----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:28:18]------------------------- 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 3.033151535000000 3.033151535000000 b 3.033151535000000 0.000000000000000 3.033151535000000 c 3.033151535000000 3.033151535000000 0.000000000000000 Atomic positions (fractional): *1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *2 Ni 0.25000000000000 0.25000000000000 0.25000000000000 58.693 *3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.066303070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.066303070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.066303070000000 Atomic positions (fractional): *1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 1 3 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 1 4 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 1 *5 Ni 0.25000000000000 0.75000000000000 0.75000000000000 58.693 > 2 6 Ni 0.25000000000000 0.25000000000000 0.25000000000000 58.693 > 2 7 Ni 0.75000000000000 0.75000000000000 0.25000000000000 58.693 > 2 8 Ni 0.75000000000000 0.25000000000000 0.75000000000000 58.693 > 2 *9 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 3 10 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 3 11 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 3 12 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.132606140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.132606140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.132606140000000 Atomic positions (fractional): *1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 1 *33 Ni 0.12500000000000 0.37500000000000 0.37500000000000 58.693 > 2 34 Ni 0.62500000000000 0.37500000000000 0.37500000000000 58.693 > 2 35 Ni 0.12500000000000 0.87500000000000 0.37500000000000 58.693 > 2 36 Ni 0.62500000000000 0.87500000000000 0.37500000000000 58.693 > 2 37 Ni 0.12500000000000 0.37500000000000 0.87500000000000 58.693 > 2 38 Ni 0.62500000000000 0.37500000000000 0.87500000000000 58.693 > 2 39 Ni 0.12500000000000 0.87500000000000 0.87500000000000 58.693 > 2 40 Ni 0.62500000000000 0.87500000000000 0.87500000000000 58.693 > 2 41 Ni 0.12500000000000 0.12500000000000 0.12500000000000 58.693 > 2 42 Ni 0.62500000000000 0.12500000000000 0.12500000000000 58.693 > 2 43 Ni 0.12500000000000 0.62500000000000 0.12500000000000 58.693 > 2 44 Ni 0.62500000000000 0.62500000000000 0.12500000000000 58.693 > 2 45 Ni 0.12500000000000 0.12500000000000 0.62500000000000 58.693 > 2 46 Ni 0.62500000000000 0.12500000000000 0.62500000000000 58.693 > 2 47 Ni 0.12500000000000 0.62500000000000 0.62500000000000 58.693 > 2 48 Ni 0.62500000000000 0.62500000000000 0.62500000000000 58.693 > 2 49 Ni 0.37500000000000 0.37500000000000 0.12500000000000 58.693 > 2 50 Ni 0.87500000000000 0.37500000000000 0.12500000000000 58.693 > 2 51 Ni 0.37500000000000 0.87500000000000 0.12500000000000 58.693 > 2 52 Ni 0.87500000000000 0.87500000000000 0.12500000000000 58.693 > 2 53 Ni 0.37500000000000 0.37500000000000 0.62500000000000 58.693 > 2 54 Ni 0.87500000000000 0.37500000000000 0.62500000000000 58.693 > 2 55 Ni 0.37500000000000 0.87500000000000 0.62500000000000 58.693 > 2 56 Ni 0.87500000000000 0.87500000000000 0.62500000000000 58.693 > 2 57 Ni 0.37500000000000 0.12500000000000 0.37500000000000 58.693 > 2 58 Ni 0.87500000000000 0.12500000000000 0.37500000000000 58.693 > 2 59 Ni 0.37500000000000 0.62500000000000 0.37500000000000 58.693 > 2 60 Ni 0.87500000000000 0.62500000000000 0.37500000000000 58.693 > 2 61 Ni 0.37500000000000 0.12500000000000 0.87500000000000 58.693 > 2 62 Ni 0.87500000000000 0.12500000000000 0.87500000000000 58.693 > 2 63 Ni 0.37500000000000 0.62500000000000 0.87500000000000 58.693 > 2 64 Ni 0.87500000000000 0.62500000000000 0.87500000000000 58.693 > 2 *65 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 3 66 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 3 67 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 3 68 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 3 69 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 3 70 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 3 71 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 3 72 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 3 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 3 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 3 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 3 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 3 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 3 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 3 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 3 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 3 81 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 3 82 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 3 83 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 3 84 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 3 85 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 3 86 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 3 87 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 3 88 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 3 89 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 3 90 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 3 91 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 3 92 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 3 93 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 3 94 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 3 95 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 3 96 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 -------------------------- Born effective charges -------------------------- 1 Zr 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 2 Ni -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 3 Sn 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 ---------------------------------------------------------------------------- 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: 0.023 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:28:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:28:22]------------------------- 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 3.033151535000000 3.033151535000000 b 3.033151535000000 0.000000000000000 3.033151535000000 c 3.033151535000000 3.033151535000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 2 Ni 0.25000000000000 0.25000000000000 0.25000000000000 58.693 3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.132606140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.132606140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.132606140000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 1 33 Ni 0.12500000000000 0.37500000000000 0.37500000000000 58.693 > 33 34 Ni 0.62500000000000 0.37500000000000 0.37500000000000 58.693 > 33 35 Ni 0.12500000000000 0.87500000000000 0.37500000000000 58.693 > 33 36 Ni 0.62500000000000 0.87500000000000 0.37500000000000 58.693 > 33 37 Ni 0.12500000000000 0.37500000000000 0.87500000000000 58.693 > 33 38 Ni 0.62500000000000 0.37500000000000 0.87500000000000 58.693 > 33 39 Ni 0.12500000000000 0.87500000000000 0.87500000000000 58.693 > 33 40 Ni 0.62500000000000 0.87500000000000 0.87500000000000 58.693 > 33 41 Ni 0.12500000000000 0.12500000000000 0.12500000000000 58.693 > 33 42 Ni 0.62500000000000 0.12500000000000 0.12500000000000 58.693 > 33 43 Ni 0.12500000000000 0.62500000000000 0.12500000000000 58.693 > 33 44 Ni 0.62500000000000 0.62500000000000 0.12500000000000 58.693 > 33 45 Ni 0.12500000000000 0.12500000000000 0.62500000000000 58.693 > 33 46 Ni 0.62500000000000 0.12500000000000 0.62500000000000 58.693 > 33 47 Ni 0.12500000000000 0.62500000000000 0.62500000000000 58.693 > 33 48 Ni 0.62500000000000 0.62500000000000 0.62500000000000 58.693 > 33 49 Ni 0.37500000000000 0.37500000000000 0.12500000000000 58.693 > 33 50 Ni 0.87500000000000 0.37500000000000 0.12500000000000 58.693 > 33 51 Ni 0.37500000000000 0.87500000000000 0.12500000000000 58.693 > 33 52 Ni 0.87500000000000 0.87500000000000 0.12500000000000 58.693 > 33 53 Ni 0.37500000000000 0.37500000000000 0.62500000000000 58.693 > 33 54 Ni 0.87500000000000 0.37500000000000 0.62500000000000 58.693 > 33 55 Ni 0.37500000000000 0.87500000000000 0.62500000000000 58.693 > 33 56 Ni 0.87500000000000 0.87500000000000 0.62500000000000 58.693 > 33 57 Ni 0.37500000000000 0.12500000000000 0.37500000000000 58.693 > 33 58 Ni 0.87500000000000 0.12500000000000 0.37500000000000 58.693 > 33 59 Ni 0.37500000000000 0.62500000000000 0.37500000000000 58.693 > 33 60 Ni 0.87500000000000 0.62500000000000 0.37500000000000 58.693 > 33 61 Ni 0.37500000000000 0.12500000000000 0.87500000000000 58.693 > 33 62 Ni 0.87500000000000 0.12500000000000 0.87500000000000 58.693 > 33 63 Ni 0.37500000000000 0.62500000000000 0.87500000000000 58.693 > 33 64 Ni 0.87500000000000 0.62500000000000 0.87500000000000 58.693 > 33 65 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 65 81 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 65 82 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 65 83 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 65 84 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 65 85 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 65 86 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 65 87 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 65 88 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 65 89 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 65 90 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 65 91 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 65 92 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 65 93 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 65 94 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 65 95 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 65 96 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 -------------------------- Born effective charges -------------------------- 1 Zr 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 2 Ni -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 3 Sn 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 ---------------------------------------------------------------------------- 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 04:28:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:28:25]------------------------- 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 3.033151535000000 3.033151535000000 b 3.033151535000000 0.000000000000000 3.033151535000000 c 3.033151535000000 3.033151535000000 0.000000000000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 2 Ni 0.25000000000000 0.25000000000000 0.25000000000000 58.693 3 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.132606140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.132606140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.132606140000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 1 2 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 1 3 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 1 4 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 1 5 Zr 0.00000000000000 0.00000000000000 0.50000000000000 91.224 > 1 6 Zr 0.50000000000000 0.00000000000000 0.50000000000000 91.224 > 1 7 Zr 0.00000000000000 0.50000000000000 0.50000000000000 91.224 > 1 8 Zr 0.50000000000000 0.50000000000000 0.50000000000000 91.224 > 1 9 Zr 0.00000000000000 0.25000000000000 0.25000000000000 91.224 > 1 10 Zr 0.50000000000000 0.25000000000000 0.25000000000000 91.224 > 1 11 Zr 0.00000000000000 0.75000000000000 0.25000000000000 91.224 > 1 12 Zr 0.50000000000000 0.75000000000000 0.25000000000000 91.224 > 1 13 Zr 0.00000000000000 0.25000000000000 0.75000000000000 91.224 > 1 14 Zr 0.50000000000000 0.25000000000000 0.75000000000000 91.224 > 1 15 Zr 0.00000000000000 0.75000000000000 0.75000000000000 91.224 > 1 16 Zr 0.50000000000000 0.75000000000000 0.75000000000000 91.224 > 1 17 Zr 0.25000000000000 0.00000000000000 0.25000000000000 91.224 > 1 18 Zr 0.75000000000000 0.00000000000000 0.25000000000000 91.224 > 1 19 Zr 0.25000000000000 0.50000000000000 0.25000000000000 91.224 > 1 20 Zr 0.75000000000000 0.50000000000000 0.25000000000000 91.224 > 1 21 Zr 0.25000000000000 0.00000000000000 0.75000000000000 91.224 > 1 22 Zr 0.75000000000000 0.00000000000000 0.75000000000000 91.224 > 1 23 Zr 0.25000000000000 0.50000000000000 0.75000000000000 91.224 > 1 24 Zr 0.75000000000000 0.50000000000000 0.75000000000000 91.224 > 1 25 Zr 0.25000000000000 0.25000000000000 0.00000000000000 91.224 > 1 26 Zr 0.75000000000000 0.25000000000000 0.00000000000000 91.224 > 1 27 Zr 0.25000000000000 0.75000000000000 0.00000000000000 91.224 > 1 28 Zr 0.75000000000000 0.75000000000000 0.00000000000000 91.224 > 1 29 Zr 0.25000000000000 0.25000000000000 0.50000000000000 91.224 > 1 30 Zr 0.75000000000000 0.25000000000000 0.50000000000000 91.224 > 1 31 Zr 0.25000000000000 0.75000000000000 0.50000000000000 91.224 > 1 32 Zr 0.75000000000000 0.75000000000000 0.50000000000000 91.224 > 1 33 Ni 0.12500000000000 0.37500000000000 0.37500000000000 58.693 > 33 34 Ni 0.62500000000000 0.37500000000000 0.37500000000000 58.693 > 33 35 Ni 0.12500000000000 0.87500000000000 0.37500000000000 58.693 > 33 36 Ni 0.62500000000000 0.87500000000000 0.37500000000000 58.693 > 33 37 Ni 0.12500000000000 0.37500000000000 0.87500000000000 58.693 > 33 38 Ni 0.62500000000000 0.37500000000000 0.87500000000000 58.693 > 33 39 Ni 0.12500000000000 0.87500000000000 0.87500000000000 58.693 > 33 40 Ni 0.62500000000000 0.87500000000000 0.87500000000000 58.693 > 33 41 Ni 0.12500000000000 0.12500000000000 0.12500000000000 58.693 > 33 42 Ni 0.62500000000000 0.12500000000000 0.12500000000000 58.693 > 33 43 Ni 0.12500000000000 0.62500000000000 0.12500000000000 58.693 > 33 44 Ni 0.62500000000000 0.62500000000000 0.12500000000000 58.693 > 33 45 Ni 0.12500000000000 0.12500000000000 0.62500000000000 58.693 > 33 46 Ni 0.62500000000000 0.12500000000000 0.62500000000000 58.693 > 33 47 Ni 0.12500000000000 0.62500000000000 0.62500000000000 58.693 > 33 48 Ni 0.62500000000000 0.62500000000000 0.62500000000000 58.693 > 33 49 Ni 0.37500000000000 0.37500000000000 0.12500000000000 58.693 > 33 50 Ni 0.87500000000000 0.37500000000000 0.12500000000000 58.693 > 33 51 Ni 0.37500000000000 0.87500000000000 0.12500000000000 58.693 > 33 52 Ni 0.87500000000000 0.87500000000000 0.12500000000000 58.693 > 33 53 Ni 0.37500000000000 0.37500000000000 0.62500000000000 58.693 > 33 54 Ni 0.87500000000000 0.37500000000000 0.62500000000000 58.693 > 33 55 Ni 0.37500000000000 0.87500000000000 0.62500000000000 58.693 > 33 56 Ni 0.87500000000000 0.87500000000000 0.62500000000000 58.693 > 33 57 Ni 0.37500000000000 0.12500000000000 0.37500000000000 58.693 > 33 58 Ni 0.87500000000000 0.12500000000000 0.37500000000000 58.693 > 33 59 Ni 0.37500000000000 0.62500000000000 0.37500000000000 58.693 > 33 60 Ni 0.87500000000000 0.62500000000000 0.37500000000000 58.693 > 33 61 Ni 0.37500000000000 0.12500000000000 0.87500000000000 58.693 > 33 62 Ni 0.87500000000000 0.12500000000000 0.87500000000000 58.693 > 33 63 Ni 0.37500000000000 0.62500000000000 0.87500000000000 58.693 > 33 64 Ni 0.87500000000000 0.62500000000000 0.87500000000000 58.693 > 33 65 Sn 0.25000000000000 0.00000000000000 0.00000000000000 118.710 > 65 66 Sn 0.75000000000000 0.00000000000000 0.00000000000000 118.710 > 65 67 Sn 0.25000000000000 0.50000000000000 0.00000000000000 118.710 > 65 68 Sn 0.75000000000000 0.50000000000000 0.00000000000000 118.710 > 65 69 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 65 70 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 71 Sn 0.25000000000000 0.50000000000000 0.50000000000000 118.710 > 65 72 Sn 0.75000000000000 0.50000000000000 0.50000000000000 118.710 > 65 73 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 65 74 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 65 75 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 65 76 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 65 77 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 65 78 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 65 79 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 65 80 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 65 81 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 65 82 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 65 83 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 65 84 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 65 85 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 65 86 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 65 87 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 65 88 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 65 89 Sn 0.00000000000000 0.25000000000000 0.00000000000000 118.710 > 65 90 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 65 91 Sn 0.00000000000000 0.75000000000000 0.00000000000000 118.710 > 65 92 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 65 93 Sn 0.00000000000000 0.25000000000000 0.50000000000000 118.710 > 65 94 Sn 0.50000000000000 0.25000000000000 0.50000000000000 118.710 > 65 95 Sn 0.00000000000000 0.75000000000000 0.50000000000000 118.710 > 65 96 Sn 0.50000000000000 0.75000000000000 0.50000000000000 118.710 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 0.0000000 0.0000000 0.0000000 21.5412340 -------------------------- Born effective charges -------------------------- 1 Zr 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 0.0000000 0.0000000 0.0000000 2.6081478 2 Ni -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 0.0000000 0.0000000 0.0000000 -3.6525886 3 Sn 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 0.0000000 0.0000000 0.0000000 1.0444408 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.09, Number of G-points: 307, Lambda: 0.53 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.985 ( -0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -18.316 18.316 18.316) 31.724 0.649 ( -18.316 18.316 18.316) 31.724 1.106 ( -30.872 30.872 30.872) 53.473 5.960 ( 1.568 -1.568 -1.568) 2.715 5.962 ( 1.337 -1.337 -1.337) 2.315 5.962 ( 1.337 -1.337 -1.337) 2.315 6.961 ( 0.181 -0.181 -0.181) 0.314 6.961 ( 0.181 -0.181 -0.181) 0.314 7.725 ( 0.864 -0.864 -0.864) 1.497 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 1.292 ( -18.059 18.059 18.059) 31.278 1.292 ( -18.059 18.059 18.059) 31.278 2.165 ( -28.870 28.870 28.870) 50.004 5.881 ( 2.847 -2.847 -2.847) 4.931 5.890 ( 2.732 -2.732 -2.732) 4.732 5.890 ( 2.732 -2.732 -2.732) 4.732 6.951 ( 0.394 -0.394 -0.394) 0.682 6.951 ( 0.394 -0.394 -0.394) 0.682 7.677 ( 1.872 -1.872 -1.872) 3.243 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -17.451 17.451 17.451) 30.226 1.920 ( -17.451 17.451 17.451) 30.226 3.129 ( -25.398 25.398 25.398) 43.990 5.768 ( 4.192 -4.192 -4.192) 7.261 5.768 ( 4.192 -4.192 -4.192) 7.261 5.769 ( 3.242 -3.242 -3.242) 5.615 6.933 ( 0.608 -0.608 -0.608) 1.053 6.933 ( 0.608 -0.608 -0.608) 1.053 7.590 ( 3.149 -3.149 -3.149) 5.455 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 2.518 ( -16.234 16.234 16.234) 28.119 2.518 ( -16.234 16.234 16.234) 28.119 3.934 ( -19.660 19.660 19.660) 34.053 5.595 ( 5.582 -5.582 -5.582) 9.669 5.595 ( 5.582 -5.582 -5.582) 9.669 5.678 ( 1.368 -1.368 -1.368) 2.369 6.909 ( 0.734 -0.734 -0.734) 1.271 6.909 ( 0.734 -0.734 -0.734) 1.271 7.451 ( 4.733 -4.733 -4.733) 8.198 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -13.913 13.913 13.913) 24.098 3.055 ( -13.913 13.913 13.913) 24.098 4.470 ( -10.121 10.121 10.121) 17.531 5.380 ( 6.425 -6.425 -6.425) 11.129 5.380 ( 6.425 -6.425 -6.425) 11.129 5.725 ( -4.707 4.707 4.707) 8.152 6.884 ( 0.677 -0.677 -0.677) 1.173 6.884 ( 0.677 -0.677 -0.677) 1.173 7.254 ( 6.413 -6.413 -6.413) 11.107 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-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| 3.473 ( -9.175 9.175 9.175) 15.892 3.473 ( -9.175 9.175 9.175) 15.892 4.668 ( -2.185 2.185 2.185) 3.785 5.163 ( 5.305 -5.305 -5.305) 9.189 5.163 ( 5.305 -5.305 -5.305) 9.189 5.988 ( -8.744 8.744 8.744) 15.145 6.864 ( 0.409 -0.409 -0.409) 0.709 6.864 ( 0.409 -0.409 -0.409) 0.709 7.009 ( 6.993 -6.993 -6.993) 12.112 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.647 ( -0.000 0.000 0.000) 0.000 3.647 ( -0.000 0.000 0.000) 0.000 4.697 ( -0.000 0.000 0.000) 0.000 5.057 ( -0.000 0.000 0.000) 0.000 5.057 ( -0.000 0.000 0.000) 0.000 6.189 ( 0.000 -0.000 -0.000) 0.000 6.848 ( -0.000 0.000 0.000) 0.000 6.856 ( -0.000 0.000 0.000) 0.000 6.856 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -0.000 29.159) 29.159 0.698 ( 0.000 -0.000 29.159) 29.159 1.328 ( 0.000 -0.000 55.641) 55.641 5.883 ( -0.000 0.000 -8.881) 8.881 5.973 ( -0.000 0.000 -1.090) 1.090 5.973 ( -0.000 0.000 -1.090) 1.090 6.966 ( 0.000 -0.000 0.144) 0.144 6.966 ( 0.000 -0.000 0.144) 0.144 7.732 ( -0.000 0.000 -0.696) 0.696 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -10.657 10.657 24.955) 29.153 1.202 ( -12.415 12.415 24.949) 30.507 2.132 ( -13.030 13.030 49.002) 52.352 5.751 ( 0.054 -0.054 -13.130) 13.130 5.936 ( 1.704 -1.704 -1.815) 3.017 5.955 ( 0.695 -0.695 -1.399) 1.710 6.956 ( 0.807 -0.807 -0.083) 1.144 6.963 ( 0.390 -0.390 0.183) 0.581 7.702 ( 1.519 -1.519 -1.108) 2.417 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -14.029 14.029 20.865) 28.792 1.806 ( -14.789 14.789 22.179) 30.485 3.017 ( -16.413 16.413 40.408) 46.600 5.579 ( -0.556 0.556 -16.797) 16.815 5.849 ( 3.471 -3.471 -2.651) 5.579 5.901 ( 2.852 -2.852 -0.610) 4.079 6.929 ( 0.838 -0.838 -0.994) 1.546 6.951 ( 0.789 -0.789 0.084) 1.119 7.634 ( 2.890 -2.890 -1.811) 4.470 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -14.997 14.997 17.614) 27.570 2.406 ( -14.746 14.746 20.176) 29.017 3.817 ( -14.874 14.874 30.963) 37.432 5.393 ( -1.703 1.703 -18.560) 18.716 5.709 ( 5.313 -5.313 -3.629) 8.345 5.816 ( 4.225 -4.225 1.204) 6.095 6.895 ( 0.500 -0.500 -2.107) 2.222 6.929 ( 1.056 -1.056 -0.086) 1.495 7.520 ( 4.565 -4.565 -2.705) 7.000 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -14.427 14.427 14.582) 25.078 2.962 ( -13.202 13.202 17.636) 25.683 4.384 ( -8.643 8.643 14.824) 19.214 5.249 ( -2.837 2.837 -13.482) 14.066 5.515 ( 6.922 -6.922 -4.716) 10.866 5.768 ( 1.605 -1.605 5.000) 5.492 6.859 ( -0.036 0.036 -2.938) 2.939 6.902 ( 1.080 -1.080 -0.187) 1.539 7.353 ( 6.512 -6.512 -3.581) 9.881 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( -11.792 11.792 11.255) 20.119 3.418 ( -9.368 9.368 13.016) 18.573 4.543 ( -3.548 3.548 -8.092) 9.521 5.203 ( 1.264 -1.264 0.549) 1.870 5.282 ( 7.307 -7.307 -5.566) 11.737 5.911 ( -6.079 6.079 9.048) 12.481 6.831 ( -0.648 0.648 -2.965) 3.104 6.876 ( 0.837 -0.837 -0.125) 1.190 7.135 ( 8.054 -8.054 -3.671) 11.967 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.628 ( -4.839 4.839 6.493) 9.433 3.649 ( -1.160 1.160 2.163) 2.715 4.504 ( -6.069 6.069 -12.868) 15.467 5.075 ( 3.879 -3.879 -4.904) 7.359 5.197 ( 3.510 -3.510 9.139) 10.400 6.145 ( -4.322 4.322 2.875) 6.754 6.825 ( -1.010 1.010 -1.304) 1.934 6.861 ( 0.391 -0.391 0.088) 0.560 6.932 ( 5.375 -5.375 0.170) 7.603 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.513 ( 6.835 -6.835 -11.126) 14.738 3.640 ( 7.038 -7.038 -0.573) 9.970 4.551 ( -6.283 6.283 -6.742) 11.154 5.037 ( -4.246 4.246 -1.558) 6.203 5.266 ( 1.524 -1.524 11.980) 12.173 6.078 ( 6.372 -6.372 -7.221) 11.547 6.822 ( -1.241 1.241 -2.275) 2.874 6.861 ( -0.118 0.118 0.346) 0.384 6.989 ( -3.659 3.659 9.261) 10.609 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( 11.003 -11.003 -16.330) 22.556 3.325 ( 15.252 -15.252 -5.767) 22.327 4.551 ( 2.670 -2.670 -4.996) 6.262 5.199 ( -8.708 8.708 0.669) 12.333 5.368 ( -0.754 0.754 4.869) 4.984 5.835 ( 6.150 -6.150 -1.851) 8.892 6.840 ( -2.257 2.257 -2.121) 3.832 6.874 ( -0.532 0.532 0.515) 0.912 7.212 ( -5.050 5.050 8.911) 11.420 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 13.901 -13.901 -17.004) 25.992 2.833 ( 19.027 -19.027 -7.917) 28.048 4.225 ( 17.931 -17.931 -9.159) 26.961 5.422 ( -8.890 8.890 0.969) 12.610 5.430 ( -5.421 5.421 -3.629) 8.482 5.810 ( 1.179 -1.179 8.832) 8.988 6.873 ( -2.274 2.274 -1.389) 3.503 6.896 ( -0.744 0.744 0.506) 1.168 7.413 ( -4.225 4.225 6.382) 8.743 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 16.325 -16.325 -15.293) 27.692 2.264 ( 21.027 -21.027 -8.025) 30.800 3.551 ( 27.450 -27.450 -11.709) 40.547 5.554 ( -7.906 7.906 -3.088) 11.599 5.627 ( -7.520 7.520 0.707) 10.659 5.905 ( 0.241 -0.241 8.395) 8.402 6.910 ( -1.814 1.814 -0.603) 2.636 6.919 ( -0.753 0.753 0.337) 1.117 7.560 ( -3.108 3.108 3.913) 5.884 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 18.554 -18.554 -10.900) 28.413 1.667 ( 22.317 -22.317 -5.990) 32.124 2.702 ( 33.198 -33.198 -9.593) 47.919 5.708 ( -7.361 7.361 -1.815) 10.568 5.789 ( -5.647 5.647 0.371) 7.995 5.978 ( 0.309 -0.309 4.679) 4.700 6.938 ( -0.641 0.641 0.121) 0.915 6.942 ( -1.117 1.117 -0.027) 1.579 7.655 ( -2.151 2.151 1.815) 3.542 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 20.384 -20.384 0.000) 28.827 1.090 ( 23.085 -23.085 0.000) 32.647 1.805 ( 36.930 -36.930 0.000) 52.228 5.850 ( -5.534 5.534 0.000) 7.827 5.901 ( -3.667 3.667 0.000) 5.186 5.997 ( 0.388 -0.388 0.000) 0.548 6.952 ( -0.485 0.485 0.000) 0.687 6.960 ( -0.414 0.414 0.000) 0.586 7.707 ( -1.409 1.409 0.000) 1.992 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 -0.000 27.087) 27.087 1.363 ( 0.000 -0.000 27.087) 27.087 2.603 ( 0.000 -0.000 52.299) 52.299 5.573 ( -0.000 0.000 -17.364) 17.364 5.929 ( -0.000 0.000 -2.831) 2.831 5.929 ( -0.000 0.000 -2.831) 2.831 6.972 ( 0.000 -0.000 0.394) 0.394 6.972 ( 0.000 -0.000 0.394) 0.394 7.708 ( -0.000 0.000 -1.354) 1.354 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -6.918 6.918 24.359) 26.250 1.787 ( -9.062 9.062 24.201) 27.384 3.281 ( -6.378 6.378 47.408) 48.258 5.348 ( -0.249 0.249 -20.767) 20.770 5.870 ( 1.613 -1.613 -3.933) 4.547 5.896 ( -0.336 0.336 -3.649) 3.679 6.957 ( 1.537 -1.537 0.229) 2.186 6.971 ( 0.552 -0.552 0.444) 0.898 7.670 ( 1.671 -1.671 -1.779) 2.958 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -10.461 10.461 20.810) 25.533 2.316 ( -12.732 12.732 20.804) 27.514 3.965 ( -7.635 7.635 38.087) 39.588 5.113 ( -1.715 1.715 -21.669) 21.804 5.759 ( 3.324 -3.324 -5.100) 6.935 5.856 ( 0.240 -0.240 -3.063) 3.082 6.909 ( 2.191 -2.191 -0.609) 3.157 6.956 ( 1.067 -1.067 0.336) 1.545 7.587 ( 3.321 -3.321 -2.356) 5.255 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -11.860 11.860 17.448) 24.202 2.853 ( -13.285 13.285 17.495) 25.672 4.415 ( -2.361 2.361 9.834) 10.385 5.011 ( -6.347 6.347 -4.624) 10.097 5.592 ( 5.147 -5.147 -6.330) 9.646 5.829 ( 0.017 -0.017 0.245) 0.246 6.847 ( 1.805 -1.805 -1.735) 3.087 6.930 ( 1.330 -1.330 0.187) 1.890 7.456 ( 5.167 -5.167 -3.012) 7.904 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( -11.415 11.415 14.318) 21.579 3.330 ( -11.202 11.202 13.294) 20.681 4.344 ( -0.666 0.666 -17.612) 17.637 5.228 ( -3.581 3.581 10.659) 11.802 5.370 ( 6.632 -6.632 -7.527) 12.026 5.904 ( -3.412 3.412 6.789) 8.330 6.793 ( 0.545 -0.545 -2.182) 2.314 6.901 ( 1.242 -1.242 0.117) 1.761 7.274 ( 6.910 -6.910 -3.321) 10.322 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.577 ( -8.108 8.108 11.037) 15.915 3.628 ( -3.442 3.442 2.826) 5.629 4.188 ( -5.818 5.818 -16.057) 18.042 5.119 ( 6.218 -6.218 -8.167) 12.002 5.365 ( 1.030 -1.030 9.735) 9.844 6.094 ( -3.895 3.895 5.645) 7.887 6.782 ( -1.174 1.174 -0.943) 1.909 6.877 ( 0.849 -0.849 0.175) 1.214 7.074 ( 6.664 -6.664 -1.403) 9.528 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 5.088 -5.088 -12.979) 14.840 3.774 ( 1.348 -1.348 5.850) 6.153 4.286 ( -9.838 9.838 -3.944) 14.461 4.940 ( 0.180 -0.180 -6.239) 6.244 5.452 ( 1.843 -1.843 11.168) 11.468 6.121 ( 3.168 -3.168 -3.526) 5.702 6.777 ( 0.183 -0.183 -3.339) 3.349 6.867 ( 0.297 -0.297 0.308) 0.521 7.031 ( -1.239 1.239 7.174) 7.385 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 8.669 -8.669 -15.234) 19.554 3.624 ( 13.008 -13.008 -0.757) 18.412 4.459 ( -6.346 6.346 -1.508) 9.101 4.994 ( -7.885 7.885 -1.899) 11.312 5.500 ( 5.112 -5.112 6.664) 9.832 5.939 ( 5.265 -5.265 -3.273) 8.134 6.753 ( -1.927 1.927 -3.319) 4.294 6.870 ( -0.231 0.231 0.407) 0.523 7.206 ( -4.301 4.301 8.138) 10.160 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 11.979 -11.979 -12.741) 21.198 3.213 ( 18.603 -18.603 -3.504) 26.541 4.470 ( 6.236 -6.236 -1.923) 9.027 5.204 ( -9.958 9.958 -0.083) 14.083 5.358 ( 4.393 -4.393 -3.066) 6.928 5.906 ( 0.002 -0.002 4.986) 4.986 6.783 ( -3.199 3.199 -2.290) 5.071 6.885 ( -0.588 0.588 0.381) 0.915 7.389 ( -4.084 4.084 5.549) 8.009 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 15.118 -15.118 -7.721) 22.731 2.700 ( 21.153 -21.153 -3.016) 30.067 4.075 ( 22.897 -22.897 -3.272) 32.546 5.354 ( -5.692 5.692 -1.939) 8.280 5.434 ( -9.231 9.231 0.175) 13.055 5.974 ( -0.559 0.559 3.938) 4.017 6.840 ( -3.132 3.132 -0.993) 4.540 6.905 ( -0.724 0.724 0.215) 1.046 7.525 ( -3.351 3.351 2.605) 5.407 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 17.662 -17.662 0.000) 24.978 2.165 ( 22.384 -22.384 0.000) 31.656 3.411 ( 30.385 -30.385 0.000) 42.970 5.514 ( -7.974 7.974 0.000) 11.277 5.634 ( -7.608 7.608 0.000) 10.759 6.007 ( -0.135 0.135 0.000) 0.190 6.900 ( -2.306 2.306 0.000) 3.261 6.923 ( -0.705 0.705 0.000) 0.997 7.610 ( -2.672 2.672 0.000) 3.778 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 0.000 -0.000 24.118) 24.118 1.967 ( 0.000 -0.000 24.118) 24.118 3.772 ( 0.000 -0.000 46.407) 46.407 5.080 ( -0.000 0.000 -23.801) 23.801 5.835 ( -0.000 0.000 -5.212) 5.212 5.835 ( -0.000 0.000 -5.212) 5.212 6.984 ( 0.000 -0.000 0.641) 0.641 6.984 ( 0.000 -0.000 0.641) 0.641 7.665 ( -0.000 0.000 -2.433) 2.433 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( -5.091 5.091 21.716) 22.878 2.327 ( -7.034 7.034 21.482) 23.674 4.305 ( -1.765 1.765 34.784) 34.874 4.819 ( -1.627 1.627 -19.280) 19.417 5.748 ( 1.558 -1.558 -6.407) 6.775 5.783 ( -1.285 1.285 -5.863) 6.138 6.966 ( 2.114 -2.114 0.473) 3.027 6.984 ( 0.712 -0.712 0.621) 1.183 7.613 ( 1.580 -1.580 -3.188) 3.893 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -8.238 8.238 18.656) 21.995 2.773 ( -10.596 10.596 17.771) 23.246 4.363 ( 0.774 -0.774 -19.252) 19.283 4.984 ( -4.745 4.745 25.280) 26.155 5.609 ( 3.295 -3.295 -7.508) 8.837 5.771 ( -2.891 2.891 -3.446) 5.347 6.901 ( 3.335 -3.335 -0.099) 4.718 6.966 ( 1.296 -1.296 0.471) 1.892 7.515 ( 3.202 -3.202 -3.925) 5.993 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( -9.695 9.695 15.628) 20.790 3.218 ( -11.104 11.104 13.200) 20.515 4.085 ( -0.331 0.331 -24.409) 24.413 5.325 ( -1.744 1.744 16.226) 16.413 5.415 ( 5.196 -5.196 -8.499) 11.235 5.877 ( -5.200 5.200 6.071) 9.536 6.819 ( 2.968 -2.968 -0.575) 4.237 6.937 ( 1.518 -1.518 0.316) 2.170 7.370 ( 4.886 -4.886 -4.420) 8.203 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.512 ( -9.273 9.273 12.862) 18.368 3.545 ( -5.628 5.628 1.365) 8.075 3.867 ( -5.089 5.089 -16.066) 17.604 5.169 ( 6.624 -6.624 -9.257) 13.170 5.477 ( -0.542 0.542 8.177) 8.213 6.094 ( -3.355 3.355 9.001) 10.175 6.768 ( 0.772 -0.772 0.048) 1.093 6.906 ( 1.320 -1.320 0.238) 1.882 7.192 ( 5.605 -5.605 -3.617) 8.713 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( 2.205 -2.205 -15.863) 16.166 3.827 ( -4.949 4.949 9.917) 12.138 4.025 ( -10.338 10.338 0.553) 14.630 4.910 ( 5.048 -5.048 -9.059) 11.534 5.587 ( -0.679 0.679 8.472) 8.527 6.171 ( 2.528 -2.528 1.432) 3.852 6.756 ( 0.949 -0.949 -1.966) 2.380 6.883 ( 0.815 -0.815 0.236) 1.176 7.086 ( 0.840 -0.840 2.418) 2.695 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 5.043 -5.043 -12.925) 14.762 3.895 ( 7.559 -7.559 4.066) 11.437 4.263 ( -9.092 9.092 0.402) 12.864 4.802 ( -4.291 4.291 -4.893) 7.795 5.690 ( 1.732 -1.732 8.577) 8.920 6.029 ( 6.779 -6.779 -3.844) 10.328 6.690 ( 0.336 -0.336 -3.453) 3.486 6.874 ( 0.207 -0.207 0.242) 0.380 7.191 ( -3.875 3.875 5.395) 7.690 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 8.624 -8.624 -7.062) 14.094 3.609 ( 16.549 -16.549 -0.353) 23.407 4.448 ( -5.681 5.681 0.056) 8.035 4.959 ( -10.070 10.070 -0.829) 14.265 5.568 ( 12.786 -12.786 0.372) 18.086 5.931 ( -0.724 0.724 1.123) 1.520 6.687 ( -2.528 2.528 -1.761) 3.986 6.878 ( -0.305 0.305 0.173) 0.465 7.342 ( -4.282 4.282 3.061) 6.785 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 12.281 -12.281 0.000) 17.368 3.170 ( 19.829 -19.829 0.000) 28.043 4.449 ( 7.998 -7.998 0.000) 11.310 5.202 ( -10.381 10.381 0.000) 14.681 5.313 ( 5.213 -5.213 0.000) 7.373 5.974 ( -1.293 1.293 0.000) 1.828 6.752 ( -3.561 3.561 0.000) 5.037 6.890 ( -0.611 0.611 0.000) 0.864 7.456 ( -3.829 3.829 0.000) 5.416 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.000 -0.000 20.537) 20.537 2.494 ( 0.000 -0.000 20.537) 20.537 4.383 ( -0.000 0.000 -22.193) 22.193 4.869 ( 0.000 -0.000 33.995) 33.995 5.684 ( -0.000 0.000 -7.426) 7.426 5.684 ( -0.000 0.000 -7.426) 7.426 7.000 ( 0.000 -0.000 0.674) 0.674 7.000 ( 0.000 -0.000 0.674) 0.674 7.586 ( -0.000 0.000 -4.413) 4.413 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( -4.093 4.093 18.097) 19.001 2.790 ( -5.480 5.480 17.684) 19.307 4.074 ( -0.196 0.196 -27.587) 27.588 5.289 ( 0.283 -0.283 31.115) 31.117 5.574 ( 1.603 -1.603 -8.134) 8.444 5.641 ( -3.750 3.750 -4.102) 6.705 6.977 ( 2.483 -2.483 0.446) 3.540 6.998 ( 0.819 -0.819 0.556) 1.285 7.512 ( 1.292 -1.292 -5.592) 5.883 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( -6.972 6.972 15.144) 18.071 3.141 ( -8.230 8.230 13.110) 17.531 3.769 ( -0.971 0.971 -25.737) 25.774 5.416 ( 3.489 -3.489 -8.511) 9.838 5.461 ( 0.360 -0.360 4.434) 4.463 5.865 ( -5.424 5.424 18.122) 19.679 6.902 ( 3.860 -3.860 0.064) 5.459 6.976 ( 1.425 -1.425 0.385) 2.052 7.395 ( 2.595 -2.595 -6.390) 7.369 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( -4.034 4.034 -6.337) 8.527 3.448 ( -8.584 8.584 12.119) 17.153 3.587 ( -6.425 6.425 -7.196) 11.591 5.209 ( 5.614 -5.614 -8.470) 11.609 5.507 ( -2.188 2.188 1.377) 3.386 6.171 ( -2.006 2.006 15.960) 16.210 6.818 ( 2.932 -2.932 0.480) 4.175 6.943 ( 1.601 -1.601 0.245) 2.278 7.244 ( 3.624 -3.624 -6.245) 8.079 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( -0.501 0.501 -14.750) 14.767 3.778 ( -8.436 8.436 9.138) 15.028 3.815 ( -9.376 9.376 2.971) 13.589 4.959 ( 7.182 -7.182 -7.760) 12.782 5.604 ( -3.664 3.664 3.098) 6.038 6.288 ( 3.523 -3.523 6.540) 8.221 6.783 ( 1.845 -1.845 0.808) 2.731 6.911 ( 1.330 -1.330 0.162) 1.889 7.114 ( 1.447 -1.447 -2.681) 3.372 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 1.346 -1.346 -7.797) 8.026 4.018 ( -2.883 2.883 5.233) 6.634 4.055 ( -9.123 9.123 0.925) 12.935 4.728 ( 4.077 -4.077 -5.137) 7.722 5.736 ( -3.651 3.651 3.560) 6.272 6.187 ( 7.840 -7.840 0.277) 11.091 6.702 ( 3.442 -3.442 -1.755) 5.174 6.887 ( 0.776 -0.776 0.100) 1.101 7.147 ( -3.455 3.455 1.780) 5.200 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 4.662 -4.662 0.000) 6.593 3.947 ( 10.831 -10.831 0.000) 15.317 4.270 ( -8.665 8.665 0.000) 12.254 4.739 ( -6.931 6.931 0.000) 9.802 5.814 ( 1.831 -1.831 0.000) 2.590 5.965 ( 7.889 -7.889 0.000) 11.156 6.643 ( 0.174 -0.174 0.000) 0.246 6.877 ( 0.169 -0.169 0.000) 0.240 7.258 ( -4.399 4.399 0.000) 6.221 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 0.000 -0.000 16.057) 16.057 2.928 ( 0.000 -0.000 16.057) 16.057 3.744 ( -0.000 0.000 -27.105) 27.105 5.496 ( -0.000 0.000 -8.183) 8.183 5.496 ( -0.000 0.000 -8.183) 8.183 5.698 ( 0.000 -0.000 32.454) 32.454 7.014 ( 0.000 -0.000 0.479) 0.479 7.014 ( 0.000 -0.000 0.479) 0.479 7.448 ( -0.000 0.000 -7.524) 7.524 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( -3.613 3.613 12.999) 13.967 3.147 ( -3.855 3.855 12.045) 13.221 3.454 ( -0.968 0.968 -23.108) 23.149 5.382 ( 1.766 -1.766 -7.626) 8.025 5.418 ( -1.225 1.225 -6.247) 6.483 6.074 ( -1.325 1.325 27.047) 27.111 6.984 ( 2.771 -2.771 0.077) 3.920 7.009 ( 0.870 -0.870 0.333) 1.274 7.342 ( 0.632 -0.632 -8.963) 9.007 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( -1.156 1.156 -14.838) 14.928 3.396 ( -6.504 6.504 9.301) 13.081 3.421 ( -6.768 6.768 5.069) 10.831 5.233 ( 3.899 -3.899 -6.333) 8.397 5.418 ( -3.606 3.606 -3.264) 6.055 6.371 ( 0.344 -0.344 20.157) 20.163 6.899 ( 3.597 -3.597 -0.548) 5.116 6.983 ( 1.475 -1.475 0.193) 2.094 7.213 ( 1.282 -1.282 -8.767) 8.953 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( -1.572 1.572 -8.749) 9.027 3.646 ( -7.885 7.885 2.624) 11.455 3.659 ( -8.464 8.464 5.073) 13.001 5.051 ( 6.293 -6.293 -3.995) 9.756 5.506 ( -5.372 5.372 -0.427) 7.609 6.482 ( 5.167 -5.167 8.223) 11.000 6.845 ( 1.487 -1.487 1.733) 2.724 6.947 ( 1.622 -1.622 0.086) 2.295 7.091 ( 1.034 -1.034 -5.626) 5.813 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -0.964 0.964 0.000) 1.363 3.853 ( -8.551 8.551 0.000) 12.093 3.897 ( -8.629 8.629 0.000) 12.203 4.855 ( 7.864 -7.864 0.000) 11.121 5.639 ( -5.568 5.568 0.000) 7.875 6.370 ( 7.019 -7.019 0.000) 9.927 6.793 ( 4.182 -4.182 0.000) 5.915 6.913 ( 1.326 -1.326 0.000) 1.875 7.080 ( -2.448 2.448 0.000) 3.462 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( -0.000 0.000 -17.866) 17.866 3.234 ( 0.000 -0.000 9.495) 9.495 3.234 ( 0.000 -0.000 9.495) 9.495 5.323 ( -0.000 0.000 -5.904) 5.904 5.323 ( -0.000 0.000 -5.904) 5.904 6.372 ( 0.000 -0.000 24.803) 24.803 7.022 ( 0.000 -0.000 0.221) 0.221 7.022 ( 0.000 -0.000 0.221) 0.221 7.222 ( -0.000 0.000 -11.904) 11.904 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( -0.598 0.598 -9.456) 9.494 3.362 ( -3.491 3.491 5.026) 7.045 3.363 ( -3.488 3.488 4.578) 6.730 5.245 ( 1.964 -1.964 -3.361) 4.360 5.300 ( -2.639 2.639 -2.945) 4.754 6.631 ( 1.077 -1.077 19.910) 19.968 6.959 ( 3.577 -3.577 -4.643) 6.867 7.014 ( 0.886 -0.886 0.103) 1.257 7.104 ( -1.327 1.327 -8.907) 9.102 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -1.363 1.363 0.000) 1.928 3.500 ( -5.922 5.922 0.000) 8.375 3.511 ( -6.483 6.483 0.000) 9.168 5.152 ( 4.176 -4.176 0.000) 5.905 5.375 ( -4.882 4.882 0.000) 6.905 6.690 ( 6.488 -6.488 0.000) 9.175 6.861 ( -0.488 0.488 0.000) 0.690 6.986 ( 1.485 -1.485 0.000) 2.100 7.064 ( 0.275 -0.275 0.000) 0.389 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 0.000 -0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 -0.000 0.000) 0.000 5.248 ( 0.000 -0.000 0.000) 0.000 6.843 ( -0.000 0.000 -0.000) 0.000 6.904 ( 0.000 -0.000 0.000) 0.000 7.025 ( 0.000 -0.000 0.000) 0.000 7.025 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 0.000 12.459 23.718) 26.791 1.644 ( 0.000 20.272 23.657) 31.155 2.820 ( 0.000 18.103 45.807) 49.255 5.568 ( -0.000 -0.466 -16.721) 16.727 5.849 ( -0.000 -6.841 -2.329) 7.227 5.971 ( 0.000 2.640 -2.541) 3.664 6.945 ( -0.000 -1.815 -0.411) 1.861 6.955 ( -0.000 -1.351 0.313) 1.387 7.673 ( -0.000 -2.500 -1.531) 2.932 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -8.683 12.820 20.329) 25.554 2.189 ( -4.517 21.383 21.672) 30.778 3.572 ( -5.374 17.914 38.411) 42.722 5.359 ( -0.907 0.595 -19.299) 19.330 5.725 ( -0.458 -9.985 -2.452) 10.292 5.948 ( 3.516 2.409 -2.895) 5.152 6.904 ( 0.238 -2.550 -1.552) 2.995 6.941 ( 0.178 -1.811 0.517) 1.892 7.605 ( 2.103 -3.382 -2.162) 4.532 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -13.467 11.637 16.818) 24.487 2.744 ( -6.074 20.536 19.456) 28.933 4.212 ( -5.277 12.501 25.408) 28.804 5.177 ( -2.614 3.777 -17.249) 17.850 5.572 ( -0.088 -11.704 -1.956) 11.866 5.886 ( 5.497 1.594 -1.858) 6.018 6.849 ( -0.612 -2.625 -2.716) 3.826 6.921 ( 0.623 -1.889 0.515) 2.055 7.490 ( 4.547 -4.469 -2.921) 7.013 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -15.678 9.534 13.417) 22.731 3.253 ( -5.233 17.773 16.292) 24.672 4.475 ( -1.779 2.251 -3.277) 4.355 5.150 ( -3.340 1.608 -2.711) 4.592 5.434 ( 2.807 -4.518 -0.209) 5.323 5.855 ( 1.519 2.137 3.030) 4.007 6.799 ( -1.773 -1.983 -3.213) 4.171 6.897 ( 0.886 -1.568 0.512) 1.872 7.323 ( 7.140 -5.588 -3.570) 9.744 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( -14.712 6.514 9.888) 18.885 3.628 ( -1.007 10.715 9.752) 14.523 4.373 ( -3.470 0.989 -16.172) 16.569 5.086 ( -1.575 -10.574 -1.370) 10.778 5.389 ( 9.535 3.803 2.665) 10.606 6.008 ( -5.894 5.323 7.231) 10.740 6.778 ( -2.732 -0.430 -1.960) 3.390 6.878 ( 0.904 -0.900 0.631) 1.423 7.117 ( 8.752 -5.723 -3.123) 10.914 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.625 ( -1.704 0.000 -1.704) 2.409 3.712 ( 1.913 -0.000 1.913) 2.706 4.296 ( -10.392 -0.000 -10.392) 14.696 5.008 ( -1.502 0.000 -1.502) 2.124 5.365 ( 7.391 0.000 7.391) 10.453 6.144 ( -0.985 -0.000 -0.985) 1.394 6.798 ( -1.611 0.000 -1.611) 2.278 6.871 ( 0.826 0.000 0.826) 1.168 6.979 ( 3.518 -0.000 3.518) 4.976 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 0.000 7.948 22.131) 23.515 2.189 ( 0.000 17.124 22.354) 28.159 3.873 ( 0.000 8.441 42.253) 43.087 5.093 ( -0.000 1.166 -22.748) 22.778 5.773 ( -0.000 -5.438 -4.226) 6.887 5.879 ( -0.000 3.251 -5.307) 6.223 6.936 ( -0.000 -3.659 -0.258) 3.668 6.971 ( -0.000 -1.198 0.866) 1.478 7.629 ( -0.000 -2.831 -2.376) 3.695 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( -7.600 8.285 18.630) 21.759 2.679 ( -3.206 19.695 19.738) 28.067 4.376 ( -0.874 3.728 20.750) 21.100 4.906 ( -2.306 6.081 -10.573) 12.413 5.649 ( 0.563 -6.886 -3.963) 7.965 5.846 ( 0.792 3.389 -5.463) 6.477 6.873 ( 0.429 -4.960 -1.074) 5.093 6.961 ( 0.945 -1.477 1.026) 2.032 7.545 ( 2.084 -3.902 -3.106) 5.405 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( -12.751 7.075 14.903) 20.851 3.171 ( -3.900 19.469 16.572) 25.863 4.343 ( 0.328 -0.717 -17.994) 18.012 5.120 ( -3.801 4.887 14.414) 15.688 5.513 ( 4.270 -3.717 -2.391) 6.145 5.841 ( -1.962 2.867 -0.664) 3.537 6.795 ( -0.259 -4.658 -1.740) 4.979 6.939 ( 1.726 -1.345 1.018) 2.413 7.413 ( 4.407 -5.083 -3.812) 7.732 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( -15.500 4.847 11.215) 19.736 3.585 ( -1.402 15.132 11.156) 18.852 4.103 ( -1.672 1.584 -21.339) 21.463 5.184 ( -0.192 -9.952 -1.415) 10.054 5.471 ( 7.329 5.472 4.321) 10.116 5.978 ( -5.652 3.653 7.647) 10.186 6.744 ( -1.814 -2.323 -1.199) 3.181 6.916 ( 2.093 -0.764 1.033) 2.456 7.237 ( 6.328 -5.900 -3.886) 9.484 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( -7.797 0.608 0.153) 7.822 3.702 ( -1.713 2.344 -2.979) 4.160 4.058 ( -6.087 7.598 -3.761) 10.437 5.013 ( 3.492 -4.936 -5.161) 7.949 5.511 ( 3.833 1.341 6.872) 7.982 6.130 ( -2.044 0.156 2.960) 3.601 6.758 ( -2.263 0.194 -0.532) 2.333 6.899 ( 2.220 0.184 0.991) 2.438 7.072 ( 4.410 -3.516 -0.159) 5.642 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.360 ( 6.510 -3.886 -15.391) 17.157 3.822 ( 0.649 -4.455 5.234) 6.904 4.159 ( -13.135 -1.166 -2.692) 13.459 4.943 ( 1.792 8.314 -3.231) 9.098 5.574 ( 1.618 -2.415 9.310) 9.753 6.073 ( 4.928 -4.714 -4.066) 7.940 6.729 ( 0.136 -0.750 -3.677) 3.755 6.891 ( 1.901 1.120 0.799) 2.347 7.120 ( -2.980 3.527 6.626) 8.076 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( 10.051 -6.937 -12.595) 17.544 3.605 ( 14.492 -16.279 -0.794) 21.810 4.335 ( -17.338 0.180 -0.440) 17.344 5.046 ( -0.739 11.097 -1.428) 11.213 5.564 ( 8.482 -7.320 4.670) 12.138 5.908 ( 1.712 -3.282 -2.217) 4.314 6.712 ( -2.277 2.216 -2.493) 4.039 6.898 ( 1.536 1.884 0.732) 2.539 7.293 ( -4.194 4.814 5.550) 8.459 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 13.874 -9.942 -7.201) 18.525 3.167 ( 18.410 -20.555 -1.917) 27.661 4.455 ( 0.721 -2.539 -0.213) 2.648 5.083 ( -3.414 -5.921 -1.746) 7.054 5.449 ( 4.674 7.070 -0.240) 8.479 5.916 ( -4.226 -2.077 2.049) 5.135 6.763 ( -3.014 3.981 -0.962) 5.086 6.914 ( 1.299 2.255 0.428) 2.638 7.444 ( -3.648 4.409 2.744) 6.347 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 17.553 -12.174 -0.000) 21.362 2.671 ( 20.484 -21.982 0.000) 30.046 4.149 ( 29.302 -14.111 -0.000) 32.523 5.144 ( -18.343 -3.433 0.000) 18.662 5.567 ( -1.307 12.104 -0.000) 12.174 5.955 ( -4.269 -2.560 0.000) 4.978 6.840 ( -2.480 4.017 -0.000) 4.721 6.929 ( 1.015 2.163 -0.000) 2.389 7.547 ( -2.854 3.834 -0.000) 4.780 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 0.000 4.684 18.996) 19.565 2.685 ( 0.000 15.036 19.543) 24.658 4.373 ( -0.000 -0.824 -20.527) 20.544 4.927 ( 0.000 4.837 29.242) 29.639 5.655 ( -0.000 -2.654 -5.438) 6.051 5.726 ( -0.000 3.258 -7.365) 8.053 6.933 ( -0.000 -5.236 -0.039) 5.236 6.993 ( 0.000 -0.695 0.973) 1.195 7.554 ( -0.000 -2.698 -4.170) 4.967 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( -7.296 4.319 15.350) 17.536 3.108 ( -1.713 18.082 16.484) 24.528 4.080 ( -0.112 0.225 -25.933) 25.934 5.275 ( -1.194 -1.372 17.162) 17.258 5.563 ( 6.026 1.056 -1.787) 6.373 5.740 ( -5.853 4.325 0.791) 7.321 6.854 ( 0.363 -6.735 -0.560) 6.768 6.986 ( 1.743 -0.682 1.099) 2.170 7.451 ( 1.788 -3.803 -5.086) 6.598 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( -12.918 2.721 11.307) 17.381 3.506 ( -1.006 16.819 10.071) 19.630 3.806 ( -1.208 2.517 -21.633) 21.812 5.268 ( 1.576 -7.537 -3.805) 8.589 5.528 ( 4.737 4.280 1.189) 6.494 5.981 ( -5.653 3.937 13.861) 15.478 6.770 ( -0.431 -5.622 -0.336) 5.648 6.965 ( 2.925 -0.255 1.070) 3.125 7.304 ( 3.505 -4.868 -5.540) 8.166 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( -6.203 0.871 -5.181) 8.129 3.542 ( -9.912 1.289 -5.729) 11.521 3.910 ( -1.373 14.728 6.821) 16.289 5.068 ( 6.535 -5.694 -6.695) 10.952 5.570 ( -0.347 2.744 3.122) 4.171 6.181 ( -1.171 -1.327 8.285) 8.472 6.745 ( -1.721 -1.914 1.073) 2.789 6.940 ( 3.483 0.517 0.822) 3.616 7.143 ( 3.248 -4.296 -3.778) 6.578 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 2.668 -0.627 -13.854) 14.122 3.787 ( -18.359 -0.501 4.634) 18.941 4.099 ( 1.272 3.897 3.260) 5.238 4.877 ( 7.316 2.617 -5.415) 9.471 5.666 ( -2.929 1.059 5.418) 6.250 6.167 ( 4.298 -5.952 0.744) 7.380 6.722 ( 1.719 -2.559 -2.233) 3.807 6.914 ( 3.143 1.171 0.332) 3.371 7.113 ( -2.607 1.595 2.646) 4.042 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 5.826 -3.450 -7.354) 9.996 3.927 ( 8.154 -9.927 3.092) 13.213 4.110 ( -18.232 -2.730 -1.616) 18.506 4.883 ( 2.618 13.752 -1.470) 14.076 5.767 ( -1.048 -1.609 6.260) 6.548 5.974 ( 8.346 -8.856 -3.940) 12.791 6.656 ( 0.193 -0.060 -1.935) 1.945 6.905 ( 2.461 1.994 0.337) 3.185 7.237 ( -4.777 4.174 2.752) 6.915 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 9.888 -6.938 -0.000) 12.079 3.595 ( 16.208 -18.293 0.000) 24.440 4.332 ( -17.909 0.410 0.000) 17.913 5.028 ( -0.583 11.169 -0.000) 11.185 5.613 ( 16.226 -9.290 -0.000) 18.697 5.890 ( -5.725 -2.152 0.000) 6.116 6.679 ( -2.283 3.177 -0.000) 3.912 6.908 ( 1.942 2.378 -0.000) 3.070 7.361 ( -4.457 4.456 0.000) 6.302 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 0.000 1.927 14.746) 14.872 3.099 ( 0.000 13.541 15.274) 20.412 3.757 ( -0.000 1.068 -26.405) 26.427 5.416 ( -0.000 -5.144 -1.632) 5.397 5.527 ( -0.000 2.609 -7.774) 8.200 5.778 ( 0.000 4.941 24.498) 24.991 6.932 ( -0.000 -6.323 -0.063) 6.323 7.014 ( 0.000 -0.085 0.768) 0.773 7.425 ( -0.000 -2.133 -6.954) 7.273 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( -7.168 0.855 10.497) 12.740 3.396 ( -0.558 9.176 -2.886) 9.636 3.536 ( -0.593 9.482 -7.772) 12.275 5.305 ( 2.122 -4.456 -5.411) 7.324 5.478 ( -0.337 3.633 -5.265) 6.405 6.119 ( -1.629 1.944 22.000) 22.145 6.845 ( 0.084 -7.288 -0.174) 7.290 7.009 ( 2.382 0.214 0.776) 2.514 7.300 ( 1.107 -3.068 -7.764) 8.421 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( -0.754 2.138 -14.996) 15.166 3.395 ( -13.792 -0.880 5.180) 14.759 3.800 ( 0.101 17.721 7.588) 19.277 5.134 ( 6.739 -4.313 -5.630) 9.783 5.510 ( -3.970 3.951 -1.394) 5.772 6.332 ( 0.705 -3.339 12.800) 13.247 6.786 ( -0.907 -4.108 2.078) 4.692 6.984 ( 3.842 0.680 0.316) 3.915 7.154 ( 1.375 -3.459 -6.910) 7.849 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -0.103 1.723 -8.369) 8.545 3.617 ( -18.510 -1.892 2.527) 18.777 4.056 ( 0.944 13.911 3.949) 14.492 4.930 ( 10.014 -2.715 -3.813) 11.054 5.616 ( -6.079 3.538 0.932) 7.095 6.324 ( 3.985 -7.438 3.311) 9.064 6.779 ( 2.198 -3.668 1.291) 4.467 6.942 ( 3.492 0.766 -0.564) 3.619 7.080 ( -2.050 0.521 -1.277) 2.471 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( 2.081 -0.163 -0.000) 2.087 3.845 ( -20.679 -1.354 0.000) 20.723 4.145 ( 4.280 -0.028 -0.000) 4.281 4.804 ( 8.560 6.667 -0.000) 10.850 5.734 ( -6.250 2.082 0.000) 6.588 6.176 ( 7.627 -8.790 0.000) 11.638 6.688 ( 3.375 -3.733 0.000) 5.032 6.918 ( 3.014 1.622 -0.000) 3.423 7.150 ( -4.692 3.362 0.000) 5.772 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.200 ( -0.000 1.087 -16.011) 16.048 3.231 ( 0.000 -0.275 8.532) 8.536 3.412 ( 0.000 13.498 7.697) 15.538 5.297 ( -0.000 -2.120 -5.040) 5.468 5.359 ( -0.000 2.948 -5.697) 6.414 6.372 ( 0.000 -0.303 22.669) 22.671 6.926 ( -0.000 -6.765 -0.702) 6.801 7.028 ( 0.000 0.422 0.404) 0.584 7.222 ( -0.000 -0.818 -10.090) 10.123 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( -0.659 1.916 -9.116) 9.338 3.339 ( -7.546 -1.525 3.866) 8.615 3.669 ( 0.345 17.028 4.558) 17.630 5.192 ( 4.983 -2.455 -3.011) 6.319 5.382 ( -4.562 4.149 -2.309) 6.585 6.556 ( 1.392 -5.809 12.981) 14.290 6.850 ( -0.320 -3.742 0.846) 3.850 7.017 ( 3.112 0.537 -0.563) 3.207 7.099 ( -0.620 -1.768 -7.703) 7.928 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( -1.051 2.374 -0.000) 2.596 3.466 ( -13.977 -2.279 0.000) 14.161 3.898 ( 0.641 17.722 -0.000) 17.734 5.059 ( 8.410 -3.435 -0.000) 9.084 5.492 ( -6.546 4.630 0.000) 8.018 6.493 ( 3.377 -9.297 0.000) 9.892 6.857 ( 1.174 -1.412 0.000) 1.837 6.961 ( 2.046 -0.731 -0.000) 2.172 7.048 ( -0.202 -0.261 0.000) 0.330 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 0.000 1.329 0.000) 1.329 3.336 ( -0.000 -1.253 0.000) 1.253 3.518 ( 0.000 13.332 0.000) 13.332 5.231 ( -0.000 -1.346 0.000) 1.346 5.288 ( 0.000 3.179 0.000) 3.179 6.769 ( -0.000 -9.110 -0.000) 9.110 6.850 ( 0.000 0.535 0.000) 0.535 7.033 ( 0.000 0.621 0.000) 0.621 7.042 ( -0.000 -0.428 0.000) 0.428 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 0.000 7.250 15.018) 16.676 3.125 ( 0.000 20.662 17.854) 27.307 4.349 ( -0.000 -1.039 -18.543) 18.572 5.074 ( 0.000 5.920 16.592) 17.616 5.564 ( -0.000 -4.016 2.892) 4.949 5.816 ( -0.000 3.865 -7.135) 8.115 6.790 ( -0.000 -6.003 -1.673) 6.232 6.963 ( -0.000 -1.925 1.739) 2.594 7.467 ( -0.000 -4.386 -4.093) 5.999 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -7.210 4.866 10.880) 13.930 3.561 ( -0.575 18.934 14.623) 23.931 4.084 ( -0.296 0.206 -23.453) 23.456 5.169 ( -0.515 -8.623 2.827) 9.090 5.651 ( 7.213 6.207 6.458) 11.501 5.834 ( -6.326 3.862 3.242) 8.089 6.710 ( -0.876 -4.639 -1.407) 4.926 6.957 ( 1.044 -1.903 2.168) 3.068 7.344 ( 2.459 -4.836 -4.964) 7.353 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( -13.152 2.067 6.937) 15.012 3.756 ( 3.061 3.202 -15.714) 16.327 3.972 ( -2.498 11.137 3.447) 11.922 5.060 ( 0.749 -9.910 0.437) 9.948 5.633 ( 5.769 3.750 -1.513) 7.045 6.055 ( -3.704 3.227 9.143) 10.379 6.691 ( -2.676 -0.660 0.623) 2.826 6.948 ( 1.649 -1.274 2.482) 3.241 7.187 ( 4.229 -4.501 -4.813) 7.830 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( -5.321 0.000 -5.321) 7.525 3.557 ( -8.963 0.000 -8.963) 12.676 4.109 ( 3.080 0.000 3.080) 4.356 4.987 ( 1.060 0.000 1.060) 1.499 5.609 ( 1.732 0.000 1.732) 2.449 6.150 ( 1.959 0.000 1.959) 2.771 6.731 ( -0.749 0.000 -0.749) 1.059 6.948 ( 2.261 0.000 2.261) 3.197 7.083 ( 0.329 -0.000 0.329) 0.465 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 0.000 2.664 11.212) 11.524 3.494 ( 0.000 18.232 11.743) 21.686 3.792 ( -0.000 1.934 -22.686) 22.768 5.279 ( -0.000 -6.819 -0.093) 6.819 5.615 ( -0.000 4.646 -7.574) 8.886 5.888 ( 0.000 4.243 20.114) 20.557 6.763 ( -0.000 -6.893 -0.610) 6.920 7.005 ( 0.000 -0.851 1.697) 1.898 7.346 ( -0.000 -4.294 -6.269) 7.598 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -7.480 0.252 6.872) 10.160 3.501 ( 0.018 2.855 -20.731) 20.927 3.893 ( -0.284 15.923 10.060) 18.837 5.175 ( 2.287 -6.777 -1.358) 7.281 5.575 ( 0.495 4.226 -5.746) 7.150 6.147 ( -1.099 0.523 14.629) 14.679 6.705 ( -1.111 -3.474 1.384) 3.901 7.007 ( 1.668 -0.574 1.927) 2.613 7.206 ( 1.575 -4.418 -6.800) 8.261 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( -0.394 2.037 -13.166) 13.329 3.365 ( -13.417 -1.468 0.994) 13.533 4.143 ( 1.521 9.038 6.250) 11.093 5.047 ( 6.065 -2.462 -1.325) 6.678 5.585 ( -3.355 1.875 -1.690) 4.199 6.240 ( 2.141 -3.102 5.616) 6.764 6.735 ( -0.605 -0.626 2.734) 2.869 6.997 ( 2.920 0.276 0.803) 3.041 7.079 ( -0.123 -2.087 -3.462) 4.044 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 2.870 0.953 -7.922) 8.480 3.564 ( -20.159 -2.548 1.159) 20.353 4.167 ( 6.612 -5.265 1.407) 8.568 4.992 ( 5.537 7.454 -0.218) 9.288 5.648 ( -6.590 -1.179 1.101) 6.784 6.183 ( 7.206 -3.633 0.846) 8.114 6.698 ( 3.168 -2.374 -1.295) 4.165 6.977 ( 3.108 1.825 0.440) 3.631 7.118 ( -5.146 2.717 1.450) 5.997 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 6.517 -1.801 -0.000) 6.761 3.800 ( -22.765 -3.445 0.000) 23.024 3.935 ( 11.274 -13.331 0.000) 17.460 5.066 ( 2.439 11.537 -0.000) 11.792 5.720 ( -7.996 -3.274 0.000) 8.641 5.996 ( 14.871 -5.811 -0.000) 15.966 6.656 ( 0.547 1.566 -0.000) 1.659 6.969 ( 2.938 2.163 -0.000) 3.648 7.240 ( -5.850 4.333 0.000) 7.280 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( -0.000 -1.058 3.236) 3.405 3.248 ( -0.000 2.474 -13.561) 13.785 3.802 ( -0.000 17.797 8.270) 19.625 5.230 ( 0.000 -3.521 -2.617) 4.387 5.449 ( -0.000 4.262 -5.597) 7.035 6.338 ( -0.000 -2.827 15.627) 15.881 6.772 ( -0.000 -5.024 1.968) 5.396 7.038 ( 0.000 0.292 1.043) 1.083 7.169 ( 0.000 -3.477 -8.758) 9.423 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( -0.660 2.816 -8.753) 9.219 3.291 ( -7.510 -2.493 2.267) 8.231 4.073 ( 0.415 15.110 4.304) 15.717 5.136 ( 6.348 -2.088 -1.309) 6.810 5.474 ( -4.948 3.115 -2.318) 6.290 6.386 ( 1.381 -7.005 4.886) 8.652 6.799 ( -0.015 -1.122 6.445) 6.542 7.012 ( 1.676 -1.696 -5.644) 6.127 7.056 ( -0.123 -0.559 -1.450) 1.559 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( 0.103 2.740 -0.000) 2.742 3.399 ( -14.686 -3.239 0.000) 15.039 4.221 ( 2.140 6.893 -0.000) 7.218 5.025 ( 9.071 1.587 -0.000) 9.209 5.565 ( -7.455 1.042 0.000) 7.528 6.306 ( 3.571 -5.391 0.000) 6.466 6.783 ( 4.334 -3.919 -0.000) 5.843 6.975 ( -0.406 1.887 -0.000) 1.930 7.058 ( -1.520 0.804 0.000) 1.720 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( 0.000 2.562 0.000) 2.562 3.291 ( -0.000 -2.487 0.000) 2.487 3.906 ( 0.000 17.651 0.000) 17.651 5.193 ( -0.000 -1.638 0.000) 1.638 5.379 ( 0.000 3.996 0.000) 3.996 6.532 ( -0.000 -10.076 0.000) 10.076 6.864 ( 0.000 0.604 -0.000) 0.604 6.989 ( -0.000 -3.694 0.000) 3.694 7.051 ( 0.000 0.814 0.000) 0.814 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.172 ( -0.000 -2.219 2.148) 3.089 3.319 ( -0.000 3.394 -15.096) 15.472 4.162 ( -0.000 10.822 6.977) 12.876 5.126 ( -0.000 -5.316 2.482) 5.866 5.538 ( 0.000 2.895 -6.786) 7.378 6.267 ( -0.000 -1.794 7.416) 7.630 6.721 ( -0.000 0.625 5.267) 5.304 7.028 ( 0.000 -1.667 1.084) 1.989 7.088 ( 0.000 -2.419 -6.325) 6.772 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -4.680 0.000 -4.680) 6.618 3.244 ( -2.931 0.000 -2.931) 4.146 4.273 ( 2.299 0.000 2.299) 3.251 5.108 ( 3.419 0.000 3.419) 4.835 5.511 ( -3.959 0.000 -3.959) 5.599 6.294 ( 2.321 0.000 2.321) 3.283 6.785 ( 3.417 0.000 3.417) 4.832 6.982 ( -3.368 -0.000 -3.368) 4.763 7.056 ( 0.835 0.000 0.835) 1.181 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.43e-04 4.31e-04 3.34e-04 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 0.000 2.570 0.000) 2.570 3.227 ( -0.000 -2.544 0.000) 2.544 4.247 ( 0.000 8.924 0.000) 8.924 5.164 ( -0.000 -0.715 0.000) 0.715 5.445 ( 0.000 1.260 0.000) 1.260 6.348 ( -0.000 -4.440 0.000) 4.440 6.875 ( 0.000 0.248 -0.000) 0.248 6.905 ( -0.000 -2.476 0.000) 2.476 7.066 ( 0.000 0.375 0.000) 0.375 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24696 10.0 1448.130 1448.130 1448.130 -0.000 0.000 0.000 3/24696 20.0 1288.905 1288.905 1288.905 -0.000 0.000 0.000 3/24696 30.0 623.154 623.154 623.154 -0.000 0.000 0.000 3/24696 40.0 307.458 307.458 307.458 -0.000 0.000 0.000 3/24696 50.0 178.028 178.028 178.028 -0.000 0.000 0.000 3/24696 60.0 120.111 120.111 120.111 -0.000 0.000 0.000 3/24696 70.0 90.035 90.035 90.035 -0.000 0.000 0.000 3/24696 80.0 72.294 72.294 72.294 -0.000 0.000 0.000 3/24696 90.0 60.760 60.760 60.760 -0.000 0.000 0.000 3/24696 100.0 52.692 52.692 52.692 -0.000 0.000 0.000 3/24696 110.0 46.726 46.726 46.726 -0.000 0.000 0.000 3/24696 120.0 42.122 42.122 42.122 -0.000 0.000 0.000 3/24696 130.0 38.447 38.447 38.447 -0.000 0.000 0.000 3/24696 140.0 35.436 35.436 35.436 -0.000 0.000 0.000 3/24696 150.0 32.915 32.915 32.915 -0.000 0.000 0.000 3/24696 160.0 30.767 30.767 30.767 -0.000 0.000 0.000 3/24696 170.0 28.911 28.911 28.911 -0.000 0.000 0.000 3/24696 180.0 27.288 27.288 27.288 -0.000 0.000 0.000 3/24696 190.0 25.853 25.853 25.853 -0.000 0.000 0.000 3/24696 200.0 24.575 24.575 24.575 -0.000 0.000 0.000 3/24696 210.0 23.427 23.427 23.427 -0.000 0.000 0.000 3/24696 220.0 22.389 22.389 22.389 -0.000 0.000 0.000 3/24696 230.0 21.446 21.446 21.446 -0.000 0.000 0.000 3/24696 240.0 20.584 20.584 20.584 -0.000 0.000 0.000 3/24696 250.0 19.792 19.792 19.792 -0.000 0.000 0.000 3/24696 260.0 19.063 19.063 19.063 -0.000 0.000 0.000 3/24696 270.0 18.388 18.388 18.388 -0.000 0.000 0.000 3/24696 280.0 17.762 17.762 17.762 -0.000 0.000 0.000 3/24696 290.0 17.179 17.179 17.179 -0.000 0.000 0.000 3/24696 300.0 16.635 16.635 16.635 -0.000 0.000 0.000 3/24696 310.0 16.125 16.125 16.125 -0.000 0.000 0.000 3/24696 320.0 15.647 15.647 15.647 -0.000 0.000 0.000 3/24696 330.0 15.198 15.198 15.198 -0.000 0.000 0.000 3/24696 340.0 14.774 14.774 14.774 -0.000 0.000 0.000 3/24696 350.0 14.374 14.374 14.374 -0.000 0.000 0.000 3/24696 360.0 13.996 13.996 13.996 -0.000 0.000 0.000 3/24696 370.0 13.638 13.638 13.638 -0.000 0.000 0.000 3/24696 380.0 13.298 13.298 13.298 -0.000 0.000 0.000 3/24696 390.0 12.976 12.976 12.976 -0.000 0.000 0.000 3/24696 400.0 12.669 12.669 12.669 -0.000 0.000 0.000 3/24696 410.0 12.376 12.376 12.376 -0.000 0.000 0.000 3/24696 420.0 12.097 12.097 12.097 -0.000 0.000 0.000 3/24696 430.0 11.831 11.831 11.831 -0.000 0.000 0.000 3/24696 440.0 11.576 11.576 11.576 -0.000 0.000 0.000 3/24696 450.0 11.332 11.332 11.332 -0.000 0.000 0.000 3/24696 460.0 11.099 11.099 11.099 -0.000 0.000 0.000 3/24696 470.0 10.875 10.875 10.875 -0.000 0.000 0.000 3/24696 480.0 10.660 10.660 10.660 -0.000 0.000 0.000 3/24696 490.0 10.454 10.454 10.454 -0.000 0.000 0.000 3/24696 500.0 10.255 10.255 10.255 -0.000 0.000 0.000 3/24696 510.0 10.064 10.064 10.064 -0.000 0.000 0.000 3/24696 520.0 9.881 9.881 9.881 -0.000 0.000 0.000 3/24696 530.0 9.704 9.704 9.704 -0.000 0.000 0.000 3/24696 540.0 9.533 9.533 9.533 -0.000 0.000 0.000 3/24696 550.0 9.368 9.368 9.368 -0.000 0.000 0.000 3/24696 560.0 9.209 9.209 9.209 -0.000 0.000 0.000 3/24696 570.0 9.055 9.055 9.055 -0.000 0.000 0.000 3/24696 580.0 8.907 8.907 8.907 -0.000 0.000 0.000 3/24696 590.0 8.763 8.763 8.763 -0.000 0.000 0.000 3/24696 600.0 8.624 8.624 8.624 -0.000 0.000 0.000 3/24696 610.0 8.489 8.489 8.489 -0.000 0.000 0.000 3/24696 620.0 8.358 8.358 8.358 -0.000 0.000 0.000 3/24696 630.0 8.232 8.232 8.232 -0.000 0.000 0.000 3/24696 640.0 8.109 8.109 8.109 -0.000 0.000 0.000 3/24696 650.0 7.990 7.990 7.990 -0.000 0.000 0.000 3/24696 660.0 7.874 7.874 7.874 -0.000 0.000 0.000 3/24696 670.0 7.762 7.762 7.762 -0.000 0.000 0.000 3/24696 680.0 7.653 7.653 7.653 -0.000 0.000 0.000 3/24696 690.0 7.547 7.547 7.547 -0.000 0.000 0.000 3/24696 700.0 7.444 7.444 7.444 -0.000 0.000 0.000 3/24696 710.0 7.344 7.344 7.344 -0.000 0.000 0.000 3/24696 720.0 7.246 7.246 7.246 -0.000 0.000 0.000 3/24696 730.0 7.151 7.151 7.151 -0.000 0.000 0.000 3/24696 740.0 7.058 7.058 7.058 -0.000 0.000 0.000 3/24696 750.0 6.968 6.968 6.968 -0.000 0.000 0.000 3/24696 760.0 6.880 6.880 6.880 -0.000 0.000 0.000 3/24696 770.0 6.795 6.795 6.795 -0.000 0.000 0.000 3/24696 780.0 6.711 6.711 6.711 -0.000 0.000 0.000 3/24696 790.0 6.630 6.630 6.630 -0.000 0.000 0.000 3/24696 800.0 6.550 6.550 6.550 -0.000 0.000 0.000 3/24696 810.0 6.472 6.472 6.472 -0.000 0.000 0.000 3/24696 820.0 6.397 6.397 6.397 -0.000 0.000 0.000 3/24696 830.0 6.323 6.323 6.323 -0.000 0.000 0.000 3/24696 840.0 6.250 6.250 6.250 -0.000 0.000 0.000 3/24696 850.0 6.180 6.180 6.180 -0.000 0.000 0.000 3/24696 860.0 6.110 6.110 6.110 -0.000 0.000 0.000 3/24696 870.0 6.043 6.043 6.043 -0.000 0.000 0.000 3/24696 880.0 5.977 5.977 5.977 -0.000 0.000 0.000 3/24696 890.0 5.912 5.912 5.912 -0.000 0.000 0.000 3/24696 900.0 5.849 5.849 5.849 -0.000 0.000 0.000 3/24696 910.0 5.787 5.787 5.787 -0.000 0.000 0.000 3/24696 920.0 5.726 5.726 5.726 -0.000 0.000 0.000 3/24696 930.0 5.667 5.667 5.667 -0.000 0.000 0.000 3/24696 940.0 5.609 5.609 5.609 -0.000 0.000 0.000 3/24696 950.0 5.552 5.552 5.552 -0.000 0.000 0.000 3/24696 960.0 5.496 5.496 5.496 -0.000 0.000 0.000 3/24696 970.0 5.442 5.442 5.442 -0.000 0.000 0.000 3/24696 980.0 5.388 5.388 5.388 -0.000 0.000 0.000 3/24696 990.0 5.336 5.336 5.336 -0.000 0.000 0.000 3/24696 1000.0 5.284 5.284 5.284 -0.000 0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:28:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|