----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:34]------------------------- 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 3.071133875000000 3.071133875000000 b 3.071133875000000 0.000000000000000 3.071133875000000 c 3.071133875000000 3.071133875000000 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 *3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.142267749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.142267749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.142267749999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 2 6 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 7 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 8 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *9 As 0.25000000000000 0.75000000000000 0.75000000000000 74.922 > 3 10 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 > 3 11 As 0.75000000000000 0.75000000000000 0.25000000000000 74.922 > 3 12 As 0.75000000000000 0.25000000000000 0.75000000000000 74.922 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.284535499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.284535499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.284535499999999 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 2 34 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 2 35 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 2 36 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 2 37 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 2 38 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 2 39 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 2 40 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 2 41 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 42 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 2 43 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 2 44 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 45 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 2 46 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 47 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 48 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 2 49 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 2 50 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 2 51 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 2 52 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 2 53 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 2 54 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 2 55 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 2 56 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 2 57 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 2 58 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 2 59 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 2 60 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 2 61 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 2 62 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 2 63 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 2 64 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 2 *65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 3 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 3 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 3 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 3 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 3 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 3 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 3 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 3 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 3 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 3 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 3 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 3 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 3 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 3 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 3 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 3 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 3 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 3 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 3 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 3 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 3 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 3 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 3 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 3 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 3 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 3 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 3 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 3 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 3 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 3 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 3 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 -------------------------- Born effective charges -------------------------- 1 Li 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 2 Mg 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 3 As -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 ---------------------------------------------------------------------------- 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: 0.027 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- 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 (zz) -0.00000000 (zz) 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 2026-01-08 00:08:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:38]------------------------- 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 3.071133875000000 3.071133875000000 b 3.071133875000000 0.000000000000000 3.071133875000000 c 3.071133875000000 3.071133875000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.284535499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.284535499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.284535499999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 65 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 65 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 65 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 65 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 65 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 65 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 65 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 65 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 65 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 65 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 65 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 65 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 65 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 65 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 65 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 65 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 65 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 65 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 65 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 65 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 65 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 65 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 65 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 65 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 65 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 65 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 65 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 65 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 65 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 65 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 65 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 -------------------------- Born effective charges -------------------------- 1 Li 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 2 Mg 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 3 As -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 ---------------------------------------------------------------------------- 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: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:40]------------------------- 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 3.071133875000000 3.071133875000000 b 3.071133875000000 0.000000000000000 3.071133875000000 c 3.071133875000000 3.071133875000000 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 3 As 0.25000000000000 0.25000000000000 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.284535499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.284535499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.284535499999999 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 As 0.12500000000000 0.37500000000000 0.37500000000000 74.922 > 65 66 As 0.62500000000000 0.37500000000000 0.37500000000000 74.922 > 65 67 As 0.12500000000000 0.87500000000000 0.37500000000000 74.922 > 65 68 As 0.62500000000000 0.87500000000000 0.37500000000000 74.922 > 65 69 As 0.12500000000000 0.37500000000000 0.87500000000000 74.922 > 65 70 As 0.62500000000000 0.37500000000000 0.87500000000000 74.922 > 65 71 As 0.12500000000000 0.87500000000000 0.87500000000000 74.922 > 65 72 As 0.62500000000000 0.87500000000000 0.87500000000000 74.922 > 65 73 As 0.12500000000000 0.12500000000000 0.12500000000000 74.922 > 65 74 As 0.62500000000000 0.12500000000000 0.12500000000000 74.922 > 65 75 As 0.12500000000000 0.62500000000000 0.12500000000000 74.922 > 65 76 As 0.62500000000000 0.62500000000000 0.12500000000000 74.922 > 65 77 As 0.12500000000000 0.12500000000000 0.62500000000000 74.922 > 65 78 As 0.62500000000000 0.12500000000000 0.62500000000000 74.922 > 65 79 As 0.12500000000000 0.62500000000000 0.62500000000000 74.922 > 65 80 As 0.62500000000000 0.62500000000000 0.62500000000000 74.922 > 65 81 As 0.37500000000000 0.37500000000000 0.12500000000000 74.922 > 65 82 As 0.87500000000000 0.37500000000000 0.12500000000000 74.922 > 65 83 As 0.37500000000000 0.87500000000000 0.12500000000000 74.922 > 65 84 As 0.87500000000000 0.87500000000000 0.12500000000000 74.922 > 65 85 As 0.37500000000000 0.37500000000000 0.62500000000000 74.922 > 65 86 As 0.87500000000000 0.37500000000000 0.62500000000000 74.922 > 65 87 As 0.37500000000000 0.87500000000000 0.62500000000000 74.922 > 65 88 As 0.87500000000000 0.87500000000000 0.62500000000000 74.922 > 65 89 As 0.37500000000000 0.12500000000000 0.37500000000000 74.922 > 65 90 As 0.87500000000000 0.12500000000000 0.37500000000000 74.922 > 65 91 As 0.37500000000000 0.62500000000000 0.37500000000000 74.922 > 65 92 As 0.87500000000000 0.62500000000000 0.37500000000000 74.922 > 65 93 As 0.37500000000000 0.12500000000000 0.87500000000000 74.922 > 65 94 As 0.87500000000000 0.12500000000000 0.87500000000000 74.922 > 65 95 As 0.37500000000000 0.62500000000000 0.87500000000000 74.922 > 65 96 As 0.87500000000000 0.62500000000000 0.87500000000000 74.922 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 0.0000000 0.0000000 0.0000000 7.9507110 -------------------------- Born effective charges -------------------------- 1 Li 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 0.0000000 0.0000000 0.0000000 0.8946391 2 Mg 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 0.0000000 0.0000000 0.0000000 1.7877705 3 As -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 0.0000000 0.0000000 0.0000000 -2.6824096 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxz) -0.00000001 (yxz) -0.00000001 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.07, Number of G-points: 307, Lambda: 0.32 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: 1.46e-03 7.40e-04 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 7.498 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.498 ( -0.000 0.000 0.000) 0.000 9.722 ( -0.000 0.000 -0.000) 0.000 9.722 ( -0.000 0.000 0.000) 0.000 9.722 ( -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: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -19.233 19.233 19.233) 33.313 0.695 ( -19.233 19.233 19.233) 33.313 1.116 ( -31.645 31.645 31.645) 54.811 7.512 ( -0.748 0.748 0.748) 1.296 7.512 ( -0.748 0.748 0.748) 1.296 8.877 ( 3.144 -3.144 -3.144) 5.446 9.694 ( 1.527 -1.527 -1.527) 2.646 9.694 ( 1.527 -1.527 -1.527) 2.646 10.181 ( 0.514 -0.514 -0.514) 0.891 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -16.441 16.441 16.441) 28.477 1.321 ( -16.441 16.441 16.441) 28.477 2.196 ( -30.079 30.079 30.079) 52.099 7.541 ( -0.768 0.768 0.768) 1.330 7.541 ( -0.768 0.768 0.768) 1.330 8.713 ( 6.272 -6.272 -6.272) 10.863 9.624 ( 2.350 -2.350 -2.350) 4.070 9.624 ( 2.350 -2.350 -2.350) 4.070 10.170 ( -0.157 0.157 0.157) 0.273 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -12.681 12.681 12.681) 21.964 1.831 ( -12.681 12.681 12.681) 21.964 3.199 ( -27.103 27.103 27.103) 46.944 7.559 ( -0.248 0.248 0.248) 0.429 7.559 ( -0.248 0.248 0.248) 0.429 8.446 ( 8.788 -8.788 -8.788) 15.222 9.540 ( 2.388 -2.388 -2.388) 4.136 9.540 ( 2.388 -2.388 -2.388) 4.136 10.207 ( -2.068 2.068 2.068) 3.582 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -8.812 8.812 8.812) 15.263 2.205 ( -8.812 8.812 8.812) 15.263 4.058 ( -21.676 21.676 21.676) 37.544 7.561 ( 0.077 -0.077 -0.077) 0.134 7.561 ( 0.077 -0.077 -0.077) 0.134 8.128 ( 8.841 -8.841 -8.841) 15.313 9.462 ( 2.055 -2.055 -2.055) 3.560 9.462 ( 2.055 -2.055 -2.055) 3.560 10.311 ( -3.688 3.688 3.688) 6.389 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( -5.403 5.403 5.403) 9.359 2.451 ( -5.403 5.403 5.403) 9.359 4.673 ( -13.126 13.126 13.126) 22.735 7.560 ( -0.049 0.049 0.049) 0.085 7.560 ( -0.049 0.049 0.049) 0.085 7.875 ( 5.124 -5.124 -5.124) 8.875 9.397 ( 1.624 -1.624 -1.624) 2.812 9.397 ( 1.624 -1.624 -1.624) 2.812 10.445 ( -3.661 3.661 3.661) 6.342 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -2.543 2.543 2.543) 4.405 2.589 ( -2.543 2.543 2.543) 4.405 4.974 ( -4.630 4.630 4.630) 8.020 7.565 ( -0.196 0.196 0.196) 0.340 7.565 ( -0.196 0.196 0.196) 0.340 7.779 ( 0.801 -0.801 -0.801) 1.387 9.351 ( 0.976 -0.976 -0.976) 1.691 9.351 ( 0.976 -0.976 -0.976) 1.691 10.549 ( -2.126 2.126 2.126) 3.683 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -0.000 0.000 0.000) 0.000 2.632 ( -0.000 0.000 0.000) 0.000 5.045 ( -0.000 0.000 0.000) 0.000 7.569 ( -0.000 0.000 0.000) 0.000 7.569 ( -0.000 0.000 0.000) 0.000 7.774 ( -0.000 0.000 0.000) 0.000 9.333 ( -0.000 0.000 0.000) 0.000 9.333 ( -0.000 0.000 0.000) 0.000 10.586 ( -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: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 -0.000 33.099) 33.099 0.786 ( 0.000 -0.000 33.099) 33.099 1.294 ( 0.000 -0.000 54.056) 54.056 7.449 ( -0.000 0.000 -4.132) 4.132 7.449 ( -0.000 0.000 -4.132) 4.132 8.868 ( -0.000 0.000 -6.083) 6.083 9.712 ( -0.000 0.000 -0.823) 0.823 9.712 ( -0.000 0.000 -0.823) 0.823 10.221 ( 0.000 -0.000 3.124) 3.124 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -8.599 8.599 27.610) 30.170 1.310 ( -10.112 10.112 28.661) 32.031 2.081 ( -15.171 15.171 45.179) 50.014 7.414 ( -2.002 2.002 -6.192) 6.808 7.477 ( -5.712 5.712 -5.844) 9.971 8.732 ( 3.290 -3.290 -10.195) 11.207 9.663 ( 3.027 -3.027 -0.278) 4.290 9.681 ( 1.705 -1.705 -0.702) 2.511 10.230 ( 2.809 -2.809 5.582) 6.851 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -8.864 8.864 21.316) 24.729 1.840 ( -7.968 7.968 24.958) 27.384 2.976 ( -20.963 20.963 34.546) 45.523 7.393 ( -3.280 3.280 -8.157) 9.383 7.535 ( -4.984 4.984 -6.397) 9.519 8.488 ( 5.492 -5.492 -13.748) 15.791 9.579 ( 4.307 -4.307 0.863) 6.153 9.625 ( 2.702 -2.702 0.160) 3.825 10.248 ( 1.733 -1.733 7.379) 7.775 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -6.563 6.563 16.279) 18.739 2.249 ( -4.123 4.123 21.054) 21.846 3.820 ( -21.005 21.005 24.946) 38.791 7.377 ( -4.186 4.186 -9.340) 11.058 7.553 ( -3.401 3.401 -7.037) 8.524 8.177 ( 6.201 -6.201 -15.109) 17.470 9.492 ( 4.482 -4.482 2.051) 6.662 9.563 ( 3.242 -3.242 1.222) 4.745 10.326 ( -0.409 0.409 8.346) 8.366 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -3.561 3.561 12.598) 13.567 2.524 ( -0.646 0.646 17.149) 17.173 4.492 ( -15.947 15.947 14.842) 26.999 7.376 ( -5.131 5.131 -9.257) 11.762 7.539 ( -2.693 2.693 -7.183) 8.131 7.884 ( 3.713 -3.713 -13.830) 14.793 9.425 ( 3.844 -3.844 3.325) 6.373 9.502 ( 3.599 -3.599 1.849) 5.415 10.446 ( -1.468 1.468 7.555) 7.835 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( -0.521 0.521 9.849) 9.877 2.686 ( 2.093 -2.093 13.779) 14.093 4.884 ( -7.950 7.950 5.189) 12.382 7.404 ( -5.884 5.884 -7.987) 11.534 7.512 ( -2.262 2.262 -7.942) 8.563 7.714 ( -1.717 1.717 -10.532) 10.808 9.392 ( 2.989 -2.989 4.652) 6.285 9.439 ( 3.632 -3.632 1.815) 5.448 10.552 ( -0.980 0.980 5.313) 5.490 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 2.312 -2.312 7.385) 8.076 2.753 ( 4.416 -4.416 11.042) 12.686 5.017 ( -2.161 2.161 -0.553) 3.105 7.452 ( -2.987 2.987 -12.229) 12.938 7.460 ( -5.749 5.749 -5.974) 10.089 7.697 ( -3.847 3.847 -6.035) 8.125 9.380 ( 2.884 -2.884 1.347) 4.295 9.392 ( 2.061 -2.061 5.401) 6.138 10.607 ( 0.491 -0.491 3.032) 3.110 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 4.901 -4.901 4.807) 8.436 2.738 ( 6.817 -6.817 8.686) 12.977 4.994 ( 1.828 -1.828 -4.640) 5.311 7.383 ( -4.477 4.477 -14.198) 15.546 7.525 ( -4.527 4.527 -3.501) 7.296 7.719 ( -3.116 3.116 -3.787) 5.811 9.342 ( 1.255 -1.255 0.715) 1.914 9.419 ( 0.990 -0.990 5.152) 5.339 10.599 ( 2.542 -2.542 1.569) 3.922 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 7.513 -7.513 1.976) 10.807 2.635 ( 9.634 -9.634 6.401) 15.054 4.786 ( 8.910 -8.910 -11.668) 17.173 7.337 ( -5.570 5.570 -13.551) 15.674 7.586 ( -2.821 2.821 -0.704) 4.051 7.788 ( -5.438 5.438 0.253) 7.695 9.340 ( -0.681 0.681 0.041) 0.964 9.465 ( -0.027 0.027 4.625) 4.625 10.526 ( 4.765 -4.765 0.737) 6.779 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 10.581 -10.581 -1.049) 15.001 2.433 ( 13.059 -13.059 3.927) 18.881 4.291 ( 18.112 -18.112 -18.646) 31.682 7.325 ( -6.036 6.036 -12.019) 14.742 7.639 ( -1.033 1.033 1.806) 2.323 7.993 ( -9.536 9.536 4.395) 14.183 9.373 ( -2.375 2.375 -0.484) 3.394 9.528 ( -0.671 0.671 4.788) 4.881 10.404 ( 5.925 -5.925 0.361) 8.387 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 14.338 -14.338 -3.700) 20.612 2.113 ( 17.061 -17.061 1.130) 24.154 3.545 ( 25.643 -25.643 -20.379) 41.598 7.334 ( -5.794 5.794 -10.283) 13.149 7.669 ( 0.953 -0.953 2.944) 3.238 8.297 ( -10.948 10.948 4.979) 16.263 9.438 ( -3.685 3.685 -0.580) 5.244 9.605 ( -0.755 0.755 5.416) 5.520 10.278 ( 4.867 -4.867 0.410) 6.895 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 18.552 -18.552 -4.480) 26.616 1.667 ( 21.037 -21.037 -1.363) 29.782 2.665 ( 31.399 -31.399 -15.207) 46.936 7.355 ( -4.886 4.886 -7.159) 9.949 7.656 ( 2.788 -2.788 2.097) 4.466 8.585 ( -9.390 9.390 2.955) 13.605 9.528 ( -4.342 4.342 -0.229) 6.145 9.678 ( -0.323 0.323 4.388) 4.412 10.202 ( 2.133 -2.133 0.654) 3.086 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 22.262 -22.262 0.000) 31.484 1.127 ( 23.598 -23.598 0.000) 33.372 1.776 ( 36.014 -36.014 0.000) 50.932 7.407 ( -3.611 3.611 -0.000) 5.106 7.593 ( 3.386 -3.386 0.000) 4.789 8.788 ( -6.369 6.369 -0.000) 9.007 9.625 ( -3.820 3.820 -0.000) 5.403 9.711 ( -0.181 0.181 -0.000) 0.256 10.185 ( 0.127 -0.127 0.000) 0.180 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.000 -0.000 30.081) 30.081 1.524 ( 0.000 -0.000 30.081) 30.081 2.480 ( 0.000 -0.000 47.223) 47.223 7.310 ( -0.000 0.000 -7.750) 7.750 7.310 ( -0.000 0.000 -7.750) 7.750 8.618 ( -0.000 0.000 -15.745) 15.745 9.690 ( -0.000 0.000 -0.919) 0.919 9.690 ( -0.000 0.000 -0.919) 0.919 10.375 ( 0.000 -0.000 10.736) 10.736 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -3.552 3.552 26.257) 26.733 1.963 ( -7.341 7.341 26.827) 28.766 3.084 ( -7.518 7.518 39.779) 41.176 7.231 ( -1.731 1.731 -9.336) 9.652 7.284 ( -5.707 5.707 -10.127) 12.950 8.378 ( 2.359 -2.359 -20.169) 20.443 9.665 ( 1.508 -1.508 0.347) 2.161 9.667 ( 1.137 -1.137 -0.344) 1.644 10.465 ( 4.529 -4.529 14.570) 15.916 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -3.623 3.623 21.489) 22.092 2.419 ( -5.489 5.489 24.087) 25.307 3.726 ( -12.778 12.778 28.942) 34.121 7.172 ( -3.179 3.179 -10.560) 11.477 7.303 ( -6.700 6.700 -12.149) 15.407 8.058 ( 3.221 -3.221 -22.880) 23.329 9.633 ( 2.919 -2.919 2.959) 5.079 9.633 ( 1.878 -1.878 0.605) 2.724 10.524 ( 5.349 -5.349 15.929) 17.634 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -2.053 2.053 17.630) 17.867 2.757 ( -0.574 0.574 21.874) 21.889 4.317 ( -13.941 13.941 17.262) 26.204 7.138 ( -4.750 4.750 -10.868) 12.777 7.313 ( -6.315 6.315 -11.765) 14.770 7.720 ( 1.950 -1.950 -23.667) 23.827 9.593 ( 2.579 -2.579 1.253) 3.856 9.597 ( 4.273 -4.273 5.380) 8.091 10.591 ( 4.030 -4.030 14.162) 15.266 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 0.334 -0.334 14.705) 14.713 2.961 ( 3.570 -3.570 19.601) 20.241 4.738 ( -9.898 9.898 6.496) 15.432 7.146 ( -6.506 6.506 -10.106) 13.667 7.320 ( -4.140 4.140 -11.315) 12.740 7.458 ( -3.718 3.718 -20.559) 21.220 9.540 ( 3.272 -3.272 1.313) 4.810 9.560 ( 4.558 -4.558 5.942) 8.767 10.657 ( 2.916 -2.916 10.755) 11.518 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 3.137 -3.137 12.051) 12.842 3.058 ( 6.466 -6.466 17.426) 19.680 4.932 ( -4.456 4.456 -0.653) 6.336 7.189 ( -3.217 3.217 -19.257) 19.787 7.206 ( -7.886 7.886 -8.625) 14.098 7.467 ( -7.836 7.836 -8.664) 14.066 9.473 ( 3.549 -3.549 1.073) 5.133 9.524 ( 3.623 -3.623 4.261) 6.664 10.700 ( 2.720 -2.720 7.741) 8.644 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( 5.935 -5.935 9.180) 12.439 3.070 ( 8.798 -8.798 15.403) 19.801 4.954 ( -0.400 0.400 -4.895) 4.928 7.074 ( -5.455 5.455 -17.642) 19.255 7.306 ( -8.263 8.263 -6.760) 13.501 7.545 ( -6.279 6.279 -6.545) 11.032 9.407 ( 2.998 -2.998 0.920) 4.339 9.494 ( 1.842 -1.842 1.652) 3.084 10.709 ( 3.387 -3.387 5.906) 7.604 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 8.496 -8.496 5.978) 13.420 3.005 ( 11.269 -11.269 13.357) 20.794 4.820 ( 5.113 -5.113 -10.174) 12.482 7.033 ( -6.534 6.534 -13.625) 16.463 7.427 ( -7.603 7.603 -4.426) 11.627 7.624 ( -6.530 6.530 -3.939) 10.040 9.361 ( 1.706 -1.706 0.810) 2.546 9.485 ( -0.388 0.388 0.170) 0.575 10.674 ( 5.006 -5.006 4.495) 8.386 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 10.988 -10.988 2.686) 15.770 2.850 ( 14.266 -14.266 10.588) 22.784 4.462 ( 13.201 -13.201 -14.430) 23.596 7.051 ( -6.376 6.376 -9.463) 13.072 7.552 ( -6.083 6.083 -1.746) 8.779 7.789 ( -9.843 9.843 -0.154) 13.921 9.348 ( 0.072 -0.072 0.474) 0.485 9.520 ( -2.279 2.279 0.521) 3.265 10.578 ( 6.823 -6.823 2.899) 10.075 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 13.683 -13.683 0.157) 19.351 2.577 ( 17.674 -17.674 5.848) 25.670 3.902 ( 20.983 -20.983 -11.536) 31.837 7.105 ( -5.720 5.720 -5.447) 9.753 7.658 ( -3.496 3.496 0.190) 4.948 8.060 ( -12.178 12.178 1.314) 17.273 9.370 ( -1.750 1.750 0.031) 2.475 9.597 ( -3.089 3.089 1.369) 4.578 10.435 ( 7.247 -7.247 1.259) 10.327 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 16.515 -16.515 0.000) 23.356 2.162 ( 20.548 -20.548 0.000) 29.059 3.264 ( 27.217 -27.217 0.000) 38.491 7.197 ( -5.140 5.140 -0.000) 7.269 7.703 ( -0.006 0.006 -0.000) 0.009 8.353 ( -11.742 11.742 -0.000) 16.605 9.432 ( -3.546 3.546 -0.000) 5.015 9.674 ( -2.202 2.202 -0.000) 3.115 10.291 ( 5.259 -5.259 0.000) 7.437 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 0.000 -0.000 25.619) 25.619 2.174 ( 0.000 -0.000 25.619) 25.619 3.465 ( 0.000 -0.000 37.173) 37.173 7.097 ( -0.000 0.000 -10.305) 10.305 7.097 ( -0.000 0.000 -10.305) 10.305 8.142 ( -0.000 0.000 -24.639) 24.639 9.676 ( -0.000 0.000 -0.126) 0.126 9.676 ( -0.000 0.000 -0.126) 0.126 10.721 ( 0.000 -0.000 18.564) 18.564 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -1.331 1.331 22.370) 22.449 2.540 ( -6.276 6.276 22.577) 24.259 3.899 ( -3.200 3.200 29.980) 30.320 6.991 ( -1.559 1.559 -11.057) 11.275 7.026 ( -4.364 4.364 -11.671) 13.203 7.819 ( 1.534 -1.534 -27.083) 27.170 9.669 ( 0.761 -0.761 0.551) 1.209 9.680 ( -0.009 0.009 0.920) 0.920 10.884 ( 5.526 -5.526 20.635) 22.065 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -1.162 1.162 18.937) 19.008 2.937 ( -5.530 5.530 20.121) 21.587 4.298 ( -5.846 5.846 20.124) 21.756 6.916 ( -3.222 3.222 -11.131) 12.028 7.016 ( -6.535 6.535 -11.943) 15.102 7.460 ( 1.611 -1.611 -27.466) 27.560 9.652 ( 1.520 -1.520 1.006) 2.373 9.692 ( 0.587 -0.587 1.900) 2.073 10.953 ( 8.594 -8.594 20.000) 23.403 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 0.097 -0.097 15.996) 15.997 3.237 ( -0.549 0.549 18.853) 18.869 4.621 ( -6.764 6.764 9.219) 13.285 6.888 ( -5.221 5.221 -10.233) 12.619 7.059 ( -8.063 8.063 -9.762) 15.011 7.127 ( -0.171 0.171 -25.731) 25.732 9.618 ( 2.420 -2.420 0.878) 3.534 9.684 ( 2.077 -2.077 1.592) 3.340 10.961 ( 8.925 -8.925 16.756) 20.978 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 2.323 -2.323 13.138) 13.542 3.404 ( 4.339 -4.339 17.796) 18.824 4.814 ( -4.892 4.892 0.623) 6.947 6.875 ( -2.696 2.696 -22.209) 22.534 6.924 ( -7.263 7.263 -8.607) 13.401 7.170 ( -9.164 9.164 -7.095) 14.775 9.560 ( 3.153 -3.153 0.452) 4.482 9.630 ( 3.189 -3.189 -0.168) 4.514 10.937 ( 7.600 -7.600 12.538) 16.514 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( 5.126 -5.126 9.921) 12.287 3.459 ( 7.748 -7.748 16.208) 19.565 4.870 ( -1.909 1.909 -4.377) 5.143 6.741 ( -5.450 5.450 -17.027) 18.691 7.023 ( -8.739 8.739 -6.696) 14.056 7.300 ( -8.126 8.126 -5.898) 12.917 9.488 ( 3.262 -3.262 0.252) 4.620 9.543 ( 2.784 -2.784 -2.098) 4.461 10.903 ( 6.030 -6.030 8.762) 12.227 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 7.908 -7.908 6.304) 12.838 3.423 ( 10.261 -10.261 13.580) 19.874 4.797 ( 2.254 -2.254 -7.800) 8.426 6.729 ( -7.188 7.188 -10.698) 14.758 7.169 ( -9.336 9.336 -4.516) 13.954 7.412 ( -7.125 7.125 -4.457) 11.018 9.421 ( 2.657 -2.657 0.356) 3.774 9.471 ( 0.769 -0.769 -2.447) 2.678 10.854 ( 5.465 -5.465 5.496) 9.484 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 10.297 -10.297 2.667) 14.804 3.288 ( 12.794 -12.794 8.466) 19.976 4.580 ( 8.374 -8.374 -7.783) 14.171 6.810 ( -7.194 7.194 -4.967) 11.321 7.346 ( -8.987 8.987 -2.001) 12.866 7.556 ( -8.787 8.787 -1.628) 12.533 9.375 ( 1.628 -1.628 0.335) 2.326 9.462 ( -1.814 1.814 -1.133) 2.804 10.766 ( 6.292 -6.292 2.486) 9.239 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 12.224 -12.224 0.000) 17.288 3.008 ( 15.609 -15.609 0.000) 22.075 4.255 ( 15.031 -15.031 0.000) 21.256 6.937 ( -6.192 6.192 -0.000) 8.757 7.528 ( -7.224 7.224 -0.000) 10.216 7.786 ( -11.429 11.429 -0.000) 16.162 9.355 ( 0.254 -0.254 0.000) 0.359 9.521 ( -3.473 3.473 -0.000) 4.911 10.619 ( 7.455 -7.455 0.000) 10.543 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 0.000 -0.000 20.312) 20.312 2.710 ( 0.000 -0.000 20.312) 20.312 4.203 ( 0.000 -0.000 26.346) 26.346 6.843 ( -0.000 0.000 -11.242) 11.242 6.843 ( -0.000 0.000 -11.242) 11.242 7.509 ( -0.000 0.000 -28.862) 28.862 9.686 ( 0.000 -0.000 1.013) 1.013 9.686 ( 0.000 -0.000 1.013) 1.013 11.204 ( 0.000 -0.000 21.957) 21.957 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -0.613 0.613 17.336) 17.358 3.004 ( -5.868 5.868 17.191) 19.089 4.479 ( -0.160 0.160 20.165) 20.166 6.732 ( -1.600 1.600 -10.846) 11.080 6.759 ( -3.787 3.787 -11.000) 12.235 7.163 ( 0.784 -0.784 -28.284) 28.305 9.692 ( 0.771 -0.771 1.335) 1.724 9.706 ( -0.348 0.348 1.263) 1.356 11.381 ( 6.322 -6.322 21.053) 22.872 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -0.479 0.479 14.397) 14.413 3.342 ( -6.501 6.501 14.428) 17.108 4.671 ( -0.042 0.042 12.258) 12.258 6.671 ( -3.522 3.522 -9.519) 10.743 6.752 ( -5.671 5.671 -13.333) 15.560 6.849 ( -1.121 1.121 -20.992) 21.051 9.677 ( 1.766 -1.766 1.065) 2.715 9.717 ( 0.508 -0.508 0.307) 0.781 11.406 ( 10.648 -10.648 17.954) 23.434 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( 0.735 -0.735 11.337) 11.385 3.612 ( -2.638 2.638 12.931) 13.458 4.769 ( -0.408 0.408 4.074) 4.115 6.566 ( -2.075 2.075 -20.658) 20.865 6.679 ( -5.670 5.670 -7.398) 10.910 6.888 ( -8.758 8.758 -5.520) 13.560 9.633 ( 2.743 -2.743 0.421) 3.902 9.679 ( 2.260 -2.260 -1.525) 3.541 11.323 ( 11.732 -11.732 13.360) 21.301 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 3.042 -3.042 7.806) 8.913 3.755 ( 2.649 -2.649 11.586) 12.177 4.793 ( -0.664 0.664 -1.779) 2.011 6.441 ( -4.627 4.627 -13.726) 15.206 6.762 ( -7.587 7.587 -5.002) 11.839 7.045 ( -8.826 8.826 -3.709) 13.021 9.564 ( 3.233 -3.233 -0.015) 4.572 9.584 ( 3.367 -3.367 -2.679) 5.464 11.192 ( 10.046 -10.046 8.364) 16.486 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 5.884 -5.884 3.852) 9.170 3.757 ( 6.934 -6.934 7.855) 12.565 4.760 ( 0.740 -0.740 -3.703) 3.848 6.462 ( -6.975 6.975 -6.259) 11.682 6.912 ( -8.940 8.940 -2.552) 12.898 7.200 ( -7.594 7.594 -2.331) 10.989 9.482 ( 2.619 -2.619 -1.970) 4.195 9.490 ( 3.051 -3.051 -0.021) 4.314 11.058 ( 7.520 -7.520 3.769) 11.283 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 8.502 -8.502 0.000) 12.023 3.607 ( 10.107 -10.107 0.000) 14.294 4.680 ( 4.072 -4.072 0.000) 5.758 6.604 ( -7.867 7.867 -0.000) 11.126 7.114 ( -9.587 9.587 -0.000) 13.558 7.357 ( -7.418 7.418 -0.000) 10.491 9.425 ( 2.456 -2.456 0.000) 3.473 9.434 ( 0.350 -0.350 0.000) 0.494 10.924 ( 6.114 -6.114 0.000) 8.647 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.115 ( 0.000 -0.000 14.444) 14.444 3.115 ( 0.000 -0.000 14.444) 14.444 4.704 ( 0.000 -0.000 17.119) 17.119 6.591 ( -0.000 0.000 -9.992) 9.992 6.591 ( -0.000 0.000 -9.992) 9.992 6.847 ( -0.000 0.000 -26.959) 26.959 9.719 ( 0.000 -0.000 1.641) 1.641 9.719 ( 0.000 -0.000 1.641) 1.641 11.695 ( 0.000 -0.000 19.285) 19.285 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( -0.596 0.596 11.289) 11.320 3.334 ( -5.559 5.559 10.981) 13.505 4.853 ( 2.201 -2.201 12.285) 12.673 6.505 ( -1.844 1.844 -8.226) 8.630 6.507 ( -1.319 1.319 -14.744) 14.861 6.581 ( -3.052 3.052 -16.074) 16.643 9.725 ( 1.073 -1.073 1.386) 2.056 9.734 ( 0.373 -0.373 1.061) 1.185 11.817 ( 6.933 -6.933 15.566) 18.396 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.399 ( -0.514 0.514 7.930) 7.963 3.599 ( -7.340 7.340 7.532) 12.825 4.885 ( 4.126 -4.126 6.330) 8.609 6.312 ( -1.124 1.124 -16.131) 16.209 6.491 ( -3.952 3.952 -5.608) 7.917 6.632 ( -8.090 8.090 -4.621) 12.338 9.698 ( 2.271 -2.271 0.681) 3.284 9.714 ( 1.842 -1.842 -0.385) 2.633 11.746 ( 11.734 -11.734 10.532) 19.655 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( 0.796 -0.796 4.131) 4.281 3.820 ( -4.875 4.875 4.614) 8.295 4.829 ( 3.850 -3.850 1.265) 5.589 6.221 ( -3.238 3.238 -8.006) 9.223 6.559 ( -5.979 5.979 -2.724) 8.883 6.803 ( -9.225 9.225 -1.814) 13.171 9.639 ( 3.107 -3.107 0.109) 4.395 9.642 ( 3.392 -3.392 -1.104) 4.922 11.543 ( 12.854 -12.854 5.044) 18.866 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.448 ( 3.185 -3.185 0.000) 4.504 3.899 ( 1.043 -1.043 0.000) 1.475 4.765 ( 1.716 -1.716 0.000) 2.426 6.277 ( -5.464 5.464 -0.000) 7.728 6.703 ( -7.664 7.664 -0.000) 10.839 7.001 ( -8.516 8.516 -0.000) 12.043 9.547 ( 3.772 -3.772 0.000) 5.334 9.564 ( 3.299 -3.299 0.000) 4.665 11.293 ( 10.720 -10.720 0.000) 15.161 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.375 ( 0.000 -0.000 7.728) 7.728 3.375 ( 0.000 -0.000 7.728) 7.728 5.015 ( 0.000 -0.000 9.770) 9.770 6.310 ( -0.000 0.000 -17.909) 17.909 6.399 ( -0.000 0.000 -6.089) 6.089 6.399 ( -0.000 0.000 -6.089) 6.089 9.754 ( 0.000 -0.000 1.229) 1.229 9.754 ( 0.000 -0.000 1.229) 1.229 12.058 ( 0.000 -0.000 11.191) 11.191 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.452 ( -0.708 0.708 3.993) 4.117 3.508 ( -5.279 5.279 3.838) 8.394 5.056 ( 3.965 -3.965 4.863) 7.423 6.145 ( -0.275 0.275 -9.533) 9.541 6.369 ( -2.097 2.097 -3.133) 4.314 6.419 ( -5.882 5.882 -2.991) 8.840 9.750 ( 1.359 -1.359 0.586) 2.009 9.752 ( 1.203 -1.203 0.408) 1.749 12.071 ( 7.254 -7.254 5.717) 11.744 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.493 ( -0.590 0.590 -0.000) 0.834 3.687 ( -7.603 7.603 -0.000) 10.753 4.961 ( 5.814 -5.814 0.000) 8.222 6.114 ( -1.759 1.759 -0.000) 2.488 6.424 ( -4.165 4.165 -0.000) 5.890 6.579 ( -8.795 8.795 -0.000) 12.438 9.707 ( 2.520 -2.520 0.000) 3.564 9.708 ( 2.609 -2.609 0.000) 3.689 11.872 ( 12.072 -12.072 0.000) 17.072 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.466 ( 0.000 -0.000 0.000) 0.000 3.466 ( 0.000 -0.000 0.000) 0.000 5.138 ( 0.000 -0.000 0.000) 0.000 6.085 ( 0.000 -0.000 0.000) 0.000 6.325 ( 0.000 -0.000 0.000) 0.000 6.325 ( 0.000 -0.000 0.000) 0.000 9.770 ( 0.000 -0.000 0.000) 0.000 9.770 ( 0.000 -0.000 0.000) 0.000 12.191 ( 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: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.000 12.139 25.362) 28.117 1.726 ( 0.000 15.550 26.304) 30.557 2.703 ( 0.000 18.643 40.342) 44.442 7.283 ( -0.000 -2.345 -6.990) 7.373 7.514 ( 0.000 13.247 -8.656) 15.824 8.551 ( -0.000 -5.724 -14.794) 15.863 9.590 ( -0.000 -7.643 0.126) 7.644 9.703 ( 0.000 0.355 -0.154) 0.387 10.287 ( 0.000 -4.497 9.098) 10.149 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -0.273 11.034 20.960) 23.688 2.202 ( -0.467 13.419 23.435) 27.009 3.412 ( -11.163 19.383 31.058) 38.274 7.204 ( -5.867 -2.814 -8.022) 10.329 7.546 ( 0.470 11.647 -10.629) 15.775 8.271 ( 1.905 -6.768 -18.157) 19.471 9.506 ( -0.668 -8.474 1.042) 8.564 9.681 ( 3.713 -1.600 1.693) 4.383 10.355 ( 1.556 -1.757 10.890) 11.140 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 0.993 8.699 16.894) 19.028 2.569 ( 3.810 8.851 20.668) 22.804 4.096 ( -16.030 17.262 20.805) 31.429 7.160 ( -9.213 -2.931 -8.896) 13.138 7.529 ( 0.130 8.231 -10.980) 13.723 7.951 ( 1.858 -5.660 -19.391) 20.285 9.436 ( -1.300 -7.994 1.487) 8.234 9.631 ( 5.301 -3.626 4.431) 7.803 10.461 ( 1.975 1.625 10.308) 10.621 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 3.346 5.871 13.845) 15.406 2.805 ( 7.518 4.987 17.696) 19.863 4.626 ( -13.583 11.441 10.387) 20.574 7.145 ( -12.156 -2.843 -9.031) 15.408 7.486 ( -1.287 3.705 -10.137) 10.869 7.683 ( -1.015 -0.439 -17.564) 17.599 9.385 ( -1.880 -6.463 1.019) 6.808 9.585 ( 6.097 -3.826 6.759) 9.874 10.570 ( 2.357 2.656 7.955) 8.711 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 6.099 2.914 11.381) 13.237 2.931 ( 10.248 2.217 14.932) 18.246 4.909 ( -7.373 4.568 2.028) 8.908 7.171 ( -15.059 -2.501 -8.246) 17.350 7.383 ( -3.925 0.095 -15.170) 15.670 7.594 ( -4.309 4.201 -8.879) 10.726 9.353 ( -2.186 -3.802 -0.289) 4.395 9.559 ( 7.222 -2.313 8.165) 11.144 10.643 ( 2.837 1.670 5.263) 6.207 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 8.861 0.000 8.861) 12.531 2.971 ( 12.535 -0.000 12.535) 17.728 4.983 ( -2.645 0.000 -2.645) 3.740 7.225 ( -11.640 0.000 -11.640) 16.461 7.287 ( -11.609 0.000 -11.609) 16.417 7.602 ( -5.584 0.000 -5.584) 7.897 9.342 ( -1.641 0.000 -1.641) 2.321 9.552 ( 8.240 0.000 8.240) 11.653 10.666 ( 3.567 0.000 3.567) 5.045 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 0.000 6.873 23.959) 24.925 2.311 ( 0.000 10.995 23.566) 26.005 3.570 ( 0.000 9.191 33.289) 34.535 7.088 ( -0.000 -0.960 -9.667) 9.715 7.256 ( -0.000 12.021 -12.491) 17.336 8.095 ( -0.000 -3.920 -23.846) 24.166 9.594 ( -0.000 -6.633 0.050) 6.633 9.721 ( 0.000 2.678 1.633) 3.136 10.604 ( 0.000 -8.194 17.511) 19.334 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 2.937 6.809 20.378) 21.686 2.723 ( -2.653 9.213 20.953) 23.042 4.056 ( -6.664 10.184 23.693) 26.636 6.988 ( -4.653 -1.070 -10.303) 11.356 7.251 ( -0.756 12.207 -13.158) 17.964 7.752 ( 0.692 -4.010 -25.633) 25.954 9.520 ( -2.338 -8.706 0.288) 9.019 9.763 ( 4.004 2.469 4.192) 6.301 10.690 ( 2.968 -8.379 17.323) 19.471 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 4.283 5.368 17.181) 18.502 3.040 ( 2.202 4.247 19.358) 19.941 4.488 ( -10.059 9.485 12.737) 18.798 6.930 ( -8.588 -1.139 -10.599) 13.689 7.260 ( -1.612 10.535 -10.801) 15.173 7.416 ( -0.795 -1.002 -25.351) 25.383 9.452 ( -4.119 -10.034 0.231) 10.849 9.779 ( 7.507 1.394 6.044) 9.737 10.747 ( 3.781 -6.568 14.149) 16.051 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 6.372 3.081 14.451) 16.091 3.224 ( 6.940 -0.198 17.855) 19.158 4.780 ( -8.187 5.973 3.239) 10.639 6.921 ( -12.849 -1.165 -9.799) 16.201 7.119 ( -3.078 -0.191 -22.101) 22.315 7.344 ( -3.369 12.031 -8.552) 15.141 9.386 ( -4.831 -9.892 -0.544) 11.022 9.764 ( 9.948 1.559 6.132) 11.790 10.778 ( 3.576 -4.959 10.134) 11.835 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( 9.079 0.308 11.621) 14.751 3.300 ( 10.199 -3.329 16.116) 19.360 4.898 ( -4.287 1.982 -2.577) 5.380 6.932 ( -7.001 1.836 -18.012) 19.412 6.987 ( -15.785 0.149 -9.934) 18.651 7.429 ( -3.660 8.473 -5.733) 10.865 9.326 ( -4.797 -7.548 -1.744) 9.111 9.731 ( 11.650 3.628 4.850) 13.130 10.786 ( 3.193 -4.154 7.200) 8.904 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 11.877 -2.507 8.444) 14.787 3.289 ( 12.532 -5.906 13.981) 19.683 4.873 ( -0.187 -1.871 -6.668) 6.928 6.857 ( -8.218 4.163 -15.008) 17.610 7.109 ( -18.641 1.000 -6.055) 19.625 7.477 ( -4.565 2.416 -4.836) 7.075 9.289 ( -4.364 -3.273 -2.570) 6.030 9.696 ( 12.742 6.613 3.612) 14.803 10.774 ( 3.596 -3.956 5.330) 7.549 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 14.456 -4.945 5.101) 16.107 3.192 ( 14.581 -8.945 10.889) 20.277 4.689 ( 6.358 -7.041 -10.244) 13.962 6.867 ( -9.226 4.379 -9.674) 14.067 7.295 ( -17.112 3.455 -3.141) 17.737 7.507 ( -10.342 -2.297 -2.902) 10.984 9.294 ( -3.567 1.159 -2.423) 4.465 9.678 ( 12.550 9.036 3.034) 15.759 10.727 ( 5.645 -4.115 3.583) 7.851 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 16.991 -6.845 2.026) 18.430 2.983 ( 16.740 -12.835 5.821) 21.883 4.332 ( 15.355 -12.308 -8.831) 21.570 6.936 ( -8.808 3.665 -4.892) 10.721 7.455 ( -11.513 -1.712 -0.944) 11.678 7.666 ( -20.893 2.260 -0.379) 21.018 9.340 ( -2.238 4.474 -1.339) 5.178 9.684 ( 10.255 9.289 2.206) 14.011 10.628 ( 8.752 -3.559 1.738) 9.606 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 19.470 -8.547 0.000) 21.264 2.636 ( 19.533 -15.839 0.000) 25.148 3.878 ( 24.197 -16.149 0.000) 29.091 7.043 ( -8.060 3.064 -0.000) 8.623 7.530 ( -12.291 -8.089 -0.000) 14.714 7.971 ( -21.106 6.325 -0.000) 22.033 9.415 ( -0.337 6.958 -0.000) 6.966 9.698 ( 5.773 6.282 -0.000) 8.532 10.491 ( 11.161 -1.148 0.000) 11.220 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( 0.000 5.450 20.185) 20.908 2.809 ( 0.000 8.073 19.035) 20.676 4.232 ( 0.000 2.927 23.594) 23.775 6.843 ( -0.000 -0.173 -11.150) 11.151 6.967 ( -0.000 9.971 -11.840) 15.479 7.479 ( -0.000 -2.481 -28.141) 28.251 9.602 ( -0.000 -6.926 0.798) 6.972 9.762 ( 0.000 5.746 1.621) 5.970 11.063 ( 0.000 -11.015 21.071) 23.777 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 4.820 5.779 16.838) 18.443 3.165 ( -5.330 7.111 16.856) 19.056 4.506 ( -2.578 2.684 15.177) 15.627 6.735 ( -4.595 -0.544 -11.182) 12.101 6.978 ( -0.991 13.121 -9.997) 16.525 7.127 ( -0.013 -2.215 -26.741) 26.832 9.532 ( -2.831 -9.729 0.853) 10.169 9.834 ( 4.098 6.941 1.634) 8.224 11.123 ( 3.998 -14.219 18.872) 23.965 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 5.740 4.404 13.951) 15.716 3.452 ( -0.914 2.787 15.618) 15.891 4.701 ( -4.069 2.609 6.067) 7.757 6.683 ( -9.640 -0.826 -10.502) 14.279 6.823 ( -1.718 -0.202 -23.436) 23.499 7.068 ( -1.686 15.011 -6.172) 16.318 9.457 ( -4.327 -11.631 0.190) 12.411 9.858 ( 8.282 7.030 0.835) 10.895 11.094 ( 5.188 -14.431 14.730) 21.263 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 7.760 2.097 10.855) 13.507 3.610 ( 4.417 -2.184 14.613) 15.422 4.801 ( -3.544 1.843 -0.888) 4.092 6.616 ( -5.345 2.294 -18.645) 19.531 6.715 ( -13.780 -0.819 -7.934) 15.922 7.205 ( -1.526 14.408 -4.035) 15.040 9.367 ( -4.780 -11.791 -0.978) 12.761 9.830 ( 11.816 7.745 0.063) 14.129 11.025 ( 4.224 -12.281 10.128) 16.469 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( 10.530 -0.694 7.277) 12.819 3.644 ( 8.221 -6.132 12.385) 16.080 4.805 ( -1.209 -0.186 -4.786) 4.940 6.551 ( -7.682 4.593 -12.118) 15.065 6.820 ( -17.924 -0.017 -5.268) 18.682 7.323 ( -1.137 10.002 -3.288) 10.590 9.282 ( -5.005 -9.357 -1.752) 10.755 9.778 ( 14.172 9.751 0.077) 17.203 10.953 ( 2.922 -9.277 6.079) 11.470 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( 13.326 -3.277 3.454) 14.151 3.562 ( 10.623 -9.426 7.633) 16.123 4.713 ( 3.159 -3.538 -5.279) 7.096 6.611 ( -9.466 5.411 -5.471) 12.199 7.006 ( -19.512 2.203 -2.426) 19.785 7.394 ( -3.396 3.811 -1.988) 5.478 9.239 ( -5.209 -4.776 -1.360) 7.197 9.737 ( 15.133 11.893 0.498) 19.254 10.877 ( 3.149 -6.831 2.694) 7.990 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 15.647 -5.218 0.000) 16.495 3.344 ( 13.069 -12.285 0.000) 17.937 4.540 ( 9.226 -7.643 0.000) 11.981 6.752 ( -9.563 4.694 -0.000) 10.653 7.255 ( -17.499 4.647 -0.000) 18.106 7.472 ( -10.994 -1.297 -0.000) 11.071 9.262 ( -4.650 0.116 -0.000) 4.652 9.711 ( 14.148 12.250 -0.000) 18.714 10.774 ( 5.505 -5.205 0.000) 7.576 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 0.000 6.119 13.871) 15.161 3.195 ( 0.000 5.997 14.548) 15.735 4.676 ( 0.000 -1.866 14.940) 15.056 6.585 ( -0.000 -0.564 -10.651) 10.666 6.720 ( 0.000 10.218 -9.872) 14.208 6.841 ( -0.000 -0.233 -24.749) 24.750 9.630 ( -0.000 -7.362 1.494) 7.512 9.791 ( 0.000 5.858 0.782) 5.910 11.537 ( 0.000 -12.964 18.624) 22.691 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.351 ( 4.887 5.607 11.192) 13.438 3.495 ( -6.582 7.221 11.190) 14.856 4.778 ( 0.653 -3.283 8.609) 9.237 6.475 ( -4.821 -1.250 -12.922) 13.849 6.560 ( -1.321 0.406 -17.524) 17.578 6.813 ( -0.642 15.308 -5.232) 16.191 9.556 ( -2.123 -10.366 1.043) 10.633 9.844 ( 4.245 7.004 -0.504) 8.206 11.521 ( 4.608 -17.409 14.398) 23.057 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.460 ( 5.849 4.160 7.900) 10.673 3.744 ( -3.584 4.217 9.008) 10.572 4.795 ( 0.779 -2.868 2.432) 3.840 6.342 ( -3.995 1.535 -14.685) 15.296 6.503 ( -10.078 -1.182 -6.434) 12.015 6.971 ( -0.319 17.469 -2.450) 17.642 9.460 ( -2.979 -12.341 0.037) 12.696 9.844 ( 8.586 8.014 -1.316) 11.819 11.384 ( 5.953 -18.126 9.256) 21.205 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.485 ( 8.079 1.769 4.049) 9.208 3.864 ( 1.814 -1.316 6.249) 6.639 4.766 ( 0.205 -1.538 -1.359) 2.062 6.305 ( -6.232 3.947 -7.096) 10.236 6.583 ( -15.318 -1.236 -3.063) 15.670 7.145 ( 0.554 15.535 -1.275) 15.597 9.347 ( -3.576 -12.378 -0.571) 12.897 9.811 ( 12.290 9.806 -0.849) 15.745 11.201 ( 4.592 -15.328 4.181) 16.539 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( 10.879 -0.959 0.000) 10.921 3.806 ( 6.720 -6.611 0.000) 9.427 4.733 ( 0.821 -1.493 0.000) 1.704 6.408 ( -8.472 5.424 -0.000) 10.060 6.755 ( -18.428 0.032 -0.000) 18.428 7.283 ( 0.161 10.458 -0.000) 10.459 9.259 ( -4.591 -9.714 0.000) 10.744 9.774 ( 14.710 11.702 -0.000) 18.797 11.029 ( 2.877 -10.882 0.000) 11.256 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( 0.000 5.521 7.681) 9.460 3.456 ( 0.000 6.277 7.560) 9.827 4.942 ( 0.000 -5.446 8.083) 9.747 6.291 ( -0.000 -0.905 -15.791) 15.816 6.402 ( -0.000 0.040 -7.524) 7.524 6.579 ( 0.000 13.852 -4.665) 14.617 9.664 ( -0.000 -7.587 1.172) 7.677 9.801 ( 0.000 4.068 0.164) 4.071 11.888 ( -0.000 -14.082 10.853) 17.779 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.531 ( 4.554 5.573 4.040) 8.253 3.672 ( -6.903 7.967 3.874) 11.231 4.917 ( 2.667 -6.820 3.192) 7.989 6.156 ( -2.062 0.725 -8.541) 8.816 6.364 ( -5.817 -1.104 -3.619) 6.939 6.737 ( -0.153 18.175 -1.528) 18.240 9.575 ( -1.200 -10.607 0.451) 10.684 9.828 ( 4.293 5.513 -0.522) 7.007 11.757 ( 4.891 -18.720 5.355) 20.076 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.554 ( 5.790 4.125 0.000) 7.109 3.851 ( -4.756 5.506 -0.000) 7.275 4.823 ( 2.928 -5.302 0.000) 6.056 6.163 ( -4.261 2.490 -0.000) 4.935 6.427 ( -11.271 -1.675 -0.000) 11.394 6.944 ( 0.445 18.498 -0.000) 18.504 9.460 ( -2.101 -12.493 0.000) 12.668 9.825 ( 8.581 7.689 -0.000) 11.522 11.495 ( 6.190 -19.108 0.000) 20.085 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.536 ( 0.000 5.686 0.000) 5.686 3.541 ( 0.000 6.037 0.000) 6.037 5.041 ( -0.000 -7.070 0.000) 7.070 6.087 ( 0.000 0.273 0.000) 0.273 6.317 ( -0.000 -0.707 0.000) 0.707 6.525 ( 0.000 15.485 0.000) 15.485 9.678 ( -0.000 -7.647 0.000) 7.647 9.802 ( 0.000 3.029 0.000) 3.029 12.017 ( -0.000 -14.441 0.000) 14.441 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 0.000 4.606 19.506) 20.043 3.053 ( 0.000 12.197 16.166) 20.252 4.354 ( 0.000 7.408 16.529) 18.113 6.824 ( -0.000 -1.689 -10.654) 10.787 7.240 ( -0.000 10.653 -11.125) 15.403 7.407 ( -0.000 -2.514 -26.209) 26.329 9.398 ( -0.000 -9.299 -0.419) 9.309 9.870 ( 0.000 0.561 6.644) 6.668 10.796 ( 0.000 -8.490 14.863) 17.117 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( 4.171 3.723 16.953) 17.851 3.343 ( 2.702 8.801 14.099) 16.839 4.605 ( -5.115 5.182 8.197) 10.964 6.702 ( -5.057 -2.466 -10.884) 12.252 7.065 ( -1.307 -2.834 -23.396) 23.603 7.290 ( -1.220 11.357 -7.875) 13.874 9.299 ( -2.154 -8.505 -0.947) 8.825 9.927 ( 3.669 -1.712 8.184) 9.130 10.844 ( 1.658 -6.311 10.174) 12.086 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 7.456 2.307 13.969) 16.002 3.514 ( 7.566 4.012 12.980) 15.551 4.771 ( -5.898 2.717 1.069) 6.581 6.641 ( -10.841 -2.872 -9.761) 14.868 6.816 ( -4.089 -0.081 -21.021) 21.415 7.361 ( -2.141 7.313 -3.383) 8.337 9.231 ( -3.039 -5.412 -1.808) 6.464 9.943 ( 6.054 -1.927 8.334) 10.480 10.855 ( 2.544 -3.268 5.933) 7.235 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 10.767 0.000 10.767) 15.226 3.568 ( 11.063 0.000 11.063) 15.645 4.827 ( -3.428 0.000 -3.428) 4.847 6.659 ( -12.314 0.000 -12.314) 17.415 6.687 ( -11.501 0.000 -11.501) 16.265 7.402 ( -2.242 0.000 -2.242) 3.171 9.206 ( -2.734 0.000 -2.734) 3.866 9.944 ( 7.468 0.000 7.468) 10.561 10.855 ( 3.587 -0.000 3.587) 5.073 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.327 ( 0.000 4.471 15.820) 16.439 3.383 ( 0.000 9.622 12.116) 15.472 4.651 ( 0.000 0.255 9.336) 9.339 6.563 ( -0.000 -1.381 -11.355) 11.439 6.803 ( -0.000 -1.479 -24.045) 24.090 7.050 ( 0.000 15.068 -5.538) 16.053 9.404 ( -0.000 -11.063 0.797) 11.092 9.958 ( 0.000 7.209 1.077) 7.289 11.157 ( -0.000 -17.408 15.200) 23.110 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( 6.926 4.785 11.928) 14.599 3.638 ( -1.943 5.381 11.120) 12.506 4.732 ( -1.776 -0.474 3.298) 3.775 6.447 ( -5.705 -1.448 -11.515) 12.932 6.554 ( -2.063 -0.549 -17.520) 17.649 7.186 ( -0.340 14.538 -2.082) 14.690 9.293 ( -1.592 -10.624 0.248) 10.746 10.025 ( 4.452 7.068 0.828) 8.394 11.092 ( 1.470 -16.632 10.242) 19.588 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.558 ( 9.623 3.254 8.224) 13.070 3.782 ( 3.210 -0.252 9.440) 9.974 4.761 ( -2.139 -0.378 -1.416) 2.593 6.381 ( -7.338 1.547 -12.539) 14.610 6.466 ( -9.907 -1.546 -7.156) 12.318 7.317 ( 0.213 9.536 -0.824) 9.574 9.204 ( -1.901 -7.348 -0.636) 7.617 10.046 ( 8.147 7.316 1.378) 11.037 10.998 ( 1.163 -11.875 5.463) 13.123 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.526 ( 12.715 1.048 4.236) 13.443 3.773 ( 7.247 -5.776 5.449) 10.751 4.742 ( -0.235 -0.837 -2.811) 2.942 6.393 ( -8.978 3.259 -6.281) 11.431 6.555 ( -17.021 -0.785 -2.913) 17.287 7.367 ( 0.322 1.132 -0.724) 1.382 9.163 ( -1.671 -1.356 -0.951) 2.353 10.043 ( 10.060 7.184 1.670) 12.474 10.927 ( 1.655 -4.777 2.001) 5.437 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( 15.565 -1.013 0.000) 15.598 3.612 ( 9.922 -9.567 0.000) 13.783 4.686 ( 3.665 -2.288 0.000) 4.320 6.512 ( -10.593 3.289 -0.000) 11.092 6.767 ( -21.462 1.196 -0.000) 21.495 7.335 ( -2.250 -6.714 0.000) 7.081 9.194 ( -1.358 4.674 -0.000) 4.867 10.012 ( 9.838 5.240 0.000) 11.146 10.888 ( 4.969 2.123 0.000) 5.403 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.608 ( 0.000 7.779 7.561) 10.848 3.618 ( -0.000 6.822 8.189) 10.658 4.809 ( -0.000 -5.065 4.623) 6.858 6.276 ( 0.000 -0.350 -13.396) 13.401 6.393 ( 0.000 -0.861 -9.221) 9.261 6.971 ( -0.000 18.137 -1.706) 18.217 9.426 ( 0.000 -11.876 0.903) 11.910 9.947 ( 0.000 8.392 -1.284) 8.489 11.454 ( 0.000 -21.514 9.478) 23.509 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.678 ( 8.024 6.121 4.179) 10.922 3.832 ( -4.465 4.851 4.677) 8.084 4.778 ( 0.573 -4.538 0.876) 4.657 6.180 ( -3.907 1.263 -7.391) 8.455 6.330 ( -5.242 -1.650 -4.129) 6.874 7.164 ( 0.635 16.426 -0.248) 16.440 9.301 ( -0.786 -11.406 0.251) 11.435 10.014 ( 4.643 10.089 -0.784) 11.134 11.271 ( 1.463 -20.888 4.265) 21.369 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.656 ( 10.290 3.926 0.000) 11.014 3.904 ( 1.271 -1.390 0.000) 1.883 4.736 ( -0.150 -1.960 0.000) 1.966 6.226 ( -7.023 2.646 -0.000) 7.505 6.384 ( -11.454 -1.613 -0.000) 11.567 7.310 ( 1.396 10.215 -0.000) 10.310 9.197 ( -1.163 -7.829 0.000) 7.915 10.055 ( 8.662 10.537 -0.000) 13.640 11.068 ( 0.776 -14.801 0.000) 14.821 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.701 ( 0.000 7.674 0.000) 7.674 3.712 ( 0.000 7.701 0.000) 7.701 4.866 ( -0.000 -7.239 0.000) 7.239 6.100 ( 0.000 0.881 0.000) 0.881 6.292 ( -0.000 -1.434 0.000) 1.434 6.954 ( 0.000 19.454 0.000) 19.454 9.438 ( -0.000 -12.096 0.000) 12.096 9.928 ( 0.000 8.090 0.000) 8.090 11.568 ( -0.000 -22.598 0.000) 22.598 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.701 ( -0.000 0.667 10.680) 10.701 3.798 ( -0.000 7.030 5.702) 9.051 4.731 ( -0.000 -1.521 0.621) 1.643 6.268 ( 0.000 -0.772 -10.432) 10.461 6.370 ( 0.000 -0.597 -10.502) 10.519 7.321 ( -0.000 9.303 0.343) 9.310 9.184 ( 0.000 -6.742 0.095) 6.743 10.142 ( 0.000 5.389 2.057) 5.768 11.011 ( 0.000 -12.224 4.922) 13.178 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.763 ( 6.484 0.000 6.484) 9.170 3.883 ( 1.965 0.000 1.965) 2.778 4.723 ( -0.836 -0.000 -0.836) 1.183 6.201 ( -5.930 0.000 -5.930) 8.386 6.304 ( -4.489 0.000 -4.489) 6.349 7.382 ( 0.518 -0.000 0.518) 0.733 9.144 ( -0.248 0.000 -0.248) 0.351 10.188 ( 2.743 0.000 2.743) 3.879 10.962 ( 1.043 -0.000 1.043) 1.475 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.848 ( 0.000 3.898 0.000) 3.898 3.853 ( 0.000 3.503 -0.000) 3.503 4.735 ( -0.000 -3.343 0.000) 3.343 6.124 ( 0.000 0.866 0.000) 0.866 6.258 ( -0.000 -1.113 0.000) 1.113 7.328 ( 0.000 10.124 0.000) 10.124 9.187 ( -0.000 -7.295 0.000) 7.295 10.157 ( 0.000 9.360 0.000) 9.360 11.075 ( -0.000 -15.927 0.000) 15.927 =================== 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 3576.170 3576.170 3576.170 -0.000 0.000 0.000 3/24696 20.0 2627.792 2627.792 2627.792 -0.000 0.000 0.000 3/24696 30.0 1364.335 1364.335 1364.335 -0.000 0.000 0.000 3/24696 40.0 695.830 695.830 695.830 -0.000 0.000 0.000 3/24696 50.0 363.456 363.456 363.456 -0.000 0.000 0.000 3/24696 60.0 207.147 207.147 207.147 -0.000 0.000 0.000 3/24696 70.0 130.927 130.927 130.927 -0.000 0.000 0.000 3/24696 80.0 90.352 90.352 90.352 -0.000 0.000 0.000 3/24696 90.0 66.771 66.771 66.771 -0.000 0.000 0.000 3/24696 100.0 52.009 52.009 52.009 -0.000 0.000 0.000 3/24696 110.0 42.185 42.185 42.185 -0.000 0.000 0.000 3/24696 120.0 35.311 35.311 35.311 -0.000 0.000 0.000 3/24696 130.0 30.296 30.296 30.296 -0.000 0.000 0.000 3/24696 140.0 26.510 26.510 26.510 -0.000 0.000 0.000 3/24696 150.0 23.567 23.567 23.567 -0.000 0.000 0.000 3/24696 160.0 21.221 21.221 21.221 -0.000 0.000 0.000 3/24696 170.0 19.312 19.312 19.312 -0.000 0.000 0.000 3/24696 180.0 17.731 17.731 17.731 -0.000 0.000 0.000 3/24696 190.0 16.400 16.400 16.400 -0.000 0.000 0.000 3/24696 200.0 15.265 15.265 15.265 -0.000 0.000 0.000 3/24696 210.0 14.285 14.285 14.285 -0.000 0.000 0.000 3/24696 220.0 13.430 13.430 13.430 -0.000 0.000 0.000 3/24696 230.0 12.678 12.678 12.678 -0.000 0.000 0.000 3/24696 240.0 12.011 12.011 12.011 -0.000 0.000 0.000 3/24696 250.0 11.415 11.415 11.415 -0.000 0.000 0.000 3/24696 260.0 10.879 10.879 10.879 -0.000 0.000 0.000 3/24696 270.0 10.394 10.394 10.394 -0.000 0.000 0.000 3/24696 280.0 9.953 9.953 9.953 -0.000 0.000 0.000 3/24696 290.0 9.550 9.550 9.550 -0.000 0.000 0.000 3/24696 300.0 9.180 9.180 9.180 -0.000 0.000 0.000 3/24696 310.0 8.840 8.840 8.840 -0.000 0.000 0.000 3/24696 320.0 8.525 8.525 8.525 -0.000 0.000 0.000 3/24696 330.0 8.233 8.233 8.233 -0.000 0.000 0.000 3/24696 340.0 7.961 7.961 7.961 -0.000 0.000 0.000 3/24696 350.0 7.708 7.708 7.708 -0.000 0.000 0.000 3/24696 360.0 7.471 7.471 7.471 -0.000 0.000 0.000 3/24696 370.0 7.249 7.249 7.249 -0.000 0.000 0.000 3/24696 380.0 7.040 7.040 7.040 -0.000 0.000 0.000 3/24696 390.0 6.844 6.844 6.844 -0.000 0.000 0.000 3/24696 400.0 6.658 6.658 6.658 -0.000 0.000 0.000 3/24696 410.0 6.483 6.483 6.483 -0.000 0.000 0.000 3/24696 420.0 6.317 6.317 6.317 -0.000 0.000 0.000 3/24696 430.0 6.160 6.160 6.160 -0.000 0.000 0.000 3/24696 440.0 6.011 6.011 6.011 -0.000 0.000 0.000 3/24696 450.0 5.869 5.869 5.869 -0.000 0.000 0.000 3/24696 460.0 5.734 5.734 5.734 -0.000 0.000 0.000 3/24696 470.0 5.605 5.605 5.605 -0.000 0.000 0.000 3/24696 480.0 5.482 5.482 5.482 -0.000 0.000 0.000 3/24696 490.0 5.364 5.364 5.364 -0.000 0.000 0.000 3/24696 500.0 5.252 5.252 5.252 -0.000 0.000 0.000 3/24696 510.0 5.144 5.144 5.144 -0.000 0.000 0.000 3/24696 520.0 5.041 5.041 5.041 -0.000 0.000 0.000 3/24696 530.0 4.942 4.942 4.942 -0.000 0.000 0.000 3/24696 540.0 4.846 4.846 4.846 -0.000 0.000 0.000 3/24696 550.0 4.755 4.755 4.755 -0.000 0.000 0.000 3/24696 560.0 4.667 4.667 4.667 -0.000 0.000 0.000 3/24696 570.0 4.582 4.582 4.582 -0.000 0.000 0.000 3/24696 580.0 4.501 4.501 4.501 -0.000 0.000 0.000 3/24696 590.0 4.422 4.422 4.422 -0.000 0.000 0.000 3/24696 600.0 4.346 4.346 4.346 -0.000 0.000 0.000 3/24696 610.0 4.273 4.273 4.273 -0.000 0.000 0.000 3/24696 620.0 4.202 4.202 4.202 -0.000 0.000 0.000 3/24696 630.0 4.133 4.133 4.133 -0.000 0.000 0.000 3/24696 640.0 4.067 4.067 4.067 -0.000 0.000 0.000 3/24696 650.0 4.003 4.003 4.003 -0.000 0.000 0.000 3/24696 660.0 3.941 3.941 3.941 -0.000 0.000 0.000 3/24696 670.0 3.881 3.881 3.881 -0.000 0.000 0.000 3/24696 680.0 3.822 3.822 3.822 -0.000 0.000 0.000 3/24696 690.0 3.766 3.766 3.766 -0.000 0.000 0.000 3/24696 700.0 3.711 3.711 3.711 -0.000 0.000 0.000 3/24696 710.0 3.658 3.658 3.658 -0.000 0.000 0.000 3/24696 720.0 3.606 3.606 3.606 -0.000 0.000 0.000 3/24696 730.0 3.556 3.556 3.556 -0.000 0.000 0.000 3/24696 740.0 3.507 3.507 3.507 -0.000 0.000 0.000 3/24696 750.0 3.459 3.459 3.459 -0.000 0.000 0.000 3/24696 760.0 3.413 3.413 3.413 -0.000 0.000 0.000 3/24696 770.0 3.368 3.368 3.368 -0.000 0.000 0.000 3/24696 780.0 3.324 3.324 3.324 -0.000 0.000 0.000 3/24696 790.0 3.282 3.282 3.282 -0.000 0.000 0.000 3/24696 800.0 3.240 3.240 3.240 -0.000 0.000 0.000 3/24696 810.0 3.199 3.199 3.199 -0.000 0.000 0.000 3/24696 820.0 3.160 3.160 3.160 -0.000 0.000 0.000 3/24696 830.0 3.121 3.121 3.121 -0.000 0.000 0.000 3/24696 840.0 3.084 3.084 3.084 -0.000 0.000 0.000 3/24696 850.0 3.047 3.047 3.047 -0.000 0.000 0.000 3/24696 860.0 3.011 3.011 3.011 -0.000 0.000 0.000 3/24696 870.0 2.976 2.976 2.976 -0.000 0.000 0.000 3/24696 880.0 2.942 2.942 2.942 -0.000 0.000 0.000 3/24696 890.0 2.909 2.909 2.909 -0.000 0.000 0.000 3/24696 900.0 2.876 2.876 2.876 -0.000 0.000 0.000 3/24696 910.0 2.844 2.844 2.844 -0.000 0.000 0.000 3/24696 920.0 2.813 2.813 2.813 -0.000 0.000 0.000 3/24696 930.0 2.783 2.783 2.783 -0.000 0.000 0.000 3/24696 940.0 2.753 2.753 2.753 -0.000 0.000 0.000 3/24696 950.0 2.724 2.724 2.724 -0.000 0.000 0.000 3/24696 960.0 2.695 2.695 2.695 -0.000 0.000 0.000 3/24696 970.0 2.667 2.667 2.667 -0.000 0.000 0.000 3/24696 980.0 2.640 2.640 2.640 -0.000 0.000 0.000 3/24696 990.0 2.613 2.613 2.613 -0.000 0.000 0.000 3/24696 1000.0 2.586 2.586 2.586 -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 2026-01-08 00:08:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|