----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:28:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.932996460000000 2.932996460000000 b 2.932996460000000 0.000000000000000 2.932996460000000 c 2.932996460000000 2.932996460000000 0.000000000000000 Atomic positions (fractional): *1 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 *2 Ni 0.75000000000000 0.75000000000000 0.75000000000000 58.693 *3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.865992920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.865992920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.865992920000000 Atomic positions (fractional): *1 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 1 3 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 1 4 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 1 *5 Ni 0.25000000000000 0.25000000000000 0.75000000000000 58.693 > 2 6 Ni 0.25000000000000 0.75000000000000 0.25000000000000 58.693 > 2 7 Ni 0.75000000000000 0.25000000000000 0.25000000000000 58.693 > 2 8 Ni 0.75000000000000 0.75000000000000 0.75000000000000 58.693 > 2 *9 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.731985840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.731985840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.731985840000000 Atomic positions (fractional): *1 Ti 0.25000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.75000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.25000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.75000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.25000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.75000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.00000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.00000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.00000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.50000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.00000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.50000000000000 0.75000000000000 0.50000000000000 47.867 > 1 *33 Ni 0.12500000000000 0.12500000000000 0.37500000000000 58.693 > 2 34 Ni 0.62500000000000 0.12500000000000 0.37500000000000 58.693 > 2 35 Ni 0.12500000000000 0.62500000000000 0.37500000000000 58.693 > 2 36 Ni 0.62500000000000 0.62500000000000 0.37500000000000 58.693 > 2 37 Ni 0.12500000000000 0.12500000000000 0.87500000000000 58.693 > 2 38 Ni 0.62500000000000 0.12500000000000 0.87500000000000 58.693 > 2 39 Ni 0.12500000000000 0.62500000000000 0.87500000000000 58.693 > 2 40 Ni 0.62500000000000 0.62500000000000 0.87500000000000 58.693 > 2 41 Ni 0.12500000000000 0.37500000000000 0.12500000000000 58.693 > 2 42 Ni 0.62500000000000 0.37500000000000 0.12500000000000 58.693 > 2 43 Ni 0.12500000000000 0.87500000000000 0.12500000000000 58.693 > 2 44 Ni 0.62500000000000 0.87500000000000 0.12500000000000 58.693 > 2 45 Ni 0.12500000000000 0.37500000000000 0.62500000000000 58.693 > 2 46 Ni 0.62500000000000 0.37500000000000 0.62500000000000 58.693 > 2 47 Ni 0.12500000000000 0.87500000000000 0.62500000000000 58.693 > 2 48 Ni 0.62500000000000 0.87500000000000 0.62500000000000 58.693 > 2 49 Ni 0.37500000000000 0.12500000000000 0.12500000000000 58.693 > 2 50 Ni 0.87500000000000 0.12500000000000 0.12500000000000 58.693 > 2 51 Ni 0.37500000000000 0.62500000000000 0.12500000000000 58.693 > 2 52 Ni 0.87500000000000 0.62500000000000 0.12500000000000 58.693 > 2 53 Ni 0.37500000000000 0.12500000000000 0.62500000000000 58.693 > 2 54 Ni 0.87500000000000 0.12500000000000 0.62500000000000 58.693 > 2 55 Ni 0.37500000000000 0.62500000000000 0.62500000000000 58.693 > 2 56 Ni 0.87500000000000 0.62500000000000 0.62500000000000 58.693 > 2 57 Ni 0.37500000000000 0.37500000000000 0.37500000000000 58.693 > 2 58 Ni 0.87500000000000 0.37500000000000 0.37500000000000 58.693 > 2 59 Ni 0.37500000000000 0.87500000000000 0.37500000000000 58.693 > 2 60 Ni 0.87500000000000 0.87500000000000 0.37500000000000 58.693 > 2 61 Ni 0.37500000000000 0.37500000000000 0.87500000000000 58.693 > 2 62 Ni 0.87500000000000 0.37500000000000 0.87500000000000 58.693 > 2 63 Ni 0.37500000000000 0.87500000000000 0.87500000000000 58.693 > 2 64 Ni 0.87500000000000 0.87500000000000 0.87500000000000 58.693 > 2 *65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 3 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 3 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 3 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 3 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 3 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 3 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 3 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 3 73 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 3 74 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 3 75 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 3 76 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 3 77 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 3 78 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 3 79 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 3 80 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 3 81 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 3 82 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 3 83 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 3 84 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 3 85 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 3 86 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 3 87 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 3 88 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 3 89 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 3 90 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 3 91 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 3 92 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 3 93 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 3 94 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 3 95 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 3 96 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 -------------------------- Born effective charges -------------------------- 1 Ti 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 2 Ni -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 3 Sn 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 ---------------------------------------------------------------------------- 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: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.025 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.029 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 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: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:28:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:28:37]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.932996460000000 2.932996460000000 b 2.932996460000000 0.000000000000000 2.932996460000000 c 2.932996460000000 2.932996460000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 2 Ni 0.75000000000000 0.75000000000000 0.75000000000000 58.693 3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.731985840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.731985840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.731985840000000 Atomic positions (fractional): 1 Ti 0.25000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.75000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.25000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.75000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.25000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.75000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.00000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.00000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.00000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.50000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.00000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.50000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Ni 0.12500000000000 0.12500000000000 0.37500000000000 58.693 > 33 34 Ni 0.62500000000000 0.12500000000000 0.37500000000000 58.693 > 33 35 Ni 0.12500000000000 0.62500000000000 0.37500000000000 58.693 > 33 36 Ni 0.62500000000000 0.62500000000000 0.37500000000000 58.693 > 33 37 Ni 0.12500000000000 0.12500000000000 0.87500000000000 58.693 > 33 38 Ni 0.62500000000000 0.12500000000000 0.87500000000000 58.693 > 33 39 Ni 0.12500000000000 0.62500000000000 0.87500000000000 58.693 > 33 40 Ni 0.62500000000000 0.62500000000000 0.87500000000000 58.693 > 33 41 Ni 0.12500000000000 0.37500000000000 0.12500000000000 58.693 > 33 42 Ni 0.62500000000000 0.37500000000000 0.12500000000000 58.693 > 33 43 Ni 0.12500000000000 0.87500000000000 0.12500000000000 58.693 > 33 44 Ni 0.62500000000000 0.87500000000000 0.12500000000000 58.693 > 33 45 Ni 0.12500000000000 0.37500000000000 0.62500000000000 58.693 > 33 46 Ni 0.62500000000000 0.37500000000000 0.62500000000000 58.693 > 33 47 Ni 0.12500000000000 0.87500000000000 0.62500000000000 58.693 > 33 48 Ni 0.62500000000000 0.87500000000000 0.62500000000000 58.693 > 33 49 Ni 0.37500000000000 0.12500000000000 0.12500000000000 58.693 > 33 50 Ni 0.87500000000000 0.12500000000000 0.12500000000000 58.693 > 33 51 Ni 0.37500000000000 0.62500000000000 0.12500000000000 58.693 > 33 52 Ni 0.87500000000000 0.62500000000000 0.12500000000000 58.693 > 33 53 Ni 0.37500000000000 0.12500000000000 0.62500000000000 58.693 > 33 54 Ni 0.87500000000000 0.12500000000000 0.62500000000000 58.693 > 33 55 Ni 0.37500000000000 0.62500000000000 0.62500000000000 58.693 > 33 56 Ni 0.87500000000000 0.62500000000000 0.62500000000000 58.693 > 33 57 Ni 0.37500000000000 0.37500000000000 0.37500000000000 58.693 > 33 58 Ni 0.87500000000000 0.37500000000000 0.37500000000000 58.693 > 33 59 Ni 0.37500000000000 0.87500000000000 0.37500000000000 58.693 > 33 60 Ni 0.87500000000000 0.87500000000000 0.37500000000000 58.693 > 33 61 Ni 0.37500000000000 0.37500000000000 0.87500000000000 58.693 > 33 62 Ni 0.87500000000000 0.37500000000000 0.87500000000000 58.693 > 33 63 Ni 0.37500000000000 0.87500000000000 0.87500000000000 58.693 > 33 64 Ni 0.87500000000000 0.87500000000000 0.87500000000000 58.693 > 33 65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 65 81 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 65 82 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 65 83 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 65 84 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 65 85 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 65 86 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 65 87 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 65 88 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 65 89 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 65 90 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 65 91 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 65 92 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 65 93 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 65 94 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 65 95 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 65 96 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 -------------------------- Born effective charges -------------------------- 1 Ti 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 2 Ni -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 3 Sn 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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 2026-01-09 04:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:28:39]------------------------- 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: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.932996460000000 2.932996460000000 b 2.932996460000000 0.000000000000000 2.932996460000000 c 2.932996460000000 2.932996460000000 0.000000000000000 Atomic positions (fractional): 1 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 2 Ni 0.75000000000000 0.75000000000000 0.75000000000000 58.693 3 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.731985840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.731985840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.731985840000000 Atomic positions (fractional): 1 Ti 0.25000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.75000000000000 0.00000000000000 0.00000000000000 47.867 > 1 3 Ti 0.25000000000000 0.50000000000000 0.00000000000000 47.867 > 1 4 Ti 0.75000000000000 0.50000000000000 0.00000000000000 47.867 > 1 5 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 1 6 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 1 7 Ti 0.25000000000000 0.50000000000000 0.50000000000000 47.867 > 1 8 Ti 0.75000000000000 0.50000000000000 0.50000000000000 47.867 > 1 9 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 1 10 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 1 11 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 1 12 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 1 13 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 1 14 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 1 15 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 1 16 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 1 17 Ti 0.00000000000000 0.00000000000000 0.25000000000000 47.867 > 1 18 Ti 0.50000000000000 0.00000000000000 0.25000000000000 47.867 > 1 19 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 1 20 Ti 0.50000000000000 0.50000000000000 0.25000000000000 47.867 > 1 21 Ti 0.00000000000000 0.00000000000000 0.75000000000000 47.867 > 1 22 Ti 0.50000000000000 0.00000000000000 0.75000000000000 47.867 > 1 23 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 1 24 Ti 0.50000000000000 0.50000000000000 0.75000000000000 47.867 > 1 25 Ti 0.00000000000000 0.25000000000000 0.00000000000000 47.867 > 1 26 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 1 27 Ti 0.00000000000000 0.75000000000000 0.00000000000000 47.867 > 1 28 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 1 29 Ti 0.00000000000000 0.25000000000000 0.50000000000000 47.867 > 1 30 Ti 0.50000000000000 0.25000000000000 0.50000000000000 47.867 > 1 31 Ti 0.00000000000000 0.75000000000000 0.50000000000000 47.867 > 1 32 Ti 0.50000000000000 0.75000000000000 0.50000000000000 47.867 > 1 33 Ni 0.12500000000000 0.12500000000000 0.37500000000000 58.693 > 33 34 Ni 0.62500000000000 0.12500000000000 0.37500000000000 58.693 > 33 35 Ni 0.12500000000000 0.62500000000000 0.37500000000000 58.693 > 33 36 Ni 0.62500000000000 0.62500000000000 0.37500000000000 58.693 > 33 37 Ni 0.12500000000000 0.12500000000000 0.87500000000000 58.693 > 33 38 Ni 0.62500000000000 0.12500000000000 0.87500000000000 58.693 > 33 39 Ni 0.12500000000000 0.62500000000000 0.87500000000000 58.693 > 33 40 Ni 0.62500000000000 0.62500000000000 0.87500000000000 58.693 > 33 41 Ni 0.12500000000000 0.37500000000000 0.12500000000000 58.693 > 33 42 Ni 0.62500000000000 0.37500000000000 0.12500000000000 58.693 > 33 43 Ni 0.12500000000000 0.87500000000000 0.12500000000000 58.693 > 33 44 Ni 0.62500000000000 0.87500000000000 0.12500000000000 58.693 > 33 45 Ni 0.12500000000000 0.37500000000000 0.62500000000000 58.693 > 33 46 Ni 0.62500000000000 0.37500000000000 0.62500000000000 58.693 > 33 47 Ni 0.12500000000000 0.87500000000000 0.62500000000000 58.693 > 33 48 Ni 0.62500000000000 0.87500000000000 0.62500000000000 58.693 > 33 49 Ni 0.37500000000000 0.12500000000000 0.12500000000000 58.693 > 33 50 Ni 0.87500000000000 0.12500000000000 0.12500000000000 58.693 > 33 51 Ni 0.37500000000000 0.62500000000000 0.12500000000000 58.693 > 33 52 Ni 0.87500000000000 0.62500000000000 0.12500000000000 58.693 > 33 53 Ni 0.37500000000000 0.12500000000000 0.62500000000000 58.693 > 33 54 Ni 0.87500000000000 0.12500000000000 0.62500000000000 58.693 > 33 55 Ni 0.37500000000000 0.62500000000000 0.62500000000000 58.693 > 33 56 Ni 0.87500000000000 0.62500000000000 0.62500000000000 58.693 > 33 57 Ni 0.37500000000000 0.37500000000000 0.37500000000000 58.693 > 33 58 Ni 0.87500000000000 0.37500000000000 0.37500000000000 58.693 > 33 59 Ni 0.37500000000000 0.87500000000000 0.37500000000000 58.693 > 33 60 Ni 0.87500000000000 0.87500000000000 0.37500000000000 58.693 > 33 61 Ni 0.37500000000000 0.37500000000000 0.87500000000000 58.693 > 33 62 Ni 0.87500000000000 0.37500000000000 0.87500000000000 58.693 > 33 63 Ni 0.37500000000000 0.87500000000000 0.87500000000000 58.693 > 33 64 Ni 0.87500000000000 0.87500000000000 0.87500000000000 58.693 > 33 65 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 65 81 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 65 82 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 65 83 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 65 84 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 65 85 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 65 86 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 65 87 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 65 88 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 65 89 Sn 0.25000000000000 0.25000000000000 0.00000000000000 118.710 > 65 90 Sn 0.75000000000000 0.25000000000000 0.00000000000000 118.710 > 65 91 Sn 0.25000000000000 0.75000000000000 0.00000000000000 118.710 > 65 92 Sn 0.75000000000000 0.75000000000000 0.00000000000000 118.710 > 65 93 Sn 0.25000000000000 0.25000000000000 0.50000000000000 118.710 > 65 94 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 > 65 95 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 > 65 96 Sn 0.75000000000000 0.75000000000000 0.50000000000000 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 0.0000000 0.0000000 0.0000000 23.4199284 -------------------------- Born effective charges -------------------------- 1 Ti 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 0.0000000 0.0000000 0.0000000 2.7619779 2 Ni -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 0.0000000 0.0000000 0.0000000 -3.9712287 3 Sn 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 0.0000000 0.0000000 0.0000000 1.2092509 ---------------------------------------------------------------------------- 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 ... [ 15 15 15 ] 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: 1.12, Number of G-points: 307, Lambda: 0.57 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 120 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 6.795 ( -0.000 0.000 0.000) 0.000 6.795 ( -0.000 0.000 0.000) 0.000 6.795 ( -0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 -0.000) 0.000 7.687 ( -0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -18.056 18.056 18.056) 31.274 0.618 ( -18.056 18.056 18.056) 31.274 1.116 ( -32.178 32.178 32.178) 55.735 6.782 ( 0.795 -0.795 -0.795) 1.376 6.782 ( 0.795 -0.795 -0.795) 1.376 6.789 ( 0.793 -0.793 -0.793) 1.373 7.681 ( 0.336 -0.336 -0.336) 0.581 7.681 ( 0.336 -0.336 -0.336) 0.581 8.674 ( 0.735 -0.735 -0.735) 1.274 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -17.706 17.706 17.706) 30.667 1.228 ( -17.706 17.706 17.706) 30.667 2.175 ( -29.689 29.689 29.689) 51.424 6.740 ( 1.635 -1.635 -1.635) 2.832 6.740 ( 1.635 -1.635 -1.635) 2.832 6.751 ( 1.340 -1.340 -1.340) 2.321 7.665 ( 0.632 -0.632 -0.632) 1.095 7.665 ( 0.632 -0.632 -0.632) 1.095 8.637 ( 1.487 -1.487 -1.487) 2.575 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -16.918 16.918 16.918) 29.304 1.820 ( -16.918 16.918 16.918) 29.304 3.121 ( -25.454 25.454 25.454) 44.088 6.670 ( 2.507 -2.507 -2.507) 4.343 6.670 ( 2.507 -2.507 -2.507) 4.343 6.706 ( 1.128 -1.128 -1.128) 1.953 7.639 ( 0.848 -0.848 -0.848) 1.468 7.639 ( 0.848 -0.848 -0.848) 1.468 8.572 ( 2.328 -2.328 -2.328) 4.033 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -15.429 15.429 15.429) 26.724 2.374 ( -15.429 15.429 15.429) 26.724 3.889 ( -19.305 19.305 19.305) 33.437 6.571 ( 3.280 -3.280 -3.280) 5.682 6.571 ( 3.280 -3.280 -3.280) 5.682 6.692 ( -0.621 0.621 0.621) 1.075 7.608 ( 0.939 -0.939 -0.939) 1.627 7.608 ( 0.939 -0.939 -0.939) 1.627 8.476 ( 3.340 -3.340 -3.340) 5.785 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -12.892 12.892 12.892) 22.330 2.860 ( -12.892 12.892 12.892) 22.330 4.419 ( -11.698 11.698 11.698) 20.262 6.451 ( 3.642 -3.642 -3.642) 6.307 6.451 ( 3.642 -3.642 -3.642) 6.307 6.768 ( -3.944 3.944 3.944) 6.832 7.577 ( 0.866 -0.866 -0.866) 1.499 7.577 ( 0.866 -0.866 -0.866) 1.499 8.343 ( 4.425 -4.425 -4.425) 7.664 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( -8.890 8.890 8.890) 15.398 3.236 ( -8.890 8.890 8.890) 15.398 4.698 ( -5.049 5.049 5.049) 8.745 6.333 ( 3.091 -3.091 -3.091) 5.354 6.333 ( 3.091 -3.091 -3.091) 5.354 6.950 ( -6.233 6.233 6.233) 10.796 7.551 ( 0.614 -0.614 -0.614) 1.064 7.551 ( 0.614 -0.614 -0.614) 1.064 8.180 ( 4.944 -4.944 -4.944) 8.564 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( -3.238 3.238 3.238) 5.608 3.447 ( -3.238 3.238 3.238) 5.608 4.798 ( -1.227 1.227 1.227) 2.126 6.255 ( 1.262 -1.262 -1.262) 2.185 6.255 ( 1.262 -1.262 -1.262) 2.185 7.136 ( -3.588 3.588 3.588) 6.215 7.537 ( 0.223 -0.223 -0.223) 0.386 7.537 ( 0.223 -0.223 -0.223) 0.386 8.036 ( 2.786 -2.786 -2.786) 4.826 ======================= Grid point 16 (9/120) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 -0.000 29.930) 29.930 0.695 ( 0.000 -0.000 29.930) 29.930 1.301 ( 0.000 -0.000 56.540) 56.540 6.711 ( -0.000 0.000 -8.034) 8.034 6.798 ( 0.000 -0.000 0.165) 0.165 6.798 ( 0.000 -0.000 0.165) 0.165 7.695 ( 0.000 -0.000 0.700) 0.700 7.695 ( 0.000 -0.000 0.700) 0.700 8.669 ( -0.000 0.000 -1.559) 1.559 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -9.726 9.726 25.704) 29.153 1.166 ( -10.808 10.808 26.052) 30.204 2.109 ( -14.659 14.659 48.960) 53.169 6.606 ( -0.770 0.770 -11.639) 11.690 6.786 ( 1.180 -1.180 -0.005) 1.669 6.806 ( -0.026 0.026 0.340) 0.342 7.680 ( 1.691 -1.691 0.747) 2.505 7.696 ( 0.775 -0.775 1.045) 1.515 8.641 ( 0.647 -0.647 -2.105) 2.295 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -12.873 12.873 21.320) 28.035 1.725 ( -13.375 13.375 23.053) 29.819 2.989 ( -17.497 17.497 39.208) 46.363 6.488 ( -2.026 2.026 -14.287) 14.571 6.744 ( 2.377 -2.377 -0.301) 3.375 6.800 ( 1.431 -1.431 1.565) 2.558 7.643 ( 1.770 -1.770 -0.126) 2.507 7.683 ( 1.492 -1.492 1.206) 2.431 8.590 ( 1.560 -1.560 -2.468) 3.310 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -13.702 13.702 17.576) 26.160 2.281 ( -13.390 13.390 20.679) 28.039 3.756 ( -15.393 15.393 28.565) 35.915 6.382 ( -3.296 3.296 -14.649) 15.373 6.670 ( 3.609 -3.609 -0.745) 5.158 6.784 ( 2.211 -2.211 3.454) 4.660 7.600 ( 1.253 -1.253 -1.223) 2.153 7.657 ( 1.969 -1.969 1.159) 3.017 8.512 ( 2.741 -2.741 -2.809) 4.787 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -12.998 12.998 13.968) 23.087 2.789 ( -11.663 11.663 17.838) 24.295 4.310 ( -10.770 10.770 15.752) 21.912 6.311 ( -3.437 3.437 -11.472) 12.460 6.563 ( 4.651 -4.651 -1.359) 6.716 6.800 ( 0.427 -0.427 5.808) 5.839 7.562 ( 0.530 -0.530 -1.848) 1.994 7.622 ( 2.089 -2.089 0.982) 3.113 8.400 ( 4.147 -4.147 -3.196) 6.679 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -10.611 10.611 10.215) 18.153 3.198 ( -8.178 8.178 13.521) 17.793 4.606 ( -6.404 6.404 3.049) 9.556 6.271 ( -1.459 1.459 -5.545) 5.916 6.433 ( 4.936 -4.936 -2.064) 7.280 6.911 ( -3.494 3.494 7.040) 8.602 7.539 ( -0.150 0.150 -1.272) 1.290 7.587 ( 1.839 -1.839 0.797) 2.720 8.253 ( 5.362 -5.362 -3.348) 8.289 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.383 ( -6.082 6.082 6.134) 10.565 3.446 ( -3.020 3.020 6.819) 8.046 4.710 ( -4.373 4.373 -4.409) 7.595 6.256 ( -0.012 0.012 0.518) 0.518 6.305 ( 3.667 -3.667 -2.590) 5.797 7.076 ( -4.307 4.307 3.704) 7.129 7.544 ( -0.409 0.409 1.045) 1.195 7.559 ( 1.308 -1.308 0.686) 1.973 8.097 ( 4.870 -4.870 -2.014) 7.176 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.479 ( 2.710 -2.710 -1.570) 4.142 3.494 ( 0.593 -0.593 1.705) 1.900 4.732 ( -3.030 3.030 -6.124) 7.475 6.224 ( 0.532 -0.532 -2.619) 2.725 6.290 ( -0.269 0.269 4.906) 4.921 7.137 ( 0.120 -0.120 -2.595) 2.600 7.544 ( 0.639 -0.639 0.645) 1.110 7.561 ( 0.755 -0.755 1.540) 1.874 8.037 ( 0.026 -0.026 3.057) 3.057 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( 7.544 -7.544 -8.525) 13.657 3.390 ( 7.900 -7.900 -2.596) 11.470 4.698 ( 0.448 -0.448 -6.162) 6.195 6.227 ( -3.190 3.190 -2.220) 5.028 6.370 ( -1.041 1.041 5.779) 5.963 7.024 ( 5.238 -5.238 -4.228) 8.529 7.544 ( -0.026 0.026 0.604) 0.605 7.557 ( 0.023 -0.023 0.478) 0.479 8.145 ( -3.651 3.651 6.262) 8.116 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 11.298 -11.298 -12.260) 20.139 3.090 ( 13.783 -13.783 -5.980) 20.388 4.536 ( 7.640 -7.640 -7.894) 13.381 6.308 ( -5.607 5.607 -1.755) 8.122 6.448 ( -1.671 1.671 1.765) 2.949 6.868 ( 5.331 -5.331 0.549) 7.560 7.558 ( -0.577 0.577 0.489) 0.952 7.577 ( -0.996 0.996 0.889) 1.666 8.304 ( -3.948 3.948 5.491) 7.831 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 14.342 -14.342 -13.146) 24.170 2.649 ( 17.661 -17.661 -7.979) 26.221 4.145 ( 17.366 -17.366 -11.125) 26.962 6.428 ( -6.229 6.229 -1.325) 8.908 6.488 ( -2.986 2.986 -3.079) 5.226 6.817 ( 3.093 -3.093 6.328) 7.692 7.580 ( -0.961 0.961 0.284) 1.389 7.616 ( -1.043 1.043 1.643) 2.208 8.440 ( -3.331 3.331 3.722) 6.004 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 16.938 -16.938 -11.778) 26.693 2.124 ( 20.042 -20.042 -8.325) 29.541 3.506 ( 26.275 -26.275 -13.039) 39.380 6.535 ( -4.586 4.586 -3.431) 7.337 6.552 ( -5.579 5.579 -0.858) 7.936 6.837 ( 2.117 -2.117 6.384) 7.051 7.607 ( -1.176 1.176 0.053) 1.664 7.657 ( -0.635 0.635 2.005) 2.197 8.540 ( -2.642 2.642 2.076) 4.274 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 19.242 -19.242 -8.048) 28.377 1.563 ( 21.555 -21.555 -6.388) 31.145 2.685 ( 33.162 -33.162 -10.926) 48.155 6.613 ( -4.889 4.889 -2.176) 7.248 6.657 ( -4.263 4.263 -0.377) 6.041 6.851 ( 1.819 -1.819 3.674) 4.485 7.634 ( -1.222 1.222 -0.078) 1.730 7.687 ( -0.148 0.148 1.568) 1.582 8.609 ( -2.035 2.035 0.841) 2.998 ======================= Grid point 29 (22/120) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 21.030 -21.030 0.000) 29.741 1.019 ( 22.395 -22.395 0.000) 31.671 1.798 ( 37.818 -37.818 0.000) 53.482 6.702 ( -3.988 3.988 0.000) 5.640 6.735 ( -2.736 2.736 0.000) 3.869 6.834 ( 1.492 -1.492 0.000) 2.111 7.660 ( -1.064 1.064 0.000) 1.504 7.696 ( 0.200 -0.200 0.000) 0.282 8.653 ( -1.436 1.436 0.000) 2.031 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 -0.000 27.321) 27.321 1.348 ( 0.000 -0.000 27.321) 27.321 2.551 ( 0.000 -0.000 52.957) 52.957 6.445 ( -0.000 0.000 -15.035) 15.035 6.795 ( -0.000 0.000 -0.614) 0.614 6.795 ( -0.000 0.000 -0.614) 0.614 7.721 ( 0.000 -0.000 1.620) 1.620 7.721 ( 0.000 -0.000 1.620) 1.620 8.621 ( -0.000 0.000 -2.518) 2.518 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -6.169 6.169 24.317) 25.834 1.746 ( -8.062 8.062 24.436) 26.965 3.214 ( -6.767 6.767 46.667) 47.638 6.273 ( -1.174 1.174 -16.893) 16.974 6.772 ( 1.025 -1.025 -1.339) 1.974 6.799 ( -1.028 1.028 -1.087) 1.815 7.710 ( 2.527 -2.527 1.824) 4.013 7.730 ( 0.984 -0.984 1.986) 2.426 8.585 ( 0.583 -0.583 -2.746) 2.867 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -9.307 9.307 20.399) 24.277 2.234 ( -11.480 11.480 21.169) 26.678 3.857 ( -7.829 7.829 34.830) 36.547 6.133 ( -3.157 3.157 -15.436) 16.068 6.718 ( 2.085 -2.085 -2.127) 3.636 6.814 ( -1.078 1.078 -0.389) 1.573 7.656 ( 3.526 -3.526 1.161) 5.120 7.720 ( 1.912 -1.912 2.060) 3.399 8.530 ( 1.534 -1.534 -2.758) 3.508 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( -10.438 10.438 16.504) 22.143 2.726 ( -11.817 11.817 17.972) 24.541 4.313 ( -5.537 5.537 17.360) 19.044 6.088 ( -5.152 5.152 -8.669) 11.324 6.628 ( 3.234 -3.234 -2.969) 5.453 6.846 ( -1.223 1.223 2.043) 2.677 7.586 ( 2.972 -2.972 0.049) 4.203 7.692 ( 2.519 -2.519 1.880) 4.027 8.449 ( 2.928 -2.928 -2.694) 4.940 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( -9.862 9.862 12.710) 18.869 3.157 ( -9.526 9.526 14.069) 19.479 4.504 ( -3.613 3.613 -0.370) 5.123 6.156 ( -4.622 4.622 -0.570) 6.562 6.504 ( 4.219 -4.219 -3.810) 7.080 6.927 ( -2.317 2.317 5.139) 6.095 7.534 ( 1.204 -1.204 -0.269) 1.724 7.652 ( 2.639 -2.639 1.570) 4.049 8.335 ( 4.480 -4.480 -2.517) 6.817 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( -7.350 7.350 8.917) 13.696 3.450 ( -4.497 4.497 8.039) 10.250 4.528 ( -4.434 4.434 -8.934) 10.915 6.253 ( -2.146 2.146 3.567) 4.684 6.357 ( 4.355 -4.355 -4.453) 7.600 7.047 ( -2.608 2.608 4.461) 5.788 7.537 ( -0.944 0.944 1.453) 1.973 7.611 ( 2.282 -2.282 1.268) 3.467 8.197 ( 5.210 -5.210 -1.470) 7.514 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( -2.473 2.473 4.989) 6.092 3.522 ( 1.828 -1.828 -0.612) 2.657 4.543 ( -5.814 5.814 -8.272) 11.663 6.221 ( 2.743 -2.743 -4.526) 5.961 6.336 ( -0.912 0.912 5.239) 5.396 7.118 ( -0.672 0.672 0.943) 1.339 7.580 ( 1.613 -1.613 1.041) 2.508 7.580 ( -0.312 0.312 0.989) 1.083 8.102 ( 2.532 -2.532 2.570) 4.407 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.374 ( 6.570 -6.570 -7.254) 11.788 3.525 ( 4.437 -4.437 1.051) 6.363 4.586 ( -4.104 4.104 -5.453) 7.964 6.147 ( -0.685 0.685 -3.794) 3.916 6.410 ( -0.605 0.605 4.165) 4.252 7.097 ( 3.179 -3.179 0.485) 4.522 7.557 ( 0.704 -0.704 -2.073) 2.300 7.562 ( 0.848 -0.848 0.864) 1.478 8.156 ( -1.887 1.887 6.464) 6.993 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( 10.059 -10.059 -9.503) 17.108 3.335 ( 11.418 -11.418 -2.132) 16.288 4.570 ( 1.446 -1.446 -4.517) 4.958 6.168 ( -4.239 4.239 -2.624) 6.544 6.443 ( 0.149 -0.149 0.237) 0.317 7.006 ( 5.383 -5.383 2.557) 8.031 7.547 ( -1.645 1.645 -1.181) 2.608 7.560 ( 0.153 -0.153 0.669) 0.703 8.289 ( -3.044 3.044 5.685) 7.131 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 13.132 -13.132 -8.553) 20.446 2.977 ( 16.641 -16.641 -3.667) 23.817 4.383 ( 10.815 -10.815 -4.991) 16.089 6.267 ( -6.242 6.242 -1.539) 8.960 6.420 ( -0.041 0.041 -2.459) 2.459 6.944 ( 3.271 -3.271 4.045) 6.145 7.569 ( -0.387 0.387 0.421) 0.691 7.592 ( -2.282 2.282 0.465) 3.261 8.410 ( -2.929 2.929 3.448) 5.390 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 15.904 -15.904 -5.325) 23.113 2.518 ( 19.886 -19.886 -3.093) 28.292 3.960 ( 21.255 -21.255 -4.462) 30.389 6.403 ( -6.556 6.556 -0.666) 9.296 6.422 ( -2.521 2.521 -1.782) 3.985 6.931 ( 1.780 -1.780 2.744) 3.724 7.586 ( -0.775 0.775 0.160) 1.108 7.648 ( -1.723 1.723 0.894) 2.596 8.500 ( -2.641 2.641 1.398) 3.987 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 18.176 -18.176 0.000) 25.704 2.024 ( 21.549 -21.549 0.000) 30.476 3.349 ( 29.250 -29.250 0.000) 41.366 6.493 ( -4.417 4.417 0.000) 6.247 6.541 ( -5.720 5.720 0.000) 8.090 6.910 ( 1.620 -1.620 0.000) 2.290 7.608 ( -1.053 1.053 0.000) 1.489 7.684 ( -0.922 0.922 0.000) 1.304 8.564 ( -2.370 2.370 0.000) 3.352 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 0.000 -0.000 23.607) 23.607 1.928 ( 0.000 -0.000 23.607) 23.607 3.672 ( 0.000 -0.000 44.208) 44.208 6.061 ( -0.000 0.000 -17.267) 17.267 6.763 ( -0.000 0.000 -2.368) 2.368 6.763 ( -0.000 0.000 -2.368) 2.368 7.768 ( 0.000 -0.000 2.497) 2.497 7.768 ( 0.000 -0.000 2.497) 2.497 8.557 ( -0.000 0.000 -3.103) 3.103 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -4.419 4.419 20.837) 21.754 2.262 ( -6.566 6.566 20.830) 22.806 4.144 ( -1.828 1.828 31.899) 32.003 5.910 ( -2.120 2.120 -11.770) 12.145 6.720 ( 0.910 -0.910 -3.297) 3.540 6.753 ( -1.882 1.882 -2.901) 3.937 7.760 ( 3.117 -3.117 2.496) 5.066 7.784 ( 1.204 -1.204 2.631) 3.134 8.517 ( 0.359 -0.359 -3.270) 3.309 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -7.056 7.056 17.365) 20.028 2.674 ( -9.980 9.980 17.350) 22.365 4.416 ( -0.551 0.551 9.842) 9.872 5.925 ( -4.408 4.408 1.435) 6.397 6.646 ( 1.928 -1.928 -4.122) 4.943 6.787 ( -3.592 3.592 -1.666) 5.347 7.692 ( 4.767 -4.767 1.976) 7.026 7.773 ( 2.293 -2.293 2.429) 4.051 8.464 ( 1.195 -1.195 -3.169) 3.591 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( -8.086 8.086 13.779) 17.906 3.085 ( -10.250 10.250 13.408) 19.746 4.421 ( -0.315 0.315 -7.767) 7.780 6.097 ( -3.910 3.910 9.125) 10.670 6.538 ( 3.091 -3.091 -4.822) 6.508 6.885 ( -4.880 4.880 1.737) 7.117 7.606 ( 4.223 -4.223 1.810) 6.241 7.737 ( 2.958 -2.958 2.019) 4.645 8.386 ( 2.590 -2.590 -2.927) 4.689 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( -7.446 7.446 10.253) 14.697 3.411 ( -6.890 6.890 7.911) 12.551 4.321 ( -2.693 2.693 -13.075) 13.619 6.265 ( -2.008 2.008 8.159) 8.639 6.398 ( 4.059 -4.059 -5.276) 7.796 7.023 ( -3.925 3.925 3.097) 6.357 7.566 ( 1.510 -1.510 3.294) 3.926 7.689 ( 3.024 -3.024 1.560) 4.552 8.282 ( 3.799 -3.799 -2.202) 5.806 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.495 ( -4.750 4.750 6.776) 9.541 3.534 ( -0.121 0.121 -1.159) 1.171 4.300 ( -6.824 6.824 -8.606) 12.930 6.243 ( 4.006 -4.006 -5.209) 7.696 6.377 ( -0.804 0.804 6.139) 6.243 7.111 ( -1.786 1.786 1.429) 2.903 7.596 ( 0.383 -0.383 3.102) 3.149 7.640 ( 2.546 -2.546 1.165) 3.784 8.187 ( 2.889 -2.889 0.549) 4.123 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 4.680 -4.680 -7.077) 9.690 3.606 ( 0.395 -0.395 3.362) 3.408 4.404 ( -7.189 7.189 -3.604) 10.786 6.116 ( 2.018 -2.018 -4.310) 5.169 6.442 ( -0.061 0.061 3.424) 3.425 7.160 ( -0.431 0.431 3.068) 3.128 7.562 ( 2.890 -2.890 -2.390) 4.735 7.602 ( 1.764 -1.764 0.851) 2.635 8.194 ( -0.725 0.725 4.591) 4.704 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 7.809 -7.809 -7.122) 13.140 3.542 ( 7.216 -7.216 0.492) 10.217 4.504 ( -3.771 3.771 -1.977) 5.687 6.069 ( -1.579 1.579 -2.717) 3.517 6.456 ( 0.723 -0.723 0.324) 1.072 7.172 ( 4.663 -4.663 5.275) 8.444 7.479 ( -0.962 0.962 -4.421) 4.625 7.579 ( 0.936 -0.936 0.568) 1.441 8.288 ( -2.306 2.306 4.461) 5.526 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( 10.809 -10.809 -4.297) 15.879 3.300 ( 13.482 -13.482 -0.838) 19.085 4.502 ( 2.800 -2.800 -1.426) 4.208 6.123 ( -4.839 4.839 -1.133) 6.936 6.422 ( 1.570 -1.570 -0.990) 2.431 7.080 ( 5.828 -5.828 2.490) 8.611 7.518 ( -3.981 3.981 -0.945) 5.709 7.571 ( 0.225 -0.225 0.277) 0.421 8.382 ( -2.471 2.471 2.194) 4.126 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 13.647 -13.647 0.000) 19.300 2.934 ( 17.731 -17.731 0.000) 25.076 4.324 ( 12.277 -12.277 0.000) 17.363 6.248 ( -6.468 6.468 0.000) 9.147 6.387 ( 0.361 -0.361 0.000) 0.511 6.995 ( 2.941 -2.941 0.000) 4.159 7.574 ( -0.330 0.330 0.000) 0.466 7.598 ( -3.052 3.052 0.000) 4.316 8.450 ( -2.517 2.517 0.000) 3.559 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.000 -0.000 19.284) 19.284 2.417 ( 0.000 -0.000 19.284) 19.284 4.412 ( 0.000 -0.000 14.949) 14.949 5.818 ( 0.000 -0.000 2.069) 2.069 6.687 ( -0.000 0.000 -4.157) 4.157 6.687 ( -0.000 0.000 -4.157) 4.157 7.829 ( 0.000 -0.000 2.769) 2.769 7.829 ( 0.000 -0.000 2.769) 2.769 8.478 ( -0.000 0.000 -3.948) 3.948 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( -3.413 3.413 16.573) 17.261 2.687 ( -5.467 5.467 16.425) 18.154 4.443 ( 0.640 -0.640 -6.790) 6.850 5.965 ( -1.526 1.526 17.984) 18.113 6.627 ( 0.897 -0.897 -4.745) 4.911 6.674 ( -3.161 3.161 -3.702) 5.804 7.818 ( 3.500 -3.500 2.467) 5.531 7.844 ( 1.376 -1.376 2.541) 3.201 8.432 ( -0.101 0.101 -4.285) 4.288 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( -5.628 5.628 13.379) 15.567 3.016 ( -8.412 8.412 12.660) 17.372 4.287 ( 0.370 -0.370 -16.161) 16.169 6.204 ( -0.205 0.205 17.447) 17.449 6.538 ( 1.974 -1.974 -5.086) 5.802 6.766 ( -6.334 6.334 1.132) 9.028 7.742 ( 5.044 -5.044 2.397) 7.525 7.825 ( 2.560 -2.560 2.081) 4.176 8.381 ( 0.489 -0.489 -4.240) 4.295 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( -6.521 6.521 10.081) 13.662 3.327 ( -7.912 7.912 7.616) 13.535 4.105 ( -1.598 1.598 -16.301) 16.457 6.355 ( 0.242 -0.242 10.294) 10.299 6.421 ( 3.199 -3.199 -5.124) 6.835 6.948 ( -5.437 5.437 4.132) 8.730 7.673 ( 3.666 -3.666 4.228) 6.690 7.779 ( 3.227 -3.227 1.546) 4.819 8.310 ( 1.613 -1.613 -3.907) 4.524 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.451 ( -5.819 5.819 6.843) 10.703 3.490 ( -2.254 2.254 -1.417) 3.488 4.048 ( -6.733 6.733 -8.418) 12.709 6.280 ( 4.127 -4.127 -4.683) 7.483 6.447 ( 0.169 -0.169 6.836) 6.840 7.064 ( -2.665 2.665 0.646) 3.823 7.678 ( 1.942 -1.942 5.999) 6.598 7.719 ( 3.222 -3.222 1.059) 4.678 8.231 ( 1.668 -1.668 -2.321) 3.310 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 2.468 -2.468 -6.231) 7.143 3.617 ( -3.041 3.041 3.770) 5.719 4.186 ( -8.984 8.984 -1.979) 12.859 6.139 ( 3.844 -3.844 -3.549) 6.492 6.495 ( 1.070 -1.070 3.823) 4.111 7.128 ( -3.398 3.398 0.328) 4.816 7.654 ( 5.038 -5.038 1.736) 7.333 7.661 ( 2.653 -2.653 0.659) 3.809 8.213 ( -0.808 0.808 1.330) 1.753 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 5.133 -5.133 -4.054) 8.314 3.659 ( 2.036 -2.036 1.212) 3.124 4.362 ( -7.226 7.226 -0.604) 10.237 6.043 ( 1.589 -1.589 -1.777) 2.865 6.488 ( 1.601 -1.601 0.865) 2.424 7.239 ( -4.452 4.452 2.913) 6.937 7.497 ( 7.569 -7.569 -2.478) 10.987 7.616 ( 1.809 -1.809 0.318) 2.578 8.275 ( -2.257 2.257 2.043) 3.790 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 7.948 -7.948 0.000) 11.240 3.548 ( 8.251 -8.251 0.000) 11.668 4.484 ( -3.423 3.423 0.000) 4.841 6.036 ( -1.921 1.921 0.000) 2.716 6.455 ( 1.602 -1.602 0.000) 2.265 7.267 ( 8.554 -8.554 0.000) 12.097 7.398 ( -5.386 5.386 0.000) 7.617 7.586 ( 0.956 -0.956 0.000) 1.352 8.341 ( -2.339 2.339 0.000) 3.308 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 0.000 -0.000 14.525) 14.525 2.802 ( 0.000 -0.000 14.525) 14.525 4.301 ( -0.000 0.000 -17.662) 17.662 6.225 ( 0.000 -0.000 27.399) 27.399 6.581 ( -0.000 0.000 -4.935) 4.935 6.581 ( -0.000 0.000 -4.935) 4.935 7.888 ( 0.000 -0.000 2.303) 2.303 7.888 ( 0.000 -0.000 2.303) 2.303 8.372 ( -0.000 0.000 -5.478) 5.478 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( -2.824 2.824 11.729) 12.390 3.005 ( -4.480 4.480 11.458) 13.093 4.081 ( -0.045 0.045 -19.740) 19.740 6.435 ( 3.489 -3.489 11.259) 12.292 6.515 ( 0.974 -0.974 -4.782) 4.976 6.665 ( -6.215 6.215 10.707) 13.852 7.869 ( 3.513 -3.513 1.963) 5.341 7.895 ( 1.491 -1.491 1.848) 2.804 8.316 ( -0.820 0.820 -5.989) 6.101 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( -4.795 4.795 8.604) 10.954 3.243 ( -6.517 6.517 7.184) 11.685 3.883 ( -1.292 1.292 -16.622) 16.722 6.428 ( 2.149 -2.149 -4.284) 5.253 6.458 ( 0.431 -0.431 3.475) 3.528 6.931 ( -3.051 3.051 12.782) 13.490 7.806 ( 3.787 -3.787 3.379) 6.333 7.864 ( 2.718 -2.718 1.309) 4.060 8.266 ( -0.518 0.518 -5.930) 5.975 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( -5.647 5.647 5.434) 9.659 3.412 ( -3.455 3.455 -0.319) 4.897 3.811 ( -5.856 5.856 -7.684) 11.298 6.321 ( 3.409 -3.409 -3.355) 5.874 6.505 ( -0.984 0.984 3.352) 3.629 7.054 ( 0.413 -0.413 4.199) 4.240 7.799 ( 2.071 -2.071 6.464) 7.096 7.806 ( 3.359 -3.359 0.797) 4.816 8.206 ( -0.091 0.091 -5.087) 5.089 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 0.659 -0.659 -3.534) 3.655 3.559 ( -5.008 5.008 2.446) 7.492 3.957 ( -9.550 9.550 -1.030) 13.544 6.202 ( 4.242 -4.242 -1.894) 6.291 6.555 ( 0.204 -0.204 2.503) 2.520 7.065 ( -0.950 0.950 -0.193) 1.357 7.735 ( 3.294 -3.294 0.364) 4.673 7.797 ( 4.379 -4.379 3.453) 7.091 8.183 ( -1.639 1.639 -1.519) 2.771 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( 2.734 -2.734 0.000) 3.866 3.660 ( -2.439 2.439 0.000) 3.449 4.170 ( -9.212 9.212 0.000) 13.027 6.096 ( 3.797 -3.797 0.000) 5.370 6.540 ( 2.054 -2.054 0.000) 2.905 7.131 ( -4.737 4.737 0.000) 6.699 7.669 ( 2.677 -2.677 0.000) 3.787 7.673 ( 7.564 -7.564 0.000) 10.696 8.230 ( -2.522 2.522 0.000) 3.566 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 0.000 -0.000 9.196) 9.196 3.073 ( 0.000 -0.000 9.196) 9.196 3.859 ( -0.000 0.000 -18.333) 18.333 6.476 ( -0.000 0.000 -4.076) 4.076 6.476 ( -0.000 0.000 -4.076) 4.076 6.844 ( 0.000 -0.000 24.934) 24.934 7.931 ( 0.000 -0.000 1.431) 1.431 7.931 ( 0.000 -0.000 1.431) 1.431 8.225 ( -0.000 0.000 -7.485) 7.485 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -2.522 2.522 6.172) 7.128 3.202 ( -3.522 3.522 5.812) 7.654 3.684 ( -0.842 0.842 -13.434) 13.487 6.423 ( 1.078 -1.078 -3.048) 3.408 6.446 ( -0.968 0.968 -2.112) 2.517 7.095 ( 0.645 -0.645 17.731) 17.755 7.910 ( 2.548 -2.548 1.812) 4.034 7.927 ( 1.555 -1.555 0.930) 2.388 8.161 ( -1.673 1.673 -7.426) 7.794 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( -4.423 4.423 3.002) 6.938 3.335 ( -3.688 3.688 1.050) 5.321 3.620 ( -3.924 3.924 -5.443) 7.773 6.357 ( 2.304 -2.304 -1.692) 3.671 6.475 ( -2.539 2.539 -0.226) 3.597 7.178 ( 4.097 -4.097 6.381) 8.619 7.884 ( 2.788 -2.788 0.435) 3.967 7.904 ( 1.216 -1.216 4.917) 5.209 8.119 ( -1.549 1.549 -6.171) 6.548 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.382 ( -0.887 0.887 0.000) 1.254 3.452 ( -5.372 5.372 0.000) 7.597 3.742 ( -8.340 8.340 0.000) 11.794 6.281 ( 3.514 -3.514 0.000) 4.969 6.539 ( -2.539 2.539 0.000) 3.591 7.105 ( 3.873 -3.873 0.000) 5.477 7.815 ( 3.396 -3.396 0.000) 4.803 7.905 ( 2.579 -2.579 0.000) 3.648 8.121 ( -2.158 2.158 0.000) 3.052 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( 0.000 -0.000 3.179) 3.179 3.214 ( 0.000 -0.000 3.179) 3.179 3.553 ( -0.000 0.000 -7.410) 7.410 6.409 ( -0.000 0.000 -1.595) 1.595 6.409 ( -0.000 0.000 -1.595) 1.595 7.291 ( 0.000 -0.000 12.382) 12.382 7.953 ( 0.000 -0.000 0.473) 0.473 7.953 ( 0.000 -0.000 0.473) 0.473 8.053 ( -0.000 0.000 -6.130) 6.130 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( -2.432 2.432 0.000) 3.439 3.267 ( -2.795 2.795 0.000) 3.953 3.525 ( -1.482 1.482 0.000) 2.096 6.387 ( 1.126 -1.126 0.000) 1.592 6.419 ( -1.712 1.712 0.000) 2.421 7.321 ( 3.669 -3.669 0.000) 5.189 7.937 ( 1.576 -1.576 0.000) 2.229 7.952 ( 0.262 -0.262 0.000) 0.370 8.035 ( -1.542 1.542 0.000) 2.181 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.000 13.249 23.872) 27.302 1.567 ( 0.000 17.132 24.512) 29.906 2.779 ( 0.000 19.077 45.364) 49.212 6.463 ( -0.000 1.544 -14.422) 14.504 6.734 ( -0.000 -5.738 0.169) 5.741 6.846 ( 0.000 3.498 -0.431) 3.525 7.664 ( -0.000 -3.670 1.020) 3.809 7.710 ( 0.000 -0.948 1.152) 1.492 8.607 ( -0.000 -1.279 -2.447) 2.761 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -6.139 13.797 20.449) 25.421 2.069 ( -4.965 18.550 22.053) 29.242 3.500 ( -6.156 17.609 36.359) 40.865 6.325 ( -1.416 3.287 -15.537) 15.944 6.665 ( -0.964 -8.162 0.653) 8.245 6.867 ( 2.367 3.569 -0.467) 4.308 7.625 ( 0.625 -3.391 0.080) 3.449 7.699 ( 1.397 -1.962 1.471) 2.822 8.555 ( 0.972 -2.009 -2.610) 3.434 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( -9.575 12.908 16.880) 23.307 2.580 ( -6.571 17.535 19.364) 26.937 4.098 ( -7.056 12.667 23.559) 27.663 6.229 ( -2.981 4.859 -13.376) 14.540 6.587 ( -0.890 -8.914 1.067) 9.021 6.871 ( 3.582 3.200 0.832) 4.875 7.578 ( 0.643 -2.157 -1.382) 2.641 7.670 ( 2.042 -2.855 1.785) 3.938 8.478 ( 2.494 -2.881 -2.729) 4.687 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -10.782 11.129 13.287) 20.412 3.037 ( -5.836 14.306 15.856) 22.139 4.460 ( -5.614 6.727 8.069) 11.911 6.198 ( -3.796 3.154 -7.578) 9.043 6.509 ( 0.969 -6.111 0.166) 6.190 6.899 ( 2.018 3.557 3.991) 5.715 7.537 ( -0.124 -0.737 -2.158) 2.284 7.632 ( 2.150 -3.056 1.904) 4.194 8.369 ( 4.447 -3.818 -2.832) 6.509 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -9.463 8.478 9.554) 15.897 3.375 ( -3.041 8.638 10.653) 14.048 4.589 ( -5.155 2.990 -3.832) 7.085 6.198 ( -3.618 -1.721 -1.553) 4.297 6.426 ( 4.480 -1.614 -1.567) 5.013 7.000 ( -1.372 4.260 5.371) 6.991 7.525 ( -1.355 0.667 -0.849) 1.732 7.599 ( 2.042 -2.250 1.845) 3.554 8.230 ( 6.102 -4.307 -2.472) 7.868 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( -4.877 4.399 5.124) 8.330 3.525 ( 1.360 1.607 3.566) 4.141 4.604 ( -6.741 1.003 -7.908) 10.439 6.208 ( -2.952 -2.362 0.623) 3.831 6.348 ( 5.291 0.605 -0.154) 5.327 7.101 ( -1.892 1.899 1.308) 2.982 7.560 ( -1.266 0.971 1.332) 2.078 7.579 ( 2.020 -0.583 1.647) 2.671 8.102 ( 5.189 -2.506 0.089) 5.763 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 0.000 8.919 21.738) 23.497 2.102 ( 0.000 14.205 22.243) 26.392 3.765 ( 0.000 7.957 39.352) 40.148 6.096 ( -0.000 3.050 -16.283) 16.567 6.723 ( -0.000 -3.779 -1.248) 3.979 6.813 ( 0.000 3.967 -2.527) 4.703 7.694 ( -0.000 -5.454 1.595) 5.683 7.753 ( 0.000 -1.419 2.581) 2.945 8.547 ( -0.000 -1.061 -2.879) 3.068 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -5.069 9.804 18.209) 21.293 2.542 ( -4.086 16.473 19.273) 25.681 4.225 ( -2.027 5.210 23.968) 24.612 6.000 ( -2.108 5.499 -10.026) 11.627 6.661 ( 0.322 -4.645 -1.100) 4.784 6.832 ( -0.241 4.621 -2.451) 5.236 7.632 ( 0.866 -6.333 0.616) 6.421 7.752 ( 2.067 -2.155 2.919) 4.176 8.493 ( 0.939 -1.793 -2.842) 3.489 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -8.210 9.286 14.499) 19.075 2.983 ( -5.299 15.569 15.889) 22.868 4.443 ( -1.709 1.992 3.868) 4.675 6.047 ( -4.005 5.493 -0.143) 6.799 6.581 ( 2.325 -4.177 -1.701) 5.074 6.882 ( -1.648 4.860 0.513) 5.157 7.556 ( 0.509 -5.393 -0.245) 5.422 7.726 ( 3.424 -2.554 2.869) 5.146 8.417 ( 2.501 -2.814 -2.733) 4.652 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( -9.294 7.699 10.753) 16.164 3.351 ( -3.702 11.353 11.499) 16.578 4.444 ( -2.590 1.761 -8.971) 9.502 6.163 ( -4.253 0.890 3.884) 5.828 6.478 ( 4.892 -2.040 -2.433) 5.832 6.988 ( -2.452 4.486 3.527) 6.211 7.510 ( -1.362 -2.748 0.336) 3.085 7.687 ( 3.981 -2.243 2.708) 5.312 8.311 ( 4.294 -3.749 -2.371) 6.174 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.388 ( -7.690 4.662 6.445) 11.064 3.555 ( 0.861 4.396 4.970) 6.690 4.396 ( -5.907 3.232 -10.954) 12.858 6.221 ( -2.778 -3.843 1.122) 4.873 6.394 ( 5.468 1.648 0.309) 5.720 7.084 ( -1.706 1.745 1.934) 3.114 7.538 ( -2.985 -0.087 1.616) 3.396 7.652 ( 4.137 -0.951 2.881) 5.130 8.194 ( 4.788 -3.393 -0.635) 5.903 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.474 ( 0.878 -2.918 -3.900) 4.949 3.591 ( 2.515 1.138 3.475) 4.438 4.417 ( -9.348 2.291 -6.892) 11.838 6.176 ( 1.720 -0.595 -3.279) 3.750 6.406 ( 1.168 0.714 4.251) 4.466 7.117 ( -0.923 -1.017 1.030) 1.716 7.557 ( -0.556 -1.409 -1.726) 2.297 7.635 ( 4.455 0.459 2.577) 5.167 8.151 ( 1.400 0.106 3.806) 4.057 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( 7.242 -6.953 -8.278) 13.013 3.547 ( 7.191 -5.453 0.644) 9.048 4.479 ( -9.113 -0.243 -3.751) 9.858 6.129 ( 1.396 2.606 -3.423) 4.523 6.450 ( 0.197 0.601 2.856) 2.925 7.100 ( 1.920 -4.893 2.149) 5.679 7.499 ( -0.395 -1.432 -3.788) 4.069 7.627 ( 4.125 2.603 1.972) 5.261 8.233 ( -1.813 2.725 5.528) 6.425 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 10.964 -9.612 -7.674) 16.478 3.317 ( 13.030 -12.731 -1.902) 18.316 4.501 ( -2.020 -2.568 -2.453) 4.085 6.120 ( -2.607 0.288 -2.802) 3.838 6.476 ( 2.141 3.433 0.412) 4.067 7.018 ( 2.986 -7.088 2.098) 7.972 7.487 ( -3.317 0.800 -1.660) 3.795 7.644 ( 3.788 4.431 1.704) 6.073 8.348 ( -2.548 2.960 3.861) 5.492 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 14.463 -11.851 -4.670) 19.272 2.943 ( 17.164 -17.533 -2.199) 24.634 4.371 ( 12.130 -7.125 -2.043) 14.216 6.131 ( -8.867 -4.691 -1.709) 10.176 6.506 ( 3.381 7.985 -0.433) 8.682 6.949 ( -0.014 -5.527 1.464) 5.718 7.533 ( -3.097 1.797 -0.125) 3.583 7.674 ( 3.272 4.750 1.184) 5.888 8.440 ( -2.600 2.634 1.655) 4.054 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 17.762 -13.413 -0.000) 22.258 2.503 ( 20.041 -19.483 -0.000) 27.951 4.015 ( 26.867 -13.366 -0.000) 30.008 6.193 ( -14.033 -5.167 0.000) 14.954 6.573 ( 2.133 9.479 -0.000) 9.716 6.913 ( -1.303 -4.281 0.000) 4.475 7.585 ( -1.325 2.903 -0.000) 3.191 7.698 ( 2.360 3.553 -0.000) 4.266 8.507 ( -2.612 2.319 0.000) 3.493 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.000 6.079 17.982) 18.981 2.567 ( 0.000 12.416 18.481) 22.264 4.410 ( 0.000 0.044 12.282) 12.282 5.872 ( 0.000 4.500 1.725) 4.819 6.676 ( -0.000 -1.294 -2.815) 3.098 6.735 ( -0.000 4.002 -4.192) 5.796 7.735 ( -0.000 -7.315 1.967) 7.575 7.819 ( 0.000 -1.069 3.014) 3.198 8.475 ( -0.000 -0.548 -3.507) 3.549 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -4.692 6.617 14.465) 16.584 2.937 ( -2.975 14.876 15.342) 21.576 4.421 ( 0.100 -1.102 -7.165) 7.250 6.025 ( -1.848 3.369 12.183) 12.775 6.614 ( 3.225 -0.847 -2.832) 4.374 6.774 ( -4.144 5.773 -1.917) 7.360 7.656 ( 0.615 -8.752 1.450) 8.892 7.821 ( 2.914 -1.484 2.991) 4.432 8.422 ( 0.647 -1.235 -3.539) 3.804 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( -7.872 5.889 10.742) 14.561 3.296 ( -3.193 13.956 11.469) 18.344 4.281 ( -0.960 0.029 -14.807) 14.838 6.197 ( -2.720 -0.942 9.408) 9.838 6.524 ( 5.962 -0.026 -2.389) 6.423 6.909 ( -5.607 6.298 2.205) 8.716 7.576 ( -0.256 -7.388 2.139) 7.696 7.792 ( 4.801 -1.462 2.796) 5.746 8.349 ( 1.885 -2.269 -3.363) 4.474 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.317 ( -8.963 3.755 6.447) 11.662 3.548 ( 0.498 8.813 5.541) 10.422 4.160 ( -4.789 3.299 -12.885) 14.136 6.256 ( -2.082 -4.855 0.964) 5.370 6.454 ( 6.497 2.112 2.339) 7.221 7.044 ( -3.728 3.135 1.220) 5.021 7.560 ( -2.291 -4.246 3.790) 6.136 7.752 ( 5.636 -0.470 2.985) 6.395 8.257 ( 2.807 -2.677 -2.355) 4.538 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.445 ( -3.800 -1.714 -2.540) 4.881 3.625 ( 2.633 4.526 2.657) 5.872 4.196 ( -9.540 5.002 -5.362) 12.033 6.182 ( 2.237 -2.951 -3.371) 5.008 6.468 ( 3.050 0.914 4.559) 5.561 7.106 ( -3.134 0.970 0.506) 3.320 7.569 ( -1.025 -4.320 0.803) 4.512 7.723 ( 6.320 0.683 2.921) 6.996 8.199 ( 1.094 -0.739 0.947) 1.625 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( 3.822 -5.173 -6.612) 9.224 3.661 ( 3.603 -0.251 2.291) 4.277 4.317 ( -11.362 1.801 -2.216) 11.715 6.100 ( 3.333 1.012 -2.798) 4.468 6.485 ( 2.034 0.128 2.241) 3.029 7.168 ( -3.657 -1.183 3.257) 5.038 7.491 ( 1.737 -5.127 -3.572) 6.486 7.682 ( 6.836 1.977 1.476) 7.268 8.241 ( -1.799 1.715 3.412) 4.222 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 7.681 -7.547 -4.128) 11.533 3.556 ( 9.249 -7.801 0.194) 12.102 4.429 ( -9.440 -0.464 -0.928) 9.497 6.071 ( 1.541 2.790 -1.428) 3.493 6.481 ( 2.595 1.476 0.337) 3.005 7.177 ( 1.011 -9.924 3.340) 10.520 7.408 ( -2.165 1.501 -3.357) 4.267 7.661 ( 5.668 4.349 0.823) 7.192 8.325 ( -2.581 2.237 2.195) 4.060 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 11.208 -9.925 -0.000) 14.971 3.294 ( 13.913 -14.218 0.000) 19.893 4.474 ( -1.097 -2.567 0.000) 2.792 6.086 ( -2.904 -0.397 0.000) 2.931 6.476 ( 3.990 4.524 -0.000) 6.033 7.049 ( 1.736 -9.414 0.000) 9.572 7.465 ( -4.558 2.085 0.000) 5.012 7.665 ( 4.654 5.643 -0.000) 7.315 8.393 ( -2.574 2.337 0.000) 3.476 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 0.000 3.849 13.454) 13.993 2.937 ( 0.000 11.257 14.033) 17.990 4.292 ( -0.000 -0.805 -16.869) 16.888 6.199 ( 0.000 -1.756 20.079) 20.156 6.606 ( -0.000 1.636 -3.204) 3.598 6.647 ( 0.000 5.487 -1.458) 5.677 7.780 ( -0.000 -8.368 1.959) 8.594 7.883 ( 0.000 -0.572 2.533) 2.597 8.382 ( -0.000 0.286 -4.802) 4.810 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( -4.753 3.798 9.821) 11.553 3.235 ( -1.513 13.760 10.790) 17.551 4.082 ( -0.487 0.031 -18.268) 18.275 6.315 ( -1.350 -5.301 7.033) 8.910 6.560 ( 6.020 2.960 -1.267) 6.827 6.810 ( -5.736 6.155 7.273) 11.121 7.700 ( 0.047 -9.035 2.583) 9.397 7.882 ( 3.505 -0.657 2.295) 4.241 8.327 ( 0.069 -0.346 -4.970) 4.982 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.253 ( -7.994 2.422 5.628) 10.072 3.496 ( 0.508 12.301 5.805) 13.612 3.927 ( -3.643 2.731 -13.457) 14.206 6.299 ( -1.306 -5.738 -0.870) 5.949 6.534 ( 6.053 3.438 2.940) 7.557 6.987 ( -3.895 1.973 4.143) 6.019 7.658 ( -1.296 -6.886 4.941) 8.574 7.850 ( 5.464 -0.049 2.398) 5.968 8.259 ( 0.636 -1.026 -4.532) 4.690 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( -6.224 -1.082 -1.147) 6.421 3.606 ( 2.533 7.224 0.718) 7.688 3.972 ( -8.692 7.405 -3.162) 11.849 6.213 ( 1.609 -4.578 -2.705) 5.556 6.552 ( 4.182 1.545 4.171) 6.105 7.051 ( -3.086 0.831 -0.284) 3.209 7.650 ( -0.600 -6.780 3.239) 7.538 7.822 ( 6.161 0.714 3.079) 6.924 8.204 ( -0.026 -0.071 -2.190) 2.192 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.345 ( 0.369 -3.490 -3.572) 5.008 3.680 ( 0.225 4.366 1.480) 4.616 4.138 ( -10.536 4.783 -0.732) 11.594 6.118 ( 3.484 -1.840 -1.668) 4.279 6.547 ( 3.730 -0.691 1.906) 4.245 7.115 ( -5.165 2.918 0.240) 5.937 7.576 ( 1.445 -8.485 0.027) 8.607 7.770 ( 8.280 0.582 1.072) 8.369 8.223 ( -2.219 1.788 0.749) 2.947 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 4.187 -5.324 0.000) 6.773 3.688 ( 4.344 -0.953 -0.000) 4.448 4.295 ( -11.889 1.207 0.000) 11.950 6.066 ( 3.619 1.597 -0.000) 3.956 6.509 ( 3.105 -0.307 -0.000) 3.120 7.222 ( -7.099 0.940 0.000) 7.161 7.435 ( 4.550 -8.353 0.000) 9.512 7.700 ( 7.616 2.691 -0.000) 8.077 8.283 ( -2.785 2.091 0.000) 3.483 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 0.000 1.920 8.264) 8.484 3.200 ( 0.000 10.575 8.946) 13.852 3.868 ( -0.000 0.648 -17.626) 17.638 6.403 ( -0.000 -5.263 -0.965) 5.350 6.524 ( 0.000 3.989 -3.397) 5.239 6.883 ( 0.000 2.325 18.674) 18.818 7.826 ( -0.000 -7.723 2.159) 8.019 7.930 ( 0.000 -0.146 1.579) 1.586 8.252 ( -0.000 1.370 -6.626) 6.766 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( -4.767 1.209 4.345) 6.562 3.420 ( 0.450 12.846 5.286) 13.899 3.720 ( -2.068 2.279 -11.699) 12.097 6.334 ( -0.754 -5.188 -1.789) 5.539 6.539 ( 2.118 5.768 -0.907) 6.211 7.053 ( -0.338 -3.153 10.113) 10.598 7.782 ( -0.536 -6.532 4.705) 8.068 7.924 ( 3.406 0.073 1.381) 3.676 8.195 ( -0.671 0.944 -6.408) 6.512 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.312 ( -6.388 -0.745 0.124) 6.432 3.546 ( 2.764 8.392 -0.335) 8.842 3.762 ( -7.077 8.734 -1.587) 11.353 6.258 ( 0.519 -5.211 -1.400) 5.421 6.584 ( 2.252 5.446 1.036) 5.983 7.061 ( 0.135 -4.981 1.810) 5.301 7.766 ( 0.560 -6.536 3.148) 7.276 7.907 ( 3.839 0.377 2.549) 4.624 8.153 ( -0.944 1.433 -3.983) 4.337 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -3.052 -2.287 0.000) 3.814 3.617 ( -0.624 6.551 -0.000) 6.580 3.951 ( -8.432 8.561 -0.000) 12.017 6.178 ( 2.288 -4.263 0.000) 4.838 6.603 ( 3.528 1.526 -0.000) 3.844 7.045 ( -2.624 -0.070 0.000) 2.625 7.688 ( 1.283 -7.668 0.000) 7.774 7.866 ( 6.396 -0.574 -0.000) 6.421 8.174 ( -2.187 2.271 -0.000) 3.153 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( -0.000 0.304 2.523) 2.541 3.339 ( -0.000 10.294 3.137) 10.761 3.576 ( 0.000 1.908 -6.891) 7.150 6.362 ( 0.000 -3.790 -1.318) 4.013 6.468 ( -0.000 5.072 -1.311) 5.239 7.225 ( -0.000 -5.621 8.916) 10.540 7.890 ( -0.000 -4.233 3.617) 5.568 7.952 ( 0.000 -0.042 0.197) 0.201 8.094 ( 0.000 2.328 -6.279) 6.696 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.257 ( -4.376 -0.298 0.000) 4.386 3.472 ( 2.611 10.886 -0.000) 11.195 3.595 ( -4.479 5.313 -0.000) 6.949 6.309 ( -0.281 -4.810 0.000) 4.818 6.527 ( 0.676 6.813 -0.000) 6.847 7.174 ( 1.692 -8.391 0.000) 8.560 7.866 ( 1.259 -4.963 0.000) 5.120 7.947 ( 0.814 0.083 -0.000) 0.819 8.087 ( -0.759 2.653 -0.000) 2.759 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 0.000 9.546 14.848) 17.651 2.923 ( 0.000 17.391 16.746) 24.143 4.424 ( 0.000 1.391 5.695) 5.863 5.999 ( 0.000 5.881 -0.072) 5.881 6.608 ( -0.000 -5.044 0.841) 5.114 6.861 ( 0.000 7.004 -2.860) 7.566 7.561 ( -0.000 -6.635 -0.511) 6.655 7.771 ( 0.000 -3.314 3.699) 4.967 8.445 ( -0.000 -2.020 -2.913) 3.545 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.948 ( -4.401 8.188 11.110) 14.486 3.292 ( -1.344 14.849 13.520) 20.127 4.409 ( -0.667 0.358 -8.693) 8.726 6.090 ( -1.774 1.587 4.755) 5.318 6.558 ( 1.887 -4.104 1.223) 4.680 6.945 ( -1.144 9.251 0.056) 9.322 7.485 ( -0.691 -5.453 -0.656) 5.535 7.762 ( 2.032 -3.804 4.137) 5.976 8.378 ( 1.544 -2.350 -2.957) 4.080 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( -7.309 6.107 7.154) 11.912 3.567 ( 0.271 8.502 8.924) 12.329 4.301 ( -2.523 1.702 -13.502) 13.841 6.156 ( -2.378 -2.718 3.625) 5.117 6.506 ( 3.630 -1.466 1.232) 4.104 7.061 ( -0.218 6.828 0.451) 6.846 7.462 ( -3.167 -2.211 1.376) 4.101 7.742 ( 3.232 -2.803 4.653) 6.321 8.290 ( 3.221 -2.546 -2.580) 4.849 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.393 ( -6.598 2.868 1.581) 7.366 3.665 ( 3.349 1.340 3.394) 4.953 4.232 ( -6.038 1.781 -10.307) 12.077 6.173 ( -1.599 -2.048 0.767) 2.709 6.477 ( 4.090 0.107 2.858) 4.990 7.099 ( 0.071 1.638 -0.967) 1.903 7.514 ( -2.993 0.254 0.841) 3.119 7.738 ( 4.014 -0.691 5.162) 6.575 8.207 ( 3.007 -1.429 -0.485) 3.365 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 0.000 6.131 10.697) 12.330 3.260 ( 0.000 15.606 12.863) 20.224 4.271 ( -0.000 -0.800 -15.480) 15.500 6.164 ( 0.000 -1.254 9.905) 9.984 6.617 ( -0.000 -1.412 0.352) 1.455 6.820 ( 0.000 9.466 0.483) 9.478 7.571 ( -0.000 -8.729 1.580) 8.871 7.854 ( 0.000 -2.190 3.385) 4.032 8.369 ( -0.000 -1.407 -3.899) 4.145 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -4.366 4.671 6.654) 9.228 3.555 ( 0.146 12.495 9.464) 15.675 4.090 ( -1.488 1.079 -16.219) 16.323 6.214 ( -1.124 -3.721 3.238) 5.059 6.588 ( 4.050 -1.057 2.274) 4.763 6.962 ( -2.695 7.646 1.402) 8.228 7.517 ( -1.158 -6.260 3.609) 7.318 7.853 ( 2.620 -1.935 3.691) 4.922 8.301 ( 0.962 -1.633 -3.886) 4.324 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( -6.438 2.224 1.755) 7.033 3.703 ( 3.456 4.573 2.078) 6.097 4.018 ( -5.789 4.955 -8.254) 11.234 6.193 ( -0.637 -3.436 -0.750) 3.574 6.568 ( 4.497 -0.337 4.032) 6.049 7.049 ( -1.667 3.464 -1.021) 3.978 7.530 ( -2.024 -3.907 3.789) 5.806 7.845 ( 4.041 -0.373 4.150) 5.804 8.231 ( 1.309 -1.231 -2.571) 3.137 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( -2.276 -1.612 -4.175) 5.021 3.717 ( 1.435 2.523 1.479) 3.258 4.080 ( -7.633 0.936 -3.068) 8.280 6.153 ( 0.722 -0.305 -1.639) 1.817 6.560 ( 4.220 -0.126 3.316) 5.369 7.088 ( -2.553 0.976 0.096) 2.735 7.520 ( 0.569 -3.523 -0.309) 3.582 7.835 ( 5.726 0.495 3.014) 6.490 8.210 ( -0.894 0.588 0.528) 1.193 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 3.176 -4.358 -3.905) 6.658 3.722 ( 4.938 -1.724 1.413) 5.418 4.146 ( -12.696 -2.969 -1.750) 13.155 6.137 ( 2.368 2.863 -1.035) 3.857 6.547 ( 3.690 1.256 1.605) 4.216 7.122 ( -3.695 -4.285 1.302) 5.806 7.444 ( 3.496 -1.026 -2.344) 4.333 7.803 ( 6.309 2.132 1.515) 6.830 8.262 ( -2.915 1.708 1.436) 3.671 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 7.252 -6.448 -0.000) 9.704 3.570 ( 10.390 -10.045 -0.000) 14.452 4.273 ( -14.456 -1.296 0.000) 14.514 6.127 ( 4.226 2.459 -0.000) 4.889 6.547 ( 2.752 3.547 -0.000) 4.489 7.062 ( -0.728 -11.237 0.000) 11.261 7.420 ( 1.131 4.327 -0.000) 4.472 7.781 ( 5.293 3.931 -0.000) 6.593 8.328 ( -3.219 1.952 0.000) 3.764 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( -0.000 2.979 5.789) 6.511 3.503 ( -0.000 14.534 8.359) 16.766 3.885 ( 0.000 0.919 -15.859) 15.886 6.279 ( -0.000 -5.092 0.322) 5.102 6.624 ( -0.000 3.399 -0.082) 3.400 6.926 ( -0.000 2.200 7.634) 7.945 7.642 ( -0.000 -7.589 4.777) 8.967 7.920 ( 0.000 -0.865 2.296) 2.453 8.264 ( 0.000 -0.308 -5.333) 5.342 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -3.911 1.337 1.582) 4.426 3.685 ( 3.915 6.738 -0.970) 7.854 3.811 ( -5.433 7.749 -3.827) 10.209 6.219 ( -0.281 -4.428 -1.421) 4.659 6.650 ( 3.120 2.158 2.326) 4.450 6.995 ( -1.562 0.180 1.181) 1.966 7.633 ( -0.580 -6.460 5.711) 8.642 7.924 ( 2.477 -0.038 2.419) 3.462 8.205 ( 0.021 0.068 -4.279) 4.279 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -3.913 -0.824 -1.529) 4.281 3.681 ( -0.045 3.911 -1.469) 4.178 3.961 ( -4.457 6.475 0.437) 7.873 6.161 ( 0.423 -2.708 -1.161) 2.976 6.646 ( 4.114 -0.438 2.050) 4.617 7.029 ( -2.284 2.559 -0.523) 3.470 7.601 ( 0.731 -7.108 1.903) 7.395 7.916 ( 4.216 0.372 1.767) 4.586 8.183 ( -1.101 1.120 -1.304) 2.042 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( -0.587 -2.632 0.000) 2.697 3.734 ( -0.862 3.675 -0.000) 3.775 4.053 ( -6.769 -0.643 0.000) 6.799 6.131 ( 1.284 0.442 -0.000) 1.358 6.600 ( 4.509 -0.452 -0.000) 4.532 7.093 ( -3.874 1.843 0.000) 4.291 7.513 ( 2.607 -5.833 0.000) 6.389 7.869 ( 6.350 0.718 -0.000) 6.390 8.218 ( -2.683 1.574 0.000) 3.111 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.227 ( -0.000 0.439 1.023) 1.113 3.630 ( 0.000 2.918 -5.162) 5.930 3.633 ( -0.000 13.934 2.461) 14.149 6.257 ( -0.000 -4.953 -1.040) 5.061 6.618 ( -0.000 7.102 -0.246) 7.107 7.063 ( -0.000 -7.281 3.240) 7.970 7.771 ( 0.000 -6.428 5.144) 8.233 7.954 ( 0.000 0.251 0.625) 0.674 8.141 ( 0.000 1.807 -4.407) 4.763 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( -3.180 -0.264 0.000) 3.191 3.627 ( 0.765 3.725 -0.000) 3.803 3.821 ( -2.907 11.603 -0.000) 11.962 6.198 ( 0.014 -4.354 0.000) 4.355 6.677 ( 2.166 4.233 -0.000) 4.755 7.009 ( -0.714 -3.547 0.000) 3.618 7.714 ( 0.746 -7.947 0.000) 7.982 7.955 ( 1.644 0.519 -0.000) 1.724 8.143 ( -0.514 2.088 -0.000) 2.150 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.223 ( -0.000 3.045 2.563) 3.980 3.752 ( -0.000 4.246 4.043) 5.863 3.945 ( 0.000 5.917 -10.769) 12.288 6.182 ( -0.000 -3.478 0.039) 3.478 6.625 ( -0.000 -2.251 3.971) 4.564 7.031 ( -0.000 6.146 -1.531) 6.334 7.502 ( 0.000 -4.188 5.156) 6.642 7.893 ( 0.000 -1.275 4.249) 4.436 8.247 ( 0.000 -1.022 -3.786) 3.922 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( -2.836 1.094 -1.304) 3.308 3.732 ( 0.175 -0.578 -3.450) 3.503 3.989 ( -1.316 4.394 -0.653) 4.633 6.149 ( -0.486 -1.544 -0.787) 1.800 6.638 ( 1.935 -0.973 3.470) 4.090 7.060 ( -0.190 2.278 -1.541) 2.757 7.521 ( -0.197 -1.656 2.835) 3.289 7.922 ( 1.849 -0.138 3.745) 4.179 8.201 ( -0.017 -0.453 -2.188) 2.234 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -0.000 0.404 -0.581) 0.707 3.680 ( 0.000 1.397 -3.841) 4.087 3.917 ( -0.000 9.215 1.962) 9.422 6.161 ( -0.000 -3.019 -0.946) 3.164 6.697 ( -0.000 -1.202 1.806) 2.170 7.006 ( 0.000 3.306 -0.603) 3.360 7.609 ( 0.000 -6.775 3.187) 7.487 7.962 ( 0.000 0.337 1.574) 1.609 8.173 ( 0.000 0.829 -2.161) 2.315 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 4.31e-04 3.34e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -1.966 -0.304 0.000) 1.990 3.683 ( -1.822 1.200 0.000) 2.182 3.998 ( -0.083 2.576 -0.000) 2.577 6.134 ( -0.311 -0.857 0.000) 0.911 6.679 ( 1.891 -1.104 -0.000) 2.189 7.046 ( -0.640 2.536 -0.000) 2.615 7.556 ( 1.083 -3.733 0.000) 3.886 7.964 ( 1.899 0.174 -0.000) 1.907 8.175 ( -0.915 0.665 0.000) 1.131 =================== 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 3/30375 10.0 1803.266 1803.266 1803.266 -0.000 0.000 0.000 3/30375 20.0 1368.772 1368.772 1368.772 -0.000 0.000 0.000 3/30375 30.0 687.454 687.454 687.454 -0.000 0.000 0.000 3/30375 40.0 397.087 397.087 397.087 -0.000 0.000 0.000 3/30375 50.0 247.565 247.565 247.565 -0.000 0.000 0.000 3/30375 60.0 166.283 166.283 166.283 -0.000 0.000 0.000 3/30375 70.0 120.257 120.257 120.257 -0.000 0.000 0.000 3/30375 80.0 92.512 92.512 92.512 -0.000 0.000 0.000 3/30375 90.0 74.647 74.647 74.647 -0.000 0.000 0.000 3/30375 100.0 62.446 62.446 62.446 -0.000 0.000 0.000 3/30375 110.0 53.687 53.687 53.687 -0.000 0.000 0.000 3/30375 120.0 47.135 47.135 47.135 -0.000 0.000 0.000 3/30375 130.0 42.066 42.066 42.066 -0.000 0.000 0.000 3/30375 140.0 38.031 38.031 38.031 -0.000 0.000 0.000 3/30375 150.0 34.745 34.745 34.745 -0.000 0.000 0.000 3/30375 160.0 32.015 32.015 32.015 -0.000 0.000 0.000 3/30375 170.0 29.710 29.710 29.710 -0.000 0.000 0.000 3/30375 180.0 27.735 27.735 27.735 -0.000 0.000 0.000 3/30375 190.0 26.024 26.024 26.024 -0.000 0.000 0.000 3/30375 200.0 24.526 24.526 24.526 -0.000 0.000 0.000 3/30375 210.0 23.201 23.201 23.201 -0.000 0.000 0.000 3/30375 220.0 22.021 22.021 22.021 -0.000 0.000 0.000 3/30375 230.0 20.962 20.962 20.962 -0.000 0.000 0.000 3/30375 240.0 20.007 20.007 20.007 -0.000 0.000 0.000 3/30375 250.0 19.139 19.139 19.139 -0.000 0.000 0.000 3/30375 260.0 18.348 18.348 18.348 -0.000 0.000 0.000 3/30375 270.0 17.623 17.623 17.623 -0.000 0.000 0.000 3/30375 280.0 16.956 16.956 16.956 -0.000 0.000 0.000 3/30375 290.0 16.339 16.339 16.339 -0.000 0.000 0.000 3/30375 300.0 15.768 15.768 15.768 -0.000 0.000 0.000 3/30375 310.0 15.238 15.238 15.238 -0.000 0.000 0.000 3/30375 320.0 14.743 14.743 14.743 -0.000 0.000 0.000 3/30375 330.0 14.281 14.281 14.281 -0.000 0.000 0.000 3/30375 340.0 13.847 13.847 13.847 -0.000 0.000 0.000 3/30375 350.0 13.441 13.441 13.441 -0.000 0.000 0.000 3/30375 360.0 13.058 13.058 13.058 -0.000 0.000 0.000 3/30375 370.0 12.697 12.697 12.697 -0.000 0.000 0.000 3/30375 380.0 12.356 12.356 12.356 -0.000 0.000 0.000 3/30375 390.0 12.034 12.034 12.034 -0.000 0.000 0.000 3/30375 400.0 11.729 11.729 11.729 -0.000 0.000 0.000 3/30375 410.0 11.439 11.439 11.439 -0.000 0.000 0.000 3/30375 420.0 11.163 11.163 11.163 -0.000 0.000 0.000 3/30375 430.0 10.901 10.901 10.901 -0.000 0.000 0.000 3/30375 440.0 10.651 10.651 10.651 -0.000 0.000 0.000 3/30375 450.0 10.412 10.412 10.412 -0.000 0.000 0.000 3/30375 460.0 10.184 10.184 10.184 -0.000 0.000 0.000 3/30375 470.0 9.967 9.967 9.967 -0.000 0.000 0.000 3/30375 480.0 9.758 9.758 9.758 -0.000 0.000 0.000 3/30375 490.0 9.558 9.558 9.558 -0.000 0.000 0.000 3/30375 500.0 9.367 9.367 9.367 -0.000 0.000 0.000 3/30375 510.0 9.183 9.183 9.183 -0.000 0.000 0.000 3/30375 520.0 9.006 9.006 9.006 -0.000 0.000 0.000 3/30375 530.0 8.836 8.836 8.836 -0.000 0.000 0.000 3/30375 540.0 8.673 8.673 8.673 -0.000 0.000 0.000 3/30375 550.0 8.515 8.515 8.515 -0.000 0.000 0.000 3/30375 560.0 8.363 8.363 8.363 -0.000 0.000 0.000 3/30375 570.0 8.217 8.217 8.217 -0.000 0.000 0.000 3/30375 580.0 8.076 8.076 8.076 -0.000 0.000 0.000 3/30375 590.0 7.939 7.939 7.939 -0.000 0.000 0.000 3/30375 600.0 7.807 7.807 7.807 -0.000 0.000 0.000 3/30375 610.0 7.680 7.680 7.680 -0.000 0.000 0.000 3/30375 620.0 7.557 7.557 7.557 -0.000 0.000 0.000 3/30375 630.0 7.437 7.437 7.437 -0.000 0.000 0.000 3/30375 640.0 7.322 7.322 7.322 -0.000 0.000 0.000 3/30375 650.0 7.210 7.210 7.210 -0.000 0.000 0.000 3/30375 660.0 7.101 7.101 7.101 -0.000 0.000 0.000 3/30375 670.0 6.996 6.996 6.996 -0.000 0.000 0.000 3/30375 680.0 6.893 6.893 6.893 -0.000 0.000 0.000 3/30375 690.0 6.794 6.794 6.794 -0.000 0.000 0.000 3/30375 700.0 6.698 6.698 6.698 -0.000 0.000 0.000 3/30375 710.0 6.604 6.604 6.604 -0.000 0.000 0.000 3/30375 720.0 6.513 6.513 6.513 -0.000 0.000 0.000 3/30375 730.0 6.424 6.424 6.424 -0.000 0.000 0.000 3/30375 740.0 6.338 6.338 6.338 -0.000 0.000 0.000 3/30375 750.0 6.254 6.254 6.254 -0.000 0.000 0.000 3/30375 760.0 6.173 6.173 6.173 -0.000 0.000 0.000 3/30375 770.0 6.093 6.093 6.093 -0.000 0.000 0.000 3/30375 780.0 6.016 6.016 6.016 -0.000 0.000 0.000 3/30375 790.0 5.940 5.940 5.940 -0.000 0.000 0.000 3/30375 800.0 5.866 5.866 5.866 -0.000 0.000 0.000 3/30375 810.0 5.795 5.795 5.795 -0.000 0.000 0.000 3/30375 820.0 5.724 5.724 5.724 -0.000 0.000 0.000 3/30375 830.0 5.656 5.656 5.656 -0.000 0.000 0.000 3/30375 840.0 5.589 5.589 5.589 -0.000 0.000 0.000 3/30375 850.0 5.524 5.524 5.524 -0.000 0.000 0.000 3/30375 860.0 5.460 5.460 5.460 -0.000 0.000 0.000 3/30375 870.0 5.398 5.398 5.398 -0.000 0.000 0.000 3/30375 880.0 5.337 5.337 5.337 -0.000 0.000 0.000 3/30375 890.0 5.278 5.278 5.278 -0.000 0.000 0.000 3/30375 900.0 5.220 5.220 5.220 -0.000 0.000 0.000 3/30375 910.0 5.163 5.163 5.163 -0.000 0.000 0.000 3/30375 920.0 5.107 5.107 5.107 -0.000 0.000 0.000 3/30375 930.0 5.053 5.053 5.053 -0.000 0.000 0.000 3/30375 940.0 5.000 5.000 5.000 -0.000 0.000 0.000 3/30375 950.0 4.948 4.948 4.948 -0.000 0.000 0.000 3/30375 960.0 4.896 4.896 4.896 -0.000 0.000 0.000 3/30375 970.0 4.846 4.846 4.846 -0.000 0.000 0.000 3/30375 980.0 4.797 4.797 4.797 -0.000 0.000 0.000 3/30375 990.0 4.749 4.749 4.749 -0.000 0.000 0.000 3/30375 1000.0 4.702 4.702 4.702 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:28:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|