----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:19]------------------------- Compiled with OpenMP support (max 32 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 3.088842875000000 3.088842875000000 b 3.088842875000000 0.000000000000000 3.088842875000000 c 3.088842875000000 3.088842875000000 0.000000000000000 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 *3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.177685749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.177685749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.177685749999999 Atomic positions (fractional): *1 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 2 *9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 10 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 3 11 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 3 12 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.355371499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.355371499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.355371499999999 Atomic positions (fractional): *1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 2 *65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 3 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 3 69 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 3 70 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 3 71 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 3 72 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 73 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 3 74 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 3 75 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 3 76 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 3 77 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 3 78 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 3 79 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 3 80 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 3 81 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 3 82 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 3 83 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 3 84 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 3 85 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 3 86 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 3 87 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 3 88 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 3 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 3 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 3 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 3 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 3 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 3 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 3 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 3 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 -------------------------- Born effective charges -------------------------- 1 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 2 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 3 Ba 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 ---------------------------------------------------------------------------- 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: 0.017 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 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 2026-01-07 18:42:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:23]------------------------- Compiled with OpenMP support (max 32 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 3.088842875000000 3.088842875000000 b 3.088842875000000 0.000000000000000 3.088842875000000 c 3.088842875000000 3.088842875000000 0.000000000000000 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.355371499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.355371499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.355371499999999 Atomic positions (fractional): 1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 9 65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 65 70 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 65 71 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 65 72 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 65 73 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 65 74 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 65 75 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 65 76 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 65 77 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 65 78 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 65 79 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 65 80 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 65 81 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 65 82 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 65 83 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 65 84 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 65 85 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 65 86 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 65 87 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 65 88 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 65 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 65 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 65 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 65 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 65 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 65 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 65 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 65 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 -------------------------- Born effective charges -------------------------- 1 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 2 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 3 Ba 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 ---------------------------------------------------------------------------- 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: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:25]------------------------- Compiled with OpenMP support (max 32 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 3.088842875000000 3.088842875000000 b 3.088842875000000 0.000000000000000 3.088842875000000 c 3.088842875000000 3.088842875000000 0.000000000000000 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.355371499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.355371499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.355371499999999 Atomic positions (fractional): 1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 9 65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 65 70 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 65 71 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 65 72 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 65 73 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 65 74 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 65 75 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 65 76 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 65 77 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 65 78 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 65 79 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 65 80 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 65 81 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 65 82 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 65 83 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 65 84 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 65 85 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 65 86 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 65 87 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 65 88 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 65 89 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 65 90 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 65 91 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 65 92 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 65 93 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 65 94 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 65 95 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 65 96 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 0.0000000 0.0000000 0.0000000 2.3886360 -------------------------- Born effective charges -------------------------- 1 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 2 F -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 0.0000000 0.0000000 0.0000000 -1.2929419 3 Ba 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 0.0000000 0.0000000 0.0000000 2.5858838 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (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 ... [ 14 14 14 ] 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: 1.07, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -12.837 12.837 12.837) 22.234 0.455 ( -12.837 12.837 12.837) 22.234 0.877 ( -25.096 25.096 25.096) 43.468 5.610 ( -1.296 1.296 1.296) 2.245 5.610 ( -1.296 1.296 1.296) 2.245 7.363 ( 2.915 -2.915 -2.915) 5.049 7.395 ( 1.252 -1.252 -1.252) 2.168 7.395 ( 1.252 -1.252 -1.252) 2.168 10.043 ( 2.752 -2.752 -2.752) 4.766 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -11.635 11.635 11.635) 20.152 0.882 ( -11.635 11.635 11.635) 20.152 1.734 ( -24.257 24.257 24.257) 42.014 5.671 ( -2.112 2.112 2.112) 3.658 5.671 ( -2.112 2.112 2.112) 3.658 7.233 ( 4.324 -4.324 -4.324) 7.490 7.331 ( 2.368 -2.368 -2.368) 4.102 7.331 ( 2.368 -2.368 -2.368) 4.102 9.892 ( 5.972 -5.972 -5.972) 10.343 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -9.882 9.882 9.882) 17.116 1.256 ( -9.882 9.882 9.882) 17.116 2.550 ( -22.584 22.584 22.584) 39.117 5.751 ( -2.441 2.441 2.441) 4.229 5.751 ( -2.441 2.441 2.441) 4.229 7.079 ( 4.371 -4.371 -4.371) 7.570 7.232 ( 3.302 -3.302 -3.302) 5.718 7.232 ( 3.302 -3.302 -3.302) 5.718 9.632 ( 8.887 -8.887 -8.887) 15.393 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -7.740 7.740 7.740) 13.407 1.563 ( -7.740 7.740 7.740) 13.407 3.286 ( -19.562 19.562 19.562) 33.883 5.839 ( -2.672 2.672 2.672) 4.628 5.839 ( -2.672 2.672 2.672) 4.628 6.935 ( 3.912 -3.912 -3.912) 6.776 7.105 ( 4.035 -4.035 -4.035) 6.989 7.105 ( 4.035 -4.035 -4.035) 6.989 9.295 ( 10.152 -10.152 -10.152) 17.583 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -5.304 5.304 5.304) 9.187 1.790 ( -5.304 5.304 5.304) 9.187 3.885 ( -14.620 14.620 14.620) 25.323 5.937 ( -2.952 2.952 2.952) 5.113 5.937 ( -2.952 2.952 2.952) 5.113 6.813 ( 3.024 -3.024 -3.024) 5.237 6.957 ( 4.327 -4.327 -4.327) 7.494 6.957 ( 4.327 -4.327 -4.327) 7.494 8.956 ( 8.996 -8.996 -8.996) 15.582 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -2.684 2.684 2.684) 4.648 1.929 ( -2.684 2.684 2.684) 4.648 4.277 ( -7.754 7.754 7.754) 13.431 6.036 ( -2.503 2.503 2.503) 4.335 6.036 ( -2.503 2.503 2.503) 4.335 6.733 ( 1.482 -1.482 -1.482) 2.567 6.819 ( 3.344 -3.344 -3.344) 5.792 6.819 ( 3.344 -3.344 -3.344) 5.792 8.699 ( 5.421 -5.421 -5.421) 9.389 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -0.000 0.000 0.000) 0.000 1.975 ( -0.000 0.000 0.000) 0.000 4.412 ( -0.000 0.000 0.000) 0.000 6.086 ( 0.000 -0.000 -0.000) 0.000 6.086 ( 0.000 -0.000 -0.000) 0.000 6.709 ( -0.000 0.000 0.000) 0.000 6.754 ( -0.000 0.000 0.000) 0.000 6.754 ( -0.000 0.000 0.000) 0.000 8.602 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 -0.000 22.916) 22.916 0.532 ( 0.000 -0.000 22.916) 22.916 1.007 ( 0.000 -0.000 42.912) 42.912 5.580 ( -0.000 0.000 -0.606) 0.606 5.580 ( -0.000 0.000 -0.606) 0.606 7.318 ( -0.000 0.000 -8.480) 8.480 7.403 ( -0.000 0.000 -1.154) 1.154 7.403 ( -0.000 0.000 -1.154) 1.154 10.066 ( -0.000 0.000 -2.004) 2.004 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -5.801 5.801 20.234) 21.834 0.875 ( -5.986 5.986 20.884) 22.534 1.648 ( -12.689 12.689 37.007) 41.129 5.594 ( -1.899 1.899 -0.994) 2.863 5.634 ( -4.285 4.285 -0.420) 6.074 7.184 ( 1.082 -1.082 -12.427) 12.521 7.360 ( 2.086 -2.086 -1.309) 3.227 7.370 ( 1.441 -1.441 -1.646) 2.619 9.971 ( 5.186 -5.186 -3.546) 8.146 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -6.486 6.486 17.148) 19.447 1.249 ( -5.845 5.845 19.223) 20.925 2.386 ( -16.834 16.834 30.195) 38.451 5.639 ( -3.232 3.232 -1.590) 4.839 5.741 ( -4.478 4.478 0.872) 6.393 6.994 ( 0.954 -0.954 -15.698) 15.756 7.286 ( 3.168 -3.168 -0.830) 4.557 7.301 ( 2.727 -2.727 -1.902) 4.300 9.752 ( 8.880 -8.880 -5.860) 13.859 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -5.297 5.297 14.376) 16.210 1.578 ( -3.917 3.917 17.929) 18.765 3.100 ( -17.361 17.361 23.838) 34.221 5.704 ( -4.211 4.211 -1.978) 6.275 5.854 ( -3.728 3.728 1.970) 5.628 6.789 ( -0.531 0.531 -18.549) 18.564 7.195 ( 4.357 -4.357 0.113) 6.163 7.201 ( 3.936 -3.936 -2.038) 5.927 9.441 ( 11.087 -11.087 -6.999) 17.170 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -3.213 3.213 11.502) 12.367 1.840 ( -1.342 1.342 16.627) 16.735 3.716 ( -15.059 15.059 16.890) 27.181 5.791 ( -5.160 5.160 -1.646) 7.481 5.956 ( -3.070 3.070 1.924) 4.749 6.599 ( -2.735 2.735 -20.213) 20.580 7.073 ( 4.987 -4.987 -2.225) 7.395 7.090 ( 5.378 -5.378 1.392) 7.731 9.104 ( 11.085 -11.085 -5.679) 16.674 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -0.739 0.739 8.317) 8.382 2.022 ( 1.584 -1.584 15.221) 15.385 4.162 ( -10.122 10.122 8.816) 16.812 5.906 ( -5.773 5.773 -0.478) 8.179 6.028 ( -2.393 2.393 -1.286) 3.620 6.463 ( -5.400 5.400 -18.753) 20.248 6.924 ( 5.336 -5.336 -2.510) 7.952 6.992 ( 5.274 -5.274 3.824) 8.382 8.824 ( 8.776 -8.776 -1.886) 12.553 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 1.748 -1.748 4.941) 5.525 2.116 ( 4.719 -4.719 13.544) 15.099 4.374 ( -3.442 3.442 0.414) 4.886 6.018 ( -1.490 1.490 -8.348) 8.610 6.035 ( -4.609 4.609 1.162) 6.620 6.426 ( -7.510 7.510 -13.921) 17.510 6.783 ( 3.629 -3.629 -2.793) 5.843 6.954 ( 3.560 -3.560 7.979) 9.435 8.676 ( 4.429 -4.429 3.281) 7.071 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 4.085 -4.085 1.679) 6.017 2.114 ( 7.886 -7.886 11.315) 15.887 4.329 ( 3.973 -3.973 -7.050) 9.015 5.924 ( -1.044 1.044 -11.864) 11.956 6.115 ( 0.183 -0.183 2.504) 2.518 6.470 ( -8.591 8.591 -11.109) 16.462 6.723 ( -1.748 1.748 -2.684) 3.649 7.012 ( 1.650 -1.650 11.740) 11.970 8.702 ( -1.087 1.087 7.779) 7.930 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 6.328 -6.328 -1.170) 9.025 2.011 ( 10.840 -10.840 8.409) 17.485 4.032 ( 11.492 -11.492 -12.810) 20.693 5.810 ( -1.133 1.133 -11.583) 11.694 6.084 ( 4.572 -4.572 2.726) 7.017 6.567 ( -9.725 9.725 -8.587) 16.213 6.800 ( -6.497 6.497 -1.704) 9.345 7.128 ( 1.020 -1.020 12.709) 12.790 8.893 ( -6.072 6.072 10.078) 13.240 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 8.558 -8.558 -3.333) 12.554 1.809 ( 13.322 -13.322 5.070) 19.510 3.521 ( 17.918 -17.918 -15.805) 29.865 5.714 ( -1.382 1.382 -10.069) 10.257 5.993 ( 5.557 -5.557 2.415) 8.221 6.718 ( -10.206 10.206 -5.541) 15.460 6.952 ( -7.338 7.338 -0.743) 10.404 7.241 ( 1.206 -1.206 10.906) 11.038 9.193 ( -9.147 9.147 10.217) 16.483 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 10.799 -10.799 -4.490) 15.919 1.518 ( 15.186 -15.186 1.793) 21.551 2.863 ( 22.790 -22.790 -15.420) 35.729 5.640 ( -1.331 1.331 -8.184) 8.397 5.889 ( 5.408 -5.408 1.716) 7.839 6.903 ( -9.664 9.664 -2.440) 13.884 7.109 ( -6.458 6.458 -0.116) 9.134 7.321 ( 1.052 -1.052 7.398) 7.546 9.524 ( -9.588 9.588 8.375) 15.937 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 13.024 -13.024 -4.014) 18.851 1.156 ( 16.407 -16.407 -0.654) 23.212 2.134 ( 26.567 -26.567 -11.054) 39.164 5.588 ( -0.986 0.986 -5.319) 5.499 5.783 ( 4.930 -4.930 0.775) 7.015 7.100 ( -8.354 8.354 -0.054) 11.814 7.242 ( -5.002 5.002 0.155) 7.075 7.367 ( 0.260 -0.260 3.425) 3.445 9.805 ( -7.738 7.738 4.761) 11.934 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 14.888 -14.888 0.000) 21.055 0.761 ( 16.771 -16.771 0.000) 23.718 1.410 ( 29.390 -29.390 0.000) 41.564 5.572 ( -0.615 0.615 0.000) 0.870 5.684 ( 3.899 -3.899 0.000) 5.515 7.272 ( -6.119 6.119 0.000) 8.653 7.340 ( -3.332 3.332 0.000) 4.713 7.390 ( -0.584 0.584 0.000) 0.827 9.980 ( -4.939 4.939 0.000) 6.985 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 -0.000 22.425) 22.425 1.057 ( 0.000 -0.000 22.425) 22.425 1.970 ( 0.000 -0.000 40.069) 40.069 5.561 ( -0.000 0.000 -0.962) 0.962 5.561 ( -0.000 0.000 -0.962) 0.962 7.025 ( -0.000 0.000 -16.800) 16.800 7.362 ( -0.000 0.000 -2.400) 2.400 7.362 ( -0.000 0.000 -2.400) 2.400 9.998 ( -0.000 0.000 -3.808) 3.808 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -2.767 2.767 20.853) 21.217 1.371 ( -4.370 4.370 21.619) 22.485 2.499 ( -6.762 6.762 35.680) 36.940 5.568 ( -1.561 1.561 -1.177) 2.502 5.612 ( -4.900 4.900 -1.279) 7.046 6.801 ( 0.571 -0.571 -20.489) 20.505 7.317 ( 1.191 -1.191 -2.912) 3.364 7.318 ( 1.177 -1.177 -2.507) 3.009 9.876 ( 6.098 -6.098 -4.623) 9.785 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -3.096 3.096 18.251) 18.768 1.726 ( -4.257 4.257 21.423) 22.253 3.074 ( -10.390 10.390 28.528) 32.090 5.603 ( -2.799 2.799 -1.401) 4.199 5.730 ( -6.243 6.243 -1.511) 8.957 6.538 ( -0.057 0.057 -23.267) 23.267 7.241 ( 2.290 -2.290 -3.240) 4.581 7.255 ( 1.881 -1.881 -2.123) 3.403 9.627 ( 10.171 -10.171 -4.857) 15.181 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -1.876 1.876 15.235) 15.465 2.046 ( -1.587 1.587 21.821) 21.936 3.614 ( -11.418 11.418 19.973) 25.684 5.667 ( -4.075 4.075 -1.123) 5.872 5.849 ( -5.553 5.553 -2.170) 8.148 6.282 ( -2.088 2.088 -24.608) 24.785 7.136 ( 3.438 -3.438 -3.544) 6.017 7.182 ( 2.632 -2.632 -1.301) 3.944 9.320 ( 11.577 -11.577 -3.456) 16.734 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.255 -0.255 11.843) 11.849 2.297 ( 2.037 -2.037 22.110) 22.297 4.037 ( -9.515 9.515 10.355) 16.979 5.770 ( -5.503 5.503 -0.057) 7.783 5.910 ( -3.243 3.243 -7.194) 8.532 6.098 ( -6.035 6.035 -20.798) 22.481 7.001 ( 4.496 -4.496 -3.918) 7.468 7.112 ( 2.859 -2.859 0.766) 4.115 9.040 ( 10.328 -10.328 -0.205) 14.608 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 2.703 -2.703 8.273) 9.113 2.458 ( 6.017 -6.017 21.643) 23.256 4.274 ( -5.270 5.270 0.682) 7.484 5.830 ( -3.008 3.008 -15.608) 16.178 5.919 ( -6.442 6.442 1.600) 9.250 6.085 ( -7.732 7.732 -12.592) 16.677 6.843 ( 4.830 -4.830 -4.352) 8.100 7.085 ( 1.703 -1.703 4.206) 4.846 8.857 ( 7.045 -7.045 3.958) 10.721 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 5.026 -5.026 4.900) 8.633 2.513 ( 10.037 -10.037 19.707) 24.287 4.296 ( 0.235 -0.235 -6.918) 6.926 5.724 ( -3.030 3.030 -14.671) 15.284 6.090 ( -5.231 5.231 3.518) 8.192 6.131 ( -8.537 8.537 -11.641) 16.772 6.693 ( 2.960 -2.960 -4.910) 6.453 7.136 ( -0.271 0.271 7.228) 7.239 8.812 ( 2.537 -2.537 7.309) 8.142 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 7.103 -7.103 2.042) 10.250 2.446 ( 13.613 -13.613 15.920) 24.982 4.107 ( 6.849 -6.849 -11.350) 14.921 5.633 ( -2.430 2.430 -11.861) 12.349 6.197 ( 1.058 -1.058 4.416) 4.663 6.224 ( -10.275 10.275 -9.421) 17.318 6.636 ( -3.846 3.846 -4.636) 7.146 7.248 ( -1.216 1.216 8.259) 8.436 8.903 ( -2.407 2.407 8.406) 9.069 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 8.993 -8.993 -0.040) 12.719 2.253 ( 16.236 -16.236 10.616) 25.297 3.730 ( 13.697 -13.697 -11.941) 22.755 5.566 ( -1.978 1.978 -8.428) 8.880 6.149 ( 5.479 -5.479 2.549) 8.157 6.391 ( -11.715 11.715 -5.915) 17.592 6.753 ( -8.372 8.372 -2.046) 12.015 7.359 ( -0.351 0.351 6.990) 7.008 9.106 ( -6.957 6.957 7.275) 12.236 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 10.733 -10.733 -0.955) 15.209 1.947 ( 17.636 -17.636 4.697) 25.379 3.222 ( 19.597 -19.597 -8.041) 28.857 5.530 ( -1.521 1.521 -4.671) 5.142 6.036 ( 5.828 -5.828 1.094) 8.315 6.619 ( -11.916 11.916 -2.424) 17.026 6.935 ( -8.171 8.171 -0.520) 11.567 7.415 ( 1.022 -1.022 3.859) 4.121 9.373 ( -9.712 9.712 4.405) 14.424 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 12.237 -12.237 0.000) 17.306 1.560 ( 17.786 -17.786 0.000) 25.153 2.664 ( 24.132 -24.132 0.000) 34.128 5.532 ( -1.118 1.118 0.000) 1.582 5.910 ( 5.541 -5.541 0.000) 7.836 6.872 ( -10.824 10.824 0.000) 15.308 7.106 ( -6.770 6.770 0.000) 9.574 7.408 ( 1.288 -1.288 0.000) 1.821 9.629 ( -9.724 9.724 0.000) 13.751 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.000 -0.000 21.201) 21.201 1.563 ( 0.000 -0.000 21.201) 21.201 2.846 ( 0.000 -0.000 35.415) 35.415 5.538 ( -0.000 0.000 -0.978) 0.978 5.538 ( -0.000 0.000 -0.978) 0.978 6.548 ( -0.000 0.000 -24.185) 24.185 7.292 ( -0.000 0.000 -3.629) 3.629 7.292 ( -0.000 0.000 -3.629) 3.629 9.893 ( -0.000 0.000 -5.158) 5.158 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -1.193 1.193 19.538) 19.611 1.860 ( -4.467 4.467 20.373) 21.330 3.273 ( -3.071 3.071 30.853) 31.158 5.542 ( -1.327 1.327 -0.951) 2.103 5.580 ( -4.352 4.352 -1.389) 6.310 6.250 ( 0.100 -0.100 -26.732) 26.732 7.236 ( 0.994 -0.994 -4.055) 4.292 7.244 ( 0.382 -0.382 -3.811) 3.849 9.761 ( 5.848 -5.848 -5.177) 9.757 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -0.878 0.878 16.787) 16.832 2.216 ( -5.301 5.301 20.446) 21.777 3.679 ( -4.553 4.553 23.295) 24.169 5.578 ( -2.688 2.688 -0.692) 3.864 5.681 ( -5.827 5.827 -2.598) 8.640 5.942 ( -1.064 1.064 -27.622) 27.663 7.153 ( 2.035 -2.035 -4.318) 5.189 7.190 ( 0.605 -0.605 -3.245) 3.356 9.527 ( 9.307 -9.307 -3.840) 13.711 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 0.628 -0.628 13.321) 13.351 2.557 ( -2.748 2.748 21.692) 22.038 4.001 ( -4.596 4.596 13.114) 14.636 5.656 ( -4.386 4.386 0.159) 6.205 5.675 ( -2.999 2.999 -24.891) 25.250 5.775 ( -5.824 5.824 -5.881) 10.120 7.041 ( 3.246 -3.246 -4.528) 6.448 7.147 ( 0.643 -0.643 -1.459) 1.719 9.271 ( 9.801 -9.801 -1.144) 13.908 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 2.787 -2.787 9.534) 10.316 2.829 ( 2.015 -2.015 23.256) 23.430 4.177 ( -3.224 3.224 1.501) 4.801 5.506 ( -5.719 5.719 -21.495) 22.967 5.788 ( -6.228 6.228 1.490) 8.933 5.823 ( -4.970 4.970 -7.393) 10.201 6.898 ( 4.421 -4.421 -4.687) 7.814 7.136 ( 0.072 -0.072 1.280) 1.284 9.069 ( 7.813 -7.813 2.153) 11.257 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 5.008 -5.008 5.957) 9.255 2.984 ( 8.121 -8.121 23.050) 25.753 4.192 ( -1.431 1.431 -7.572) 7.837 5.433 ( -6.536 6.536 -16.432) 18.853 5.849 ( -5.472 5.472 -8.134) 11.228 5.974 ( -7.506 7.506 2.937) 11.015 6.733 ( 5.001 -5.001 -4.830) 8.565 7.177 ( -1.282 1.282 3.505) 3.946 8.967 ( 4.477 -4.477 4.704) 7.887 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 6.969 -6.969 2.995) 10.301 2.971 ( 13.924 -13.924 18.370) 26.930 4.081 ( 1.819 -1.819 -10.619) 10.926 5.415 ( -5.376 5.376 -10.849) 13.248 5.911 ( -7.859 7.859 -6.750) 13.003 6.190 ( -6.754 6.754 4.761) 10.673 6.567 ( 3.648 -3.648 -5.552) 7.579 7.270 ( -2.707 2.707 4.148) 5.645 8.966 ( 0.719 -0.719 5.204) 5.303 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 8.611 -8.611 0.891) 12.211 2.766 ( 17.397 -17.397 9.271) 26.292 3.866 ( 7.606 -7.606 -7.327) 13.015 5.426 ( -3.543 3.543 -5.047) 7.111 6.068 ( -10.841 10.841 -3.608) 15.751 6.303 ( 4.390 -4.390 3.956) 7.361 6.526 ( -7.833 7.833 -4.052) 11.796 7.380 ( -2.703 2.703 2.943) 4.824 9.047 ( -3.373 3.373 3.421) 5.870 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 9.907 -9.907 0.000) 14.011 2.399 ( 18.358 -18.358 0.000) 25.962 3.569 ( 14.175 -14.175 0.000) 20.046 5.462 ( -2.140 2.140 0.000) 3.026 6.182 ( 6.215 -6.215 0.000) 8.790 6.319 ( -12.352 12.352 0.000) 17.468 6.725 ( -9.452 9.452 0.000) 13.367 7.441 ( -0.824 0.824 0.000) 1.165 9.195 ( -7.421 7.421 0.000) 10.496 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 0.000 -0.000 18.705) 18.705 2.028 ( 0.000 -0.000 18.705) 18.705 3.595 ( 0.000 -0.000 29.006) 29.006 5.518 ( -0.000 0.000 -0.742) 0.742 5.518 ( -0.000 0.000 -0.742) 0.742 5.928 ( -0.000 0.000 -28.826) 28.826 7.198 ( -0.000 0.000 -4.455) 4.455 7.198 ( -0.000 0.000 -4.455) 4.455 9.765 ( -0.000 0.000 -5.717) 5.717 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -0.199 0.199 16.373) 16.375 2.299 ( -5.254 5.254 17.230) 18.764 3.909 ( -0.224 0.224 23.895) 23.897 5.525 ( -1.336 1.336 -0.509) 1.957 5.547 ( -3.023 3.023 -2.852) 5.140 5.598 ( -0.751 0.751 -27.307) 27.328 7.135 ( 0.924 -0.924 -4.538) 4.722 7.149 ( -0.230 0.230 -4.206) 4.219 9.642 ( 4.871 -4.871 -4.994) 8.508 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 0.682 -0.682 12.976) 13.012 2.650 ( -7.710 7.710 16.673) 19.922 4.135 ( 1.034 -1.034 15.915) 15.982 5.303 ( -2.470 2.470 -26.358) 26.589 5.572 ( -3.009 3.009 0.090) 4.257 5.617 ( -4.040 4.040 -2.860) 6.390 7.049 ( 2.029 -2.029 -4.413) 5.264 7.118 ( -0.763 0.763 -2.784) 2.986 9.448 ( 7.373 -7.373 -2.933) 10.832 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 2.369 -2.369 9.035) 9.636 3.020 ( -6.645 6.645 17.609) 19.960 4.209 ( 3.236 -3.236 4.959) 6.748 5.121 ( -5.608 5.608 -20.849) 22.307 5.661 ( -3.422 3.422 -4.358) 6.512 5.671 ( -5.073 5.073 1.000) 7.244 6.938 ( 3.379 -3.379 -4.090) 6.290 7.123 ( -1.360 1.360 -0.579) 2.009 9.256 ( 7.266 -7.266 -0.288) 10.279 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 4.327 -4.327 5.248) 8.061 3.340 ( -1.435 1.435 20.042) 20.145 4.112 ( 3.700 -3.700 -6.600) 8.423 5.076 ( -7.871 7.871 -14.364) 18.172 5.682 ( -3.092 3.092 -4.379) 6.189 5.829 ( -7.144 7.144 1.715) 10.247 6.799 ( 4.749 -4.749 -3.466) 7.558 7.165 ( -1.951 1.951 1.085) 2.965 9.118 ( 5.315 -5.315 1.730) 7.713 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 6.126 -6.126 2.148) 8.926 3.481 ( 10.892 -10.892 18.373) 23.976 3.948 ( -1.356 1.356 -12.433) 12.580 5.141 ( -8.394 8.394 -7.346) 13.960 5.720 ( -4.191 4.191 -2.800) 6.555 6.035 ( -8.803 8.803 1.747) 12.571 6.642 ( 5.826 -5.826 -2.413) 8.586 7.235 ( -2.817 2.817 1.343) 4.204 9.048 ( 2.734 -2.734 1.942) 4.327 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 7.592 -7.592 0.000) 10.737 3.233 ( 17.348 -17.348 0.000) 24.533 3.912 ( 0.391 -0.391 0.000) 0.553 5.279 ( -6.611 6.611 0.000) 9.349 5.833 ( -7.379 7.379 0.000) 10.435 6.267 ( -9.916 9.916 0.000) 14.023 6.481 ( 6.526 -6.526 0.000) 9.229 7.319 ( -3.526 3.526 0.000) 4.986 9.029 ( -0.003 0.003 0.000) 0.005 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 0.000 -0.000 14.369) 14.369 2.414 ( 0.000 -0.000 14.369) 14.369 4.174 ( 0.000 -0.000 20.839) 20.839 5.259 ( -0.000 0.000 -27.784) 27.784 5.504 ( -0.000 0.000 -0.419) 0.419 5.504 ( -0.000 0.000 -0.419) 0.419 7.094 ( -0.000 0.000 -4.309) 4.309 7.094 ( -0.000 0.000 -4.309) 4.309 9.638 ( -0.000 0.000 -5.097) 5.097 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 0.516 -0.516 11.104) 11.128 2.640 ( -6.255 6.255 11.848) 14.786 4.364 ( 2.087 -2.087 15.154) 15.438 4.969 ( -1.165 1.165 -23.748) 23.805 5.518 ( -1.583 1.583 -0.117) 2.241 5.524 ( -1.989 1.989 -0.933) 2.964 7.036 ( 0.972 -0.972 -3.753) 3.997 7.059 ( -0.993 0.993 -3.301) 3.588 9.539 ( 3.775 -3.775 -3.767) 6.534 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 1.736 -1.736 7.110) 7.522 2.962 ( -10.414 10.414 9.762) 17.669 4.403 ( 6.024 -6.024 6.960) 11.001 4.791 ( -3.953 3.953 -16.187) 17.125 5.560 ( -2.296 2.296 -1.832) 3.728 5.579 ( -3.557 3.557 0.385) 5.045 6.961 ( 2.188 -2.188 -2.914) 4.250 7.068 ( -2.125 2.125 -1.484) 3.351 9.394 ( 5.627 -5.627 -1.685) 8.134 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 3.309 -3.309 3.188) 5.663 3.325 ( -11.756 11.756 7.540) 18.255 4.254 ( 9.885 -9.885 -0.043) 13.979 4.775 ( -6.402 6.402 -7.996) 12.080 5.589 ( -2.152 2.152 -1.627) 3.451 5.692 ( -5.706 5.706 0.600) 8.091 6.867 ( 3.627 -3.627 -1.710) 5.406 7.116 ( -2.635 2.635 -0.095) 3.728 9.253 ( 5.553 -5.553 -0.048) 7.854 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 4.846 -4.846 0.000) 6.853 3.647 ( -10.703 10.703 0.000) 15.136 3.965 ( 13.805 -13.805 0.000) 19.524 4.898 ( -8.240 8.240 0.000) 11.654 5.631 ( -2.521 2.521 0.000) 3.565 5.852 ( -7.630 7.630 0.000) 10.791 6.756 ( 5.019 -5.019 0.000) 7.098 7.179 ( -2.662 2.662 0.000) 3.764 9.139 ( 4.312 -4.312 0.000) 6.099 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 0.000 -0.000 7.941) 7.941 2.676 ( 0.000 -0.000 7.941) 7.941 4.545 ( 0.000 -0.000 10.992) 10.992 4.711 ( -0.000 0.000 -17.954) 17.954 5.498 ( -0.000 0.000 -0.157) 0.157 5.498 ( -0.000 0.000 -0.157) 0.157 7.010 ( -0.000 0.000 -2.741) 2.741 7.010 ( -0.000 0.000 -2.741) 2.741 9.541 ( -0.000 0.000 -3.075) 3.075 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 0.942 -0.942 3.962) 4.180 2.830 ( -7.011 7.011 4.286) 10.802 4.558 ( 0.538 -0.538 -7.105) 7.145 4.611 ( 1.360 -1.360 2.786) 3.385 5.510 ( -1.082 1.082 -0.330) 1.565 5.518 ( -1.849 1.849 0.017) 2.615 6.973 ( 1.052 -1.052 -1.487) 2.104 7.005 ( -1.636 1.636 -1.261) 2.635 9.477 ( 3.076 -3.076 -1.424) 4.577 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 2.131 -2.131 0.000) 3.013 3.079 ( -11.716 11.716 0.000) 16.569 4.460 ( 6.499 -6.499 0.000) 9.190 4.617 ( -2.894 2.894 0.000) 4.092 5.538 ( -1.613 1.613 0.000) 2.281 5.584 ( -3.840 3.840 0.000) 5.430 6.926 ( 2.290 -2.290 0.000) 3.238 7.051 ( -2.715 2.715 0.000) 3.839 9.374 ( 4.937 -4.937 0.000) 6.982 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 0.000 -0.000 0.000) 0.000 2.769 ( 0.000 -0.000 0.000) 0.000 4.494 ( 0.000 -0.000 0.000) 0.000 4.674 ( 0.000 -0.000 0.000) 0.000 5.496 ( 0.000 -0.000 0.000) 0.000 5.496 ( 0.000 -0.000 0.000) 0.000 6.976 ( 0.000 -0.000 0.000) 0.000 6.976 ( 0.000 -0.000 0.000) 0.000 9.504 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 6.649 19.498) 20.601 1.205 ( 0.000 11.945 20.550) 23.770 2.173 ( 0.000 16.597 34.441) 38.231 5.553 ( -0.000 -0.656 -0.995) 1.192 5.715 ( 0.000 10.258 -0.493) 10.270 7.002 ( -0.000 -2.311 -16.319) 16.482 7.283 ( -0.000 -6.565 -2.490) 7.021 7.374 ( 0.000 1.117 -1.092) 1.562 9.868 ( -0.000 -9.682 -4.874) 10.840 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -2.382 5.777 17.545) 18.625 1.583 ( 1.294 13.199 19.769) 23.806 2.786 ( -8.064 16.958 28.548) 34.170 5.560 ( -4.824 -1.032 -1.300) 5.101 5.836 ( 0.267 10.918 0.079) 10.922 6.767 ( -0.743 -2.782 -19.265) 19.479 7.163 ( -0.829 -9.480 -2.953) 9.964 7.365 ( 3.727 2.658 -0.853) 4.656 9.643 ( 5.106 -12.438 -6.113) 14.770 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -2.253 4.045 15.388) 16.070 1.919 ( 5.166 12.053 19.068) 23.142 3.385 ( -12.221 15.249 21.432) 29.003 5.605 ( -7.957 -1.284 -1.589) 8.215 5.956 ( 1.127 10.489 0.509) 10.562 6.524 ( -3.005 -1.840 -21.232) 21.522 7.019 ( -2.120 -12.216 -2.846) 12.721 7.324 ( 7.352 3.072 -0.982) 8.028 9.344 ( 8.407 -12.709 -5.641) 16.249 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -0.520 2.263 12.882) 13.090 2.175 ( 9.403 9.293 18.111) 22.423 3.889 ( -12.480 11.430 13.340) 21.549 5.678 ( -10.631 -1.425 -1.543) 10.836 6.053 ( 2.366 9.211 -1.191) 9.584 6.322 ( -6.093 0.753 -20.458) 21.359 6.871 ( -3.527 -13.631 -2.147) 14.243 7.243 ( 9.811 2.168 -0.827) 10.082 9.052 ( 9.606 -10.126 -2.905) 14.256 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 2.402 0.893 9.761) 10.091 2.332 ( 12.934 5.134 16.896) 21.889 4.223 ( -9.157 5.935 4.638) 11.857 5.779 ( -12.798 -1.810 -1.604) 13.025 6.042 ( -0.152 4.618 -11.998) 12.857 6.252 ( -5.722 4.826 -9.770) 12.308 6.751 ( -4.385 -10.673 -1.399) 11.623 7.145 ( 9.699 0.952 1.229) 9.823 8.842 ( 8.736 -5.503 1.362) 10.415 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 6.069 0.000 6.069) 8.583 2.384 ( 15.336 -0.000 15.336) 21.688 4.338 ( -3.224 0.000 -3.224) 4.560 5.860 ( -7.537 0.000 -7.537) 10.659 5.968 ( -9.063 0.000 -9.063) 12.817 6.266 ( -5.468 -0.000 -5.468) 7.733 6.706 ( -2.835 0.000 -2.835) 4.009 7.096 ( 5.940 0.000 5.940) 8.400 8.766 ( 5.755 -0.000 5.755) 8.139 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 3.008 20.228) 20.450 1.684 ( 0.000 10.000 20.520) 22.827 2.948 ( 0.000 8.739 31.913) 33.088 5.529 ( -0.000 -0.782 -1.075) 1.330 5.687 ( 0.000 11.356 -1.615) 11.470 6.536 ( -0.000 -1.155 -23.668) 23.697 7.214 ( -0.000 -6.697 -3.517) 7.565 7.330 ( 0.000 3.033 -2.819) 4.141 9.754 ( -0.000 -11.128 -4.947) 12.178 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -0.635 2.444 18.409) 18.582 2.047 ( 0.414 11.514 19.957) 23.044 3.413 ( -4.908 8.789 25.102) 27.046 5.530 ( -4.466 -1.302 -1.286) 4.826 5.810 ( -0.003 12.897 -1.924) 13.040 6.242 ( -1.012 -0.640 -25.529) 25.557 7.087 ( -1.701 -9.683 -3.654) 10.488 7.320 ( 3.487 4.311 -2.921) 6.267 9.524 ( 4.961 -13.387 -4.240) 14.893 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.740 1.409 15.674) 15.754 2.380 ( 3.905 9.403 20.424) 22.821 3.824 ( -7.812 7.411 16.074) 19.347 5.569 ( -8.259 -1.881 -1.577) 8.616 5.913 ( 1.177 9.002 -8.074) 12.149 5.989 ( -3.432 5.258 -19.974) 20.938 6.949 ( -3.359 -12.061 -3.328) 12.955 7.281 ( 6.382 4.274 -2.369) 8.038 9.259 ( 7.539 -12.376 -2.026) 14.632 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 3.535 0.360 12.168) 12.676 2.634 ( 8.356 4.699 21.193) 23.261 4.114 ( -7.801 4.625 5.751) 10.738 5.639 ( -12.387 -2.811 -2.530) 12.951 5.751 ( -4.450 3.411 -21.770) 22.480 6.046 ( 1.245 13.307 -4.215) 14.014 6.813 ( -4.356 -12.698 -3.040) 13.764 7.226 ( 7.497 3.447 -0.167) 8.253 9.040 ( 7.656 -8.781 1.217) 11.714 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 7.025 -0.570 8.275) 10.870 2.777 ( 12.445 -1.630 20.995) 24.461 4.237 ( -5.041 1.509 -3.457) 6.296 5.627 ( -6.346 4.712 -18.770) 20.367 5.727 ( -15.224 -3.733 -3.743) 16.115 6.137 ( 1.539 12.027 -2.287) 12.339 6.688 ( -3.730 -9.841 -3.926) 11.232 7.201 ( 5.583 2.753 3.356) 7.072 8.920 ( 5.790 -3.964 4.443) 8.305 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 10.347 -1.558 4.642) 11.447 2.787 ( 15.637 -8.190 18.320) 25.440 4.191 ( 0.302 -1.713 -8.861) 9.031 5.556 ( -4.821 4.336 -14.089) 15.509 5.825 ( -18.369 -2.897 -5.519) 19.398 6.227 ( -0.000 3.929 1.687) 4.276 6.598 ( -2.256 -0.216 -5.818) 6.244 7.243 ( 1.699 2.178 5.796) 6.420 8.918 ( 2.762 1.236 6.375) 7.057 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 13.035 -2.760 1.793) 13.444 2.649 ( 17.675 -13.338 12.787) 25.570 3.987 ( 8.129 -6.027 -9.939) 14.184 5.510 ( -3.104 3.196 -9.257) 10.273 5.974 ( -20.588 -0.213 -4.249) 21.023 6.222 ( -0.315 -8.572 1.902) 8.786 6.642 ( -2.886 12.512 -4.412) 13.578 7.329 ( -1.266 0.717 5.742) 5.923 9.026 ( -0.627 6.619 6.198) 9.090 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 15.077 -4.095 0.087) 15.624 2.373 ( 18.711 -16.095 5.779) 25.349 3.648 ( 16.505 -10.629 -6.634) 20.722 5.490 ( -2.011 2.163 -4.627) 5.489 6.103 ( -0.372 -11.129 1.556) 11.243 6.211 ( -21.203 2.319 -2.933) 21.530 6.807 ( -3.885 13.776 -1.598) 14.402 7.400 ( -1.961 -1.664 3.509) 4.350 9.218 ( -3.811 11.364 3.987) 12.632 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 16.584 -5.280 -0.000) 17.404 1.995 ( 19.291 -16.114 -0.000) 25.136 3.227 ( 23.649 -14.461 -0.000) 27.720 5.503 ( -1.402 1.431 -0.000) 2.003 5.972 ( 0.292 -11.646 0.000) 11.650 6.486 ( -21.374 3.623 0.000) 21.678 6.994 ( -3.869 11.829 -0.000) 12.445 7.411 ( -1.284 -3.176 0.000) 3.426 9.448 ( -5.831 13.595 -0.000) 14.793 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 0.000 1.956 18.555) 18.658 2.139 ( 0.000 9.286 18.506) 20.706 3.626 ( 0.000 2.851 26.300) 26.454 5.505 ( -0.000 -1.126 -1.019) 1.518 5.648 ( 0.000 10.470 -1.616) 10.594 5.929 ( -0.000 0.091 -28.113) 28.113 7.123 ( -0.000 -6.406 -4.250) 7.687 7.248 ( 0.000 4.082 -4.027) 5.734 9.641 ( -0.000 -10.123 -4.743) 11.179 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 1.893 1.850 16.037) 16.254 2.488 ( -2.653 10.991 17.822) 21.107 3.925 ( -1.664 1.278 18.871) 18.987 5.494 ( -4.807 -2.425 -3.464) 6.402 5.626 ( -1.157 1.762 -25.166) 25.255 5.759 ( 0.479 12.568 -2.384) 12.802 6.997 ( -2.040 -9.114 -3.977) 10.151 7.243 ( 3.002 5.515 -3.391) 7.136 9.441 ( 4.092 -11.554 -3.064) 12.634 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 4.445 1.204 12.366) 13.196 2.842 ( -1.020 8.787 18.903) 20.870 4.112 ( -2.026 -0.923 8.592) 8.876 5.363 ( -6.245 2.074 -23.310) 24.221 5.548 ( -6.873 -1.500 -2.538) 7.479 5.866 ( 1.862 13.678 -2.851) 14.095 6.868 ( -3.384 -11.115 -3.487) 12.131 7.233 ( 5.032 6.065 -1.517) 8.026 9.233 ( 5.560 -10.134 -0.552) 11.573 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 7.443 0.191 8.321) 11.165 3.129 ( 3.874 2.745 20.984) 21.514 4.147 ( -1.855 -1.913 -2.886) 3.928 5.248 ( -9.169 4.979 -18.953) 21.635 5.591 ( -10.014 -3.352 -2.761) 10.915 5.978 ( 2.105 14.661 -1.559) 14.894 6.735 ( -3.276 -11.858 -3.392) 12.761 7.239 ( 5.180 5.865 0.996) 7.888 9.081 ( 4.705 -6.788 1.912) 8.477 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 10.266 -0.982 4.611) 11.296 3.266 ( 11.022 -7.163 20.349) 24.226 4.075 ( -1.909 0.173 -10.043) 10.224 5.241 ( -10.036 6.195 -13.241) 17.732 5.638 ( -11.905 -3.636 -3.338) 12.888 6.130 ( 0.126 14.326 1.116) 14.370 6.591 ( -2.057 -10.974 -3.862) 11.814 7.275 ( 3.228 5.239 2.547) 6.660 9.015 ( 2.711 -2.601 3.234) 4.957 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 12.507 -2.203 1.728) 12.816 3.157 ( 16.087 -15.684 11.143) 25.079 3.979 ( 1.974 0.415 -7.355) 7.627 5.305 ( -7.817 5.910 -6.286) 11.643 5.727 ( -15.663 -1.852 -2.392) 15.952 6.312 ( -1.357 6.070 5.031) 8.000 6.456 ( -1.580 -2.587 -6.105) 6.816 7.339 ( 0.210 3.981 2.205) 4.555 9.027 ( 0.656 2.033 2.593) 3.360 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 14.107 -3.329 -0.000) 14.495 2.822 ( 17.776 -17.812 0.000) 25.165 3.850 ( 9.561 -4.618 -0.000) 10.618 5.396 ( -4.014 3.843 0.000) 5.557 5.918 ( -20.311 1.278 0.000) 20.351 6.257 ( 0.395 -12.172 0.000) 12.178 6.582 ( -3.885 15.252 -0.000) 15.740 7.397 ( -1.925 1.413 0.000) 2.388 9.101 ( -1.460 7.112 -0.000) 7.260 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 0.000 2.028 14.470) 14.611 2.524 ( 0.000 9.200 14.433) 17.116 4.150 ( 0.000 -1.991 18.703) 18.809 5.270 ( -0.000 0.819 -26.782) 26.795 5.491 ( -0.000 -1.031 -1.051) 1.472 5.615 ( 0.000 9.069 -1.236) 9.153 7.025 ( -0.000 -5.944 -4.065) 7.201 7.155 ( 0.000 4.996 -3.796) 6.274 9.538 ( -0.000 -8.159 -4.025) 9.098 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 4.583 2.226 10.945) 12.073 2.850 ( -6.649 11.647 12.939) 18.636 4.274 ( 1.801 -5.429 11.135) 12.519 5.015 ( -2.813 2.509 -22.381) 22.696 5.485 ( -4.043 -2.046 -1.104) 4.664 5.712 ( 1.057 11.398 -1.572) 11.554 6.911 ( -1.943 -8.387 -3.250) 9.202 7.175 ( 2.365 7.098 -2.321) 7.834 9.380 ( 2.953 -9.208 -2.121) 9.900 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 7.320 1.440 6.765) 10.070 3.220 ( -7.670 11.296 12.798) 18.714 4.225 ( 5.115 -8.908 1.718) 10.415 4.895 ( -7.071 4.615 -15.282) 17.460 5.505 ( -6.975 -3.115 -1.506) 7.786 5.822 ( 1.566 13.211 -0.993) 13.341 6.797 ( -2.560 -10.311 -2.422) 10.897 7.212 ( 3.754 8.033 -0.455) 8.878 9.226 ( 3.548 -8.124 -0.156) 8.867 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 9.611 0.213 2.936) 10.052 3.560 ( -4.345 6.952 14.432) 16.598 4.007 ( 6.799 -9.825 -7.730) 14.230 4.923 ( -9.992 6.024 -7.982) 14.137 5.539 ( -8.568 -3.647 -1.332) 9.407 5.966 ( 0.330 14.673 0.059) 14.677 6.673 ( -1.918 -11.612 -1.574) 11.874 7.259 ( 3.919 7.592 0.563) 8.563 9.115 ( 2.576 -5.528 0.812) 6.152 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 11.355 -1.092 -0.000) 11.407 3.607 ( 14.605 -16.836 0.000) 22.288 3.859 ( -4.864 7.572 -0.000) 8.999 5.076 ( -10.977 6.898 0.000) 12.964 5.597 ( -10.575 -3.357 0.000) 11.095 6.151 ( -1.528 15.679 -0.000) 15.753 6.540 ( -0.935 -12.402 0.000) 12.437 7.306 ( 2.562 6.235 -0.000) 6.741 9.054 ( 1.445 -2.088 0.000) 2.539 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 0.000 2.369 8.038) 8.380 2.789 ( 0.000 9.453 8.099) 12.448 4.480 ( 0.000 -5.562 9.674) 11.159 4.738 ( -0.000 2.167 -17.508) 17.642 5.476 ( -0.000 -1.813 -0.406) 1.858 5.593 ( 0.000 7.943 -0.609) 7.966 6.945 ( -0.000 -5.492 -2.562) 6.060 7.083 ( 0.000 6.049 -2.286) 6.467 9.462 ( -0.000 -6.496 -2.403) 6.926 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 6.333 2.571 3.901) 7.870 3.062 ( -9.657 12.750 4.893) 16.726 4.435 ( 5.354 -9.260 2.766) 11.049 4.644 ( -4.360 3.325 -8.214) 9.876 5.466 ( -3.696 -2.769 -0.456) 4.641 5.689 ( 0.861 10.641 -0.435) 10.684 6.856 ( -1.630 -7.868 -1.287) 8.137 7.139 ( 1.813 8.356 -0.798) 8.588 9.346 ( 2.169 -7.741 -0.789) 8.078 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 8.394 1.545 -0.000) 8.535 3.379 ( -11.791 13.875 -0.000) 18.208 4.234 ( 9.233 -12.650 0.000) 15.661 4.711 ( -7.417 4.698 0.000) 8.779 5.486 ( -6.406 -3.409 0.000) 7.257 5.812 ( 0.873 12.911 -0.000) 12.941 6.767 ( -2.035 -9.998 0.000) 10.203 7.207 ( 3.221 8.850 -0.000) 9.418 9.224 ( 2.713 -7.359 0.000) 7.843 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 0.000 2.533 0.000) 2.533 2.885 ( 0.000 9.645 0.000) 9.645 4.525 ( 0.000 2.621 0.000) 2.621 4.592 ( -0.000 -6.954 0.000) 6.954 5.471 ( -0.000 -2.085 0.000) 2.085 5.586 ( 0.000 7.552 0.000) 7.552 6.915 ( -0.000 -5.296 0.000) 5.296 7.055 ( 0.000 6.546 0.000) 6.546 9.433 ( -0.000 -5.858 0.000) 5.858 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 0.000 1.679 17.680) 17.759 2.432 ( 0.000 15.384 18.133) 23.780 3.725 ( 0.000 5.423 18.950) 19.710 5.465 ( -0.000 -2.283 -2.014) 3.044 5.930 ( -0.000 -0.077 -25.694) 25.694 5.946 ( 0.000 14.070 -2.133) 14.231 6.907 ( -0.000 -12.103 -3.732) 12.666 7.357 ( 0.000 4.286 -2.909) 5.180 9.351 ( -0.000 -13.330 -2.855) 13.632 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 1.635 0.816 15.745) 15.851 2.795 ( 4.332 15.037 17.436) 23.428 3.963 ( -4.129 1.575 10.395) 11.295 5.419 ( -5.386 -4.032 -5.803) 8.885 5.674 ( -1.838 2.344 -21.079) 21.289 6.079 ( 1.001 14.185 -2.538) 14.445 6.728 ( -2.209 -13.781 -3.132) 14.304 7.354 ( 2.962 2.870 -1.498) 4.388 9.172 ( 3.132 -10.137 -0.836) 10.642 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 4.772 0.250 12.659) 13.531 3.059 ( 10.816 9.790 17.571) 22.837 4.092 ( -6.516 -0.884 0.773) 6.621 5.354 ( -11.511 -3.188 -14.079) 18.463 5.559 ( -3.479 2.641 -10.246) 11.138 6.186 ( 2.429 12.108 -2.090) 12.525 6.578 ( -4.645 -12.361 -2.802) 13.499 7.330 ( 4.509 1.222 1.305) 4.851 9.041 ( 4.059 -5.262 1.288) 6.770 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 8.744 0.000 8.744) 12.366 3.158 ( 16.084 0.000 16.084) 22.746 4.125 ( -5.690 0.000 -5.690) 8.047 5.318 ( -15.073 0.000 -15.073) 21.316 5.540 ( -5.603 -0.000 -5.603) 7.924 6.236 ( 1.272 -0.000 1.272) 1.799 6.510 ( -4.819 0.000 -4.819) 6.815 7.317 ( 3.868 0.000 3.868) 5.470 8.993 ( 3.157 -0.000 3.157) 4.465 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 0.000 1.151 15.015) 15.059 2.815 ( 0.000 15.322 14.619) 21.177 4.089 ( 0.000 -3.167 12.343) 12.743 5.277 ( -0.000 -0.914 -21.596) 21.615 5.475 ( -0.000 0.289 -5.171) 5.179 5.889 ( 0.000 13.826 -2.499) 14.050 6.824 ( -0.000 -11.269 -3.310) 11.746 7.296 ( 0.000 6.188 -2.101) 6.535 9.301 ( -0.000 -11.147 -1.739) 11.282 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 4.433 0.971 11.983) 12.813 3.161 ( -0.301 14.768 13.800) 20.215 4.125 ( -0.144 -7.238 3.814) 8.183 5.063 ( -5.125 1.014 -19.320) 20.014 5.444 ( -2.978 -0.985 -3.155) 4.449 6.017 ( 1.027 14.362 -2.318) 14.584 6.663 ( -1.967 -12.749 -2.361) 13.114 7.338 ( 2.528 5.783 0.023) 6.312 9.161 ( 1.860 -8.463 -0.283) 8.670 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 8.901 1.090 7.647) 11.785 3.449 ( 4.277 7.055 15.719) 17.753 4.029 ( -1.132 -6.423 -5.776) 8.712 4.982 ( -10.441 2.356 -13.752) 17.427 5.442 ( -5.253 -1.831 -2.707) 6.186 6.150 ( 1.127 14.144 -0.881) 14.216 6.519 ( -3.117 -12.952 -2.083) 13.484 7.371 ( 3.843 4.348 1.690) 6.044 9.068 ( 1.685 -4.271 0.911) 4.681 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 12.490 0.876 3.326) 12.955 3.493 ( 12.598 -12.212 11.043) 20.732 3.961 ( -3.166 5.678 -6.933) 9.505 5.037 ( -14.055 3.392 -7.193) 16.149 5.461 ( -7.037 -2.492 -1.693) 7.654 6.291 ( -0.358 5.387 3.247) 6.300 6.397 ( -3.053 -4.383 -4.543) 7.012 7.388 ( 3.210 2.163 1.740) 4.244 9.047 ( 0.721 0.688 1.254) 1.602 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 14.768 0.161 -0.000) 14.769 3.203 ( 14.782 -17.641 0.000) 23.015 4.000 ( 3.459 4.748 -0.000) 5.874 5.211 ( -14.123 4.626 0.000) 14.862 5.517 ( -10.831 -3.095 0.000) 11.264 6.223 ( -2.622 -14.517 0.000) 14.752 6.515 ( -2.144 15.060 -0.000) 15.212 7.385 ( 0.874 -0.406 -0.000) 0.964 9.090 ( -0.050 5.781 -0.000) 5.781 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 0.000 2.227 8.783) 9.060 3.088 ( -0.000 15.732 8.523) 17.892 4.296 ( -0.000 -10.110 5.667) 11.590 4.800 ( 0.000 2.872 -16.170) 16.423 5.423 ( 0.000 -2.480 -1.237) 2.771 5.842 ( 0.000 12.971 -1.414) 13.048 6.761 ( 0.000 -10.324 -1.996) 10.515 7.262 ( -0.000 8.520 -0.886) 8.566 9.268 ( 0.000 -9.320 -1.009) 9.375 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 7.280 2.410 4.505) 8.893 3.400 ( -6.450 15.993 5.924) 18.234 4.162 ( 4.653 -13.936 0.199) 14.693 4.727 ( -5.501 3.304 -8.147) 10.370 5.398 ( -3.185 -2.762 -1.010) 4.335 5.982 ( 0.528 14.072 -0.755) 14.102 6.624 ( -1.415 -11.957 -0.904) 12.074 7.344 ( 2.289 8.116 0.215) 8.435 9.156 ( 0.908 -7.541 -0.115) 7.596 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 10.999 1.999 -0.000) 11.179 3.707 ( -7.424 14.209 -0.000) 16.032 3.891 ( 9.447 -16.645 0.000) 19.139 4.811 ( -10.309 3.402 0.000) 10.856 5.410 ( -5.416 -2.709 0.000) 6.056 6.141 ( 0.107 14.945 -0.000) 14.945 6.493 ( -2.098 -13.374 0.000) 13.537 7.392 ( 3.664 5.701 -0.000) 6.777 9.079 ( 0.658 -3.953 0.000) 4.008 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 0.000 2.957 0.000) 2.957 3.190 ( 0.000 16.063 0.000) 16.063 4.360 ( -0.000 -12.904 0.000) 12.904 4.603 ( 0.000 3.761 0.000) 3.761 5.408 ( -0.000 -3.098 0.000) 3.098 5.826 ( 0.000 12.614 0.000) 12.614 6.737 ( -0.000 -9.911 0.000) 9.911 7.252 ( 0.000 9.548 0.000) 9.548 9.256 ( -0.000 -8.653 0.000) 8.653 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( 0.000 0.028 10.298) 10.298 3.485 ( -0.000 17.944 9.059) 20.102 4.025 ( -0.000 -13.026 -0.622) 13.040 4.846 ( 0.000 0.512 -13.654) 13.664 5.382 ( 0.000 -0.517 -3.060) 3.103 6.166 ( 0.000 14.517 -1.880) 14.638 6.479 ( 0.000 -13.769 -1.039) 13.808 7.419 ( -0.000 3.641 1.540) 3.953 9.088 ( -0.000 -4.922 -0.126) 4.923 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 5.908 0.000 5.908) 8.355 3.724 ( 7.021 0.000 7.021) 9.929 3.864 ( -4.475 -0.000 -4.475) 6.329 4.770 ( -6.947 0.000 -6.947) 9.825 5.361 ( -2.067 -0.000 -2.067) 2.923 6.297 ( 0.921 -0.000 0.921) 1.303 6.334 ( -2.184 0.000 -2.184) 3.088 7.450 ( 1.627 0.000 1.627) 2.301 9.057 ( 0.184 -0.000 0.184) 0.260 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 0.000 1.251 0.000) 1.251 3.595 ( 0.000 18.327 0.000) 18.327 4.010 ( -0.000 -16.985 0.000) 16.985 4.676 ( 0.000 1.969 0.000) 1.969 5.347 ( -0.000 -1.675 0.000) 1.675 6.144 ( 0.000 14.342 0.000) 14.342 6.467 ( -0.000 -13.172 0.000) 13.172 7.439 ( 0.000 5.098 0.000) 5.098 9.086 ( -0.000 -4.687 0.000) 4.687 =================== 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 3/24696 10.0 4716.965 4716.965 4716.965 -0.000 0.000 0.000 3/24696 20.0 1523.745 1523.745 1523.745 -0.000 0.000 0.000 3/24696 30.0 497.813 497.813 497.813 -0.000 -0.000 0.000 3/24696 40.0 213.786 213.786 213.786 -0.000 -0.000 0.000 3/24696 50.0 114.926 114.926 114.926 -0.000 -0.000 0.000 3/24696 60.0 72.673 72.673 72.673 -0.000 -0.000 0.000 3/24696 70.0 51.384 51.384 51.384 -0.000 -0.000 0.000 3/24696 80.0 39.218 39.218 39.218 -0.000 -0.000 0.000 3/24696 90.0 31.570 31.570 31.570 -0.000 -0.000 0.000 3/24696 100.0 26.399 26.399 26.399 -0.000 -0.000 0.000 3/24696 110.0 22.698 22.698 22.698 -0.000 -0.000 0.000 3/24696 120.0 19.930 19.930 19.930 -0.000 -0.000 0.000 3/24696 130.0 17.785 17.785 17.785 -0.000 -0.000 0.000 3/24696 140.0 16.074 16.074 16.074 -0.000 -0.000 0.000 3/24696 150.0 14.678 14.678 14.678 -0.000 -0.000 0.000 3/24696 160.0 13.515 13.515 13.515 -0.000 -0.000 0.000 3/24696 170.0 12.532 12.532 12.532 -0.000 -0.000 0.000 3/24696 180.0 11.689 11.689 11.689 -0.000 -0.000 0.000 3/24696 190.0 10.957 10.957 10.957 -0.000 -0.000 0.000 3/24696 200.0 10.315 10.315 10.315 -0.000 -0.000 0.000 3/24696 210.0 9.748 9.748 9.748 -0.000 -0.000 0.000 3/24696 220.0 9.242 9.242 9.242 -0.000 -0.000 0.000 3/24696 230.0 8.789 8.789 8.789 -0.000 -0.000 0.000 3/24696 240.0 8.379 8.379 8.379 -0.000 -0.000 0.000 3/24696 250.0 8.008 8.008 8.008 -0.000 -0.000 0.000 3/24696 260.0 7.669 7.669 7.669 -0.000 -0.000 0.000 3/24696 270.0 7.359 7.359 7.359 -0.000 -0.000 0.000 3/24696 280.0 7.073 7.073 7.073 -0.000 -0.000 0.000 3/24696 290.0 6.810 6.810 6.810 -0.000 -0.000 0.000 3/24696 300.0 6.566 6.566 6.566 -0.000 -0.000 0.000 3/24696 310.0 6.339 6.339 6.339 -0.000 -0.000 0.000 3/24696 320.0 6.128 6.128 6.128 -0.000 -0.000 0.000 3/24696 330.0 5.931 5.931 5.931 -0.000 -0.000 0.000 3/24696 340.0 5.746 5.746 5.746 -0.000 -0.000 0.000 3/24696 350.0 5.573 5.573 5.573 -0.000 -0.000 0.000 3/24696 360.0 5.411 5.411 5.411 -0.000 -0.000 0.000 3/24696 370.0 5.257 5.257 5.257 -0.000 -0.000 0.000 3/24696 380.0 5.113 5.113 5.113 -0.000 -0.000 0.000 3/24696 390.0 4.976 4.976 4.976 -0.000 -0.000 0.000 3/24696 400.0 4.846 4.846 4.846 -0.000 -0.000 0.000 3/24696 410.0 4.723 4.723 4.723 -0.000 -0.000 0.000 3/24696 420.0 4.607 4.607 4.607 -0.000 -0.000 0.000 3/24696 430.0 4.496 4.496 4.496 -0.000 -0.000 0.000 3/24696 440.0 4.390 4.390 4.390 -0.000 -0.000 0.000 3/24696 450.0 4.289 4.289 4.289 -0.000 -0.000 0.000 3/24696 460.0 4.193 4.193 4.193 -0.000 -0.000 0.000 3/24696 470.0 4.101 4.101 4.101 -0.000 -0.000 0.000 3/24696 480.0 4.013 4.013 4.013 -0.000 -0.000 0.000 3/24696 490.0 3.929 3.929 3.929 -0.000 -0.000 0.000 3/24696 500.0 3.849 3.849 3.849 -0.000 -0.000 0.000 3/24696 510.0 3.771 3.771 3.771 -0.000 -0.000 0.000 3/24696 520.0 3.697 3.697 3.697 -0.000 -0.000 0.000 3/24696 530.0 3.626 3.626 3.626 -0.000 -0.000 0.000 3/24696 540.0 3.557 3.557 3.557 -0.000 -0.000 0.000 3/24696 550.0 3.491 3.491 3.491 -0.000 -0.000 0.000 3/24696 560.0 3.427 3.427 3.427 -0.000 -0.000 0.000 3/24696 570.0 3.366 3.366 3.366 -0.000 -0.000 0.000 3/24696 580.0 3.307 3.307 3.307 -0.000 -0.000 0.000 3/24696 590.0 3.250 3.250 3.250 -0.000 -0.000 0.000 3/24696 600.0 3.195 3.195 3.195 -0.000 -0.000 0.000 3/24696 610.0 3.141 3.141 3.141 -0.000 -0.000 0.000 3/24696 620.0 3.090 3.090 3.090 -0.000 -0.000 0.000 3/24696 630.0 3.040 3.040 3.040 -0.000 -0.000 0.000 3/24696 640.0 2.992 2.992 2.992 -0.000 -0.000 0.000 3/24696 650.0 2.945 2.945 2.945 -0.000 -0.000 0.000 3/24696 660.0 2.900 2.900 2.900 -0.000 -0.000 0.000 3/24696 670.0 2.856 2.856 2.856 -0.000 -0.000 0.000 3/24696 680.0 2.813 2.813 2.813 -0.000 -0.000 0.000 3/24696 690.0 2.772 2.772 2.772 -0.000 -0.000 0.000 3/24696 700.0 2.732 2.732 2.732 -0.000 -0.000 0.000 3/24696 710.0 2.693 2.693 2.693 -0.000 -0.000 0.000 3/24696 720.0 2.655 2.655 2.655 -0.000 -0.000 0.000 3/24696 730.0 2.618 2.618 2.618 -0.000 -0.000 0.000 3/24696 740.0 2.583 2.583 2.583 -0.000 -0.000 0.000 3/24696 750.0 2.548 2.548 2.548 -0.000 -0.000 0.000 3/24696 760.0 2.514 2.514 2.514 -0.000 -0.000 0.000 3/24696 770.0 2.481 2.481 2.481 -0.000 -0.000 0.000 3/24696 780.0 2.449 2.449 2.449 -0.000 -0.000 0.000 3/24696 790.0 2.417 2.417 2.417 -0.000 -0.000 0.000 3/24696 800.0 2.387 2.387 2.387 -0.000 -0.000 0.000 3/24696 810.0 2.357 2.357 2.357 -0.000 -0.000 0.000 3/24696 820.0 2.328 2.328 2.328 -0.000 -0.000 0.000 3/24696 830.0 2.300 2.300 2.300 -0.000 -0.000 0.000 3/24696 840.0 2.272 2.272 2.272 -0.000 -0.000 0.000 3/24696 850.0 2.245 2.245 2.245 -0.000 -0.000 0.000 3/24696 860.0 2.219 2.219 2.219 -0.000 -0.000 0.000 3/24696 870.0 2.193 2.193 2.193 -0.000 -0.000 0.000 3/24696 880.0 2.168 2.168 2.168 -0.000 -0.000 0.000 3/24696 890.0 2.144 2.144 2.144 -0.000 -0.000 0.000 3/24696 900.0 2.120 2.120 2.120 -0.000 -0.000 0.000 3/24696 910.0 2.096 2.096 2.096 -0.000 -0.000 0.000 3/24696 920.0 2.073 2.073 2.073 -0.000 -0.000 0.000 3/24696 930.0 2.051 2.051 2.051 -0.000 -0.000 0.000 3/24696 940.0 2.029 2.029 2.029 -0.000 -0.000 0.000 3/24696 950.0 2.007 2.007 2.007 -0.000 -0.000 0.000 3/24696 960.0 1.986 1.986 1.986 -0.000 -0.000 0.000 3/24696 970.0 1.966 1.966 1.966 -0.000 -0.000 0.000 3/24696 980.0 1.945 1.945 1.945 -0.000 -0.000 0.000 3/24696 990.0 1.926 1.926 1.926 -0.000 -0.000 0.000 3/24696 1000.0 1.906 1.906 1.906 -0.000 -0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|