.388) 15.027 ======================= Grid point 58 (39/72) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 1.573 -1.573 -0.000) 2.224 2.837 ( 9.951 -9.951 -0.000) 14.072 2.876 ( -7.301 7.301 0.000) 10.325 2.943 ( -7.027 7.027 0.000) 9.937 4.091 ( -2.922 2.922 0.000) 4.133 4.258 ( 11.309 -11.309 -0.000) 15.993 4.957 ( 0.445 -0.445 -0.000) 0.629 5.174 ( 6.318 -6.318 -0.000) 8.934 5.258 ( -11.035 11.035 0.000) 15.606 ======================= Grid point 67 (40/72) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 159 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -0.000 0.000 14.137) 14.137 2.312 ( -0.000 0.000 14.137) 14.137 2.395 ( 0.000 -0.000 -12.149) 12.149 3.400 ( 0.000 -0.000 -8.323) 8.323 3.400 ( 0.000 -0.000 -8.323) 8.323 4.478 ( -0.000 0.000 28.356) 28.356 4.985 ( -0.000 0.000 1.153) 1.153 4.985 ( -0.000 0.000 1.153) 1.153 5.888 ( 0.000 -0.000 -17.576) 17.576 ======================= Grid point 68 (41/72) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.700 0.700 -6.595) 6.669 2.468 ( -2.245 2.245 8.787) 9.343 2.488 ( -3.923 3.923 7.474) 9.308 3.294 ( 2.227 -2.227 -5.998) 6.774 3.411 ( -7.863 7.863 -4.560) 12.019 4.716 ( 3.550 -3.550 18.851) 19.508 4.991 ( 0.338 -0.338 0.580) 0.752 4.997 ( -0.200 0.200 1.136) 1.171 5.661 ( 3.470 -3.470 -14.120) 14.948 ======================= Grid point 69 (42/72) ======================= q-point: (-0.42 -0.58 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 279 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -1.038 1.038 0.000) 1.469 2.600 ( -4.561 4.561 0.000) 6.450 2.638 ( -5.817 5.817 0.000) 8.226 3.174 ( 4.954 -4.954 -0.000) 7.005 3.635 ( -12.957 12.957 0.000) 18.323 4.702 ( 7.267 -7.267 -0.000) 10.277 4.983 ( 0.598 -0.598 -0.000) 0.845 5.022 ( -1.154 1.154 0.000) 1.632 5.467 ( 5.643 -5.643 -0.000) 7.981 ======================= Grid point 83 (43/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( -0.000 0.000 0.000) 0.000 2.493 ( 0.000 -0.000 -0.000) 0.000 2.493 ( 0.000 -0.000 -0.000) 0.000 3.285 ( -0.000 0.000 0.000) 0.000 3.285 ( -0.000 0.000 0.000) 0.000 4.883 ( 0.000 -0.000 -0.000) 0.000 4.999 ( -0.000 0.000 0.000) 0.000 4.999 ( -0.000 0.000 0.000) 0.000 5.606 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 180 (44/72) ======================= q-point: ( 0.25 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 11.938 19.757) 23.084 1.196 ( -0.000 16.293 18.548) 24.688 2.100 ( -0.000 12.575 37.204) 39.272 3.520 ( 0.000 0.642 -13.038) 13.054 3.740 ( 0.000 -6.084 -0.983) 6.163 3.879 ( -0.000 4.989 -0.853) 5.061 4.935 ( 0.000 -0.600 -0.872) 1.059 4.957 ( 0.000 0.813 -1.104) 1.371 6.660 ( 0.000 -7.776 -7.411) 10.742 ======================= Grid point 181 (45/72) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -2.006 12.937 17.203) 21.617 1.615 ( -4.410 14.204 18.915) 24.062 2.677 ( -5.550 13.941 31.686) 35.059 3.376 ( -1.073 1.220 -15.105) 15.192 3.651 ( -0.792 -8.258 -1.380) 8.410 3.916 ( 2.597 5.675 -0.883) 6.303 4.926 ( -0.511 -0.304 -0.368) 0.699 4.952 ( 0.453 0.430 -0.653) 0.904 6.436 ( 4.092 -10.487 -9.762) 14.900 ======================= Grid point 182 (46/72) ======================= q-point: ( 0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -2.167 11.862 14.173) 18.608 2.007 ( -2.803 9.026 18.810) 21.051 3.149 ( -2.525 6.126 0.402) 6.639 3.315 ( -8.092 8.352 6.920) 13.532 3.546 ( -0.902 -7.844 -1.299) 8.002 3.930 ( 4.429 4.683 0.209) 6.449 4.933 ( -0.272 0.828 0.641) 1.081 4.942 ( 0.989 -0.154 -0.028) 1.001 6.115 ( 7.387 -12.703 -12.004) 18.974 ======================= Grid point 183 (47/72) ======================= q-point: ( 0.50 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -0.165 9.344 11.628) 14.918 2.274 ( 2.288 2.102 15.171) 15.486 3.073 ( -4.266 2.864 -14.602) 15.479 3.396 ( -0.816 -8.196 -2.003) 8.477 3.761 ( -6.605 11.349 12.615) 18.209 3.933 ( 3.549 1.688 2.727) 4.783 4.928 ( 1.374 -0.391 0.657) 1.573 4.984 ( -0.199 3.671 4.412) 5.743 5.734 ( 7.866 -12.756 -12.801) 19.710 ======================= Grid point 184 (48/72) ======================= q-point: (-0.42 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 7.233 -0.000 7.233) 10.229 2.337 ( 7.224 0.000 7.224) 10.217 3.034 ( -9.425 -0.000 -9.425) 13.330 3.330 ( -1.967 0.000 -1.967) 2.782 3.905 ( 4.919 -0.000 4.919) 6.957 3.982 ( -0.068 0.000 -0.068) 0.096 4.921 ( 1.239 0.000 1.239) 1.752 5.078 ( 5.412 -0.000 5.412) 7.654 5.483 ( -4.461 0.000 -4.461) 6.309 ======================= Grid point 194 (49/72) ======================= q-point: ( 0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.000 8.713 19.584) 21.435 1.633 ( -0.000 13.425 19.816) 23.936 2.941 ( -0.000 4.886 36.697) 37.021 3.171 ( 0.000 1.082 -17.384) 17.418 3.691 ( 0.000 -4.399 -3.582) 5.673 3.820 ( -0.000 6.545 -4.506) 7.946 4.926 ( 0.000 -0.462 0.181) 0.497 4.944 ( -0.000 0.695 0.100) 0.702 6.455 ( 0.000 -8.527 -10.854) 13.803 ======================= Grid point 195 (50/72) ======================= q-point: ( 0.42 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -0.588 8.754 16.867) 19.012 2.044 ( -5.420 12.704 18.629) 23.191 2.986 ( -0.081 1.556 -17.594) 17.663 3.400 ( -2.592 5.164 30.506) 31.048 3.590 ( 0.705 -5.086 -4.009) 6.514 3.852 ( -0.712 7.695 -4.617) 9.002 4.930 ( -0.295 0.128 0.711) 0.781 4.952 ( 0.528 0.394 0.741) 0.991 6.183 ( 4.192 -11.600 -12.774) 17.757 ======================= Grid point 196 (51/72) ======================= q-point: ( 0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -2.086 6.942 14.331) 16.060 2.405 ( -2.064 6.672 15.164) 16.695 2.826 ( -2.393 3.179 -15.986) 16.474 3.449 ( 3.123 -5.088 -5.134) 7.874 3.798 ( -1.924 5.151 21.164) 21.866 3.912 ( -2.784 5.711 -0.965) 6.427 4.954 ( 1.083 0.407 0.942) 1.492 4.970 ( -1.621 2.436 2.587) 3.906 5.822 ( 7.136 -13.434 -13.958) 20.645 ======================= Grid point 197 (52/72) ======================= q-point: ( 0.58 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -0.656 4.075 12.657) 13.313 2.476 ( 5.698 -2.722 -1.510) 6.493 2.834 ( -7.445 4.234 -2.178) 8.837 3.303 ( 3.745 -0.549 -6.032) 7.121 3.964 ( -1.290 1.182 4.291) 4.634 4.041 ( 1.538 -0.153 8.332) 8.475 4.951 ( 1.699 0.224 1.209) 2.097 5.118 ( -4.724 7.116 6.583) 10.784 5.443 ( 5.229 -10.688 -12.611) 17.338 ======================= Grid point 198 (53/72) ======================= q-point: (-0.33 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 8.265 -5.617 -4.305) 10.881 2.496 ( 9.391 -2.193 8.638) 12.947 2.911 ( -12.333 -3.660 -2.873) 13.181 3.280 ( 1.154 9.505 -1.755) 9.735 3.957 ( 12.029 -7.852 -1.020) 14.401 4.020 ( -1.836 -3.772 4.641) 6.256 4.950 ( 1.466 0.441 1.145) 1.912 5.090 ( 5.632 -7.585 -3.464) 10.063 5.502 ( -13.241 13.827 4.351) 19.633 ======================= Grid point 199 (54/72) ======================= q-point: (-0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 11.410 -8.512 -1.967) 14.370 2.310 ( 16.876 -10.674 1.132) 20.000 3.030 ( -16.946 -2.273 -0.434) 17.103 3.393 ( 0.630 10.916 0.771) 10.962 3.610 ( 20.974 -11.599 -4.817) 24.447 4.027 ( -2.544 -6.974 2.868) 7.958 4.953 ( 0.804 0.322 0.659) 1.088 4.965 ( 1.986 -3.137 -0.888) 3.818 5.876 ( -13.658 14.914 3.683) 20.555 ======================= Grid point 200 (55/72) ======================= q-point: (-0.17 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 15.280 -11.390 -0.000) 19.058 1.966 ( 17.829 -14.676 -0.000) 23.093 3.144 ( 28.270 -13.328 -0.000) 31.254 3.202 ( -16.795 -1.528 0.000) 16.864 3.529 ( -0.910 10.109 0.000) 10.150 3.988 ( -2.154 -7.281 -0.000) 7.593 4.927 ( 0.595 -0.793 -0.000) 0.992 4.954 ( 0.015 -0.048 -0.000) 0.051 6.203 ( -11.948 13.121 0.000) 17.746 ======================= Grid point 207 (56/72) ======================= q-point: ( 0.42 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -0.000 5.133 17.368) 18.111 2.073 ( -0.000 11.939 18.755) 22.233 2.764 ( 0.000 1.329 -17.890) 17.939 3.578 ( 0.000 -1.656 -6.248) 6.463 3.675 ( -0.000 6.628 -6.236) 9.100 3.739 ( -0.000 0.127 31.679) 31.679 4.942 ( -0.000 -0.733 1.085) 1.309 4.962 ( -0.000 0.572 1.364) 1.479 6.166 ( 0.000 -8.357 -14.708) 16.916 ======================= Grid point 208 (57/72) ======================= q-point: ( 0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -2.664 3.719 13.821) 14.559 2.435 ( -2.162 12.208 15.191) 19.608 2.596 ( -1.155 2.381 -15.148) 15.378 3.460 ( 5.099 -1.151 -7.038) 8.767 3.725 ( -7.226 8.415 -5.983) 12.602 4.066 ( 1.112 -1.826 27.324) 27.407 4.952 ( -0.703 0.173 1.097) 1.315 4.981 ( 0.659 0.584 1.638) 1.860 5.859 ( 3.847 -11.183 -15.702) 19.658 ======================= Grid point 209 (58/72) ======================= q-point: ( 0.58 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -2.063 0.908 -1.445) 2.678 2.457 ( -3.556 1.449 1.503) 4.123 2.761 ( -1.279 10.346 10.367) 14.702 3.284 ( 8.114 0.056 -9.108) 12.199 3.877 ( -10.702 5.694 -0.888) 12.154 4.261 ( 4.966 -4.353 17.751) 18.940 4.975 ( 1.285 1.002 0.826) 1.827 5.035 ( -4.300 4.133 2.762) 6.573 5.498 ( 5.834 -11.866 -13.966) 19.233 ======================= Grid point 210 (59/72) ======================= q-point: (-0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 2.938 -0.558 -5.318) 6.101 2.647 ( -9.217 -1.148 8.353) 12.491 2.883 ( 6.218 -2.871 2.109) 7.166 3.151 ( 3.754 10.876 -5.884) 12.923 4.025 ( -8.380 -1.125 1.423) 8.574 4.227 ( 11.541 -8.900 6.088) 15.794 4.973 ( 1.985 0.816 0.572) 2.221 5.188 ( 4.614 -8.487 -5.562) 11.147 5.249 ( -10.701 10.913 1.408) 15.349 ======================= Grid point 211 (60/72) ======================= q-point: (-0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 6.481 -3.727 -0.000) 7.476 2.630 ( 16.391 -9.319 -0.000) 18.855 2.856 ( -17.073 -2.289 0.000) 17.226 3.262 ( 0.837 13.448 0.000) 13.474 3.945 ( 17.518 -10.525 -0.000) 20.437 4.083 ( -4.548 -7.251 -0.000) 8.559 4.964 ( 1.563 0.651 -0.000) 1.693 5.033 ( 2.982 -5.580 -0.000) 6.327 5.565 ( -14.005 15.328 0.000) 20.762 ======================= Grid point 220 (61/72) ======================= q-point: ( 0.50 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -0.000 1.139 11.930) 11.984 2.412 ( 0.000 1.436 -12.048) 12.134 2.453 ( -0.000 11.561 14.040) 18.188 3.427 ( 0.000 1.827 -6.386) 6.642 3.483 ( 0.000 7.021 -8.463) 10.996 4.423 ( -0.000 -4.328 26.516) 26.867 4.967 ( 0.000 -1.141 0.952) 1.486 4.995 ( -0.000 0.741 1.394) 1.579 5.801 ( 0.000 -7.510 -16.949) 18.538 ======================= Grid point 221 (62/72) ======================= q-point: ( 0.58 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -0.250 1.854 -6.505) 6.769 2.461 ( -5.847 -1.058 5.856) 8.343 2.732 ( 0.404 14.346 8.644) 16.754 3.296 ( 10.986 1.573 -5.969) 12.602 3.615 ( -14.327 9.029 -2.989) 17.196 4.584 ( 3.964 -7.274 15.907) 17.935 4.972 ( -0.890 0.024 0.535) 1.039 5.017 ( 0.099 0.845 1.354) 1.599 5.513 ( 2.910 -9.267 -12.525) 15.850 ======================= Grid point 222 (63/72) ======================= q-point: (-0.33 0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 0.386 1.492 0.000) 1.541 2.573 ( -11.579 -2.309 0.000) 11.807 2.951 ( 1.121 15.914 0.000) 15.953 3.106 ( 14.034 -2.127 -0.000) 14.194 3.867 ( -14.893 6.020 0.000) 16.064 4.502 ( 9.021 -9.582 -0.000) 13.161 4.985 ( 1.344 1.263 0.000) 1.844 5.074 ( -5.394 4.375 0.000) 6.945 5.294 ( 3.895 -9.144 -0.000) 9.940 ======================= Grid point 235 (64/72) ======================= q-point: (-0.42 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -0.000 1.454 0.000) 1.454 2.477 ( 0.000 -1.346 0.000) 1.346 2.635 ( -0.000 11.791 0.000) 11.791 3.341 ( -0.000 4.137 0.000) 4.137 3.365 ( -0.000 6.687 0.000) 6.687 4.794 ( 0.000 -6.741 -0.000) 6.741 4.979 ( 0.000 -1.323 0.000) 1.323 5.019 ( -0.000 0.941 0.000) 0.941 5.532 ( 0.000 -6.309 0.000) 6.309 ======================= Grid point 362 (65/72) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 476 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -0.000 5.859 12.348) 13.667 2.377 ( -0.000 13.246 18.244) 22.546 2.804 ( 0.000 2.143 -17.623) 17.753 3.491 ( 0.000 -6.666 -2.323) 7.059 3.769 ( -0.000 4.442 26.450) 26.821 3.881 ( -0.000 9.758 -6.936) 11.972 4.947 ( -0.000 1.774 1.077) 2.075 4.972 ( -0.000 0.113 1.471) 1.476 5.907 ( 0.000 -14.072 -14.326) 20.082 ======================= Grid point 363 (66/72) ======================= q-point: ( 0.58 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -4.000 2.443 7.991) 9.264 2.608 ( 4.950 2.646 -6.892) 8.888 2.736 ( -2.695 9.078 8.080) 12.448 3.377 ( 2.075 -7.076 -1.728) 7.573 3.914 ( -1.901 7.586 -6.706) 10.302 4.076 ( 1.160 3.545 19.148) 19.507 4.985 ( 0.933 0.080 1.701) 1.942 5.015 ( -2.943 5.309 2.294) 6.489 5.559 ( 3.202 -14.645 -14.229) 20.669 ======================= Grid point 364 (67/72) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 440 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( -1.571 0.000 -1.571) 2.222 2.474 ( -2.454 0.000 -2.454) 3.471 2.892 ( 7.831 0.000 7.831) 11.075 3.293 ( -0.309 0.000 -0.309) 0.437 3.932 ( -4.249 0.000 -4.249) 6.009 4.207 ( 9.055 0.000 9.055) 12.806 4.989 ( 1.585 0.000 1.585) 2.241 5.197 ( -0.738 0.000 -0.738) 1.044 5.242 ( -5.162 -0.000 -5.162) 7.300 ======================= Grid point 376 (68/72) ======================= q-point: ( 0.58 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 468 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -0.000 0.344 7.389) 7.397 2.456 ( -0.000 2.379 -12.024) 12.257 2.762 ( -0.000 14.006 14.919) 20.464 3.435 ( -0.000 -2.493 -2.346) 3.423 3.687 ( 0.000 10.021 -9.102) 13.538 4.322 ( -0.000 -3.491 21.306) 21.590 4.969 ( 0.000 2.276 0.790) 2.409 5.009 ( -0.000 0.361 1.570) 1.611 5.567 ( 0.000 -12.681 -15.067) 19.693 ======================= Grid point 377 (69/72) ======================= q-point: ( 0.67 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 864 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 0.789 2.355 -6.385) 6.851 2.426 ( -6.077 -2.020 2.873) 7.019 3.047 ( 3.622 11.185 12.129) 16.892 3.304 ( 9.551 -1.891 -5.070) 10.977 3.769 ( -11.625 3.868 -4.517) 13.058 4.435 ( 5.710 -4.521 10.748) 12.983 5.015 ( 1.203 1.339 0.748) 1.949 5.058 ( -5.114 5.756 1.234) 7.798 5.270 ( 1.947 -11.298 -9.333) 14.783 ======================= Grid point 378 (70/72) ======================= q-point: (-0.25 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 474 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 3.148 0.998 -0.000) 3.303 2.515 ( -11.818 -2.735 0.000) 12.130 3.014 ( 16.876 -7.341 -0.000) 18.404 3.276 ( 0.392 11.538 0.000) 11.544 3.875 ( -11.516 -5.050 0.000) 12.575 4.325 ( 13.792 -4.605 -0.000) 14.540 5.009 ( 1.907 0.466 -0.000) 1.963 5.089 ( 1.846 -8.018 -0.000) 8.228 5.270 ( -11.559 12.344 0.000) 16.911 ======================= Grid point 389 (71/72) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -0.000 2.455 0.000) 2.455 2.434 ( 0.000 -2.347 0.000) 2.347 2.965 ( -0.000 15.846 0.000) 15.846 3.404 ( 0.000 -0.277 0.000) 0.277 3.551 ( -0.000 8.526 0.000) 8.526 4.617 ( 0.000 -7.919 -0.000) 7.919 4.979 ( -0.000 2.400 0.000) 2.400 5.031 ( -0.000 0.231 0.000) 0.231 5.339 ( 0.000 -10.217 0.000) 10.217 ======================= Grid point 543 (72/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 0.000 -0.000 0.000) 0.000 2.383 ( -0.000 0.000 0.000) 0.000 3.280 ( 0.000 -10.692 0.000) 10.692 3.280 ( -0.000 10.692 -0.000) 10.692 3.668 ( 0.000 -0.000 0.000) 0.000 4.509 ( -0.000 0.000 -0.000) 0.000 5.033 ( 0.000 -0.000 0.000) 0.000 5.111 ( 0.000 -8.928 0.000) 8.928 5.111 ( -0.000 8.928 0.000) 8.928 =================== 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 3/15552 10.0 1205.311 1205.311 1205.311 0.000 -0.000 -0.000 3/15552 20.0 268.991 268.991 268.991 0.000 -0.000 -0.000 3/15552 30.0 85.582 85.582 85.582 0.000 -0.000 -0.000 3/15552 40.0 44.307 44.307 44.307 0.000 -0.000 -0.000 3/15552 50.0 29.183 29.183 29.183 0.000 -0.000 -0.000 3/15552 60.0 21.796 21.796 21.796 0.000 -0.000 -0.000 3/15552 70.0 17.493 17.493 17.493 0.000 -0.000 -0.000 3/15552 80.0 14.681 14.681 14.681 0.000 -0.000 -0.000 3/15552 90.0 12.693 12.693 12.693 0.000 -0.000 -0.000 3/15552 100.0 11.206 11.206 11.206 0.000 -0.000 -0.000 3/15552 110.0 10.049 10.049 10.049 0.000 -0.000 -0.000 3/15552 120.0 9.120 9.120 9.120 0.000 -0.000 -0.000 3/15552 130.0 8.356 8.356 8.356 0.000 -0.000 -0.000 3/15552 140.0 7.714 7.714 7.714 0.000 -0.000 -0.000 3/15552 150.0 7.168 7.168 7.168 0.000 -0.000 -0.000 3/15552 160.0 6.697 6.697 6.697 0.000 -0.000 -0.000 3/15552 170.0 6.285 6.285 6.285 0.000 -0.000 -0.000 3/15552 180.0 5.923 5.923 5.923 0.000 -0.000 -0.000 3/15552 190.0 5.601 5.601 5.601 0.000 -0.000 -0.000 3/15552 200.0 5.313 5.313 5.313 0.000 -0.000 -0.000 3/15552 210.0 5.053 5.053 5.053 0.000 -0.000 -0.000 3/15552 220.0 4.819 4.819 4.819 0.000 -0.000 -0.000 3/15552 230.0 4.605 4.605 4.605 0.000 -0.000 -0.000 3/15552 240.0 4.410 4.410 4.410 0.000 -0.000 -0.000 3/15552 250.0 4.231 4.231 4.231 0.000 -0.000 -0.000 3/15552 260.0 4.066 4.066 4.066 0.000 -0.000 -0.000 3/15552 270.0 3.914 3.914 3.914 0.000 -0.000 -0.000 3/15552 280.0 3.773 3.773 3.773 0.000 -0.000 -0.000 3/15552 290.0 3.642 3.642 3.642 0.000 -0.000 -0.000 3/15552 300.0 3.519 3.519 3.519 0.000 -0.000 -0.000 3/15552 310.0 3.405 3.405 3.405 0.000 -0.000 -0.000 3/15552 320.0 3.298 3.298 3.298 0.000 -0.000 -0.000 3/15552 330.0 3.197 3.197 3.197 0.000 -0.000 -0.000 3/15552 340.0 3.103 3.103 3.103 0.000 -0.000 -0.000 3/15552 350.0 3.014 3.014 3.014 0.000 -0.000 -0.000 3/15552 360.0 2.930 2.930 2.930 0.000 -0.000 -0.000 3/15552 370.0 2.850 2.850 2.850 0.000 -0.000 -0.000 3/15552 380.0 2.775 2.775 2.775 0.000 -0.000 -0.000 3/15552 390.0 2.704 2.704 2.704 0.000 -0.000 -0.000 3/15552 400.0 2.636 2.636 2.636 0.000 -0.000 -0.000 3/15552 410.0 2.572 2.572 2.572 0.000 -0.000 -0.000 3/15552 420.0 2.511 2.511 2.511 0.000 -0.000 -0.000 3/15552 430.0 2.452 2.452 2.452 0.000 -0.000 -0.000 3/15552 440.0 2.396 2.396 2.396 0.000 -0.000 -0.000 3/15552 450.0 2.343 2.343 2.343 0.000 -0.000 -0.000 3/15552 460.0 2.292 2.292 2.292 0.000 -0.000 -0.000 3/15552 470.0 2.243 2.243 2.243 0.000 -0.000 -0.000 3/15552 480.0 2.197 2.197 2.197 0.000 -0.000 -0.000 3/15552 490.0 2.152 2.152 2.152 0.000 -0.000 -0.000 3/15552 500.0 2.109 2.109 2.109 0.000 -0.000 -0.000 3/15552 510.0 2.067 2.067 2.067 0.000 -0.000 -0.000 3/15552 520.0 2.028 2.028 2.028 0.000 -0.000 -0.000 3/15552 530.0 1.990 1.990 1.990 0.000 -0.000 -0.000 3/15552 540.0 1.953 1.953 1.953 0.000 -0.000 -0.000 3/15552 550.0 1.917 1.917 1.917 0.000 -0.000 -0.000 3/15552 560.0 1.883 1.883 1.883 0.000 -0.000 -0.000 3/15552 570.0 1.850 1.850 1.850 0.000 -0.000 -0.000 3/15552 580.0 1.818 1.818 1.818 0.000 -0.000 -0.000 3/15552 590.0 1.787 1.787 1.787 0.000 -0.000 -0.000 3/15552 600.0 1.758 1.758 1.758 0.000 -0.000 -0.000 3/15552 610.0 1.729 1.729 1.729 0.000 -0.000 -0.000 3/15552 620.0 1.701 1.701 1.701 0.000 -0.000 -0.000 3/15552 630.0 1.674 1.674 1.674 0.000 -0.000 -0.000 3/15552 640.0 1.648 1.648 1.648 0.000 -0.000 -0.000 3/15552 650.0 1.623 1.623 1.623 0.000 -0.000 -0.000 3/15552 660.0 1.598 1.598 1.598 0.000 -0.000 -0.000 3/15552 670.0 1.574 1.574 1.574 0.000 -0.000 -0.000 3/15552 680.0 1.551 1.551 1.551 0.000 -0.000 -0.000 3/15552 690.0 1.529 1.529 1.529 0.000 -0.000 -0.000 3/15552 700.0 1.507 1.507 1.507 0.000 -0.000 -0.000 3/15552 710.0 1.486 1.486 1.486 0.000 -0.000 -0.000 3/15552 720.0 1.465 1.465 1.465 0.000 -0.000 -0.000 3/15552 730.0 1.445 1.445 1.445 0.000 -0.000 -0.000 3/15552 740.0 1.426 1.426 1.426 0.000 -0.000 -0.000 3/15552 750.0 1.407 1.407 1.407 0.000 -0.000 -0.000 3/15552 760.0 1.388 1.388 1.388 0.000 -0.000 -0.000 3/15552 770.0 1.370 1.370 1.370 0.000 -0.000 -0.000 3/15552 780.0 1.353 1.353 1.353 0.000 -0.000 -0.000 3/15552 790.0 1.336 1.336 1.336 0.000 -0.000 -0.000 3/15552 800.0 1.319 1.319 1.319 0.000 -0.000 -0.000 3/15552 810.0 1.303 1.303 1.303 0.000 -0.000 -0.000 3/15552 820.0 1.287 1.287 1.287 0.000 -0.000 -0.000 3/15552 830.0 1.271 1.271 1.271 0.000 -0.000 -0.000 3/15552 840.0 1.256 1.256 1.256 0.000 -0.000 -0.000 3/15552 850.0 1.242 1.242 1.242 0.000 -0.000 -0.000 3/15552 860.0 1.227 1.227 1.227 0.000 -0.000 -0.000 3/15552 870.0 1.213 1.213 1.213 0.000 -0.000 -0.000 3/15552 880.0 1.199 1.199 1.199 0.000 -0.000 -0.000 3/15552 890.0 1.186 1.186 1.186 0.000 -0.000 -0.000 3/15552 900.0 1.173 1.173 1.173 0.000 -0.000 -0.000 3/15552 910.0 1.160 1.160 1.160 0.000 -0.000 -0.000 3/15552 920.0 1.147 1.147 1.147 0.000 -0.000 -0.000 3/15552 930.0 1.135 1.135 1.135 0.000 -0.000 -0.000 3/15552 940.0 1.123 1.123 1.123 0.000 -0.000 -0.000 3/15552 950.0 1.111 1.111 1.111 0.000 -0.000 -0.000 3/15552 960.0 1.100 1.100 1.100 0.000 -0.000 -0.000 3/15552 970.0 1.088 1.088 1.088 0.000 -0.000 -0.000 3/15552 980.0 1.077 1.077 1.077 0.000 -0.000 -0.000 3/15552 990.0 1.066 1.066 1.066 0.000 -0.000 -0.000 3/15552 1000.0 1.056 1.056 1.056 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m121212.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|