----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:29:34]------------------------- 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 3.203654134999999 3.203654134999999 b 3.203654134999999 0.000000000000000 3.203654134999999 c 3.203654134999999 3.203654134999999 0.000000000000000 Atomic positions (fractional): *1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 *2 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 *3 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.407308269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.407308269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.407308269999999 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 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 2 6 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 2 7 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 2 8 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 2 *9 Au 0.25000000000000 0.25000000000000 0.75000000000000 196.967 > 3 10 Au 0.25000000000000 0.75000000000000 0.25000000000000 196.967 > 3 11 Au 0.75000000000000 0.25000000000000 0.25000000000000 196.967 > 3 12 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.814616539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.814616539999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.814616539999998 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 In 0.25000000000000 0.00000000000000 0.00000000000000 114.818 > 2 34 In 0.75000000000000 0.00000000000000 0.00000000000000 114.818 > 2 35 In 0.25000000000000 0.50000000000000 0.00000000000000 114.818 > 2 36 In 0.75000000000000 0.50000000000000 0.00000000000000 114.818 > 2 37 In 0.25000000000000 0.00000000000000 0.50000000000000 114.818 > 2 38 In 0.75000000000000 0.00000000000000 0.50000000000000 114.818 > 2 39 In 0.25000000000000 0.50000000000000 0.50000000000000 114.818 > 2 40 In 0.75000000000000 0.50000000000000 0.50000000000000 114.818 > 2 41 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 2 42 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 2 43 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 2 44 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 2 45 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 2 46 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 2 47 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 2 48 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 2 49 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 2 50 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 2 51 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 2 52 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 2 53 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 2 54 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 2 55 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 56 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 2 57 In 0.00000000000000 0.25000000000000 0.00000000000000 114.818 > 2 58 In 0.50000000000000 0.25000000000000 0.00000000000000 114.818 > 2 59 In 0.00000000000000 0.75000000000000 0.00000000000000 114.818 > 2 60 In 0.50000000000000 0.75000000000000 0.00000000000000 114.818 > 2 61 In 0.00000000000000 0.25000000000000 0.50000000000000 114.818 > 2 62 In 0.50000000000000 0.25000000000000 0.50000000000000 114.818 > 2 63 In 0.00000000000000 0.75000000000000 0.50000000000000 114.818 > 2 64 In 0.50000000000000 0.75000000000000 0.50000000000000 114.818 > 2 *65 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 3 66 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 3 67 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 3 68 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 3 69 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 3 70 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 3 71 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 3 72 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 3 73 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 3 74 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 3 75 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 3 76 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 3 77 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 3 78 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 3 79 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 3 80 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 3 81 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 3 82 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 3 83 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 3 84 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 3 85 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 3 86 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 3 87 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 3 88 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 3 89 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 3 90 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 3 91 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 3 92 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 3 93 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 3 94 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 3 95 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 3 96 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 -------------------------- Born effective charges -------------------------- 1 Zr 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 2 In 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 3 Au -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 ---------------------------------------------------------------------------- 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): 0.028 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 1710/1710 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 85 Number of blocks in projector: 85 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (85, 82), data: False |-- (34, 34), data: True |-- (51, 48), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.203654134999999 3.203654134999999 b 3.203654134999999 0.000000000000000 3.203654134999999 c 3.203654134999999 3.203654134999999 0.000000000000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 2 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 3 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.814616539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.814616539999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.814616539999998 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 In 0.25000000000000 0.00000000000000 0.00000000000000 114.818 > 33 34 In 0.75000000000000 0.00000000000000 0.00000000000000 114.818 > 33 35 In 0.25000000000000 0.50000000000000 0.00000000000000 114.818 > 33 36 In 0.75000000000000 0.50000000000000 0.00000000000000 114.818 > 33 37 In 0.25000000000000 0.00000000000000 0.50000000000000 114.818 > 33 38 In 0.75000000000000 0.00000000000000 0.50000000000000 114.818 > 33 39 In 0.25000000000000 0.50000000000000 0.50000000000000 114.818 > 33 40 In 0.75000000000000 0.50000000000000 0.50000000000000 114.818 > 33 41 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 33 42 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 33 43 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 33 44 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 33 45 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 33 46 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 33 47 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 33 48 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 33 49 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 33 50 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 33 51 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 33 52 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 33 53 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 33 54 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 33 55 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 33 56 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 33 57 In 0.00000000000000 0.25000000000000 0.00000000000000 114.818 > 33 58 In 0.50000000000000 0.25000000000000 0.00000000000000 114.818 > 33 59 In 0.00000000000000 0.75000000000000 0.00000000000000 114.818 > 33 60 In 0.50000000000000 0.75000000000000 0.00000000000000 114.818 > 33 61 In 0.00000000000000 0.25000000000000 0.50000000000000 114.818 > 33 62 In 0.50000000000000 0.25000000000000 0.50000000000000 114.818 > 33 63 In 0.00000000000000 0.75000000000000 0.50000000000000 114.818 > 33 64 In 0.50000000000000 0.75000000000000 0.50000000000000 114.818 > 33 65 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 65 66 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 65 67 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 65 68 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 65 69 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 65 70 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 65 71 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 65 72 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 65 73 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 65 74 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 65 75 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 65 76 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 65 77 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 65 78 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 65 79 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 65 80 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 65 81 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 65 82 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 65 83 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 65 84 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 65 85 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 65 86 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 65 87 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 65 88 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 65 89 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 65 90 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 65 91 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 65 92 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 65 93 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 65 94 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 65 95 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 65 96 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 -------------------------- Born effective charges -------------------------- 1 Zr 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 2 In 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 3 Au -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 ---------------------------------------------------------------------------- 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 (yxz) -0.00000002 (yxz) -0.00000002 (yzx) 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 04:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:29:40]------------------------- 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 3.203654134999999 3.203654134999999 b 3.203654134999999 0.000000000000000 3.203654134999999 c 3.203654134999999 3.203654134999999 0.000000000000000 Atomic positions (fractional): 1 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 2 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 3 Au 0.75000000000000 0.75000000000000 0.75000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.814616539999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.814616539999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.814616539999998 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 In 0.25000000000000 0.00000000000000 0.00000000000000 114.818 > 33 34 In 0.75000000000000 0.00000000000000 0.00000000000000 114.818 > 33 35 In 0.25000000000000 0.50000000000000 0.00000000000000 114.818 > 33 36 In 0.75000000000000 0.50000000000000 0.00000000000000 114.818 > 33 37 In 0.25000000000000 0.00000000000000 0.50000000000000 114.818 > 33 38 In 0.75000000000000 0.00000000000000 0.50000000000000 114.818 > 33 39 In 0.25000000000000 0.50000000000000 0.50000000000000 114.818 > 33 40 In 0.75000000000000 0.50000000000000 0.50000000000000 114.818 > 33 41 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 33 42 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 33 43 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 33 44 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 33 45 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 33 46 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 33 47 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 33 48 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 33 49 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 33 50 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 33 51 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 33 52 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 33 53 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 33 54 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 33 55 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 33 56 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 33 57 In 0.00000000000000 0.25000000000000 0.00000000000000 114.818 > 33 58 In 0.50000000000000 0.25000000000000 0.00000000000000 114.818 > 33 59 In 0.00000000000000 0.75000000000000 0.00000000000000 114.818 > 33 60 In 0.50000000000000 0.75000000000000 0.00000000000000 114.818 > 33 61 In 0.00000000000000 0.25000000000000 0.50000000000000 114.818 > 33 62 In 0.50000000000000 0.25000000000000 0.50000000000000 114.818 > 33 63 In 0.00000000000000 0.75000000000000 0.50000000000000 114.818 > 33 64 In 0.50000000000000 0.75000000000000 0.50000000000000 114.818 > 33 65 Au 0.12500000000000 0.12500000000000 0.37500000000000 196.967 > 65 66 Au 0.62500000000000 0.12500000000000 0.37500000000000 196.967 > 65 67 Au 0.12500000000000 0.62500000000000 0.37500000000000 196.967 > 65 68 Au 0.62500000000000 0.62500000000000 0.37500000000000 196.967 > 65 69 Au 0.12500000000000 0.12500000000000 0.87500000000000 196.967 > 65 70 Au 0.62500000000000 0.12500000000000 0.87500000000000 196.967 > 65 71 Au 0.12500000000000 0.62500000000000 0.87500000000000 196.967 > 65 72 Au 0.62500000000000 0.62500000000000 0.87500000000000 196.967 > 65 73 Au 0.12500000000000 0.37500000000000 0.12500000000000 196.967 > 65 74 Au 0.62500000000000 0.37500000000000 0.12500000000000 196.967 > 65 75 Au 0.12500000000000 0.87500000000000 0.12500000000000 196.967 > 65 76 Au 0.62500000000000 0.87500000000000 0.12500000000000 196.967 > 65 77 Au 0.12500000000000 0.37500000000000 0.62500000000000 196.967 > 65 78 Au 0.62500000000000 0.37500000000000 0.62500000000000 196.967 > 65 79 Au 0.12500000000000 0.87500000000000 0.62500000000000 196.967 > 65 80 Au 0.62500000000000 0.87500000000000 0.62500000000000 196.967 > 65 81 Au 0.37500000000000 0.12500000000000 0.12500000000000 196.967 > 65 82 Au 0.87500000000000 0.12500000000000 0.12500000000000 196.967 > 65 83 Au 0.37500000000000 0.62500000000000 0.12500000000000 196.967 > 65 84 Au 0.87500000000000 0.62500000000000 0.12500000000000 196.967 > 65 85 Au 0.37500000000000 0.12500000000000 0.62500000000000 196.967 > 65 86 Au 0.87500000000000 0.12500000000000 0.62500000000000 196.967 > 65 87 Au 0.37500000000000 0.62500000000000 0.62500000000000 196.967 > 65 88 Au 0.87500000000000 0.62500000000000 0.62500000000000 196.967 > 65 89 Au 0.37500000000000 0.37500000000000 0.37500000000000 196.967 > 65 90 Au 0.87500000000000 0.37500000000000 0.37500000000000 196.967 > 65 91 Au 0.37500000000000 0.87500000000000 0.37500000000000 196.967 > 65 92 Au 0.87500000000000 0.87500000000000 0.37500000000000 196.967 > 65 93 Au 0.37500000000000 0.37500000000000 0.87500000000000 196.967 > 65 94 Au 0.87500000000000 0.37500000000000 0.87500000000000 196.967 > 65 95 Au 0.37500000000000 0.87500000000000 0.87500000000000 196.967 > 65 96 Au 0.87500000000000 0.87500000000000 0.87500000000000 196.967 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 0.0000000 0.0000000 0.0000000 26.5515100 -------------------------- Born effective charges -------------------------- 1 Zr 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 0.0000000 0.0000000 0.0000000 2.5916899 2 In 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 0.0000000 0.0000000 0.0000000 0.5905466 3 Au -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 0.0000000 0.0000000 0.0000000 -3.1822365 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yxz) -0.00000002 (yxz) -0.00000002 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.03, Number of G-points: 307, Lambda: 0.55 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 1.25e-05 0.00e+00 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 4.720 ( 0.000 -0.000 -0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 -0.000) 0.000 5.331 ( 0.000 0.000 -0.000) 0.000 5.331 ( -0.000 0.000 -0.000) 0.000 5.331 ( 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 1.25e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -12.373 12.373 12.373) 21.430 0.416 ( -12.373 12.373 12.373) 21.430 0.876 ( -25.680 25.680 25.680) 44.479 4.688 ( 2.924 -2.924 -2.924) 5.065 4.705 ( 0.866 -0.866 -0.866) 1.500 4.705 ( 0.866 -0.866 -0.866) 1.500 5.349 ( -1.019 1.019 1.019) 1.765 5.349 ( -1.019 1.019 1.019) 1.765 5.648 ( -2.080 2.080 2.080) 3.603 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -12.011 12.011 12.011) 20.804 0.825 ( -12.011 12.011 12.011) 20.804 1.700 ( -23.361 23.361 23.361) 40.463 4.562 ( 4.345 -4.345 -4.345) 7.525 4.666 ( 1.428 -1.428 -1.428) 2.473 4.666 ( 1.428 -1.428 -1.428) 2.473 5.394 ( -1.570 1.570 1.570) 2.720 5.394 ( -1.570 1.570 1.570) 2.720 5.734 ( -2.842 2.842 2.842) 4.923 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -11.160 11.160 11.160) 19.330 1.214 ( -11.160 11.160 11.160) 19.330 2.417 ( -19.156 19.156 19.156) 33.179 4.419 ( 3.860 -3.860 -3.860) 6.686 4.613 ( 1.709 -1.709 -1.709) 2.961 4.613 ( 1.709 -1.709 -1.709) 2.961 5.448 ( -1.622 1.622 1.622) 2.810 5.448 ( -1.622 1.622 1.622) 2.810 5.825 ( -2.477 2.477 2.477) 4.290 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -9.595 9.595 9.595) 16.618 1.563 ( -9.595 9.595 9.595) 16.618 2.952 ( -12.292 12.292 12.292) 21.291 4.333 ( 0.734 -0.734 -0.734) 1.271 4.554 ( 1.790 -1.790 -1.790) 3.101 4.554 ( 1.790 -1.790 -1.790) 3.101 5.499 ( -1.359 1.359 1.359) 2.354 5.499 ( -1.359 1.359 1.359) 2.354 5.893 ( -1.510 1.510 1.510) 2.615 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -7.169 7.169 7.169) 12.417 1.846 ( -7.169 7.169 7.169) 12.417 3.222 ( -4.150 4.150 4.150) 7.188 4.388 ( -3.721 3.721 3.721) 6.445 4.496 ( 1.596 -1.596 -1.596) 2.764 4.496 ( 1.596 -1.596 -1.596) 2.764 5.538 ( -0.949 0.949 0.949) 1.643 5.538 ( -0.949 0.949 0.949) 1.643 5.925 ( -0.459 0.459 0.459) 0.796 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -3.880 3.880 3.880) 6.720 2.033 ( -3.880 3.880 3.880) 6.720 3.281 ( -0.274 0.274 0.274) 0.474 4.452 ( 0.983 -0.983 -0.983) 1.702 4.452 ( 0.983 -0.983 -0.983) 1.702 4.530 ( -3.820 3.820 3.820) 6.617 5.562 ( -0.483 0.483 0.483) 0.836 5.562 ( -0.483 0.483 0.483) 0.836 5.929 ( 0.119 -0.119 -0.119) 0.206 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.000 0.000 0.000) 0.000 2.099 ( -0.000 0.000 0.000) 0.000 3.281 ( -0.000 0.000 0.000) 0.000 4.435 ( -0.000 0.000 0.000) 0.000 4.435 ( -0.000 0.000 0.000) 0.000 4.599 ( -0.000 0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 5.926 ( -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 1.25e-05 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 24.066) 24.066 0.548 ( 0.000 0.000 24.066) 24.066 0.933 ( 0.000 0.000 40.987) 40.987 4.663 ( -0.000 -0.000 -4.629) 4.629 4.663 ( -0.000 -0.000 -4.629) 4.629 4.704 ( -0.000 -0.000 -3.382) 3.382 5.403 ( 0.000 0.000 5.840) 5.840 5.403 ( 0.000 0.000 5.840) 5.840 5.603 ( -0.000 -0.000 -0.534) 0.534 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -2.516 2.516 22.132) 22.416 0.867 ( -4.796 4.796 21.533) 22.576 1.577 ( -15.253 15.253 33.759) 40.062 4.562 ( 2.572 -2.572 -6.904) 7.803 4.607 ( -0.211 0.211 -5.689) 5.697 4.689 ( -1.164 1.164 -3.505) 3.872 5.402 ( 3.230 -3.230 4.678) 6.538 5.472 ( 0.375 -0.375 7.117) 7.137 5.680 ( -4.409 4.409 1.568) 6.430 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -6.195 6.195 18.260) 20.253 1.217 ( -6.331 6.331 18.463) 20.520 2.271 ( -16.065 16.065 26.178) 34.662 4.418 ( 2.640 -2.640 -7.597) 8.465 4.548 ( -0.441 0.441 -6.054) 6.086 4.662 ( 0.329 -0.329 -2.863) 2.900 5.400 ( 0.476 -0.476 2.568) 2.655 5.539 ( 0.915 -0.915 7.249) 7.363 5.792 ( -3.264 3.264 2.751) 5.373 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -7.158 7.158 15.032) 18.123 1.549 ( -6.331 6.331 15.294) 17.721 2.840 ( -12.222 12.222 17.573) 24.649 4.297 ( 0.586 -0.586 -6.538) 6.590 4.493 ( -0.596 0.596 -5.940) 6.000 4.617 ( 1.196 -1.196 -1.771) 2.449 5.432 ( -1.149 1.149 1.444) 2.173 5.590 ( 1.470 -1.470 6.500) 6.824 5.880 ( -1.851 1.851 2.533) 3.642 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -6.092 6.092 12.159) 14.901 1.830 ( -5.145 5.145 11.731) 13.804 3.177 ( -5.359 5.359 7.447) 10.626 4.264 ( -3.486 3.486 -5.671) 7.514 4.444 ( -0.739 0.739 -5.372) 5.473 4.586 ( 0.957 -0.957 1.691) 2.166 5.478 ( -1.587 1.587 1.091) 2.496 5.617 ( 1.884 -1.884 5.121) 5.773 5.930 ( -0.483 0.483 1.830) 1.953 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -3.443 3.443 9.194) 10.404 2.030 ( -2.861 2.861 7.633) 8.639 3.276 ( -0.651 0.651 0.954) 1.326 4.282 ( -4.748 4.748 -9.242) 11.424 4.409 ( -1.059 1.059 -4.244) 4.500 4.630 ( -0.253 0.253 6.936) 6.945 5.523 ( -1.347 1.347 1.036) 2.169 5.620 ( 2.064 -2.064 3.345) 4.439 5.946 ( 0.498 -0.498 1.404) 1.571 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 0.318 -0.318 3.110) 3.142 2.137 ( 0.343 -0.343 5.978) 5.998 3.278 ( 0.017 -0.017 -0.390) 0.391 4.269 ( -4.739 4.739 -11.246) 13.092 4.401 ( -1.652 1.652 -2.539) 3.450 4.704 ( 1.442 -1.442 6.580) 6.889 5.559 ( -0.877 0.877 0.951) 1.563 5.601 ( 2.002 -2.002 1.395) 3.156 5.947 ( 0.812 -0.812 1.693) 2.045 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 3.873 -3.873 -1.352) 5.641 2.131 ( 4.548 -4.548 2.798) 7.015 3.279 ( -0.238 0.238 -0.197) 0.390 4.252 ( -5.226 5.226 -11.750) 13.881 4.428 ( -2.282 2.282 -0.567) 3.277 4.690 ( 5.056 -5.056 4.099) 8.241 5.564 ( 1.757 -1.757 -0.510) 2.536 5.584 ( -0.321 0.321 1.120) 1.208 5.950 ( 0.832 -0.832 2.063) 2.375 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 7.153 -7.153 -5.063) 11.312 2.002 ( 8.411 -8.411 0.330) 11.900 3.259 ( 2.034 -2.034 -1.818) 3.403 4.236 ( -4.781 4.781 -11.173) 13.059 4.486 ( -2.544 2.544 1.169) 3.783 4.600 ( 5.569 -5.569 3.020) 8.435 5.513 ( 1.411 -1.411 -2.152) 2.935 5.597 ( 0.630 -0.630 1.783) 1.993 5.949 ( 1.228 -1.228 1.500) 2.295 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 9.774 -9.774 -7.485) 15.720 1.773 ( 11.590 -11.590 -0.896) 16.415 3.092 ( 9.521 -9.521 -7.018) 15.184 4.234 ( -4.638 4.638 -6.613) 9.314 4.545 ( 1.670 -1.670 2.052) 3.129 4.561 ( -2.285 2.285 2.332) 3.985 5.455 ( 1.039 -1.039 -3.289) 3.602 5.594 ( 1.930 -1.930 2.589) 3.761 5.923 ( 2.036 -2.036 0.086) 2.880 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 11.696 -11.696 -8.212) 18.467 1.475 ( 14.065 -14.065 -0.808) 19.907 2.673 ( 18.347 -18.347 -11.212) 28.265 4.309 ( -6.202 6.202 -2.099) 9.018 4.561 ( -1.202 1.202 1.065) 2.007 4.635 ( -1.663 1.663 2.721) 3.597 5.396 ( 0.683 -0.683 -3.583) 3.711 5.569 ( 3.192 -3.192 3.190) 5.527 5.859 ( 2.862 -2.862 -1.513) 4.322 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 13.087 -13.087 -6.510) 19.619 1.136 ( 15.837 -15.837 0.129) 22.398 2.061 ( 24.933 -24.933 -10.344) 36.746 4.442 ( -6.696 6.696 -0.903) 9.513 4.612 ( -2.267 2.267 0.972) 3.349 4.691 ( -0.933 0.933 2.018) 2.411 5.349 ( 0.345 -0.345 -2.569) 2.615 5.523 ( 4.044 -4.044 3.093) 6.502 5.767 ( 3.266 -3.266 -2.345) 5.180 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 13.926 -13.926 0.000) 19.695 0.774 ( 16.844 -16.844 -0.000) 23.821 1.380 ( 29.316 -29.316 0.000) 41.459 4.576 ( -5.758 5.758 0.000) 8.144 4.673 ( -2.327 2.327 -0.000) 3.291 4.717 ( -0.315 0.315 -0.000) 0.445 5.329 ( 0.041 -0.041 0.000) 0.058 5.452 ( 4.181 -4.181 0.000) 5.913 5.680 ( 2.837 -2.837 0.000) 4.012 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 0.000 22.043) 22.043 1.064 ( 0.000 0.000 22.043) 22.043 1.808 ( 0.000 0.000 37.069) 37.069 4.536 ( -0.000 -0.000 -6.509) 6.509 4.536 ( -0.000 -0.000 -6.509) 6.509 4.581 ( -0.000 -0.000 -7.877) 7.877 5.562 ( 0.000 0.000 7.888) 7.888 5.562 ( 0.000 0.000 7.888) 7.888 5.599 ( 0.000 0.000 0.485) 0.485 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -0.771 0.771 20.894) 20.923 1.334 ( -2.770 2.770 20.013) 20.392 2.310 ( -8.699 8.699 31.116) 33.460 4.389 ( 3.161 -3.161 -8.698) 9.779 4.465 ( -0.431 0.431 -6.894) 6.921 4.555 ( -3.501 3.501 -8.074) 9.472 5.514 ( 4.531 -4.531 4.985) 8.119 5.643 ( 0.691 -0.691 7.752) 7.814 5.743 ( -4.369 4.369 4.216) 7.480 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -2.874 2.874 18.805) 19.239 1.618 ( -3.862 3.862 17.144) 17.993 2.819 ( -9.108 9.108 22.128) 25.604 4.232 ( 1.602 -1.602 -9.287) 9.559 4.403 ( -0.905 0.905 -6.966) 7.083 4.540 ( -3.014 3.014 -7.419) 8.556 5.493 ( 2.584 -2.584 5.406) 6.525 5.700 ( 1.536 -1.536 6.902) 7.236 5.864 ( -2.576 2.576 3.641) 5.151 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -3.643 3.643 16.191) 16.991 1.876 ( -3.580 3.580 13.790) 14.690 3.165 ( -4.668 4.668 11.076) 12.894 4.126 ( -1.441 1.441 -9.119) 9.344 4.351 ( -1.377 1.377 -6.688) 6.966 4.542 ( -3.474 3.474 -3.970) 6.316 5.513 ( 1.259 -1.259 5.486) 5.767 5.726 ( 2.353 -2.353 5.551) 6.472 5.939 ( -1.001 1.001 2.724) 3.070 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -2.048 2.048 9.960) 10.373 2.078 ( -2.521 2.521 13.442) 13.907 3.282 ( -0.218 0.218 2.200) 2.221 4.076 ( -3.520 3.520 -11.001) 12.075 4.317 ( -1.949 1.949 -5.892) 6.505 4.621 ( -4.623 4.623 1.317) 6.670 5.551 ( 0.827 -0.827 5.063) 5.196 5.719 ( 2.980 -2.980 3.921) 5.756 5.974 ( 0.145 -0.145 2.068) 2.079 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 0.577 -0.577 5.739) 5.797 2.239 ( 0.347 -0.347 10.520) 10.531 3.277 ( 0.490 -0.490 -0.706) 0.989 4.029 ( -4.396 4.396 -12.873) 14.296 4.311 ( -2.739 2.739 -4.442) 5.893 4.742 ( -3.172 3.172 3.080) 5.441 5.581 ( 0.904 -0.904 3.682) 3.898 5.683 ( 3.321 -3.321 2.226) 5.197 5.987 ( 0.629 -0.629 2.245) 2.415 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 3.868 -3.868 1.573) 5.692 2.288 ( 4.272 -4.272 7.317) 9.489 3.267 ( -0.409 0.409 -0.659) 0.876 3.994 ( -5.394 5.394 -12.744) 14.852 4.343 ( -3.603 3.603 -2.538) 5.693 4.800 ( 1.072 -1.072 2.307) 2.761 5.595 ( 0.445 -0.445 1.889) 1.991 5.623 ( 3.367 -3.367 0.654) 4.806 6.000 ( 0.845 -0.845 2.809) 3.053 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 7.171 -7.171 -1.741) 10.290 2.214 ( 8.035 -8.035 4.274) 12.141 3.269 ( 0.117 -0.117 -0.776) 0.793 3.989 ( -6.029 6.029 -10.790) 13.753 4.412 ( -4.144 4.144 -0.729) 5.906 4.748 ( 4.975 -4.975 1.297) 7.155 5.550 ( 3.162 -3.162 -0.613) 4.513 5.610 ( -0.381 0.381 1.078) 1.205 6.006 ( 1.470 -1.470 2.550) 3.290 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 9.974 -9.974 -3.472) 14.527 2.036 ( 10.934 -10.934 2.149) 15.611 3.202 ( 5.049 -5.049 -2.888) 7.702 4.029 ( -6.470 6.470 -6.729) 11.358 4.505 ( -4.076 4.076 0.499) 5.785 4.641 ( 4.902 -4.902 0.917) 6.992 5.472 ( 2.754 -2.754 -1.371) 4.128 5.631 ( -0.217 0.217 1.129) 1.170 5.984 ( 2.490 -2.490 1.371) 3.779 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 12.049 -12.049 -3.089) 17.317 1.784 ( 13.044 -13.044 0.958) 18.472 2.954 ( 13.683 -13.683 -4.074) 19.774 4.131 ( -7.104 7.104 -2.401) 10.330 4.574 ( 1.627 -1.627 0.644) 2.390 4.597 ( -3.390 3.390 0.847) 4.869 5.401 ( 2.145 -2.145 -1.309) 3.304 5.638 ( 0.858 -0.858 1.173) 1.688 5.924 ( 3.514 -3.514 0.039) 4.969 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 13.248 -13.248 0.000) 18.736 1.480 ( 14.612 -14.612 0.000) 20.665 2.531 ( 21.182 -21.182 0.000) 29.956 4.280 ( -7.165 7.165 0.000) 10.133 4.577 ( -1.186 1.186 0.000) 1.677 4.667 ( -2.232 2.232 -0.000) 3.157 5.354 ( 1.300 -1.300 0.000) 1.838 5.612 ( 2.349 -2.349 -0.000) 3.321 5.837 ( 3.968 -3.968 0.000) 5.611 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 0.000 19.334) 19.334 1.526 ( 0.000 0.000 19.334) 19.334 2.568 ( 0.000 0.000 30.717) 30.717 4.351 ( -0.000 -0.000 -12.599) 12.599 4.380 ( -0.000 -0.000 -7.392) 7.392 4.380 ( -0.000 -0.000 -7.392) 7.392 5.634 ( 0.000 0.000 2.789) 2.789 5.737 ( 0.000 0.000 7.487) 7.487 5.737 ( 0.000 0.000 7.487) 7.487 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -0.810 0.810 18.070) 18.107 1.752 ( -1.622 1.622 17.382) 17.532 2.935 ( -3.897 3.897 24.463) 25.076 4.159 ( 2.330 -2.330 -12.308) 12.741 4.303 ( -0.638 0.638 -7.618) 7.671 4.357 ( -4.142 4.142 -8.932) 10.681 5.627 ( 3.134 -3.134 5.380) 6.970 5.805 ( 0.982 -0.982 6.619) 6.763 5.854 ( -2.507 2.507 5.228) 6.317 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( -1.953 1.953 16.567) 16.796 1.974 ( -2.029 2.029 14.652) 14.930 3.229 ( -2.056 2.056 14.143) 14.439 3.993 ( 0.044 -0.044 -12.174) 12.175 4.240 ( -1.359 1.359 -7.512) 7.754 4.374 ( -5.598 5.598 -6.533) 10.265 5.631 ( 2.575 -2.575 6.771) 7.688 5.838 ( 2.067 -2.067 5.343) 6.091 5.946 ( -1.404 1.404 3.502) 4.026 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -1.215 1.215 11.305) 11.435 2.188 ( -2.056 2.056 14.723) 15.007 3.327 ( 1.529 -1.529 3.680) 4.268 3.882 ( -2.070 2.070 -12.508) 12.846 4.199 ( -2.174 2.174 -6.878) 7.534 4.476 ( -7.495 7.495 -1.691) 10.733 5.657 ( 2.183 -2.183 6.967) 7.620 5.832 ( 3.059 -3.059 3.877) 5.809 5.996 ( -0.308 0.308 2.298) 2.339 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 0.744 -0.744 7.465) 7.539 2.372 ( -0.391 0.391 12.688) 12.700 3.292 ( 1.933 -1.933 -0.873) 2.869 3.797 ( -3.217 3.217 -13.288) 14.045 4.188 ( -3.160 3.160 -5.519) 7.101 4.641 ( -7.144 7.144 0.512) 10.116 5.677 ( 2.600 -2.600 5.592) 6.693 5.790 ( 3.797 -3.797 2.422) 5.891 6.020 ( 0.133 -0.133 2.026) 2.035 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 3.521 -3.521 3.584) 6.135 2.472 ( 3.181 -3.181 9.991) 10.957 3.250 ( 0.229 -0.229 -1.654) 1.685 3.739 ( -4.677 4.677 -12.234) 13.907 4.219 ( -4.226 4.226 -3.568) 6.961 4.779 ( -4.195 4.195 0.583) 5.962 5.661 ( 2.935 -2.935 3.058) 5.155 5.720 ( 4.195 -4.195 1.149) 6.043 6.041 ( 0.194 -0.194 2.418) 2.433 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 6.510 -6.510 0.550) 9.223 2.444 ( 7.239 -7.239 6.055) 11.894 3.248 ( -1.065 1.065 -1.000) 1.808 3.740 ( -6.104 6.104 -8.996) 12.468 4.295 ( -5.015 5.015 -1.633) 7.278 4.825 ( 0.718 -0.718 0.331) 1.068 5.631 ( 1.522 -1.522 1.150) 2.440 5.632 ( 4.237 -4.237 0.200) 5.995 6.059 ( 0.747 -0.747 2.156) 2.401 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 9.145 -9.145 -0.795) 12.958 2.296 ( 9.948 -9.948 2.356) 14.265 3.248 ( 0.916 -0.916 -0.795) 1.520 3.813 ( -7.045 7.045 -4.311) 10.856 4.400 ( -5.197 5.197 -0.332) 7.357 4.761 ( 4.744 -4.744 0.168) 6.710 5.540 ( 3.937 -3.937 -0.265) 5.574 5.628 ( -0.378 0.378 0.409) 0.674 6.049 ( 1.828 -1.828 1.104) 2.811 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 11.082 -11.082 0.000) 15.672 2.066 ( 11.643 -11.643 -0.000) 16.466 3.163 ( 6.670 -6.670 0.000) 9.433 3.953 ( -7.412 7.412 0.000) 10.483 4.510 ( -4.655 4.655 -0.000) 6.583 4.650 ( 4.637 -4.637 0.000) 6.557 5.456 ( 3.269 -3.269 0.000) 4.623 5.644 ( -0.578 0.578 0.000) 0.818 6.001 ( 2.988 -2.988 0.000) 4.225 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.000 0.000 16.350) 16.350 1.924 ( 0.000 0.000 16.350) 16.350 3.164 ( 0.000 0.000 22.562) 22.562 4.033 ( -0.000 -0.000 -15.360) 15.360 4.208 ( -0.000 -0.000 -7.951) 7.951 4.208 ( -0.000 -0.000 -7.951) 7.951 5.721 ( 0.000 0.000 4.876) 4.876 5.886 ( 0.000 0.000 5.817) 5.817 5.886 ( 0.000 0.000 5.817) 5.817 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -0.757 0.757 14.337) 14.377 2.109 ( -1.067 1.067 14.898) 14.974 3.383 ( 0.736 -0.736 15.395) 15.430 3.852 ( 0.508 -0.508 -14.480) 14.498 4.129 ( -0.853 0.853 -7.889) 7.981 4.177 ( -4.752 4.752 -7.051) 9.740 5.756 ( 1.838 -1.838 6.064) 6.598 5.932 ( 1.219 -1.219 4.679) 4.987 5.960 ( -1.055 1.055 4.080) 4.344 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -0.502 0.502 11.488) 11.510 2.302 ( -1.963 1.963 13.436) 13.720 3.436 ( 4.104 -4.104 4.452) 7.315 3.706 ( -0.963 0.963 -12.718) 12.791 4.074 ( -1.855 1.855 -7.225) 7.687 4.273 ( -8.321 8.321 -2.446) 12.019 5.784 ( 2.055 -2.055 6.601) 7.212 5.936 ( 2.467 -2.467 3.398) 4.870 6.013 ( -0.474 0.474 2.346) 2.440 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 0.798 -0.798 7.937) 8.017 2.489 ( -1.797 1.797 11.979) 12.246 3.352 ( 4.294 -4.294 -0.745) 6.119 3.597 ( -1.711 1.711 -12.211) 12.448 4.055 ( -3.016 3.016 -5.731) 7.144 4.459 ( -8.953 8.953 -0.154) 12.662 5.802 ( 2.699 -2.699 5.605) 6.781 5.899 ( 3.543 -3.543 2.155) 5.454 6.039 ( -0.161 0.161 1.450) 1.468 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 2.912 -2.912 4.183) 5.870 2.633 ( 0.564 -0.564 10.181) 10.212 3.251 ( 2.512 -2.512 -2.793) 4.519 3.525 ( -3.238 3.238 -9.817) 10.832 4.083 ( -4.231 4.231 -3.550) 6.957 4.646 ( -7.551 7.551 0.005) 10.679 5.777 ( 3.931 -3.931 3.141) 6.386 5.829 ( 4.295 -4.295 1.097) 6.172 6.061 ( -0.389 0.389 1.493) 1.591 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 5.320 -5.320 1.235) 7.624 2.657 ( 5.548 -5.548 5.477) 9.568 3.204 ( -1.043 1.043 -2.033) 2.512 3.533 ( -5.021 5.021 -5.165) 8.780 4.162 ( -5.173 5.173 -1.398) 7.448 4.783 ( -4.404 4.404 -0.030) 6.229 5.707 ( 3.992 -3.992 1.026) 5.738 5.736 ( 4.637 -4.637 0.338) 6.567 6.083 ( -0.148 0.148 1.089) 1.109 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 7.509 -7.509 0.000) 10.619 2.521 ( 8.686 -8.686 0.000) 12.283 3.232 ( -1.614 1.614 0.000) 2.283 3.634 ( -6.517 6.517 0.000) 9.216 4.276 ( -5.539 5.539 0.000) 7.833 4.827 ( 0.612 -0.612 0.000) 0.865 5.634 ( 4.533 -4.533 0.000) 6.411 5.643 ( 1.866 -1.866 -0.000) 2.639 6.084 ( 0.727 -0.727 0.000) 1.029 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 0.000 0.000 12.901) 12.901 2.252 ( 0.000 0.000 12.901) 12.901 3.566 ( 0.000 0.000 12.374) 12.374 3.698 ( -0.000 -0.000 -12.798) 12.798 4.031 ( -0.000 -0.000 -7.734) 7.734 4.031 ( -0.000 -0.000 -7.734) 7.734 5.840 ( 0.000 0.000 5.374) 5.374 5.993 ( 0.000 0.000 3.725) 3.725 5.993 ( 0.000 0.000 3.725) 3.725 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -0.049 0.049 10.368) 10.368 2.400 ( -1.393 1.393 10.881) 11.058 3.529 ( 0.804 -0.804 -9.861) 9.926 3.631 ( 4.998 -4.998 2.894) 7.637 3.961 ( -1.101 1.101 -6.821) 6.997 4.061 ( -7.901 7.901 -2.765) 11.511 5.885 ( 1.007 -1.007 5.164) 5.357 6.013 ( 1.383 -1.383 2.644) 3.289 6.031 ( -0.170 0.170 2.274) 2.286 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 0.708 -0.708 6.858) 6.931 2.554 ( -2.589 2.589 8.725) 9.463 3.420 ( 0.594 -0.594 -6.295) 6.350 3.500 ( 5.478 -5.478 -3.406) 8.462 3.933 ( -2.387 2.387 -4.941) 5.984 4.252 ( -9.406 9.406 0.040) 13.303 5.910 ( 1.746 -1.746 4.356) 5.008 5.991 ( 2.711 -2.711 1.587) 4.150 6.049 ( 0.009 -0.009 0.859) 0.859 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 2.120 -2.120 3.002) 4.242 2.700 ( -2.732 2.732 5.964) 7.106 3.318 ( 5.965 -5.965 -1.991) 8.667 3.386 ( -1.645 1.645 -5.184) 5.682 3.960 ( -3.693 3.693 -2.365) 5.733 4.459 ( -8.962 8.962 0.049) 12.675 5.891 ( 3.349 -3.349 2.114) 5.187 5.930 ( 3.786 -3.786 0.674) 5.397 6.060 ( -0.530 0.530 0.494) 0.897 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 3.782 -3.782 0.000) 5.348 2.770 ( 0.721 -0.721 0.000) 1.019 3.196 ( 2.611 -2.611 0.000) 3.692 3.412 ( -3.214 3.214 0.000) 4.545 4.042 ( -4.702 4.702 -0.000) 6.649 4.645 ( -7.526 7.526 -0.000) 10.643 5.812 ( 4.476 -4.476 0.000) 6.329 5.841 ( 4.461 -4.461 -0.000) 6.308 6.079 ( -0.685 0.685 0.000) 0.968 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 0.000 7.840) 7.840 2.487 ( 0.000 0.000 7.840) 7.840 3.417 ( -0.000 -0.000 -8.946) 8.946 3.804 ( 0.000 0.000 6.432) 6.432 3.879 ( -0.000 -0.000 -5.432) 5.432 3.879 ( -0.000 -0.000 -5.432) 5.432 5.943 ( 0.000 0.000 3.542) 3.542 6.053 ( 0.000 0.000 1.751) 1.751 6.053 ( 0.000 0.000 1.751) 1.751 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.434 -0.434 4.076) 4.122 2.576 ( -1.806 1.806 4.382) 5.072 3.343 ( -0.302 0.302 -4.733) 4.752 3.653 ( 8.262 -8.262 -0.548) 11.697 3.846 ( -1.335 1.335 -2.962) 3.513 4.046 ( -9.196 9.196 0.366) 13.011 5.970 ( 0.423 -0.423 2.133) 2.216 6.051 ( 1.466 -1.466 0.837) 2.235 6.062 ( 0.443 -0.443 0.608) 0.873 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 1.231 -1.231 0.000) 1.741 2.660 ( -3.256 3.256 0.000) 4.605 3.328 ( -0.819 0.819 -0.000) 1.158 3.468 ( 7.812 -7.812 0.000) 11.048 3.874 ( -2.670 2.670 0.000) 3.776 4.255 ( -9.319 9.319 0.000) 13.179 5.962 ( 1.727 -1.727 0.000) 2.443 6.008 ( 2.793 -2.793 -0.000) 3.949 6.056 ( 0.087 -0.087 0.000) 0.124 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.073 ( 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.000 2.307 21.289) 21.414 1.190 ( 0.000 10.448 19.314) 21.959 2.064 ( 0.000 19.098 30.602) 36.072 4.428 ( -0.000 -6.140 -7.487) 9.683 4.568 ( -0.000 1.817 -6.085) 6.350 4.654 ( -0.000 2.833 -5.505) 6.191 5.405 ( 0.000 -5.860 5.226) 7.851 5.574 ( 0.000 1.099 6.415) 6.508 5.738 ( 0.000 5.392 3.098) 6.219 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -4.060 4.890 18.445) 19.509 1.510 ( 0.504 10.983 16.964) 20.215 2.611 ( -6.489 16.035 23.373) 29.078 4.277 ( -1.192 -6.009 -8.132) 10.181 4.518 ( 1.658 3.025 -5.447) 6.448 4.619 ( -0.580 1.468 -5.761) 5.973 5.412 ( -0.488 -3.113 4.708) 5.665 5.634 ( 1.709 -0.206 5.575) 5.835 5.841 ( -1.327 4.034 3.609) 5.573 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -5.401 5.595 15.295) 17.158 1.797 ( 0.672 10.110 14.396) 17.604 3.039 ( -6.089 9.367 13.716) 17.690 4.155 ( -4.307 -4.791 -7.741) 10.071 4.478 ( 2.333 4.652 -6.029) 7.964 4.586 ( -0.837 1.014 -2.559) 2.877 5.449 ( -0.915 -0.755 4.143) 4.310 5.660 ( 1.637 -1.888 4.620) 5.253 5.925 ( -0.065 2.755 3.006) 4.078 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -4.530 4.563 11.939) 13.561 2.032 ( 1.639 8.103 11.485) 14.150 3.245 ( -2.165 2.274 4.174) 5.222 4.098 ( -8.714 -3.528 -7.594) 12.085 4.423 ( 1.019 2.941 -7.613) 8.224 4.630 ( -0.157 4.779 3.304) 5.812 5.501 ( -0.688 0.621 3.449) 3.571 5.661 ( 1.391 -3.135 3.701) 5.046 5.970 ( 1.428 1.626 2.136) 3.041 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -1.704 2.359 7.926) 8.444 2.188 ( 3.628 4.811 8.490) 10.411 3.278 ( -0.167 -0.458 -0.136) 0.506 4.083 ( -10.445 -2.349 -8.872) 13.904 4.366 ( -1.390 1.293 -6.740) 7.002 4.736 ( 1.000 4.779 5.019) 7.002 5.547 ( -0.258 0.972 1.835) 2.093 5.648 ( 1.811 -2.838 3.526) 4.875 5.982 ( 2.201 0.704 1.669) 2.851 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 2.912 0.000 2.912) 4.118 2.243 ( 5.960 -0.000 5.960) 8.429 3.271 ( -0.445 0.000 -0.445) 0.629 4.079 ( -10.067 0.000 -10.067) 14.238 4.342 ( -4.291 0.000 -4.291) 6.068 4.790 ( 3.240 -0.000 3.240) 4.582 5.564 ( -0.031 0.000 -0.031) 0.043 5.641 ( 3.339 0.000 3.339) 4.722 5.982 ( 1.960 0.000 1.960) 2.772 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 0.029 19.600) 19.600 1.609 ( 0.000 7.047 17.955) 19.288 2.703 ( 0.000 10.536 26.038) 28.089 4.238 ( -0.000 -5.762 -9.759) 11.333 4.423 ( -0.000 3.555 -6.748) 7.627 4.483 ( -0.000 4.707 -9.276) 10.402 5.529 ( 0.000 -5.641 5.793) 8.086 5.721 ( 0.000 -1.353 6.508) 6.647 5.827 ( 0.000 4.844 4.744) 6.780 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -2.699 1.576 17.342) 17.622 1.876 ( 0.855 7.818 15.664) 17.528 3.068 ( -2.935 6.769 17.057) 18.584 4.074 ( -1.826 -4.706 -10.202) 11.383 4.371 ( 1.983 4.238 -8.341) 9.564 4.469 ( -2.770 5.976 -6.088) 8.969 5.540 ( 0.849 -3.663 6.543) 7.546 5.758 ( 0.610 -3.060 5.354) 6.197 5.926 ( -0.218 3.429 3.851) 5.161 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -3.412 1.915 14.296) 14.822 2.107 ( 1.872 7.196 13.328) 15.262 3.266 ( -1.037 0.954 6.596) 6.744 3.958 ( -5.375 -3.031 -10.024) 11.771 4.298 ( -0.125 2.847 -9.477) 9.897 4.546 ( -2.152 9.522 -0.872) 9.801 5.571 ( 0.864 -2.400 6.420) 6.908 5.763 ( 0.914 -4.221 4.423) 6.182 5.989 ( 0.983 2.121 2.630) 3.519 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -1.556 0.952 10.237) 10.398 2.285 ( 3.197 4.930 11.308) 12.743 3.291 ( 0.707 -1.596 0.314) 1.773 3.892 ( -7.309 -1.203 -10.845) 13.133 4.238 ( -3.186 1.357 -8.403) 9.088 4.689 ( -1.475 9.980 1.867) 10.260 5.598 ( 0.659 -2.981 4.622) 5.539 5.750 ( 2.071 -3.374 4.207) 5.777 6.014 ( 1.744 1.030 1.827) 2.728 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 2.593 -0.698 5.335) 5.972 2.390 ( 4.960 0.622 9.437) 10.679 3.263 ( 0.085 -0.692 -1.076) 1.282 3.849 ( -7.528 1.293 -11.647) 13.928 4.220 ( -6.482 0.300 -5.878) 8.756 4.810 ( 0.282 5.758 1.866) 6.060 5.590 ( -0.026 -3.760 1.806) 4.172 5.735 ( 4.686 -0.962 3.755) 6.082 6.023 ( 1.417 0.189 2.037) 2.489 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 7.004 -2.952 1.108) 7.681 2.389 ( 7.714 -4.235 6.660) 11.036 3.260 ( -0.710 1.020 -0.529) 1.351 3.835 ( -7.714 3.667 -10.760) 13.738 4.258 ( -8.903 -0.153 -3.098) 9.428 4.834 ( 2.814 -1.497 0.944) 3.324 5.569 ( -0.007 -1.914 0.353) 1.947 5.703 ( 6.359 0.923 1.963) 6.719 6.034 ( 1.092 -0.600 2.483) 2.779 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 10.752 -5.171 -1.447) 12.018 2.276 ( 10.526 -7.716 3.674) 13.558 3.269 ( 1.203 0.587 -0.594) 1.464 3.866 ( -8.029 5.029 -7.816) 12.282 4.339 ( -9.954 -0.448 -0.910) 10.006 4.747 ( 4.096 -7.003 0.139) 8.114 5.544 ( 2.834 -0.735 -0.041) 2.928 5.675 ( 4.545 3.101 0.712) 5.549 6.032 ( 1.741 -1.619 1.933) 3.064 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 13.908 -6.479 -1.877) 15.458 2.075 ( 12.866 -9.684 1.471) 16.170 3.194 ( 7.734 -4.094 -1.683) 8.911 3.957 ( -8.552 5.823 -3.387) 10.887 4.439 ( -9.667 -1.178 0.381) 9.746 4.624 ( 2.128 -7.274 -0.238) 7.583 5.491 ( 5.310 0.262 -0.238) 5.321 5.681 ( 3.036 3.470 0.447) 4.633 5.997 ( 2.896 -2.812 0.738) 4.103 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 16.580 -6.396 -0.000) 17.771 1.813 ( 14.908 -10.709 -0.000) 18.356 2.960 ( 16.578 -11.164 -0.000) 19.987 4.104 ( -8.653 6.282 0.000) 10.693 4.515 ( -5.881 -3.758 0.000) 6.980 4.567 ( -4.446 -2.751 0.000) 5.228 5.439 ( 5.637 1.905 -0.000) 5.950 5.680 ( 3.697 2.124 -0.000) 4.263 5.924 ( 3.824 -3.863 0.000) 5.436 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -0.294 16.526) 16.528 1.984 ( 0.000 5.089 15.543) 16.355 3.200 ( 0.000 2.605 18.138) 18.324 3.984 ( -0.000 -3.585 -12.905) 13.393 4.242 ( -0.000 2.505 -9.724) 10.042 4.300 ( 0.000 7.669 -6.154) 9.833 5.665 ( 0.000 -3.854 6.387) 7.459 5.854 ( 0.000 -2.791 5.269) 5.963 5.934 ( 0.000 3.176 4.464) 5.479 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -1.751 0.260 14.415) 14.523 2.202 ( 0.893 5.748 13.425) 14.631 3.354 ( 0.744 -1.843 8.405) 8.637 3.821 ( -2.278 -2.243 -12.175) 12.588 4.155 ( -1.189 1.415 -10.077) 10.245 4.378 ( -1.794 12.346 -2.405) 12.706 5.694 ( 0.992 -3.369 6.992) 7.825 5.865 ( 0.284 -4.200 4.135) 5.901 6.004 ( 0.571 2.293 2.945) 3.776 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -0.917 0.121 11.067) 11.106 2.389 ( 1.452 4.858 11.804) 12.847 3.345 ( 2.572 -3.827 0.960) 4.710 3.711 ( -4.120 -0.606 -11.683) 12.403 4.088 ( -4.565 0.090 -8.746) 9.866 4.541 ( -2.095 14.008 0.206) 14.165 5.713 ( 1.068 -4.670 5.788) 7.513 5.854 ( 1.391 -3.587 3.773) 5.388 6.038 ( 1.333 1.326 1.706) 2.539 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 2.400 -0.863 6.625) 7.099 2.534 ( 2.402 1.821 10.660) 11.078 3.273 ( 1.855 -2.556 -1.640) 3.558 3.634 ( -4.646 1.439 -11.442) 12.433 4.071 ( -7.997 -0.608 -6.171) 10.119 4.715 ( -1.342 11.953 0.612) 12.044 5.685 ( 0.556 -7.237 2.949) 7.834 5.840 ( 4.253 -1.257 3.501) 5.650 6.051 ( 0.943 0.644 1.504) 1.889 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 6.039 -2.767 2.646) 7.150 2.590 ( 5.602 -3.175 7.925) 10.211 3.231 ( -0.194 0.629 -1.729) 1.850 3.604 ( -5.878 3.635 -9.091) 11.420 4.115 ( -10.315 -0.483 -3.358) 10.859 4.832 ( 0.525 6.528 0.365) 6.559 5.622 ( 0.068 -6.486 1.040) 6.570 5.798 ( 7.018 -0.210 1.775) 7.242 6.068 ( 0.301 0.113 1.783) 1.811 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 9.169 -4.851 0.258) 10.377 2.510 ( 9.032 -7.191 3.366) 12.026 3.248 ( -0.653 2.479 -0.476) 2.607 3.649 ( -7.404 5.148 -4.826) 10.228 4.209 ( -11.274 -0.114 -1.143) 11.332 4.844 ( 2.931 -1.635 0.114) 3.358 5.576 ( 0.239 -2.704 0.189) 2.721 5.729 ( 7.504 0.903 0.505) 7.575 6.078 ( 0.762 -0.735 1.152) 1.565 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 11.775 -6.246 -0.000) 13.329 2.323 ( 11.192 -8.852 0.000) 14.269 3.259 ( 2.287 0.579 -0.000) 2.359 3.774 ( -8.482 5.871 0.000) 10.316 4.329 ( -11.016 -0.107 0.000) 11.017 4.748 ( 3.937 -7.463 0.000) 8.437 5.544 ( 3.321 -0.603 -0.000) 3.376 5.683 ( 4.616 3.042 -0.000) 5.529 6.055 ( 1.868 -1.859 0.000) 2.635 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 0.000 -0.299 13.073) 13.076 2.296 ( 0.000 3.811 12.314) 12.890 3.496 ( 0.000 -4.948 8.006) 9.412 3.685 ( -0.000 -0.999 -12.864) 12.902 4.030 ( -0.000 -0.039 -8.951) 8.951 4.194 ( 0.000 12.625 -3.200) 13.024 5.809 ( 0.000 -2.483 6.230) 6.707 5.952 ( 0.000 -3.465 3.411) 4.863 6.017 ( 0.000 1.787 2.960) 3.457 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -0.121 -0.111 10.450) 10.452 2.467 ( -0.252 4.249 10.142) 10.999 3.449 ( 3.671 -5.817 0.267) 6.884 3.561 ( -1.487 -0.863 -9.869) 10.018 3.949 ( -4.303 -1.251 -8.003) 9.172 4.351 ( -1.610 15.751 -0.265) 15.836 5.838 ( 0.851 -3.799 5.559) 6.787 5.940 ( 0.278 -3.790 2.558) 4.581 6.054 ( 1.002 1.301 1.561) 2.266 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 2.279 -0.534 6.300) 6.720 2.624 ( -1.015 3.301 8.793) 9.447 3.335 ( 4.403 -5.133 -1.307) 6.888 3.467 ( -1.797 0.847 -9.267) 9.478 3.928 ( -8.299 -1.800 -5.304) 10.012 4.547 ( -1.778 15.213 0.218) 15.318 5.812 ( 0.839 -7.638 2.867) 8.201 5.928 ( 2.417 -1.448 2.624) 3.850 6.066 ( 1.037 0.943 0.805) 1.616 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 4.984 -1.913 2.363) 5.838 2.734 ( 1.066 -0.227 6.126) 6.223 3.222 ( 2.964 -2.011 -2.508) 4.373 3.435 ( -3.587 2.613 -5.043) 6.717 3.974 ( -10.678 -1.373 -2.309) 11.011 4.721 ( -0.974 12.517 0.086) 12.555 5.728 ( 0.586 -9.036 0.948) 9.104 5.893 ( 5.749 -0.718 1.181) 5.913 6.079 ( -0.001 0.759 0.749) 1.066 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 7.283 -3.609 -0.000) 8.128 2.694 ( 6.245 -5.546 0.000) 8.353 3.202 ( -0.597 2.530 -0.000) 2.600 3.495 ( -5.644 4.084 0.000) 6.966 4.077 ( -11.599 -0.616 0.000) 11.615 4.835 ( 0.716 6.803 -0.000) 6.841 5.634 ( 0.194 -7.185 0.000) 7.188 5.817 ( 7.643 -0.269 -0.000) 7.648 6.090 ( -0.033 0.194 -0.000) 0.197 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.000 0.002 8.101) 8.101 2.521 ( 0.000 2.882 7.474) 8.010 3.420 ( -0.000 0.187 -8.507) 8.509 3.601 ( -0.000 -8.976 0.791) 9.011 3.858 ( -0.000 -1.772 -6.061) 6.315 4.160 ( 0.000 15.744 -0.189) 15.745 5.929 ( 0.000 -1.503 4.249) 4.507 6.005 ( -0.000 -3.911 1.341) 4.135 6.065 ( 0.000 0.874 1.340) 1.599 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 1.923 0.027 4.029) 4.464 2.637 ( -2.415 3.518 4.459) 6.172 3.355 ( -0.623 0.684 -4.415) 4.511 3.468 ( 5.809 -7.603 -1.014) 9.622 3.819 ( -6.664 -2.675 -3.235) 7.876 4.352 ( -1.554 16.296 0.153) 16.371 5.927 ( 0.974 -5.809 2.144) 6.269 5.979 ( -0.001 -1.774 0.889) 1.984 6.075 ( 1.293 0.820 0.407) 1.584 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 3.666 -0.789 -0.000) 3.750 2.736 ( -2.926 3.163 -0.000) 4.309 3.309 ( 6.561 -5.718 0.000) 8.703 3.356 ( -1.764 1.336 0.000) 2.213 3.866 ( -9.687 -2.301 0.000) 9.957 4.549 ( -1.608 15.340 -0.000) 15.424 5.843 ( 0.832 -8.645 0.000) 8.685 5.959 ( 2.913 -0.896 -0.000) 3.048 6.075 ( 0.713 1.011 -0.000) 1.237 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 0.000 0.259 0.000) 0.259 2.609 ( 0.000 2.566 0.000) 2.566 3.318 ( 0.000 0.520 0.000) 0.520 3.602 ( -0.000 -9.324 0.000) 9.324 3.785 ( -0.000 -2.403 0.000) 2.403 4.162 ( 0.000 15.806 0.000) 15.806 5.983 ( -0.000 -0.131 0.000) 0.131 6.015 ( -0.000 -5.073 0.000) 5.073 6.079 ( 0.000 0.534 0.000) 0.534 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 0.000 2.806 15.271) 15.527 2.133 ( 0.000 7.936 13.582) 15.731 3.250 ( 0.000 1.464 9.325) 9.439 3.892 ( -0.000 -4.682 -10.382) 11.389 4.298 ( -0.000 2.213 -11.697) 11.905 4.522 ( 0.000 11.336 -0.651) 11.355 5.582 ( 0.000 -3.194 6.837) 7.546 5.771 ( 0.000 -4.363 4.266) 6.102 6.003 ( 0.000 2.820 3.075) 4.172 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -0.820 2.870 12.598) 12.947 2.349 ( 1.819 7.145 11.448) 13.617 3.304 ( 0.418 -2.483 2.486) 3.538 3.752 ( -3.947 -3.940 -9.618) 11.118 4.188 ( -1.156 1.409 -12.237) 12.372 4.670 ( -0.329 12.344 1.891) 12.492 5.609 ( 0.308 -3.955 4.787) 6.217 5.774 ( 0.350 -3.299 5.133) 6.112 6.050 ( 1.023 1.720 1.821) 2.706 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 0.859 1.726 9.133) 9.334 2.499 ( 4.311 4.774 9.329) 11.332 3.271 ( 0.601 -2.702 -0.720) 2.860 3.676 ( -7.093 -2.562 -8.858) 11.634 4.096 ( -4.040 0.759 -10.985) 11.729 4.817 ( 0.229 8.481 2.169) 8.757 5.594 ( 0.253 -4.107 1.838) 4.506 5.805 ( 1.665 -0.999 6.031) 6.336 6.062 ( 1.753 0.722 0.993) 2.141 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 4.757 0.000 4.757) 6.728 2.556 ( 7.038 0.000 7.038) 9.953 3.244 ( -0.636 0.000 -0.636) 0.899 3.652 ( -8.362 0.000 -8.362) 11.825 4.060 ( -7.850 0.000 -7.850) 11.101 4.879 ( 1.308 -0.000 1.308) 1.850 5.576 ( 0.506 0.000 0.506) 0.715 5.828 ( 4.211 0.000 4.211) 5.956 6.059 ( 1.320 0.000 1.320) 1.867 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 0.000 0.972 12.635) 12.672 2.409 ( 0.000 6.025 10.903) 12.457 3.383 ( -0.000 -4.902 2.971) 5.732 3.651 ( -0.000 -2.187 -10.714) 10.935 4.032 ( -0.000 0.366 -11.540) 11.546 4.522 ( 0.000 15.534 0.417) 15.539 5.726 ( 0.000 -5.315 5.675) 7.776 5.865 ( 0.000 -3.352 4.112) 5.305 6.057 ( 0.000 1.602 1.806) 2.415 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 0.711 0.796 9.837) 9.894 2.575 ( 1.105 5.176 8.635) 10.128 3.324 ( 2.115 -5.039 -0.254) 5.471 3.541 ( -3.105 -1.355 -8.898) 9.521 3.926 ( -3.853 -0.467 -10.488) 11.183 4.703 ( -0.073 14.470 1.041) 14.508 5.695 ( 0.294 -7.903 2.911) 8.427 5.890 ( 0.745 -0.904 4.742) 4.884 6.079 ( 0.995 0.803 0.839) 1.529 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 4.084 -0.182 5.568) 6.908 2.684 ( 2.661 1.656 6.905) 7.583 3.248 ( 1.669 -2.211 -1.144) 2.997 3.487 ( -4.424 0.618 -7.426) 8.666 3.888 ( -8.725 -1.202 -6.937) 11.211 4.848 ( 0.715 9.438 0.802) 9.499 5.628 ( 0.357 -6.617 1.207) 6.735 5.912 ( 2.950 -0.260 3.179) 4.345 6.081 ( 0.903 0.376 0.789) 1.257 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 7.818 -1.596 1.652) 8.149 2.683 ( 6.009 -4.060 3.553) 8.075 3.234 ( -0.150 2.722 -0.217) 2.735 3.496 ( -6.075 2.608 -4.494) 7.994 3.937 ( -12.108 -1.406 -2.873) 12.524 4.896 ( 1.804 -0.048 0.358) 1.839 5.586 ( 0.647 -0.913 0.309) 1.160 5.884 ( 5.615 -0.127 1.027) 5.710 6.088 ( 0.316 0.018 0.890) 0.945 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 10.562 -2.751 -0.000) 10.914 2.553 ( 9.095 -6.648 -0.000) 11.265 3.281 ( 0.052 4.203 -0.000) 4.203 3.585 ( -8.153 3.709 0.000) 8.957 4.051 ( -13.141 -1.234 0.000) 13.198 4.819 ( 2.427 -8.980 0.000) 9.302 5.597 ( 1.884 4.180 -0.000) 4.585 5.821 ( 6.557 0.831 -0.000) 6.610 6.084 ( 0.787 -0.762 0.000) 1.096 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -0.000 0.333 8.334) 8.341 2.607 ( -0.000 4.616 6.565) 8.025 3.398 ( 0.000 -4.381 -2.215) 4.909 3.450 ( -0.000 -2.540 -5.407) 5.974 3.810 ( 0.000 -2.137 -7.761) 8.050 4.532 ( -0.000 16.920 0.400) 16.924 5.822 ( -0.000 -8.166 2.840) 8.646 5.946 ( 0.000 -0.832 2.892) 3.009 6.085 ( -0.000 0.763 0.716) 1.047 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 2.997 0.162 4.080) 5.065 2.720 ( -1.394 3.510 3.870) 5.407 3.314 ( 3.781 -4.947 -0.177) 6.228 3.381 ( -1.092 0.558 -4.720) 4.877 3.754 ( -7.122 -2.629 -4.251) 8.701 4.718 ( 0.155 15.138 0.290) 15.141 5.739 ( 0.333 -9.456 1.023) 9.517 5.965 ( 1.077 -0.195 1.735) 2.052 6.091 ( 0.782 0.524 0.297) 0.987 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 5.958 -0.690 -0.000) 5.998 2.773 ( 0.705 -0.531 -0.000) 0.883 3.231 ( 3.272 -0.634 -0.000) 3.333 3.393 ( -3.359 1.782 0.000) 3.803 3.808 ( -11.185 -2.318 0.000) 11.423 4.857 ( 0.945 9.789 -0.000) 9.835 5.643 ( 0.438 -7.310 0.000) 7.323 5.946 ( 3.565 -0.399 -0.000) 3.588 6.092 ( 0.376 0.495 -0.000) 0.622 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 0.000 0.410 0.000) 0.410 2.685 ( 0.000 3.962 0.000) 3.962 3.334 ( 0.000 0.860 0.000) 0.860 3.418 ( -0.000 -7.170 0.000) 7.170 3.717 ( -0.000 -3.300 0.000) 3.300 4.537 ( 0.000 17.113 0.000) 17.113 5.854 ( -0.000 -9.111 0.000) 9.111 5.981 ( -0.000 -0.030 0.000) 0.030 6.092 ( 0.000 0.531 0.000) 0.531 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -0.000 0.657 7.669) 7.697 2.712 ( -0.000 4.320 4.826) 6.477 3.280 ( 0.000 -4.489 0.290) 4.498 3.427 ( -0.000 -1.116 -5.663) 5.772 3.781 ( 0.000 -0.107 -10.023) 10.023 4.857 ( -0.000 9.959 1.041) 10.013 5.633 ( 0.000 -6.616 1.277) 6.738 5.940 ( 0.000 0.068 3.705) 3.706 6.096 ( 0.000 0.181 0.356) 0.399 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 3.760 0.000 3.760) 5.318 2.766 ( 1.530 0.000 1.530) 2.164 3.252 ( 1.403 -0.000 1.403) 1.984 3.390 ( -3.049 0.000 -3.049) 4.312 3.721 ( -5.912 0.000 -5.912) 8.360 4.923 ( 0.603 -0.000 0.603) 0.853 5.599 ( 0.383 0.000 0.383) 0.542 5.963 ( 1.578 0.000 1.578) 2.232 6.097 ( 0.423 0.000 0.423) 0.599 ======================= 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 1.25e-05 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 0.000 0.218 0.000) 0.218 2.763 ( 0.000 2.356 0.000) 2.356 3.295 ( -0.000 -3.292 0.000) 3.292 3.352 ( 0.000 0.532 0.000) 0.532 3.657 ( -0.000 -1.656 0.000) 1.656 4.868 ( 0.000 10.328 0.000) 10.328 5.649 ( -0.000 -7.311 0.000) 7.311 5.981 ( 0.000 0.019 0.000) 0.019 6.101 ( 0.000 0.203 0.000) 0.203 =================== 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 2903.417 2903.417 2903.417 -0.000 -0.000 0.000 3/24696 20.0 1198.347 1198.347 1198.347 -0.000 -0.000 0.000 3/24696 30.0 418.068 418.068 418.068 -0.000 -0.000 0.000 3/24696 40.0 204.788 204.788 204.788 -0.000 -0.000 0.000 3/24696 50.0 126.203 126.203 126.203 -0.000 -0.000 0.000 3/24696 60.0 89.464 89.464 89.464 -0.000 -0.000 0.000 3/24696 70.0 69.142 69.142 69.142 -0.000 -0.000 0.000 3/24696 80.0 56.479 56.479 56.479 -0.000 -0.000 0.000 3/24696 90.0 47.884 47.884 47.884 -0.000 -0.000 0.000 3/24696 100.0 41.671 41.671 41.671 -0.000 -0.000 0.000 3/24696 110.0 36.963 36.963 36.963 -0.000 -0.000 0.000 3/24696 120.0 33.266 33.266 33.266 -0.000 -0.000 0.000 3/24696 130.0 30.278 30.278 30.278 -0.000 -0.000 0.000 3/24696 140.0 27.809 27.809 27.809 -0.000 -0.000 0.000 3/24696 150.0 25.730 25.730 25.730 -0.000 -0.000 0.000 3/24696 160.0 23.955 23.955 23.955 -0.000 -0.000 0.000 3/24696 170.0 22.418 22.418 22.418 -0.000 -0.000 0.000 3/24696 180.0 21.075 21.075 21.075 -0.000 -0.000 0.000 3/24696 190.0 19.889 19.889 19.889 -0.000 -0.000 0.000 3/24696 200.0 18.833 18.833 18.833 -0.000 -0.000 0.000 3/24696 210.0 17.888 17.888 17.888 -0.000 -0.000 0.000 3/24696 220.0 17.035 17.035 17.035 -0.000 -0.000 0.000 3/24696 230.0 16.262 16.262 16.262 -0.000 -0.000 0.000 3/24696 240.0 15.558 15.558 15.558 -0.000 -0.000 0.000 3/24696 250.0 14.914 14.914 14.914 -0.000 -0.000 0.000 3/24696 260.0 14.322 14.322 14.322 -0.000 -0.000 0.000 3/24696 270.0 13.776 13.776 13.776 -0.000 -0.000 0.000 3/24696 280.0 13.271 13.271 13.271 -0.000 -0.000 0.000 3/24696 290.0 12.802 12.802 12.802 -0.000 -0.000 0.000 3/24696 300.0 12.366 12.366 12.366 -0.000 -0.000 0.000 3/24696 310.0 11.959 11.959 11.959 -0.000 -0.000 0.000 3/24696 320.0 11.579 11.579 11.579 -0.000 -0.000 0.000 3/24696 330.0 11.222 11.222 11.222 -0.000 -0.000 0.000 3/24696 340.0 10.887 10.887 10.887 -0.000 -0.000 0.000 3/24696 350.0 10.571 10.571 10.571 -0.000 -0.000 0.000 3/24696 360.0 10.274 10.274 10.274 -0.000 -0.000 0.000 3/24696 370.0 9.993 9.993 9.993 -0.000 -0.000 0.000 3/24696 380.0 9.727 9.727 9.727 -0.000 -0.000 0.000 3/24696 390.0 9.475 9.475 9.475 -0.000 -0.000 0.000 3/24696 400.0 9.236 9.236 9.236 -0.000 -0.000 0.000 3/24696 410.0 9.009 9.009 9.009 -0.000 -0.000 0.000 3/24696 420.0 8.792 8.792 8.792 -0.000 -0.000 0.000 3/24696 430.0 8.586 8.586 8.586 -0.000 -0.000 0.000 3/24696 440.0 8.390 8.390 8.390 -0.000 -0.000 0.000 3/24696 450.0 8.202 8.202 8.202 -0.000 -0.000 0.000 3/24696 460.0 8.023 8.023 8.023 -0.000 -0.000 0.000 3/24696 470.0 7.851 7.851 7.851 -0.000 -0.000 0.000 3/24696 480.0 7.687 7.687 7.687 -0.000 -0.000 0.000 3/24696 490.0 7.529 7.529 7.529 -0.000 -0.000 0.000 3/24696 500.0 7.378 7.378 7.378 -0.000 -0.000 0.000 3/24696 510.0 7.233 7.233 7.233 -0.000 -0.000 0.000 3/24696 520.0 7.093 7.093 7.093 -0.000 -0.000 0.000 3/24696 530.0 6.959 6.959 6.959 -0.000 -0.000 0.000 3/24696 540.0 6.829 6.829 6.829 -0.000 -0.000 0.000 3/24696 550.0 6.705 6.705 6.705 -0.000 -0.000 0.000 3/24696 560.0 6.585 6.585 6.585 -0.000 -0.000 0.000 3/24696 570.0 6.469 6.469 6.469 -0.000 -0.000 0.000 3/24696 580.0 6.357 6.357 6.357 -0.000 -0.000 0.000 3/24696 590.0 6.249 6.249 6.249 -0.000 -0.000 0.000 3/24696 600.0 6.145 6.145 6.145 -0.000 -0.000 0.000 3/24696 610.0 6.044 6.044 6.044 -0.000 -0.000 0.000 3/24696 620.0 5.946 5.946 5.946 -0.000 -0.000 0.000 3/24696 630.0 5.852 5.852 5.852 -0.000 -0.000 0.000 3/24696 640.0 5.760 5.760 5.760 -0.000 -0.000 0.000 3/24696 650.0 5.672 5.672 5.672 -0.000 -0.000 0.000 3/24696 660.0 5.585 5.585 5.585 -0.000 -0.000 0.000 3/24696 670.0 5.502 5.502 5.502 -0.000 -0.000 0.000 3/24696 680.0 5.421 5.421 5.421 -0.000 -0.000 0.000 3/24696 690.0 5.342 5.342 5.342 -0.000 -0.000 0.000 3/24696 700.0 5.266 5.266 5.266 -0.000 -0.000 0.000 3/24696 710.0 5.192 5.192 5.192 -0.000 -0.000 0.000 3/24696 720.0 5.120 5.120 5.120 -0.000 -0.000 0.000 3/24696 730.0 5.050 5.050 5.050 -0.000 -0.000 0.000 3/24696 740.0 4.981 4.981 4.981 -0.000 -0.000 0.000 3/24696 750.0 4.915 4.915 4.915 -0.000 -0.000 0.000 3/24696 760.0 4.850 4.850 4.850 -0.000 -0.000 0.000 3/24696 770.0 4.787 4.787 4.787 -0.000 -0.000 0.000 3/24696 780.0 4.726 4.726 4.726 -0.000 -0.000 0.000 3/24696 790.0 4.666 4.666 4.666 -0.000 -0.000 0.000 3/24696 800.0 4.608 4.608 4.608 -0.000 -0.000 0.000 3/24696 810.0 4.551 4.551 4.551 -0.000 -0.000 0.000 3/24696 820.0 4.495 4.495 4.495 -0.000 -0.000 0.000 3/24696 830.0 4.441 4.441 4.441 -0.000 -0.000 0.000 3/24696 840.0 4.388 4.388 4.388 -0.000 -0.000 0.000 3/24696 850.0 4.337 4.337 4.337 -0.000 -0.000 0.000 3/24696 860.0 4.286 4.286 4.286 -0.000 -0.000 0.000 3/24696 870.0 4.237 4.237 4.237 -0.000 -0.000 0.000 3/24696 880.0 4.189 4.189 4.189 -0.000 -0.000 0.000 3/24696 890.0 4.142 4.142 4.142 -0.000 -0.000 0.000 3/24696 900.0 4.096 4.096 4.096 -0.000 -0.000 0.000 3/24696 910.0 4.051 4.051 4.051 -0.000 -0.000 0.000 3/24696 920.0 4.007 4.007 4.007 -0.000 -0.000 0.000 3/24696 930.0 3.964 3.964 3.964 -0.000 -0.000 0.000 3/24696 940.0 3.922 3.922 3.922 -0.000 -0.000 0.000 3/24696 950.0 3.881 3.881 3.881 -0.000 -0.000 0.000 3/24696 960.0 3.840 3.840 3.840 -0.000 -0.000 0.000 3/24696 970.0 3.801 3.801 3.801 -0.000 -0.000 0.000 3/24696 980.0 3.762 3.762 3.762 -0.000 -0.000 0.000 3/24696 990.0 3.724 3.724 3.724 -0.000 -0.000 0.000 3/24696 1000.0 3.687 3.687 3.687 -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 04:29:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|