----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.706605900000000 2.706605900000000 b 2.706605900000000 0.000000000000000 2.706605900000000 c 2.706605900000000 2.706605900000000 0.000000000000000 Atomic positions (fractional): *1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.413211799999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.413211799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.413211799999999 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 2 *9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 10 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 3 11 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 12 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.826423599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.826423599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.826423599999998 Atomic positions (fractional): *1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 2 *65 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 66 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 67 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 68 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 3 69 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 70 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 71 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 3 72 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 3 73 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 3 74 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 3 75 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 3 76 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 3 77 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 3 78 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 3 79 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 3 80 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 3 81 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 3 82 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 3 83 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 3 84 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 3 85 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 3 86 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 3 87 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 3 88 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 3 89 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 3 90 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 3 91 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 3 92 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 3 93 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 3 94 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 3 95 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 3 96 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 -------------------------- Born effective charges -------------------------- 1 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 2 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 3 Ca 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.021 --------------------------------- 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 19:13:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.706605900000000 2.706605900000000 b 2.706605900000000 0.000000000000000 2.706605900000000 c 2.706605900000000 2.706605900000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.826423599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.826423599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.826423599999998 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 -------------------------- Born effective charges -------------------------- 1 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 2 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 3 Ca 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 ---------------------------------------------------------------------------- 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: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.706605900000000 2.706605900000000 b 2.706605900000000 0.000000000000000 2.706605900000000 c 2.706605900000000 2.706605900000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.826423599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.826423599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.826423599999998 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 65 66 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 65 67 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 65 68 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 65 70 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 65 71 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 65 72 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 65 73 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 65 74 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 65 75 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 65 76 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 65 77 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 65 78 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 65 79 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 65 80 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 65 81 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 65 82 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 65 83 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 65 84 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 65 85 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 65 86 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 65 87 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 65 88 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 65 89 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 65 90 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 65 91 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 65 92 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 65 93 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 65 94 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 65 95 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 65 96 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 0.0000000 0.0000000 0.0000000 2.3253482 -------------------------- Born effective charges -------------------------- 1 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 2 F -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 0.0000000 0.0000000 0.0000000 -1.1873695 3 Ca 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 0.0000000 0.0000000 0.0000000 2.3747391 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) 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 ... [ 16 16 16 ] 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: 1.22, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 145 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 7.553 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -22.630 22.630 22.630) 39.196 0.791 ( -22.630 22.630 22.630) 39.196 1.268 ( -36.401 36.401 36.401) 63.049 7.564 ( -0.658 0.658 0.658) 1.140 7.564 ( -0.658 0.658 0.658) 1.140 9.640 ( 1.555 -1.555 -1.555) 2.693 9.642 ( 1.495 -1.495 -1.495) 2.590 9.642 ( 1.495 -1.495 -1.495) 2.590 13.918 ( 4.123 -4.123 -4.123) 7.142 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -21.695 21.695 21.695) 37.578 1.560 ( -21.695 21.695 21.695) 37.578 2.515 ( -35.558 35.558 35.558) 61.589 7.596 ( -1.135 1.135 1.135) 1.965 7.596 ( -1.135 1.135 1.135) 1.965 9.563 ( 2.827 -2.827 -2.827) 4.896 9.565 ( 2.943 -2.943 -2.943) 5.097 9.565 ( 2.943 -2.943 -2.943) 5.097 13.705 ( 8.141 -8.141 -8.141) 14.100 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -20.041 20.041 20.041) 34.712 2.285 ( -20.041 20.041 20.041) 34.712 3.725 ( -34.198 34.198 34.198) 59.232 7.641 ( -1.455 1.455 1.455) 2.520 7.641 ( -1.455 1.455 1.455) 2.520 9.439 ( 4.303 -4.303 -4.303) 7.454 9.439 ( 4.303 -4.303 -4.303) 7.454 9.450 ( 3.593 -3.593 -3.593) 6.224 13.357 ( 11.894 -11.894 -11.894) 20.601 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( -17.536 17.536 17.536) 30.373 2.939 ( -17.536 17.536 17.536) 30.373 4.876 ( -32.129 32.129 32.129) 55.649 7.698 ( -1.897 1.897 1.897) 3.286 7.698 ( -1.897 1.897 1.897) 3.286 9.268 ( 5.541 -5.541 -5.541) 9.597 9.268 ( 5.541 -5.541 -5.541) 9.597 9.324 ( 3.496 -3.496 -3.496) 6.055 12.886 ( 15.227 -15.227 -15.227) 26.375 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( -14.094 14.094 14.094) 24.411 3.489 ( -14.094 14.094 14.094) 24.411 5.934 ( -28.585 28.585 28.585) 49.511 7.778 ( -2.801 2.801 2.801) 4.852 7.778 ( -2.801 2.801 2.801) 4.852 9.057 ( 6.593 -6.593 -6.593) 11.420 9.057 ( 6.593 -6.593 -6.593) 11.420 9.228 ( 1.635 -1.635 -1.635) 2.832 12.308 ( 18.052 -18.052 -18.052) 31.266 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.905 ( -9.805 9.805 9.805) 16.983 3.905 ( -9.805 9.805 9.805) 16.983 6.818 ( -21.667 21.667 21.667) 37.529 7.899 ( -4.243 4.243 4.243) 7.348 7.899 ( -4.243 4.243 4.243) 7.348 8.815 ( 7.331 -7.331 -7.331) 12.698 8.815 ( 7.331 -7.331 -7.331) 12.698 9.252 ( -3.827 3.827 3.827) 6.628 11.643 ( 20.219 -20.219 -20.219) 35.020 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.163 ( -4.992 4.992 4.992) 8.646 4.163 ( -4.992 4.992 4.992) 8.646 7.381 ( -10.442 10.442 10.442) 18.085 8.074 ( -5.853 5.853 5.853) 10.138 8.074 ( -5.853 5.853 5.853) 10.138 8.555 ( 7.554 -7.554 -7.554) 13.085 8.555 ( 7.554 -7.554 -7.554) 13.085 9.540 ( -12.907 12.907 12.907) 22.356 10.923 ( 20.933 -20.933 -20.933) 36.256 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( -0.000 0.000 0.000) 0.000 4.249 ( -0.000 0.000 0.000) 0.000 7.555 ( -0.000 0.000 0.000) 0.000 8.295 ( 0.000 -0.000 -0.000) 0.000 8.295 ( 0.000 -0.000 -0.000) 0.000 8.304 ( -0.000 0.000 0.000) 0.000 8.304 ( -0.000 0.000 0.000) 0.000 9.985 ( -0.000 0.000 0.000) 0.000 10.346 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 -0.000 32.025) 32.025 0.740 ( 0.000 -0.000 32.025) 32.025 1.648 ( 0.000 -0.000 70.675) 70.675 7.524 ( -0.000 0.000 -2.469) 2.469 7.524 ( -0.000 0.000 -2.469) 2.469 9.542 ( -0.000 0.000 -10.920) 10.920 9.677 ( 0.000 -0.000 0.827) 0.827 9.677 ( 0.000 -0.000 0.827) 0.827 13.941 ( -0.000 0.000 -4.155) 4.155 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -15.530 15.530 26.789) 34.641 1.393 ( -20.462 20.462 26.409) 39.177 2.583 ( -11.486 11.486 64.660) 66.669 7.506 ( -1.510 1.510 -3.807) 4.365 7.556 ( -4.485 4.485 -2.821) 6.942 9.389 ( -0.484 0.484 -16.425) 16.440 9.661 ( 2.391 -2.391 1.272) 3.613 9.661 ( 2.391 -2.391 1.273) 3.613 13.797 ( 6.665 -6.665 -6.631) 11.525 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -18.782 18.782 22.297) 34.680 2.170 ( -20.115 20.115 25.308) 38.075 3.625 ( -18.205 18.205 55.218) 60.925 7.503 ( -2.813 2.813 -5.351) 6.668 7.643 ( -4.728 4.728 -0.863) 6.742 9.187 ( -1.202 1.202 -21.863) 21.929 9.596 ( 4.724 -4.724 1.705) 6.895 9.601 ( 4.394 -4.394 2.037) 6.540 13.494 ( 11.028 -11.028 -10.028) 18.542 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -18.327 18.327 19.196) 32.253 2.886 ( -16.063 16.063 25.855) 34.416 4.676 ( -22.150 22.150 45.335) 55.105 7.512 ( -4.101 4.101 -6.968) 9.066 7.752 ( -4.018 4.018 2.393) 6.166 8.944 ( -2.301 2.301 -27.015) 27.210 9.483 ( 6.948 -6.948 2.233) 10.077 9.511 ( 5.858 -5.858 3.115) 8.851 13.062 ( 14.568 -14.568 -13.371) 24.560 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( -15.784 15.784 16.472) 27.742 3.498 ( -10.920 10.920 25.649) 29.940 5.673 ( -23.655 23.655 34.591) 48.121 7.536 ( -5.795 5.795 -8.320) 11.678 7.890 ( -3.307 3.307 7.101) 8.503 8.676 ( -3.839 3.839 -31.305) 31.772 9.328 ( 9.031 -9.031 2.785) 13.072 9.414 ( 6.080 -6.080 4.838) 9.866 12.519 ( 17.580 -17.580 -16.143) 29.643 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.761 ( -11.593 11.593 13.540) 21.263 3.973 ( -5.226 5.226 24.052) 25.162 6.531 ( -21.942 21.942 20.656) 37.277 7.596 ( -8.204 8.204 -8.999) 14.683 8.072 ( -2.645 2.645 11.792) 12.371 8.413 ( -5.592 5.592 -31.570) 32.545 9.133 ( 10.855 -10.855 3.336) 15.710 9.371 ( 3.180 -3.180 8.037) 9.210 11.884 ( 20.111 -20.111 -18.080) 33.701 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.105 ( -6.265 6.265 10.070) 13.412 4.287 ( 0.652 -0.652 20.865) 20.886 7.114 ( -16.095 16.095 2.664) 22.917 7.715 ( -11.089 11.089 -8.735) 17.951 8.118 ( -6.687 6.687 -26.282) 27.931 8.367 ( -0.642 0.642 13.581) 13.611 8.907 ( 12.204 -12.204 3.891) 17.692 9.515 ( -5.809 5.809 14.583) 16.737 11.183 ( 21.871 -21.871 -18.727) 36.158 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.278 ( -0.582 0.582 6.114) 6.169 4.420 ( 6.249 -6.249 15.680) 17.998 7.326 ( -9.274 9.274 -15.823) 20.552 7.906 ( -13.594 13.594 -7.632) 20.684 7.996 ( -7.368 7.368 -20.612) 23.096 8.522 ( 2.542 -2.542 15.069) 15.491 8.665 ( 12.797 -12.797 4.447) 18.636 9.985 ( -14.643 14.643 22.622) 30.669 10.469 ( 20.791 -20.791 -17.201) 34.065 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.275 ( 4.908 -4.908 2.111) 7.255 4.357 ( 11.048 -11.048 8.075) 17.587 7.227 ( -3.972 3.972 -25.837) 26.441 7.941 ( -0.655 0.655 -8.809) 8.857 8.158 ( -14.899 14.899 -6.129) 21.944 8.426 ( 12.395 -12.395 4.933) 18.211 8.607 ( -1.369 1.369 2.926) 3.509 9.845 ( 19.021 -19.021 -3.894) 27.180 10.682 ( -20.692 20.692 20.968) 35.999 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.098 ( 14.662 -14.662 -1.211) 20.770 4.104 ( 10.187 -10.187 -1.430) 14.478 6.903 ( 7.633 -7.633 -25.388) 27.587 7.776 ( 4.817 -4.817 -9.242) 11.481 8.212 ( 11.025 -11.025 5.179) 16.429 8.443 ( -14.843 14.843 -4.640) 21.497 8.684 ( -8.482 8.482 -7.807) 14.313 9.538 ( 11.191 -11.191 10.799) 19.160 11.404 ( -20.708 20.708 20.073) 35.504 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( 17.101 -17.101 -10.191) 26.243 3.776 ( 15.295 -15.295 -4.142) 22.024 6.255 ( 23.638 -23.638 -23.069) 40.616 7.592 ( -0.268 0.268 -11.866) 11.872 8.039 ( 9.102 -9.102 4.967) 13.797 8.729 ( -13.739 13.739 -3.340) 19.715 8.828 ( -11.472 11.472 -7.570) 17.903 9.512 ( 6.222 -6.222 16.306) 18.529 12.085 ( -19.296 19.296 17.370) 32.348 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 18.731 -18.731 -17.097) 31.527 3.309 ( 19.988 -19.988 -5.794) 28.855 5.337 ( 32.888 -32.888 -20.640) 50.884 7.507 ( -3.226 3.226 -10.835) 11.757 7.904 ( 7.200 -7.200 4.164) 11.001 8.994 ( -11.952 11.952 -2.232) 17.049 9.023 ( -11.242 11.242 -4.745) 16.591 9.579 ( 3.928 -3.928 14.500) 15.528 12.688 ( -17.064 17.064 14.104) 27.951 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 20.034 -20.034 -20.709) 35.094 2.729 ( 23.959 -23.959 -6.181) 34.442 4.294 ( 38.239 -38.239 -16.843) 56.640 7.475 ( -3.641 3.641 -8.729) 10.134 7.797 ( 5.670 -5.670 2.885) 8.522 9.225 ( -9.784 9.784 -1.307) 13.898 9.226 ( -9.712 9.712 -2.440) 13.950 9.649 ( 2.652 -2.652 10.294) 10.956 13.192 ( -14.207 14.207 10.353) 22.602 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 21.569 -21.569 -18.465) 35.658 2.073 ( 27.091 -27.091 -4.818) 38.614 3.201 ( 42.183 -42.183 -10.794) 60.624 7.470 ( -3.133 3.133 -5.561) 7.110 7.706 ( 4.411 -4.411 1.410) 6.395 9.408 ( -7.564 7.564 -0.888) 10.734 9.414 ( -7.416 7.416 -0.566) 10.503 9.689 ( 1.730 -1.730 5.289) 5.827 13.576 ( -10.873 10.873 5.825) 16.443 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 23.065 -23.065 0.000) 32.618 1.387 ( 29.216 -29.216 0.000) 41.318 2.122 ( 44.939 -44.939 0.000) 63.553 7.498 ( -2.262 2.262 -0.000) 3.198 7.627 ( 3.117 -3.117 0.000) 4.407 9.550 ( -5.098 5.098 -0.000) 7.210 9.553 ( -4.952 4.952 -0.000) 7.003 9.688 ( 0.994 -0.994 0.000) 1.406 13.821 ( -7.289 7.289 -0.000) 10.308 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 -0.000 31.913) 31.913 1.478 ( 0.000 -0.000 31.913) 31.913 3.249 ( 0.000 -0.000 67.701) 67.701 7.438 ( -0.000 0.000 -5.016) 5.016 7.438 ( -0.000 0.000 -5.016) 5.016 9.162 ( -0.000 0.000 -22.019) 22.019 9.705 ( 0.000 -0.000 1.505) 1.505 9.705 ( 0.000 -0.000 1.505) 1.505 13.798 ( -0.000 0.000 -8.260) 8.260 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -9.651 9.651 29.533) 32.534 2.040 ( -15.378 15.378 29.180) 36.392 4.074 ( -5.042 5.042 63.415) 63.815 7.388 ( -1.328 1.328 -6.450) 6.718 7.453 ( -6.311 6.311 -5.929) 10.715 8.882 ( -0.559 0.559 -27.525) 27.536 9.697 ( 2.303 -2.303 1.805) 3.724 9.699 ( 2.120 -2.120 1.893) 3.546 13.602 ( 7.365 -7.365 -10.250) 14.613 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -13.353 13.353 26.015) 32.147 2.775 ( -18.888 18.888 27.164) 38.097 4.919 ( -8.369 8.369 55.269) 56.522 7.348 ( -2.527 2.527 -8.088) 8.842 7.573 ( -9.206 9.206 -4.810) 13.879 8.556 ( -1.452 1.452 -32.690) 32.754 9.641 ( 4.513 -4.513 2.137) 6.731 9.654 ( 3.823 -3.823 2.492) 5.954 13.237 ( 12.684 -12.684 -12.361) 21.784 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( -13.519 13.519 22.804) 29.758 3.501 ( -16.121 16.121 27.485) 35.710 5.714 ( -10.912 10.912 42.774) 45.473 7.320 ( -3.956 3.956 -9.671) 11.173 7.764 ( -10.248 10.248 -0.934) 14.523 8.203 ( -3.050 3.050 -36.603) 36.856 9.538 ( 6.630 -6.630 2.465) 9.694 9.587 ( 4.777 -4.777 3.393) 7.560 12.743 ( 16.549 -16.549 -14.268) 27.410 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.689 ( -11.155 11.155 19.673) 25.217 4.130 ( -9.706 9.706 28.962) 32.050 6.378 ( -12.135 12.135 24.362) 29.800 7.315 ( -6.124 6.124 -10.755) 13.808 7.823 ( -5.330 5.330 -36.119) 36.897 8.079 ( -10.958 10.958 4.458) 16.125 9.392 ( 8.604 -8.604 2.757) 12.476 9.527 ( 3.970 -3.970 4.850) 7.419 12.153 ( 19.514 -19.514 -15.331) 31.570 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.106 ( -6.770 6.770 16.113) 18.743 4.599 ( -1.113 1.113 29.613) 29.654 6.792 ( -11.075 11.075 -1.208) 15.708 7.366 ( -9.256 9.256 -10.817) 16.981 7.563 ( -8.913 8.913 -32.355) 34.723 8.445 ( -9.059 9.059 13.799) 18.829 9.207 ( 10.298 -10.298 3.012) 14.872 9.554 ( -1.478 1.478 7.481) 7.767 11.501 ( 21.728 -21.728 -14.456) 33.958 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.361 ( -1.233 1.233 11.820) 11.948 4.844 ( 8.061 -8.061 25.796) 28.203 6.849 ( -9.872 9.872 -26.673) 30.106 7.501 ( -12.749 12.749 -9.583) 20.418 7.549 ( -12.073 12.073 -14.083) 22.133 8.706 ( -0.351 0.351 9.418) 9.431 8.990 ( 11.495 -11.495 3.245) 16.577 9.827 ( -13.194 13.194 9.881) 21.114 10.848 ( 22.260 -22.260 -7.798) 32.432 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.435 ( 4.256 -4.256 7.182) 9.371 4.808 ( 15.063 -15.063 14.341) 25.680 6.753 ( -9.181 9.181 -25.617) 28.719 7.705 ( -10.730 10.730 -7.353) 16.862 7.730 ( -15.339 15.339 -7.462) 22.940 8.671 ( 5.981 -5.981 -3.464) 9.141 8.756 ( 11.951 -11.951 3.435) 17.247 10.101 ( 3.122 -3.122 -9.045) 10.065 10.579 ( -4.421 4.421 22.796) 23.638 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.337 ( 9.159 -9.159 3.031) 13.303 4.499 ( 18.435 -18.435 0.534) 26.076 6.675 ( -3.414 3.414 -15.197) 15.946 7.795 ( -0.221 0.221 -5.491) 5.500 8.025 ( -16.286 16.286 -5.242) 23.621 8.427 ( 0.760 -0.760 -15.876) 15.913 8.524 ( 11.511 -11.511 3.490) 16.649 9.872 ( 8.728 -8.728 4.352) 13.088 11.167 ( -18.704 18.704 19.487) 32.855 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.000 ( 20.117 -20.117 -8.715) 29.754 4.089 ( 13.720 -13.720 -0.046) 19.402 6.470 ( 11.751 -11.751 -8.813) 18.811 7.544 ( 7.860 -7.860 -11.731) 16.161 8.310 ( 9.893 -9.893 3.169) 14.345 8.349 ( -15.394 15.394 -3.298) 22.018 8.442 ( -12.846 12.846 -10.045) 20.759 9.801 ( 5.483 -5.483 9.559) 12.308 11.816 ( -19.871 19.871 14.789) 31.756 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.392 ( 21.574 -21.574 -12.237) 32.872 3.709 ( 18.117 -18.117 -1.763) 25.681 5.886 ( 28.802 -28.802 -8.201) 41.550 7.341 ( -0.651 0.651 -9.184) 9.230 8.126 ( 8.626 -8.626 2.558) 12.464 8.666 ( -14.293 14.293 -1.924) 20.305 8.677 ( -13.850 13.850 -4.801) 20.167 9.803 ( 3.858 -3.858 8.442) 10.052 12.412 ( -19.034 19.034 10.278) 28.813 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 22.999 -22.999 -9.894) 33.997 3.221 ( 22.127 -22.127 -1.886) 31.349 5.036 ( 36.510 -36.510 -5.813) 51.958 7.313 ( -3.187 3.187 -4.904) 6.661 7.969 ( 7.032 -7.032 1.410) 10.044 8.945 ( -12.387 12.387 -1.794) 17.609 8.958 ( -12.252 12.252 -0.815) 17.345 9.802 ( 3.049 -3.049 4.780) 6.437 12.923 ( -17.107 17.107 5.502) 24.811 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 23.749 -23.749 0.000) 33.586 2.657 ( 25.332 -25.332 0.000) 35.825 4.106 ( 40.486 -40.486 0.000) 57.255 7.361 ( -3.395 3.395 -0.000) 4.801 7.831 ( 5.674 -5.674 0.000) 8.024 9.197 ( -10.158 10.158 -0.000) 14.365 9.210 ( -9.906 9.906 -0.000) 14.009 9.767 ( 2.413 -2.413 0.000) 3.412 13.319 ( -14.303 14.303 -0.000) 20.227 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 0.000 -0.000 31.608) 31.608 2.212 ( 0.000 -0.000 31.608) 31.608 4.761 ( 0.000 -0.000 63.030) 63.030 7.291 ( -0.000 0.000 -7.716) 7.716 7.291 ( -0.000 0.000 -7.716) 7.716 8.525 ( -0.000 0.000 -33.029) 33.029 9.745 ( 0.000 -0.000 1.926) 1.926 9.745 ( 0.000 -0.000 1.926) 1.926 13.561 ( -0.000 0.000 -12.230) 12.230 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -6.520 6.520 30.109) 31.490 2.726 ( -12.326 12.326 30.017) 34.711 5.484 ( -1.138 1.138 58.196) 58.219 7.207 ( -1.123 1.123 -9.243) 9.379 7.286 ( -7.557 7.557 -8.380) 13.581 8.122 ( -0.727 0.727 -38.091) 38.105 9.742 ( 2.199 -2.199 2.071) 3.736 9.746 ( 1.838 -1.838 2.166) 3.384 13.323 ( 7.247 -7.247 -13.882) 17.255 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -9.538 9.538 27.464) 30.598 3.418 ( -17.447 17.447 28.346) 37.580 6.120 ( -0.482 0.482 47.066) 47.071 7.129 ( -2.278 2.278 -10.902) 11.368 7.444 ( -12.750 12.750 -5.725) 18.918 7.690 ( -2.417 2.417 -41.246) 41.387 9.692 ( 4.319 -4.319 2.206) 6.494 9.714 ( 3.233 -3.233 2.650) 5.284 12.921 ( 12.791 -12.791 -14.941) 23.462 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.704 ( -9.573 9.573 24.546) 28.032 4.149 ( -16.814 16.814 28.303) 36.966 6.550 ( 0.564 -0.564 25.251) 25.264 7.066 ( -3.996 3.996 -12.324) 13.558 7.250 ( -4.536 4.536 -41.689) 42.180 7.803 ( -16.212 16.212 4.508) 23.366 9.594 ( 6.360 -6.360 2.293) 9.282 9.666 ( 3.767 -3.767 3.450) 6.347 12.404 ( 16.701 -16.701 -15.074) 28.019 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.164 ( -6.902 6.902 21.189) 23.329 4.817 ( -11.152 11.152 29.918) 33.820 6.566 ( -0.346 0.346 -22.950) 22.955 7.042 ( -6.887 6.887 -12.885) 16.152 7.064 ( -7.986 7.986 -11.774) 16.315 8.273 ( -15.724 15.724 9.971) 24.371 9.452 ( 8.251 -8.251 2.325) 11.898 9.635 ( 2.312 -2.312 4.471) 5.539 11.821 ( 19.127 -19.127 -13.199) 30.098 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.490 ( -1.998 1.998 16.764) 17.001 5.289 ( 1.537 -1.537 27.201) 27.287 6.278 ( -8.508 8.508 -34.786) 36.808 7.102 ( -10.997 10.997 -11.796) 19.519 7.191 ( -8.724 8.724 -3.564) 12.842 8.669 ( -9.314 9.314 3.843) 13.721 9.269 ( 9.845 -9.845 2.320) 14.115 9.699 ( -4.081 4.081 4.870) 7.551 11.252 ( 19.069 -19.069 -6.497) 27.739 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.633 ( 3.602 -3.602 11.254) 12.353 5.256 ( 12.613 -12.613 -1.162) 17.876 6.302 ( -11.749 11.749 -4.954) 17.339 7.283 ( -14.975 14.975 -8.981) 23.004 7.366 ( -10.651 10.651 -4.762) 15.798 8.714 ( 2.751 -2.751 -9.441) 10.212 9.054 ( 10.941 -10.941 2.277) 15.640 9.910 ( -8.950 8.950 -0.555) 12.669 10.889 ( 10.480 -10.480 9.089) 17.386 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.592 ( 8.307 -8.307 5.990) 13.187 4.838 ( 14.434 -14.434 -13.351) 24.391 6.542 ( -3.827 3.827 11.089) 12.339 7.574 ( -17.167 17.167 -5.712) 24.941 7.574 ( -11.584 11.584 -4.360) 16.953 8.368 ( 10.004 -10.004 -21.272) 25.547 8.821 ( 11.342 -11.342 2.142) 16.182 9.991 ( -0.176 0.176 -1.165) 1.191 11.047 ( -8.845 8.845 16.525) 20.725 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.319 ( 17.065 -17.065 -12.807) 27.321 4.401 ( 12.106 -12.106 2.180) 17.259 6.679 ( 5.703 -5.703 13.784) 15.970 7.623 ( 8.648 -8.648 -12.010) 17.141 7.926 ( -17.400 17.400 -3.083) 24.800 8.024 ( -10.005 10.005 -14.793) 20.470 8.585 ( 10.949 -10.949 1.797) 15.589 9.970 ( 2.522 -2.522 3.324) 4.876 11.530 ( -17.188 17.188 11.249) 26.784 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.767 ( 20.239 -20.239 -7.739) 29.650 4.092 ( 15.649 -15.649 0.159) 22.132 6.474 ( 23.683 -23.683 4.958) 33.858 7.265 ( 3.217 -3.217 -9.786) 10.792 8.281 ( -16.040 16.040 -3.514) 22.955 8.293 ( -16.307 16.307 -1.234) 23.094 8.361 ( 9.861 -9.861 1.094) 13.989 9.949 ( 2.894 -2.894 3.183) 5.186 12.055 ( -19.385 19.385 5.460) 27.952 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 22.688 -22.688 0.000) 32.086 3.689 ( 19.116 -19.116 0.000) 27.034 5.812 ( 32.797 -32.797 0.000) 46.382 7.223 ( -1.993 1.993 -0.000) 2.819 8.155 ( 8.468 -8.468 0.000) 11.976 8.620 ( -14.655 14.655 -0.000) 20.725 8.644 ( -14.500 14.500 -0.000) 20.507 9.900 ( 3.082 -3.082 0.000) 4.358 12.534 ( -19.057 19.057 -0.000) 26.951 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 0.000 -0.000 30.964) 30.964 2.935 ( 0.000 -0.000 30.964) 30.964 6.149 ( 0.000 -0.000 56.993) 56.993 7.080 ( -0.000 0.000 -10.614) 10.614 7.080 ( -0.000 0.000 -10.614) 10.614 7.645 ( -0.000 0.000 -42.881) 42.881 9.791 ( 0.000 -0.000 2.042) 2.042 9.791 ( 0.000 -0.000 2.042) 2.042 13.235 ( -0.000 0.000 -15.913) 15.913 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( -4.656 4.656 29.720) 30.441 3.417 ( -10.597 10.597 29.702) 33.269 6.696 ( 4.803 -4.803 38.517) 39.111 6.960 ( -0.957 0.957 -12.207) 12.282 7.108 ( -7.737 7.737 -11.165) 15.632 7.148 ( -4.686 4.686 -33.492) 34.141 9.790 ( 2.118 -2.118 2.015) 3.610 9.797 ( 1.532 -1.532 2.152) 3.053 12.964 ( 6.651 -6.651 -17.134) 19.546 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.815 ( -6.884 6.884 27.528) 29.199 4.072 ( -16.448 16.448 28.030) 36.424 6.608 ( -0.691 0.691 -45.521) 45.532 6.844 ( -2.178 2.178 -13.802) 14.142 6.860 ( -1.356 1.356 3.853) 4.304 7.596 ( -10.724 10.724 25.712) 29.852 9.740 ( 4.184 -4.184 1.945) 6.228 9.775 ( 2.583 -2.583 2.572) 4.468 12.550 ( 11.670 -11.670 -17.098) 23.764 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.276 ( -6.379 6.379 24.746) 26.339 4.792 ( -17.751 17.751 27.005) 36.871 6.103 ( -2.081 2.081 -46.584) 46.677 6.751 ( -4.420 4.420 -14.880) 16.140 6.946 ( -4.092 4.092 0.267) 5.793 8.109 ( -9.583 9.583 20.861) 24.877 9.642 ( 6.175 -6.175 1.817) 8.920 9.744 ( 2.830 -2.830 3.219) 5.136 12.053 ( 14.720 -14.720 -15.054) 25.691 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.652 ( -2.809 2.809 20.687) 21.065 5.459 ( -9.492 9.492 17.913) 22.385 5.671 ( -8.799 8.799 -34.411) 36.592 6.726 ( -8.507 8.507 -14.297) 18.685 7.055 ( -4.742 4.742 0.724) 6.746 8.485 ( -7.876 7.876 7.223) 13.275 9.498 ( 8.006 -8.006 1.644) 11.440 9.731 ( 1.364 -1.364 3.683) 4.157 11.557 ( 15.056 -15.056 -9.343) 23.252 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.857 ( 2.864 -2.864 14.307) 14.869 5.191 ( 0.858 -0.858 -31.980) 32.003 6.157 ( -14.141 14.141 22.621) 30.194 6.836 ( -13.795 13.795 -10.782) 22.291 7.179 ( -4.369 4.369 2.388) 6.624 8.582 ( -1.448 1.448 -10.951) 11.141 9.312 ( 9.534 -9.534 1.438) 13.559 9.785 ( -2.926 2.926 2.802) 4.997 11.196 ( 10.750 -10.750 0.715) 15.220 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.820 ( 3.904 -3.904 -22.785) 23.444 4.855 ( 7.684 -7.684 7.286) 13.083 6.694 ( -7.878 7.878 25.521) 27.847 7.106 ( -17.439 17.439 -5.876) 25.353 7.312 ( -5.385 5.385 1.684) 7.800 8.302 ( 6.935 -6.935 -24.388) 26.286 9.094 ( 10.591 -10.591 1.163) 15.023 9.904 ( -4.881 4.881 0.395) 6.915 11.112 ( 0.837 -0.837 8.028) 8.115 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.477 ( 9.115 -9.115 -11.080) 16.998 4.693 ( 10.753 -10.753 2.370) 15.390 7.067 ( 4.305 -4.305 29.180) 29.809 7.480 ( -18.464 18.464 -2.190) 26.204 7.504 ( -12.096 12.096 -1.700) 17.191 7.768 ( 10.662 -10.662 -29.171) 32.837 8.854 ( 11.023 -11.023 0.725) 15.605 9.992 ( -2.161 2.161 0.406) 3.083 11.310 ( -9.998 9.998 5.876) 15.312 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.133 ( 15.304 -15.304 0.000) 21.642 4.428 ( 13.174 -13.174 0.000) 18.630 7.064 ( 20.406 -20.406 0.000) 28.858 7.262 ( 4.826 -4.826 0.000) 6.826 7.868 ( -17.473 17.473 -0.000) 24.710 7.890 ( -17.841 17.841 -0.000) 25.232 8.606 ( 10.756 -10.756 0.000) 15.212 10.010 ( 0.889 -0.889 0.000) 1.258 11.663 ( -16.781 16.781 -0.000) 23.731 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.639 ( 0.000 -0.000 29.833) 29.833 3.639 ( 0.000 -0.000 29.833) 29.833 6.571 ( -0.000 0.000 -49.344) 49.344 6.800 ( -0.000 0.000 -13.695) 13.695 6.800 ( -0.000 0.000 -13.695) 13.695 7.385 ( 0.000 -0.000 49.781) 49.781 9.837 ( 0.000 -0.000 1.853) 1.853 9.837 ( 0.000 -0.000 1.853) 1.853 12.831 ( -0.000 0.000 -18.977) 18.977 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.020 ( -3.472 3.472 28.574) 28.993 4.091 ( -9.442 9.442 28.470) 31.446 6.010 ( -1.339 1.339 -49.836) 49.872 6.642 ( -0.875 0.875 -15.304) 15.354 6.691 ( -4.791 4.791 -13.848) 15.417 7.934 ( -0.130 0.130 43.339) 43.340 9.833 ( 2.075 -2.075 1.669) 3.375 9.843 ( 1.167 -1.167 1.853) 2.481 12.539 ( 5.657 -5.657 -19.430) 21.012 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( -4.974 4.974 26.557) 27.473 4.701 ( -15.379 15.379 26.079) 33.958 5.496 ( -2.852 2.852 -46.882) 47.056 6.492 ( -2.328 2.328 -16.752) 17.072 6.701 ( -9.288 9.288 -12.896) 18.408 8.366 ( 1.745 -1.745 33.738) 33.828 9.779 ( 4.114 -4.114 1.432) 5.991 9.830 ( 1.889 -1.889 2.120) 3.410 12.143 ( 9.456 -9.456 -17.679) 22.167 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.835 ( -3.401 3.401 23.417) 23.906 5.065 ( -4.572 4.572 -40.046) 40.565 5.378 ( -17.157 17.157 22.850) 33.329 6.381 ( -5.655 5.655 -17.016) 18.802 6.819 ( -12.104 12.104 -9.369) 19.514 8.609 ( 4.561 -4.561 19.752) 20.779 9.677 ( 6.074 -6.074 1.152) 8.666 9.809 ( 2.012 -2.012 2.326) 3.675 11.727 ( 10.668 -10.668 -12.559) 19.630 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.766 ( -4.490 4.490 -29.225) 29.907 5.092 ( 2.062 -2.062 16.386) 16.643 6.016 ( -17.235 17.235 17.272) 29.873 6.401 ( -11.924 11.924 -12.916) 21.241 7.042 ( -12.359 12.359 -1.326) 17.528 8.584 ( 8.711 -8.711 1.671) 12.431 9.527 ( 7.866 -7.866 0.843) 11.157 9.800 ( 0.808 -0.808 2.151) 2.436 11.398 ( 8.746 -8.746 -4.433) 13.140 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.597 ( -2.692 2.692 -14.897) 15.375 5.108 ( 7.230 -7.230 6.302) 12.011 6.561 ( -17.106 17.106 8.713) 25.713 6.641 ( -17.128 17.128 -5.028) 24.740 7.337 ( -8.150 8.150 9.642) 15.026 8.255 ( 13.091 -13.091 -13.263) 22.774 9.335 ( 9.376 -9.376 0.485) 13.269 9.831 ( -1.992 1.992 1.089) 3.020 11.230 ( 4.398 -4.398 1.266) 6.347 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.528 ( 1.795 -1.795 0.000) 2.539 4.943 ( 9.472 -9.472 0.000) 13.395 7.019 ( -17.974 17.974 -0.000) 25.420 7.034 ( -18.682 18.682 -0.000) 26.421 7.561 ( -0.600 0.600 -0.000) 0.848 7.767 ( 15.727 -15.727 0.000) 22.241 9.108 ( 10.471 -10.471 0.000) 14.809 9.912 ( -4.137 4.137 -0.000) 5.851 11.209 ( -1.765 1.765 -0.000) 2.496 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.309 ( 0.000 -0.000 28.098) 28.098 4.309 ( 0.000 -0.000 28.098) 28.098 5.423 ( -0.000 0.000 -48.319) 48.319 6.447 ( -0.000 0.000 -16.857) 16.857 6.447 ( -0.000 0.000 -16.857) 16.857 8.436 ( 0.000 -0.000 40.872) 40.872 9.875 ( 0.000 -0.000 1.400) 1.400 9.875 ( 0.000 -0.000 1.400) 1.400 12.370 ( -0.000 0.000 -20.463) 20.463 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.659 ( -2.730 2.730 26.709) 26.987 4.722 ( -7.923 7.923 24.573) 27.007 4.920 ( -2.422 2.422 -40.818) 40.962 6.253 ( -0.869 0.869 -18.413) 18.454 6.322 ( -6.686 6.686 -17.723) 20.087 8.836 ( 3.323 -3.323 33.644) 33.971 9.865 ( 2.060 -2.060 1.097) 3.113 9.880 ( 0.801 -0.801 1.254) 1.690 12.087 ( 4.255 -4.255 -18.928) 19.861 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.544 ( -4.022 4.022 -31.716) 32.222 5.035 ( -3.429 3.429 24.737) 25.208 5.277 ( -13.458 13.458 22.393) 29.388 6.071 ( -2.897 2.897 -19.627) 20.050 6.355 ( -13.400 13.400 -16.220) 24.944 9.030 ( 8.355 -8.355 22.130) 25.087 9.805 ( 4.089 -4.089 0.756) 5.831 9.869 ( 1.352 -1.352 1.124) 2.218 11.769 ( 6.339 -6.339 -13.538) 16.237 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.374 ( -5.565 5.565 -16.820) 18.570 5.328 ( 1.470 -1.470 17.294) 17.418 5.817 ( -14.465 14.465 12.853) 24.159 5.989 ( -9.691 9.691 -15.077) 20.375 6.588 ( -19.453 19.453 -8.412) 28.768 8.943 ( 14.175 -14.175 7.974) 21.574 9.695 ( 6.032 -6.032 0.393) 8.540 9.846 ( 1.462 -1.462 0.788) 2.212 11.510 ( 6.324 -6.324 -5.302) 10.398 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.407 ( -5.417 5.417 -0.000) 7.660 5.314 ( 6.547 -6.547 0.000) 9.259 6.220 ( -15.932 15.932 -0.000) 22.532 6.229 ( -15.590 15.590 -0.000) 22.048 7.021 ( -19.857 19.857 -0.000) 28.082 8.595 ( 18.199 -18.199 0.000) 25.737 9.537 ( 7.822 -7.822 0.000) 11.062 9.825 ( 0.571 -0.571 0.000) 0.808 11.348 ( 5.562 -5.562 0.000) 7.865 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.449 ( -0.000 0.000 -33.006) 33.006 4.930 ( 0.000 -0.000 25.521) 25.521 4.930 ( 0.000 -0.000 25.521) 25.521 6.023 ( -0.000 0.000 -19.741) 19.741 6.023 ( -0.000 0.000 -19.741) 19.741 9.236 ( 0.000 -0.000 26.964) 26.964 9.900 ( 0.000 -0.000 0.752) 0.752 9.900 ( 0.000 -0.000 0.752) 0.752 11.923 ( -0.000 0.000 -16.828) 16.828 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.177 ( -2.370 2.370 -18.000) 18.310 5.246 ( -2.660 2.660 23.643) 23.940 5.295 ( -6.888 6.888 21.581) 23.678 5.796 ( -0.592 0.592 -20.818) 20.835 5.889 ( -8.462 8.462 -18.688) 22.191 9.419 ( 5.573 -5.573 14.625) 16.613 9.883 ( 2.059 -2.059 0.382) 2.937 9.899 ( 0.618 -0.618 0.399) 0.960 11.731 ( 2.674 -2.674 -9.677) 10.390 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.153 ( -4.571 4.571 -0.000) 6.464 5.542 ( 3.297 -3.297 0.000) 4.662 5.623 ( -9.310 9.310 -0.000) 13.167 5.633 ( -9.580 9.580 -0.000) 13.548 6.070 ( -17.903 17.903 -0.000) 25.319 9.304 ( 11.359 -11.359 0.000) 16.064 9.814 ( 4.084 -4.084 0.000) 5.776 9.881 ( 1.160 -1.160 0.000) 1.641 11.595 ( 4.321 -4.321 0.000) 6.111 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.042 ( 0.000 -0.000 0.000) 0.000 5.402 ( -0.000 0.000 -0.000) 0.000 5.402 ( -0.000 0.000 -0.000) 0.000 5.618 ( 0.000 -0.000 0.000) 0.000 5.618 ( 0.000 -0.000 0.000) 0.000 9.575 ( -0.000 0.000 -0.000) 0.000 9.909 ( 0.000 -0.000 0.000) 0.000 9.909 ( 0.000 -0.000 0.000) 0.000 11.700 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.000 15.508 28.877) 32.778 1.963 ( 0.000 32.739 24.484) 40.882 3.428 ( 0.000 17.172 61.389) 63.746 7.419 ( -0.000 -1.650 -4.614) 4.901 7.614 ( 0.000 11.679 -3.543) 12.205 9.173 ( -0.000 0.929 -21.950) 21.969 9.580 ( -0.000 -10.831 1.541) 10.940 9.722 ( 0.000 1.430 1.813) 2.309 13.636 ( -0.000 -12.158 -9.091) 15.181 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -12.354 17.514 26.393) 34.000 2.634 ( -5.327 28.730 23.576) 37.545 4.355 ( -6.220 20.728 53.852) 58.038 7.371 ( -4.902 -1.807 -5.488) 7.577 7.724 ( 0.041 13.301 -2.494) 13.532 8.907 ( -0.851 1.562 -27.311) 27.369 9.450 ( -1.081 -16.158 1.956) 16.312 9.738 ( 5.166 2.387 2.428) 6.187 13.314 ( 6.152 -16.001 -11.967) 20.907 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( -14.048 18.476 23.144) 32.778 3.272 ( -7.412 20.847 23.981) 32.629 5.270 ( -10.457 22.224 43.827) 50.240 7.361 ( -7.597 -0.656 -6.183) 9.817 7.863 ( 0.053 13.454 0.184) 13.456 8.603 ( -2.276 2.587 -32.169) 32.353 9.280 ( -2.650 -21.185 2.570) 21.504 9.717 ( 9.780 3.516 3.152) 10.861 12.858 ( 10.946 -18.879 -14.560) 26.234 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( -9.956 18.750 19.183) 28.612 3.829 ( -6.983 11.720 25.240) 28.691 6.084 ( -13.459 19.213 29.572) 37.746 7.402 ( -8.794 4.111 -5.513) 11.164 8.042 ( -0.414 12.545 4.041) 13.186 8.289 ( -4.680 4.205 -34.628) 35.195 9.087 ( -4.776 -25.408 3.412) 26.078 9.675 ( 12.994 5.242 4.261) 14.645 12.298 ( 14.933 -21.021 -16.421) 30.570 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.002 ( -3.531 15.953 14.317) 21.724 4.282 ( -2.798 4.859 26.483) 27.070 6.644 ( -17.430 7.203 8.561) 20.711 7.544 ( -6.365 13.846 -5.413) 16.172 7.990 ( -5.675 9.394 -32.984) 34.762 8.308 ( -3.254 8.075 11.589) 14.495 8.896 ( -7.400 -26.870 4.697) 28.263 9.662 ( 12.197 8.737 6.519) 16.358 11.658 ( 18.496 -22.441 -17.020) 33.696 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.295 ( 1.808 8.579 9.962) 13.270 4.601 ( 6.782 2.104 24.710) 25.710 6.889 ( -23.106 -2.235 -8.565) 24.743 7.571 ( -9.104 6.999 -26.418) 28.806 7.971 ( -1.409 20.832 -9.416) 22.905 8.503 ( -1.978 -7.572 9.316) 12.167 8.809 ( -4.758 -12.321 10.628) 16.953 9.810 ( 0.914 15.306 11.079) 18.917 10.976 ( 21.638 -22.638 -14.719) 34.602 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.391 ( 6.052 0.000 6.052) 8.559 4.721 ( 17.762 -0.000 17.762) 25.120 6.962 ( -20.531 0.000 -20.531) 29.035 7.486 ( -20.439 -0.000 -20.439) 28.905 8.077 ( -0.613 -0.000 -0.613) 0.867 8.477 ( -1.099 0.000 -1.099) 1.554 8.858 ( 9.140 0.000 9.140) 12.925 10.166 ( -6.217 0.000 -6.217) 8.792 10.428 ( 14.069 -0.000 14.069) 19.896 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 0.000 11.865 30.169) 32.418 2.559 ( 0.000 25.800 27.016) 37.357 4.834 ( 0.000 7.340 59.332) 59.784 7.284 ( -0.000 -0.663 -7.145) 7.175 7.486 ( 0.000 14.926 -7.253) 16.595 8.539 ( -0.000 1.140 -32.875) 32.895 9.621 ( -0.000 -10.735 1.977) 10.915 9.769 ( 0.000 2.013 2.248) 3.017 13.392 ( -0.000 -13.724 -12.155) 18.332 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( -7.561 14.580 27.878) 32.356 3.201 ( -7.175 24.300 25.649) 36.053 5.583 ( -1.755 8.930 51.136) 51.940 7.216 ( -3.665 0.173 -7.993) 8.795 7.614 ( -2.786 18.294 -6.379) 19.573 8.154 ( -1.104 2.029 -37.618) 37.689 9.499 ( -1.430 -15.944 2.247) 16.165 9.798 ( 5.046 3.131 2.717) 6.530 13.017 ( 6.400 -18.166 -13.811) 23.700 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( -8.053 15.675 24.314) 30.029 3.854 ( -11.474 17.316 26.301) 33.515 6.223 ( -1.112 8.966 36.625) 37.723 7.192 ( -5.239 3.928 -8.306) 10.577 7.736 ( -2.268 5.996 -36.508) 37.067 7.852 ( -7.612 16.316 -5.897) 18.945 9.341 ( -3.310 -20.735 2.652) 21.165 9.792 ( 9.321 4.441 3.344) 10.853 12.520 ( 11.458 -21.006 -14.808) 28.139 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.981 ( -4.679 14.176 20.338) 25.229 4.454 ( -11.155 8.672 28.197) 31.539 6.590 ( -1.456 2.151 10.845) 11.151 7.228 ( -4.052 9.457 -16.610) 19.538 7.426 ( -5.491 12.610 -27.918) 31.122 8.183 ( -11.867 15.844 6.524) 20.843 9.163 ( -5.645 -24.491 3.133) 25.327 9.774 ( 11.666 6.531 4.267) 14.034 11.940 ( 15.566 -22.507 -14.389) 30.917 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.356 ( 0.403 9.261 16.166) 18.635 4.938 ( -3.482 1.267 29.233) 29.467 6.577 ( -7.871 -1.215 -19.510) 21.073 7.081 ( -10.966 3.187 -23.147) 25.811 7.576 ( 0.717 28.367 -5.914) 28.986 8.567 ( -10.310 7.128 8.392) 15.084 9.000 ( -8.696 -22.743 4.021) 24.678 9.801 ( 8.392 10.564 5.359) 14.517 11.331 ( 18.673 -22.157 -10.551) 30.837 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.548 ( 5.678 2.208 11.522) 13.034 5.173 ( 12.842 -4.720 21.050) 25.105 6.438 ( -17.610 4.011 -26.716) 32.248 7.066 ( -19.508 -2.192 -12.117) 23.069 7.830 ( 3.926 30.689 -5.473) 31.419 8.614 ( -4.555 -19.146 0.834) 19.699 8.986 ( -2.090 -3.811 1.859) 4.727 9.970 ( -3.430 12.333 2.174) 12.984 10.830 ( 17.259 -14.410 3.278) 22.721 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.542 ( 9.887 -5.646 6.437) 13.079 5.007 ( 23.097 -7.025 1.087) 24.166 6.492 ( -14.606 5.824 -9.391) 18.315 7.190 ( -29.773 -5.692 -7.997) 31.349 8.029 ( 4.263 15.343 -3.261) 16.255 8.418 ( -2.121 -9.939 -5.820) 11.711 8.856 ( 9.660 -4.908 -7.529) 13.195 10.014 ( 2.827 -4.598 -1.814) 5.694 10.887 ( -3.529 12.707 19.317) 23.390 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.331 ( 13.474 -14.925 -0.007) 20.107 4.596 ( 24.919 -5.935 -7.534) 26.701 6.598 ( -0.554 1.341 1.842) 2.344 7.419 ( -32.166 -7.180 -4.785) 33.303 7.848 ( 0.255 -18.916 -10.750) 21.758 8.452 ( 3.128 11.607 -2.676) 12.315 8.578 ( 8.525 4.878 -10.107) 14.093 9.922 ( 4.988 -5.635 5.987) 9.616 11.418 ( -13.814 21.236 15.736) 29.823 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.880 ( 20.226 -19.140 -7.947) 28.958 4.167 ( 22.124 -10.443 -4.420) 24.861 6.483 ( 20.300 -11.266 2.866) 23.393 7.349 ( 1.294 -10.258 -10.570) 14.786 7.852 ( -38.097 -5.147 -5.179) 38.790 8.255 ( 2.799 -16.682 -1.122) 16.953 8.749 ( 3.345 30.340 -4.467) 30.849 9.894 ( 4.131 -4.094 7.035) 9.128 12.003 ( -16.110 22.594 10.690) 29.737 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 24.658 -19.516 -7.261) 32.274 3.710 ( 21.339 -18.744 -2.582) 28.520 5.932 ( 38.950 -20.890 -1.574) 44.227 7.225 ( -4.389 -0.785 -5.027) 6.719 8.040 ( -0.631 -17.157 0.069) 17.169 8.213 ( -36.740 -2.956 -1.744) 36.900 9.009 ( 2.624 26.391 -1.751) 26.579 9.876 ( 3.421 -3.408 4.365) 6.509 12.541 ( -15.838 21.875 5.582) 27.577 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 26.853 -19.522 0.000) 33.199 3.187 ( 22.107 -25.337 0.000) 33.626 5.161 ( 48.074 -21.782 0.000) 52.779 7.261 ( -5.327 1.319 -0.000) 5.488 7.866 ( -2.194 -15.879 0.000) 16.030 8.576 ( -32.447 -2.064 -0.000) 32.513 9.249 ( 2.179 21.465 -0.000) 21.575 9.829 ( 2.921 -2.980 0.000) 4.173 12.990 ( -14.264 19.676 -0.000) 24.303 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 0.000 9.703 30.033) 31.561 3.201 ( 0.000 20.317 28.294) 34.833 6.132 ( 0.000 0.210 51.960) 51.961 7.087 ( -0.000 0.656 -9.906) 9.928 7.295 ( 0.000 16.711 -8.434) 18.719 7.663 ( -0.000 1.560 -42.593) 42.622 9.669 ( -0.000 -10.611 2.105) 10.817 9.823 ( 0.000 2.619 2.361) 3.526 13.074 ( -0.000 -13.437 -15.319) 20.376 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( -4.161 11.936 27.791) 30.530 3.812 ( -8.911 20.286 26.996) 34.924 6.629 ( 4.424 0.481 34.539) 34.824 7.001 ( -2.160 2.998 -10.732) 11.351 7.184 ( -1.395 3.270 -44.772) 44.913 7.498 ( -8.160 19.406 -0.050) 21.052 9.551 ( -1.725 -15.703 2.215) 15.952 9.861 ( 4.933 3.996 2.749) 6.918 12.675 ( 6.177 -17.713 -15.853) 24.561 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.037 ( -4.322 11.894 24.542) 27.612 4.471 ( -14.952 15.148 26.639) 34.098 6.626 ( 4.312 0.965 -33.017) 33.311 6.865 ( -1.750 1.563 -8.203) 8.532 7.058 ( -0.596 14.774 -2.054) 14.928 7.908 ( -14.237 15.481 10.680) 23.589 9.400 ( -3.780 -20.325 2.392) 20.811 9.870 ( 9.005 5.586 3.343) 11.112 12.175 ( 10.925 -19.977 -14.920) 27.222 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.459 ( -1.237 9.131 20.841) 22.787 5.095 ( -16.732 6.861 26.280) 31.901 6.168 ( -0.256 3.385 -42.330) 42.466 6.829 ( -3.323 1.258 -5.882) 6.872 7.241 ( 2.946 22.847 -2.765) 23.201 8.360 ( -15.683 11.207 7.877) 20.823 9.229 ( -6.080 -23.810 2.469) 24.698 9.870 ( 11.038 7.803 4.001) 14.097 11.643 ( 13.946 -19.842 -11.088) 26.667 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.732 ( 4.518 3.743 15.847) 16.898 5.478 ( 2.295 -2.892 1.498) 3.984 5.887 ( -20.570 6.106 -16.297) 26.945 6.848 ( -6.793 0.315 -2.234) 7.158 7.454 ( 4.483 29.483 -4.966) 30.232 8.624 ( -9.305 1.420 -4.314) 10.354 9.065 ( -8.678 -22.193 1.613) 23.884 9.907 ( 8.266 10.669 3.861) 14.038 11.190 ( 13.345 -15.204 -1.876) 20.317 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.796 ( 9.651 -3.227 8.644) 13.352 5.157 ( 11.775 -1.497 -21.952) 24.956 6.268 ( -26.069 -0.015 13.201) 29.221 6.936 ( -11.140 -3.041 1.838) 11.693 7.707 ( 5.118 33.540 -4.827) 34.270 8.481 ( 0.245 -12.822 -14.633) 19.457 8.927 ( -4.977 -16.781 -3.287) 17.809 9.996 ( 3.538 8.838 1.472) 9.633 11.020 ( 4.667 -1.754 9.855) 11.045 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.615 ( 11.662 -10.859 -5.872) 16.982 4.782 ( 17.410 -2.152 -7.580) 19.110 6.692 ( -14.373 -2.176 19.437) 24.272 7.077 ( -22.456 -6.436 -0.167) 23.360 7.924 ( 7.862 5.955 -8.352) 12.924 8.120 ( 4.737 12.866 -16.887) 21.752 8.712 ( -1.104 -18.876 -2.925) 19.133 10.035 ( 3.914 2.541 1.948) 5.057 11.245 ( -7.383 13.268 10.959) 18.725 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.208 ( 17.610 -13.851 -7.350) 23.579 4.480 ( 18.393 -8.702 -0.770) 20.362 6.907 ( 10.994 -7.707 20.798) 24.755 7.338 ( -25.600 -8.178 -3.363) 27.084 7.462 ( -4.657 -11.667 -19.974) 23.596 8.367 ( 3.397 34.431 -2.727) 34.706 8.472 ( -0.527 -19.897 -0.958) 19.927 10.024 ( 3.996 -0.739 2.350) 4.694 11.671 ( -13.688 20.434 5.706) 25.248 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 22.548 -17.470 0.000) 28.524 4.124 ( 19.372 -14.347 0.000) 24.106 6.587 ( 32.721 -19.449 0.000) 38.065 7.169 ( -2.680 -3.186 0.000) 4.164 7.790 ( -40.695 -3.621 -0.000) 40.856 8.245 ( -0.609 -19.351 0.000) 19.360 8.697 ( 2.904 31.078 -0.000) 31.213 9.976 ( 3.670 -2.481 0.000) 4.430 12.129 ( -15.880 22.652 -0.000) 27.664 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.735 ( 0.000 7.957 29.000) 30.072 3.856 ( 0.000 16.836 28.262) 32.897 6.597 ( -0.000 2.224 -48.823) 48.873 6.826 ( -0.000 2.342 -12.911) 13.121 6.857 ( 0.000 4.820 -3.731) 6.095 7.462 ( 0.000 6.959 37.168) 37.814 9.716 ( -0.000 -10.469 1.922) 10.644 9.876 ( 0.000 3.280 2.205) 3.953 12.688 ( -0.000 -12.018 -17.982) 21.628 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.173 ( -2.405 9.074 26.644) 28.249 4.434 ( -9.633 17.496 26.594) 33.259 6.070 ( -0.802 3.737 -48.668) 48.817 6.714 ( 0.491 5.316 -13.383) 14.408 6.891 ( -1.653 12.847 -8.579) 15.536 7.951 ( -3.612 1.752 33.242) 33.483 9.599 ( -1.964 -15.462 1.870) 15.698 9.923 ( 4.821 5.027 2.498) 7.400 12.290 ( 5.382 -15.339 -17.180) 23.652 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.595 ( -2.681 7.785 23.468) 24.870 5.059 ( -16.791 12.397 23.598) 31.504 5.590 ( -1.391 5.159 -45.082) 45.398 6.644 ( 0.635 10.490 -12.219) 16.117 6.996 ( -2.323 17.331 -7.551) 19.047 8.325 ( -5.118 -1.378 21.292) 21.941 9.449 ( -4.060 -19.989 1.808) 20.477 9.943 ( 8.780 6.898 2.861) 11.526 11.840 ( 8.818 -16.093 -13.719) 22.912 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.921 ( 1.298 3.890 17.183) 17.666 5.193 ( -0.387 6.303 -35.598) 36.154 5.615 ( -24.870 1.987 15.535) 29.390 6.699 ( 0.242 18.166 -4.209) 18.649 7.164 ( -0.761 20.030 -4.103) 20.460 8.498 ( -4.436 -4.570 3.581) 7.306 9.276 ( -6.132 -23.478 1.570) 24.316 9.953 ( 10.843 9.044 3.007) 14.436 11.438 ( 9.215 -13.464 -6.524) 17.571 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.856 ( 0.215 2.674 -24.095) 24.244 5.084 ( 10.667 1.723 8.976) 14.048 6.052 ( -35.007 -5.422 5.691) 35.878 6.961 ( 1.342 19.017 11.414) 22.220 7.374 ( 2.593 22.745 -0.700) 22.903 8.378 ( 0.270 -8.748 -15.314) 17.639 9.090 ( -7.719 -24.798 0.715) 25.981 9.980 ( 9.559 10.894 2.378) 14.687 11.203 ( 5.505 -6.880 1.752) 8.984 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.631 ( 4.476 -0.148 -12.699) 13.466 4.994 ( 15.204 -3.010 3.464) 15.881 6.466 ( -41.389 -6.233 1.904) 41.899 7.282 ( 5.288 2.344 25.160) 25.817 7.624 ( 4.894 32.345 -2.099) 32.781 7.974 ( 6.179 -10.655 -26.148) 28.904 8.895 ( -7.081 -24.337 -0.276) 25.348 10.031 ( 6.417 9.700 1.031) 11.676 11.193 ( -1.267 2.923 4.146) 5.228 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.439 ( 10.957 -6.118 0.000) 12.549 4.770 ( 16.812 -6.304 0.000) 17.955 6.905 ( -43.735 -5.465 -0.000) 44.075 7.391 ( 5.770 -14.227 0.000) 15.352 7.480 ( 14.983 -7.128 0.000) 16.592 7.972 ( 4.010 37.515 -0.000) 37.728 8.686 ( -4.333 -22.735 0.000) 23.145 10.061 ( 4.458 4.686 -0.000) 6.468 11.374 ( -8.468 13.376 -0.000) 15.831 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.384 ( 0.000 5.964 26.980) 27.631 4.498 ( 0.000 14.661 27.164) 30.868 5.462 ( -0.000 3.361 -47.581) 47.699 6.495 ( -0.000 4.378 -15.784) 16.380 6.569 ( -0.000 10.817 -16.255) 19.525 8.389 ( 0.000 -3.945 37.797) 38.002 9.755 ( -0.000 -10.330 1.460) 10.433 9.922 ( 0.000 3.994 1.743) 4.358 12.255 ( -0.000 -9.714 -19.072) 21.403 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.754 ( -3.364 4.647 20.752) 21.530 4.990 ( -1.767 10.120 -14.441) 17.722 5.050 ( -7.411 10.838 0.961) 13.164 6.373 ( 2.505 10.235 -15.849) 19.032 6.587 ( -7.181 16.929 -15.819) 24.257 8.688 ( 1.923 -9.238 28.053) 29.597 9.635 ( -2.128 -15.260 1.246) 15.458 9.973 ( 4.707 6.023 1.751) 7.842 11.901 ( 3.972 -11.441 -15.831) 19.932 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.669 ( -3.585 6.503 -29.749) 30.662 5.125 ( -1.880 3.969 20.147) 20.620 5.512 ( -14.536 3.801 13.048) 19.899 6.375 ( 1.996 23.915 -8.952) 25.613 6.756 ( -11.168 21.639 -11.898) 27.103 8.753 ( 5.453 -15.201 14.153) 21.474 9.482 ( -4.184 -19.747 0.963) 20.209 9.996 ( 8.570 7.984 1.598) 11.821 11.568 ( 5.443 -10.510 -9.109) 14.935 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.524 ( -3.273 7.188 -15.769) 17.636 5.318 ( 9.284 0.951 11.793) 15.039 5.772 ( -28.842 -6.492 -1.033) 29.582 6.693 ( 2.217 36.579 2.606) 36.739 7.067 ( -13.873 21.830 -3.399) 26.088 8.534 ( 10.208 -20.601 0.189) 22.992 9.300 ( -6.066 -23.355 0.540) 24.136 10.002 ( 10.684 9.885 1.114) 14.598 11.341 ( 4.496 -7.696 -1.990) 9.132 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.535 ( -0.880 5.301 -0.000) 5.373 5.223 ( 14.596 -1.800 0.000) 14.707 6.083 ( -38.364 -6.935 -0.000) 38.985 7.127 ( 3.671 39.717 -0.000) 39.886 7.439 ( -9.927 15.935 -0.000) 18.774 8.112 ( 13.377 -22.801 0.000) 26.435 9.099 ( -7.477 -25.396 0.000) 26.474 10.009 ( 9.968 11.156 -0.000) 14.961 11.229 ( 2.286 -3.736 0.000) 4.380 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.495 ( -0.000 3.935 -31.892) 32.134 4.982 ( 0.000 3.604 23.073) 23.352 5.104 ( 0.000 13.177 25.240) 28.472 6.103 ( -0.000 7.530 -17.772) 19.302 6.151 ( -0.000 11.782 -19.803) 23.042 9.128 ( 0.000 -9.220 24.740) 26.402 9.781 ( -0.000 -10.227 0.787) 10.257 9.954 ( 0.000 4.536 0.915) 4.627 11.844 ( -0.000 -6.654 -15.191) 16.584 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.281 ( -2.205 6.427 -17.251) 18.541 5.269 ( -7.215 -0.921 16.574) 18.099 5.522 ( -0.618 7.711 15.773) 17.568 6.024 ( 3.793 21.620 -11.434) 24.750 6.207 ( -12.230 19.757 -15.344) 27.845 9.168 ( 5.005 -15.949 11.726) 20.418 9.655 ( -2.187 -15.138 0.429) 15.301 10.000 ( 4.617 6.609 0.544) 8.080 11.614 ( 2.365 -7.231 -7.452) 10.649 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.299 ( -3.658 7.779 -0.000) 8.596 5.516 ( -22.768 -6.241 -0.000) 23.608 5.528 ( 11.443 1.574 0.000) 11.551 6.317 ( 2.737 35.606 -0.000) 35.711 6.555 ( -19.336 23.590 -0.000) 30.502 8.925 ( 9.936 -21.063 0.000) 23.288 9.493 ( -4.217 -19.646 0.000) 20.093 10.014 ( 8.441 8.431 -0.000) 11.930 11.456 ( 3.447 -7.357 0.000) 8.125 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.099 ( 0.000 4.805 0.000) 4.805 5.361 ( -0.000 -3.519 -0.000) 3.519 5.651 ( 0.000 2.681 -0.000) 2.681 5.667 ( 0.000 22.013 0.000) 22.013 5.789 ( 0.000 14.488 0.000) 14.488 9.437 ( -0.000 -11.833 0.000) 11.833 9.791 ( -0.000 -10.188 0.000) 10.188 9.964 ( 0.000 4.684 0.000) 4.684 11.646 ( -0.000 -4.612 0.000) 4.612 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.356 ( 0.000 15.872 27.306) 31.584 3.715 ( 0.000 21.331 23.861) 32.006 6.236 ( 0.000 9.847 43.496) 44.597 7.113 ( -0.000 1.677 -7.487) 7.672 7.715 ( -0.000 2.811 -41.813) 41.907 7.758 ( 0.000 21.811 -6.172) 22.668 9.302 ( -0.000 -21.119 2.346) 21.249 9.900 ( 0.000 3.708 3.189) 4.891 12.656 ( -0.000 -21.692 -14.807) 26.264 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.865 ( -4.540 15.160 24.004) 28.751 4.228 ( -5.342 14.340 23.489) 28.034 6.728 ( 9.788 7.182 25.312) 28.073 7.122 ( -6.257 8.035 -5.494) 11.571 7.281 ( -4.911 5.270 -39.491) 40.143 7.980 ( -4.559 21.682 -3.238) 22.392 9.070 ( -2.103 -25.821 2.610) 26.038 9.961 ( 4.147 4.104 3.870) 7.001 12.190 ( 5.668 -23.068 -14.599) 27.882 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.334 ( -3.742 13.117 19.349) 23.673 4.707 ( -10.635 5.588 23.540) 26.429 6.652 ( 11.024 1.318 -20.731) 23.516 6.940 ( -1.027 4.942 -17.830) 18.531 7.510 ( -7.898 22.574 4.449) 24.326 8.287 ( -11.134 17.080 0.911) 20.409 8.822 ( -5.201 -29.361 2.955) 29.964 9.996 ( 6.550 4.652 4.697) 9.307 11.676 ( 10.573 -21.938 -12.110) 27.198 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.667 ( 3.020 7.980 15.300) 17.519 5.147 ( -14.838 -0.251 21.377) 26.023 6.238 ( 3.393 2.300 -35.066) 35.304 6.863 ( 1.319 2.404 -5.067) 5.761 7.876 ( -0.938 27.723 -1.059) 27.759 8.497 ( -5.285 -15.912 0.456) 16.773 8.698 ( -17.484 -4.019 0.830) 17.959 10.035 ( 5.764 4.866 4.921) 9.007 11.202 ( 13.601 -16.194 -4.831) 21.692 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.786 ( 10.399 0.000 10.399) 14.706 5.430 ( 5.324 0.000 5.324) 7.529 5.953 ( -21.248 0.000 -21.248) 30.049 6.839 ( -1.005 0.000 -1.005) 1.421 8.090 ( 0.666 -0.000 0.666) 0.942 8.346 ( -3.741 0.000 -3.741) 5.291 8.834 ( -11.034 0.000 -11.034) 15.604 10.069 ( 3.621 0.000 3.621) 5.121 10.976 ( 8.379 -0.000 8.379) 11.850 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( 0.000 11.909 26.012) 28.608 4.285 ( 0.000 17.626 25.255) 30.798 6.671 ( -0.000 4.097 -47.542) 47.719 6.916 ( -0.000 5.704 -9.805) 11.344 7.018 ( 0.000 9.131 16.402) 18.772 7.718 ( 0.000 15.281 10.337) 18.449 9.355 ( -0.000 -20.736 2.176) 20.850 9.975 ( 0.000 4.872 3.258) 5.861 12.304 ( -0.000 -20.357 -15.580) 25.635 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.397 ( -3.618 9.399 21.838) 24.049 4.779 ( -6.730 10.859 23.718) 26.940 6.178 ( 0.166 5.516 -46.587) 46.913 6.882 ( 4.345 9.065 -5.809) 11.610 7.285 ( 0.785 20.275 1.948) 20.383 8.043 ( -9.091 7.103 12.187) 16.781 9.127 ( -2.316 -25.268 2.231) 25.472 10.052 ( 4.138 5.620 3.956) 8.022 11.867 ( 5.065 -20.262 -13.281) 24.750 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( -4.292 6.373 17.518) 19.129 5.206 ( -12.117 0.863 18.528) 22.155 5.731 ( 0.223 6.922 -42.130) 42.696 6.897 ( 7.508 9.942 1.576) 12.558 7.535 ( 2.386 28.052 -3.327) 28.349 8.325 ( -14.204 2.051 2.109) 14.505 8.882 ( -5.404 -28.762 2.188) 29.347 10.106 ( 6.840 6.288 4.518) 10.331 11.447 ( 8.102 -16.589 -7.689) 19.999 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.994 ( 4.431 1.907 9.289) 10.467 5.342 ( 2.980 5.773 -24.085) 24.945 5.560 ( -24.615 -4.381 3.267) 25.215 6.973 ( 8.989 5.107 12.294) 16.063 7.806 ( 3.328 32.106 -4.260) 32.558 8.398 ( -8.143 -6.436 -10.897) 15.049 8.669 ( -12.511 -25.263 -0.855) 28.204 10.146 ( 7.383 5.953 4.402) 10.456 11.169 ( 6.740 -7.736 1.034) 10.312 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.866 ( 9.021 -1.965 -12.119) 15.235 5.158 ( 14.707 3.747 -3.165) 15.504 5.898 ( -38.398 -7.294 2.347) 39.155 7.068 ( 8.314 -3.910 19.204) 21.289 8.059 ( 3.914 9.390 -3.811) 10.863 8.186 ( 0.915 8.120 -13.050) 15.397 8.530 ( -13.557 -18.152 -9.096) 24.414 10.165 ( 6.720 2.855 3.654) 8.165 11.166 ( -0.353 5.554 6.681) 8.695 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.572 ( 13.662 -5.197 -8.005) 16.665 4.933 ( 20.312 -3.436 -1.176) 20.634 6.318 ( -44.025 -6.426 1.107) 44.505 7.118 ( 4.616 -10.630 16.741) 20.361 7.712 ( 11.165 -14.187 -13.150) 22.335 8.346 ( -9.294 -19.845 -5.758) 22.658 8.443 ( 2.879 33.276 -3.215) 33.555 10.140 ( 5.869 -0.637 2.556) 6.433 11.422 ( -8.075 16.391 4.989) 18.941 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( 19.872 -10.596 0.000) 22.521 4.601 ( 21.865 -9.640 0.000) 23.896 6.780 ( -45.859 -5.236 -0.000) 46.157 7.100 ( -3.232 -10.381 0.000) 10.872 7.261 ( 24.132 -11.007 0.000) 26.524 8.155 ( -5.860 -21.944 0.000) 22.713 8.763 ( 2.754 30.277 -0.000) 30.402 10.074 ( 4.769 -2.851 0.000) 5.556 11.800 ( -12.676 21.863 -0.000) 25.272 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.541 ( 0.000 6.592 22.553) 23.497 4.868 ( 0.000 14.852 24.855) 28.954 5.573 ( -0.000 6.036 -45.569) 45.967 6.669 ( -0.000 11.225 -11.456) 16.039 6.957 ( 0.000 22.715 -12.808) 26.077 8.265 ( 0.000 -6.419 27.993) 28.720 9.400 ( -0.000 -20.370 1.680) 20.439 10.047 ( 0.000 6.344 2.796) 6.933 11.945 ( -0.000 -16.464 -15.190) 22.401 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.834 ( -6.409 1.598 11.963) 13.666 5.183 ( -0.486 8.196 -33.728) 34.713 5.294 ( -3.107 7.490 20.035) 21.614 6.728 ( 1.120 19.658 -6.368) 20.694 7.126 ( -1.635 29.324 -11.927) 31.699 8.423 ( -1.697 -13.340 16.377) 21.191 9.171 ( -2.420 -24.812 1.508) 24.975 10.135 ( 4.183 7.439 2.978) 9.039 11.590 ( 3.493 -14.608 -10.318) 18.222 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.827 ( -3.167 6.512 -24.779) 25.816 5.187 ( -9.152 0.822 9.658) 13.331 5.519 ( -1.651 -1.040 7.588) 7.835 6.978 ( -0.578 23.901 5.880) 24.621 7.385 ( -1.082 32.778 -8.651) 33.917 8.357 ( -1.111 -17.956 0.445) 17.996 8.921 ( -5.284 -28.483 1.174) 28.992 10.192 ( 7.114 8.120 2.735) 11.136 11.320 ( 3.987 -9.857 -3.413) 11.167 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.689 ( 0.477 6.670 -14.007) 15.521 5.354 ( 11.155 1.491 8.905) 14.351 5.600 ( -27.175 -8.055 -2.283) 28.436 7.365 ( 0.950 14.449 19.229) 24.072 7.693 ( 0.601 34.466 -6.654) 35.108 8.061 ( 2.117 -16.345 -13.960) 21.599 8.670 ( -9.195 -30.578 0.278) 31.932 10.221 ( 8.157 7.431 1.739) 11.170 11.203 ( 1.367 -2.640 1.132) 3.181 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.634 ( 5.829 2.822 0.000) 6.476 5.197 ( 19.629 -1.298 0.000) 19.672 5.911 ( -40.520 -7.798 -0.000) 41.264 7.522 ( 5.235 -21.882 0.000) 22.500 7.737 ( 6.774 8.751 -0.000) 11.067 8.060 ( 3.499 34.746 -0.000) 34.922 8.454 ( -13.486 -28.413 0.000) 31.451 10.210 ( 7.412 4.194 -0.000) 8.516 11.247 ( -3.116 6.913 -0.000) 7.582 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.621 ( -0.000 6.489 -28.524) 29.253 5.041 ( -0.000 0.691 14.137) 14.154 5.410 ( -0.000 11.105 21.335) 24.052 6.406 ( 0.000 19.017 -10.511) 21.729 6.607 ( -0.000 27.714 -16.073) 32.038 8.819 ( -0.000 -17.292 18.233) 25.128 9.430 ( 0.000 -20.100 0.917) 20.121 10.098 ( -0.000 7.571 1.524) 7.723 11.633 ( 0.000 -11.091 -10.835) 15.505 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.459 ( -1.917 8.611 -15.807) 18.102 5.190 ( -10.700 -5.563 7.141) 14.015 5.649 ( 7.572 4.209 8.937) 12.447 6.644 ( -6.399 28.572 0.303) 29.281 6.842 ( -2.753 34.721 -10.614) 36.411 8.699 ( 3.765 -24.128 6.513) 25.274 9.194 ( -2.453 -24.544 0.533) 24.672 10.182 ( 4.176 8.659 1.043) 9.670 11.416 ( 1.762 -9.236 -4.101) 10.258 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.497 ( -2.225 8.941 -0.000) 9.214 5.347 ( -23.305 -8.224 -0.000) 24.713 5.586 ( 15.387 2.770 0.000) 15.634 7.139 ( -14.203 26.573 -0.000) 30.130 7.192 ( 1.963 38.529 -0.000) 38.579 8.358 ( 7.538 -27.154 0.000) 28.181 8.935 ( -5.211 -28.382 0.000) 28.856 10.225 ( 7.169 8.888 -0.000) 11.419 11.282 ( 1.900 -6.827 0.000) 7.086 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.254 ( 0.000 8.278 0.000) 8.278 5.244 ( -0.000 -6.492 0.000) 6.492 5.729 ( 0.000 3.710 0.000) 3.710 6.260 ( 0.000 25.579 0.000) 25.579 6.349 ( 0.000 35.244 0.000) 35.244 9.041 ( -0.000 -22.013 0.000) 22.013 9.441 ( -0.000 -20.000 0.000) 20.000 10.115 ( 0.000 8.061 0.000) 8.061 11.497 ( -0.000 -7.944 0.000) 7.944 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.647 ( -0.000 2.029 14.434) 14.576 5.117 ( -0.000 6.584 22.265) 23.218 5.732 ( -0.000 7.539 -42.993) 43.649 7.023 ( -0.000 19.251 -3.260) 19.525 7.562 ( 0.000 26.044 -1.266) 26.075 8.124 ( -0.000 -3.526 6.906) 7.754 8.821 ( 0.000 -29.506 2.177) 29.586 10.187 ( 0.000 4.868 4.716) 6.778 11.543 ( 0.000 -16.925 -9.545) 19.431 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.812 ( -10.917 -3.487 5.655) 12.780 5.346 ( 3.737 3.804 -12.721) 13.794 5.422 ( -0.874 6.130 -2.760) 6.779 7.218 ( 9.189 20.522 4.319) 22.897 7.855 ( 0.825 28.001 -1.436) 28.050 8.124 ( -10.764 -6.909 -6.207) 14.217 8.501 ( -2.828 -32.715 2.052) 32.901 10.273 ( 2.974 3.089 5.116) 6.675 11.287 ( 2.819 -9.865 -3.880) 10.969 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.919 ( -11.059 0.000 -11.059) 15.640 5.180 ( -8.745 0.000 -8.745) 12.367 5.507 ( 8.724 0.000 8.724) 12.338 7.323 ( 13.351 0.000 13.351) 18.881 8.064 ( -8.274 -0.000 -8.274) 11.701 8.188 ( -7.158 -0.001 -7.158) 10.123 8.193 ( -2.306 0.001 -2.306) 3.261 10.304 ( 4.629 0.000 4.629) 6.546 11.187 ( 1.397 -0.000 1.397) 1.976 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.751 ( -0.000 2.813 -16.694) 16.930 5.036 ( -0.000 0.939 -3.748) 3.864 5.586 ( 0.000 4.358 16.913) 17.465 6.958 ( -0.000 27.741 -2.215) 27.830 7.366 ( 0.000 36.044 -10.740) 37.610 8.345 ( -0.000 -23.325 8.431) 24.802 8.861 ( 0.000 -28.928 1.210) 28.953 10.277 ( 0.000 7.018 2.810) 7.559 11.368 ( 0.000 -10.740 -5.350) 11.999 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.646 ( -3.414 6.199 -12.354) 14.238 5.049 ( -9.694 -5.223 0.283) 11.016 5.719 ( 8.731 1.648 8.221) 12.105 7.319 ( -3.265 28.868 3.886) 29.311 7.680 ( -0.607 33.430 -7.991) 34.377 8.099 ( 1.094 -24.133 0.669) 24.167 8.534 ( -2.649 -32.129 0.744) 32.247 10.357 ( 3.171 5.079 1.931) 6.291 11.232 ( 0.779 -5.304 -1.061) 5.465 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.688 ( -2.262 6.892 -0.000) 7.253 5.153 ( -21.563 -7.972 -0.000) 22.990 5.628 ( 16.009 0.391 0.000) 16.014 7.619 ( 2.993 -25.842 0.000) 26.015 7.758 ( -5.033 26.278 -0.000) 26.756 8.128 ( 2.156 31.402 -0.000) 31.476 8.201 ( -5.856 -34.429 0.000) 34.924 10.359 ( 4.890 1.247 0.000) 5.046 11.206 ( -0.809 1.805 -0.000) 1.978 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.460 ( 0.000 8.912 0.000) 8.912 5.074 ( -0.000 -7.670 0.000) 7.670 5.805 ( 0.000 2.568 0.000) 2.568 6.931 ( 0.000 31.537 0.000) 31.537 7.215 ( 0.000 38.121 0.000) 38.121 8.447 ( -0.000 -28.606 0.000) 28.606 8.875 ( -0.000 -28.710 0.000) 28.710 10.310 ( 0.000 7.907 0.000) 7.907 11.305 ( -0.000 -7.812 0.000) 7.812 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.594 ( 0.000 -0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.836 ( -0.000 -0.000 0.000) 0.000 7.654 ( -0.000 -26.779 0.000) 26.779 7.654 ( 0.000 26.779 0.000) 26.779 8.154 ( -0.000 -29.760 0.000) 29.760 8.154 ( 0.000 29.760 0.000) 29.760 10.418 ( -0.000 -0.000 0.000) 0.000 11.198 ( 0.000 0.000 0.000) 0.000 =================== 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 3/36864 10.0 2408.414 2408.414 2408.414 -0.000 0.000 0.000 3/36864 20.0 2174.436 2174.436 2174.436 -0.000 0.000 0.000 3/36864 30.0 903.120 903.120 903.120 -0.000 0.000 0.000 3/36864 40.0 348.020 348.020 348.020 -0.000 0.000 0.000 3/36864 50.0 167.998 167.998 167.998 -0.000 0.000 0.000 3/36864 60.0 100.094 100.094 100.094 -0.000 0.000 0.000 3/36864 70.0 68.850 68.850 68.850 -0.000 0.000 0.000 3/36864 80.0 52.015 52.015 52.015 -0.000 0.000 0.000 3/36864 90.0 41.822 41.822 41.822 -0.000 0.000 0.000 3/36864 100.0 35.089 35.089 35.089 -0.000 0.000 0.000 3/36864 110.0 30.338 30.338 30.338 -0.000 0.000 0.000 3/36864 120.0 26.810 26.810 26.810 -0.000 0.000 0.000 3/36864 130.0 24.083 24.083 24.083 -0.000 0.000 0.000 3/36864 140.0 21.907 21.907 21.907 -0.000 0.000 0.000 3/36864 150.0 20.125 20.125 20.125 -0.000 0.000 0.000 3/36864 160.0 18.635 18.635 18.635 -0.000 0.000 0.000 3/36864 170.0 17.367 17.367 17.367 -0.000 0.000 0.000 3/36864 180.0 16.274 16.274 16.274 -0.000 0.000 0.000 3/36864 190.0 15.320 15.320 15.320 -0.000 0.000 0.000 3/36864 200.0 14.478 14.478 14.478 -0.000 0.000 0.000 3/36864 210.0 13.730 13.730 13.730 -0.000 0.000 0.000 3/36864 220.0 13.059 13.059 13.059 -0.000 0.000 0.000 3/36864 230.0 12.453 12.453 12.453 -0.000 0.000 0.000 3/36864 240.0 11.904 11.904 11.904 -0.000 0.000 0.000 3/36864 250.0 11.403 11.403 11.403 -0.000 0.000 0.000 3/36864 260.0 10.944 10.944 10.944 -0.000 0.000 0.000 3/36864 270.0 10.521 10.521 10.521 -0.000 0.000 0.000 3/36864 280.0 10.131 10.131 10.131 -0.000 0.000 0.000 3/36864 290.0 9.770 9.770 9.770 -0.000 0.000 0.000 3/36864 300.0 9.434 9.434 9.434 -0.000 0.000 0.000 3/36864 310.0 9.121 9.121 9.121 -0.000 0.000 0.000 3/36864 320.0 8.829 8.829 8.829 -0.000 0.000 0.000 3/36864 330.0 8.555 8.555 8.555 -0.000 0.000 0.000 3/36864 340.0 8.298 8.298 8.298 -0.000 0.000 0.000 3/36864 350.0 8.056 8.056 8.056 -0.000 0.000 0.000 3/36864 360.0 7.828 7.828 7.828 -0.000 0.000 0.000 3/36864 370.0 7.613 7.613 7.613 -0.000 0.000 0.000 3/36864 380.0 7.410 7.410 7.410 -0.000 0.000 0.000 3/36864 390.0 7.217 7.217 7.217 -0.000 0.000 0.000 3/36864 400.0 7.034 7.034 7.034 -0.000 0.000 0.000 3/36864 410.0 6.860 6.860 6.860 -0.000 0.000 0.000 3/36864 420.0 6.695 6.695 6.695 -0.000 0.000 0.000 3/36864 430.0 6.537 6.537 6.537 -0.000 0.000 0.000 3/36864 440.0 6.387 6.387 6.387 -0.000 0.000 0.000 3/36864 450.0 6.244 6.244 6.244 -0.000 0.000 0.000 3/36864 460.0 6.107 6.107 6.107 -0.000 0.000 0.000 3/36864 470.0 5.976 5.976 5.976 -0.000 0.000 0.000 3/36864 480.0 5.851 5.851 5.851 -0.000 0.000 0.000 3/36864 490.0 5.730 5.730 5.730 -0.000 0.000 0.000 3/36864 500.0 5.615 5.615 5.615 -0.000 0.000 0.000 3/36864 510.0 5.504 5.504 5.504 -0.000 0.000 0.000 3/36864 520.0 5.397 5.397 5.397 -0.000 0.000 0.000 3/36864 530.0 5.295 5.295 5.295 -0.000 0.000 0.000 3/36864 540.0 5.196 5.196 5.196 -0.000 0.000 0.000 3/36864 550.0 5.101 5.101 5.101 -0.000 0.000 0.000 3/36864 560.0 5.010 5.010 5.010 -0.000 0.000 0.000 3/36864 570.0 4.922 4.922 4.922 -0.000 0.000 0.000 3/36864 580.0 4.836 4.836 4.836 -0.000 0.000 0.000 3/36864 590.0 4.754 4.754 4.754 -0.000 0.000 0.000 3/36864 600.0 4.674 4.674 4.674 -0.000 0.000 0.000 3/36864 610.0 4.598 4.598 4.598 -0.000 0.000 0.000 3/36864 620.0 4.523 4.523 4.523 -0.000 0.000 0.000 3/36864 630.0 4.451 4.451 4.451 -0.000 0.000 0.000 3/36864 640.0 4.381 4.381 4.381 -0.000 0.000 0.000 3/36864 650.0 4.314 4.314 4.314 -0.000 0.000 0.000 3/36864 660.0 4.248 4.248 4.248 -0.000 0.000 0.000 3/36864 670.0 4.185 4.185 4.185 -0.000 0.000 0.000 3/36864 680.0 4.123 4.123 4.123 -0.000 0.000 0.000 3/36864 690.0 4.063 4.063 4.063 -0.000 0.000 0.000 3/36864 700.0 4.005 4.005 4.005 -0.000 0.000 0.000 3/36864 710.0 3.948 3.948 3.948 -0.000 0.000 0.000 3/36864 720.0 3.893 3.893 3.893 -0.000 0.000 0.000 3/36864 730.0 3.840 3.840 3.840 -0.000 0.000 0.000 3/36864 740.0 3.788 3.788 3.788 -0.000 0.000 0.000 3/36864 750.0 3.737 3.737 3.737 -0.000 0.000 0.000 3/36864 760.0 3.688 3.688 3.688 -0.000 0.000 0.000 3/36864 770.0 3.640 3.640 3.640 -0.000 0.000 0.000 3/36864 780.0 3.593 3.593 3.593 -0.000 0.000 0.000 3/36864 790.0 3.548 3.548 3.548 -0.000 0.000 0.000 3/36864 800.0 3.503 3.503 3.503 -0.000 0.000 0.000 3/36864 810.0 3.460 3.460 3.460 -0.000 0.000 0.000 3/36864 820.0 3.418 3.418 3.418 -0.000 0.000 0.000 3/36864 830.0 3.377 3.377 3.377 -0.000 0.000 0.000 3/36864 840.0 3.336 3.336 3.336 -0.000 0.000 0.000 3/36864 850.0 3.297 3.297 3.297 -0.000 0.000 0.000 3/36864 860.0 3.259 3.259 3.259 -0.000 0.000 0.000 3/36864 870.0 3.221 3.221 3.221 -0.000 0.000 0.000 3/36864 880.0 3.185 3.185 3.185 -0.000 0.000 0.000 3/36864 890.0 3.149 3.149 3.149 -0.000 0.000 0.000 3/36864 900.0 3.114 3.114 3.114 -0.000 0.000 0.000 3/36864 910.0 3.079 3.079 3.079 -0.000 0.000 0.000 3/36864 920.0 3.046 3.046 3.046 -0.000 0.000 0.000 3/36864 930.0 3.013 3.013 3.013 -0.000 0.000 0.000 3/36864 940.0 2.981 2.981 2.981 -0.000 0.000 0.000 3/36864 950.0 2.950 2.950 2.950 -0.000 0.000 0.000 3/36864 960.0 2.919 2.919 2.919 -0.000 0.000 0.000 3/36864 970.0 2.889 2.889 2.889 -0.000 0.000 0.000 3/36864 980.0 2.859 2.859 2.859 -0.000 0.000 0.000 3/36864 990.0 2.830 2.830 2.830 -0.000 0.000 0.000 3/36864 1000.0 2.802 2.802 2.802 -0.000 0.000 0.000 3/36864 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:13:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|