----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:28:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.981674374999999 2.981674374999999 b 2.981674374999999 0.000000000000000 2.981674374999999 c 2.981674374999999 2.981674374999999 0.000000000000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.963348749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.963348749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.963348749999999 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 6 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 7 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 8 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 *9 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 3 10 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 3 11 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 3 12 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.926697499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.926697499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.926697499999998 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 *33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 2 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 2 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 2 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 2 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 2 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 2 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 2 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 2 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 2 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 2 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 2 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 2 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 2 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 2 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 2 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 2 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 2 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 2 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 2 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 2 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 2 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 2 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 2 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 2 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 2 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 2 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 2 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 2 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 2 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 2 *65 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 3 66 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 3 67 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 3 68 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 3 69 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 3 70 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 3 71 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 3 72 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 3 73 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 3 74 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 3 75 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 3 76 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 3 77 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 3 78 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 3 79 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 3 80 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 3 81 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 3 82 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 3 83 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 3 84 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 3 85 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 3 86 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 3 87 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 3 88 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 3 89 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 3 90 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 3 91 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 3 92 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 3 93 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 3 94 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 3 95 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 3 96 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 -------------------------- Born effective charges -------------------------- 1 Li 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 2 Mg 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 3 P -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 ---------------------------------------------------------------------------- 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: 0.034 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.040 --------------------------------- 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:28:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.981674374999999 2.981674374999999 b 2.981674374999999 0.000000000000000 2.981674374999999 c 2.981674374999999 2.981674374999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.926697499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.926697499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.926697499999998 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 65 66 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 65 67 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 65 68 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 65 69 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 65 70 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 65 71 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 65 72 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 65 73 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 65 74 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 65 75 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 65 76 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 65 77 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 65 78 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 65 79 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 65 80 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 65 81 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 65 82 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 65 83 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 65 84 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 65 85 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 65 86 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 65 87 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 65 88 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 65 89 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 65 90 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 65 91 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 65 92 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 65 93 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 65 94 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 65 95 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 65 96 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 -------------------------- Born effective charges -------------------------- 1 Li 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 2 Mg 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 3 P -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 ---------------------------------------------------------------------------- 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 (xyy) -0.00000001 (xyy) -0.00000001 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.981674374999999 2.981674374999999 b 2.981674374999999 0.000000000000000 2.981674374999999 c 2.981674374999999 2.981674374999999 0.000000000000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.926697499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.926697499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.926697499999998 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 1 10 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 1 11 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 1 12 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 1 13 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 1 14 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 1 15 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 18 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 19 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 20 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 21 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 22 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 1 23 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 26 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 27 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 28 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 29 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 33 34 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 33 35 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 33 36 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 33 37 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 33 38 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 33 39 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 33 40 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 33 41 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 33 42 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 33 43 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 33 44 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 33 45 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 33 46 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 33 47 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 33 48 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 33 49 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 33 50 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 33 51 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 33 52 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 33 53 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 33 54 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 33 55 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 33 56 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 33 57 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 33 58 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 33 59 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 33 60 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 33 61 Mg 0.25000000000000 0.25000000000000 0.50000000000000 24.305 > 33 62 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 > 33 63 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 > 33 64 Mg 0.75000000000000 0.75000000000000 0.50000000000000 24.305 > 33 65 P 0.12500000000000 0.37500000000000 0.37500000000000 30.974 > 65 66 P 0.62500000000000 0.37500000000000 0.37500000000000 30.974 > 65 67 P 0.12500000000000 0.87500000000000 0.37500000000000 30.974 > 65 68 P 0.62500000000000 0.87500000000000 0.37500000000000 30.974 > 65 69 P 0.12500000000000 0.37500000000000 0.87500000000000 30.974 > 65 70 P 0.62500000000000 0.37500000000000 0.87500000000000 30.974 > 65 71 P 0.12500000000000 0.87500000000000 0.87500000000000 30.974 > 65 72 P 0.62500000000000 0.87500000000000 0.87500000000000 30.974 > 65 73 P 0.12500000000000 0.12500000000000 0.12500000000000 30.974 > 65 74 P 0.62500000000000 0.12500000000000 0.12500000000000 30.974 > 65 75 P 0.12500000000000 0.62500000000000 0.12500000000000 30.974 > 65 76 P 0.62500000000000 0.62500000000000 0.12500000000000 30.974 > 65 77 P 0.12500000000000 0.12500000000000 0.62500000000000 30.974 > 65 78 P 0.62500000000000 0.12500000000000 0.62500000000000 30.974 > 65 79 P 0.12500000000000 0.62500000000000 0.62500000000000 30.974 > 65 80 P 0.62500000000000 0.62500000000000 0.62500000000000 30.974 > 65 81 P 0.37500000000000 0.37500000000000 0.12500000000000 30.974 > 65 82 P 0.87500000000000 0.37500000000000 0.12500000000000 30.974 > 65 83 P 0.37500000000000 0.87500000000000 0.12500000000000 30.974 > 65 84 P 0.87500000000000 0.87500000000000 0.12500000000000 30.974 > 65 85 P 0.37500000000000 0.37500000000000 0.62500000000000 30.974 > 65 86 P 0.87500000000000 0.37500000000000 0.62500000000000 30.974 > 65 87 P 0.37500000000000 0.87500000000000 0.62500000000000 30.974 > 65 88 P 0.87500000000000 0.87500000000000 0.62500000000000 30.974 > 65 89 P 0.37500000000000 0.12500000000000 0.37500000000000 30.974 > 65 90 P 0.87500000000000 0.12500000000000 0.37500000000000 30.974 > 65 91 P 0.37500000000000 0.62500000000000 0.37500000000000 30.974 > 65 92 P 0.87500000000000 0.62500000000000 0.37500000000000 30.974 > 65 93 P 0.37500000000000 0.12500000000000 0.87500000000000 30.974 > 65 94 P 0.87500000000000 0.12500000000000 0.87500000000000 30.974 > 65 95 P 0.37500000000000 0.62500000000000 0.87500000000000 30.974 > 65 96 P 0.87500000000000 0.62500000000000 0.87500000000000 30.974 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 0.0000000 0.0000000 0.0000000 7.0479943 -------------------------- Born effective charges -------------------------- 1 Li 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 0.0000000 0.0000000 0.0000000 0.8718302 2 Mg 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 0.0000000 0.0000000 0.0000000 1.8010470 3 P -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 0.0000000 0.0000000 0.0000000 -2.6728772 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyy) -0.00000001 (xyy) -0.00000001 (xyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.11, Number of G-points: 307, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 9.268 ( -0.000 0.000 -0.000) 0.000 9.268 ( 0.000 0.000 0.000) 0.000 9.268 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( -0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -26.485 26.485 26.485) 45.874 0.911 ( -26.485 26.485 26.485) 45.874 1.440 ( -42.610 42.610 42.610) 73.803 9.264 ( 0.325 -0.325 -0.325) 0.564 9.264 ( 0.325 -0.325 -0.325) 0.564 10.133 ( 2.366 -2.366 -2.366) 4.098 10.454 ( 0.924 -0.924 -0.924) 1.601 10.454 ( 0.924 -0.924 -0.924) 1.601 12.130 ( 2.294 -2.294 -2.294) 3.974 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.13 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -23.676 23.676 23.676) 41.009 1.756 ( -23.676 23.676 23.676) 41.009 2.849 ( -41.308 41.308 41.308) 71.547 9.239 ( 1.230 -1.230 -1.230) 2.130 9.239 ( 1.230 -1.230 -1.230) 2.130 10.015 ( 4.742 -4.742 -4.742) 8.213 10.416 ( 1.283 -1.283 -1.283) 2.222 10.416 ( 1.283 -1.283 -1.283) 2.222 12.022 ( 4.033 -4.033 -4.033) 6.985 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.20 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -19.668 19.668 19.668) 34.066 2.485 ( -19.668 19.668 19.668) 34.066 4.202 ( -39.283 39.283 39.283) 68.041 9.178 ( 2.410 -2.410 -2.410) 4.174 9.178 ( 2.410 -2.410 -2.410) 4.174 9.810 ( 7.508 -7.508 -7.508) 13.005 10.374 ( 1.172 -1.172 -1.172) 2.030 10.374 ( 1.172 -1.172 -1.172) 2.030 11.873 ( 4.621 -4.621 -4.621) 8.005 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.27 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( -15.179 15.179 15.179) 26.291 3.070 ( -15.179 15.179 15.179) 26.291 5.471 ( -36.098 36.098 36.098) 62.523 9.084 ( 3.066 -3.066 -3.066) 5.310 9.084 ( 3.066 -3.066 -3.066) 5.310 9.512 ( 10.104 -10.104 -10.104) 17.500 10.337 ( 1.044 -1.044 -1.044) 1.808 10.337 ( 1.044 -1.044 -1.044) 1.808 11.721 ( 4.401 -4.401 -4.401) 7.623 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.33 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( -10.732 10.732 10.732) 18.588 3.504 ( -10.732 10.732 10.732) 18.588 6.593 ( -30.082 30.082 30.082) 52.103 8.982 ( 2.852 -2.852 -2.852) 4.940 8.982 ( 2.852 -2.852 -2.852) 4.940 9.164 ( 9.826 -9.826 -9.826) 17.019 10.303 ( 0.993 -0.993 -0.993) 1.720 10.303 ( 0.993 -0.993 -0.993) 1.720 11.572 ( 4.696 -4.696 -4.696) 8.134 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.40 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.792 ( -6.436 6.436 6.436) 11.148 3.792 ( -6.436 6.436 6.436) 11.148 7.416 ( -17.621 17.621 17.621) 30.521 8.900 ( 1.941 -1.941 -1.941) 3.361 8.900 ( 1.941 -1.941 -1.941) 3.361 8.927 ( 3.113 -3.113 -3.113) 5.392 10.272 ( 0.804 -0.804 -0.804) 1.393 10.272 ( 0.804 -0.804 -0.804) 1.393 11.402 ( 5.285 -5.285 -5.285) 9.154 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.47 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: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.936 ( -2.156 2.156 2.156) 3.734 3.936 ( -2.156 2.156 2.156) 3.734 7.744 ( -3.342 3.342 3.342) 5.789 8.856 ( 0.675 -0.675 -0.675) 1.170 8.856 ( 0.675 -0.675 -0.675) 1.170 8.955 ( -2.590 2.590 2.590) 4.487 10.252 ( 0.322 -0.322 -0.322) 0.557 10.252 ( 0.322 -0.322 -0.322) 0.557 11.250 ( 2.914 -2.914 -2.914) 5.046 ======================= Grid point 16 (9/120) ======================= 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: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.000 -0.000 44.480) 44.480 1.014 ( 0.000 -0.000 44.480) 44.480 1.692 ( 0.000 -0.000 74.539) 74.539 9.220 ( -0.000 0.000 -4.315) 4.315 9.220 ( -0.000 0.000 -4.315) 4.315 10.056 ( -0.000 0.000 -10.417) 10.417 10.476 ( 0.000 -0.000 0.503) 0.503 10.476 ( 0.000 -0.000 0.503) 0.503 12.192 ( 0.000 -0.000 2.015) 2.015 ======================= Grid point 17 (10/120) ======================= q-point: ( 0.13 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -12.889 12.889 37.369) 41.578 1.716 ( -15.588 15.588 38.609) 44.459 2.730 ( -19.664 19.664 64.552) 70.287 9.166 ( -0.553 0.553 -6.456) 6.503 9.207 ( -2.874 2.874 -6.045) 7.284 9.925 ( -0.855 0.855 -15.408) 15.455 10.452 ( 2.584 -2.584 1.330) 3.889 10.469 ( 1.291 -1.291 1.049) 2.106 12.139 ( 6.182 -6.182 2.614) 9.126 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.20 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -14.541 14.541 29.409) 35.886 2.466 ( -13.974 13.974 34.659) 39.897 3.930 ( -28.282 28.282 52.215) 65.773 9.096 ( -0.564 0.564 -8.401) 8.439 9.180 ( -0.901 0.901 -7.063) 7.177 9.744 ( -0.063 0.063 -18.822) 18.822 10.403 ( 3.350 -3.350 2.042) 5.158 10.447 ( 2.049 -2.049 1.955) 3.496 12.002 ( 8.044 -8.044 2.267) 11.599 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.27 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -12.608 12.608 22.949) 29.061 3.095 ( -9.457 9.457 30.630) 33.423 5.131 ( -31.532 31.532 41.798) 61.119 9.005 ( -0.393 0.393 -9.674) 9.690 9.088 ( 0.898 -0.898 -8.888) 8.978 9.504 ( 2.390 -2.390 -19.530) 19.821 10.351 ( 3.317 -3.317 2.136) 5.155 10.423 ( 2.539 -2.539 2.814) 4.562 11.845 ( 7.945 -7.945 2.059) 11.423 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.33 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -9.322 9.322 18.031) 22.337 3.569 ( -4.751 4.751 25.826) 26.686 6.244 ( -30.564 30.564 31.339) 53.390 8.904 ( -0.637 0.637 -10.049) 10.089 8.947 ( 1.176 -1.176 -12.371) 12.482 9.221 ( 4.442 -4.442 -15.026) 16.286 10.305 ( 2.767 -2.767 1.963) 4.378 10.395 ( 3.016 -3.016 3.278) 5.380 11.693 ( 7.650 -7.650 1.490) 10.921 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.40 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.763 ( -5.339 5.339 14.330) 16.197 3.887 ( -0.550 0.550 20.540) 20.555 7.140 ( -23.540 23.540 17.322) 37.527 8.756 ( 0.346 -0.346 -16.925) 16.932 8.817 ( -1.565 1.565 -9.539) 9.793 9.040 ( 1.743 -1.743 -3.338) 4.149 10.274 ( 2.050 -2.050 2.204) 3.641 10.360 ( 3.361 -3.361 3.239) 5.751 11.528 ( 8.057 -8.057 0.480) 11.405 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.47 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.975 ( -0.807 0.807 11.099) 11.157 4.056 ( 3.235 -3.235 15.114) 15.791 7.617 ( -10.085 10.085 0.946) 14.293 8.619 ( -5.018 5.018 -16.090) 17.586 8.768 ( -2.974 2.974 -8.236) 9.247 9.058 ( -1.165 1.165 5.446) 5.690 10.262 ( 1.348 -1.348 2.357) 3.031 10.320 ( 3.204 -3.204 2.820) 5.337 11.362 ( 7.037 -7.037 1.791) 10.111 ======================= Grid point 23 (16/120) ======================= q-point: (-0.47 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.045 ( 4.024 -4.024 7.725) 9.594 4.082 ( 6.922 -6.922 9.858) 13.893 7.698 ( -1.950 1.950 -7.203) 7.713 8.592 ( -7.517 7.517 -14.871) 18.280 8.768 ( -4.365 4.365 -6.321) 8.835 9.112 ( 2.997 -2.997 4.097) 5.895 10.264 ( 0.227 -0.227 1.149) 1.193 10.285 ( 2.350 -2.350 2.266) 4.022 11.305 ( 2.102 -2.102 7.724) 8.277 ======================= Grid point 24 (17/120) ======================= q-point: (-0.40 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.967 ( 8.803 -8.803 4.054) 13.093 3.968 ( 10.685 -10.685 5.150) 15.964 7.510 ( 8.575 -8.575 -17.948) 21.661 8.636 ( -9.120 9.120 -9.135) 15.805 8.820 ( -5.380 5.380 -4.011) 8.602 9.046 ( 3.814 -3.814 2.958) 6.152 10.268 ( 1.095 -1.095 1.701) 2.300 10.285 ( -1.200 1.200 0.695) 1.833 11.420 ( -1.626 1.626 11.353) 11.583 ======================= Grid point 25 (18/120) ======================= q-point: (-0.33 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.721 ( 14.653 -14.653 1.254) 20.760 3.742 ( 13.439 -13.439 0.182) 19.006 6.874 ( 23.830 -23.830 -28.520) 44.149 8.782 ( -9.466 9.466 -4.936) 14.267 8.916 ( -5.875 5.875 -1.522) 8.447 9.101 ( -4.820 4.820 6.503) 9.421 10.273 ( -0.019 0.019 1.078) 1.079 10.328 ( -1.457 1.457 1.448) 2.518 11.586 ( -1.845 1.845 10.310) 10.635 ======================= Grid point 26 (19/120) ======================= q-point: (-0.27 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 19.054 -19.054 -1.957) 27.017 3.370 ( 18.111 -18.111 -3.610) 25.865 5.883 ( 33.603 -33.603 -31.120) 56.805 8.914 ( -7.342 7.342 -4.515) 11.322 9.042 ( -5.584 5.584 0.776) 7.935 9.367 ( -10.504 10.504 6.712) 16.301 10.290 ( -0.788 0.788 0.335) 1.163 10.378 ( -0.968 0.968 2.625) 2.960 11.729 ( -1.820 1.820 8.370) 8.756 ======================= Grid point 27 (20/120) ======================= q-point: (-0.20 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 23.890 -23.890 -4.574) 34.094 2.853 ( 22.946 -22.946 -6.500) 33.096 4.722 ( 39.835 -39.835 -28.168) 62.985 9.018 ( -6.357 6.357 -4.373) 9.998 9.171 ( -4.136 4.136 2.153) 6.233 9.662 ( -10.076 10.076 3.495) 14.672 10.315 ( -1.491 1.491 -0.325) 2.133 10.427 ( -0.288 0.288 3.405) 3.429 11.865 ( -2.769 2.769 6.894) 7.929 ======================= Grid point 28 (21/120) ======================= q-point: (-0.13 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: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 28.579 -28.579 -5.518) 40.792 2.209 ( 27.761 -27.761 -6.676) 39.823 3.499 ( 45.101 -45.101 -19.558) 66.714 9.101 ( -5.188 5.188 -3.638) 8.189 9.261 ( -1.757 1.757 1.818) 3.079 9.887 ( -7.947 7.947 0.861) 11.272 10.353 ( -2.286 2.286 -0.416) 3.260 10.464 ( 0.114 -0.114 2.699) 2.703 12.002 ( -3.420 3.420 4.670) 6.723 ======================= Grid point 29 (22/120) ======================= 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: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 31.725 -31.725 0.000) 44.867 1.494 ( 31.652 -31.652 0.000) 44.763 2.311 ( 49.692 -49.692 0.000) 70.275 9.177 ( -3.782 3.782 -0.000) 5.348 9.288 ( 0.186 -0.186 0.000) 0.264 10.042 ( -5.608 5.608 -0.000) 7.931 10.406 ( -2.486 2.486 -0.000) 3.515 10.477 ( 0.179 -0.179 0.000) 0.253 12.103 ( -2.854 2.854 -0.000) 4.037 ======================= Grid point 32 (23/120) ======================= q-point: ( 0.13 0.13 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| 1.972 ( 0.000 -0.000 40.873) 40.873 1.972 ( 0.000 -0.000 40.873) 40.873 3.306 ( 0.000 -0.000 69.186) 69.186 9.077 ( -0.000 0.000 -8.395) 8.395 9.077 ( -0.000 0.000 -8.395) 8.395 9.717 ( -0.000 0.000 -19.472) 19.472 10.496 ( 0.000 -0.000 1.338) 1.338 10.496 ( 0.000 -0.000 1.338) 1.338 12.259 ( 0.000 -0.000 3.993) 3.993 ======================= Grid point 33 (24/120) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -6.236 6.236 36.088) 37.150 2.566 ( -11.869 11.869 36.678) 40.336 4.159 ( -9.646 9.646 61.521) 63.015 8.978 ( -0.490 0.490 -10.276) 10.299 9.017 ( -3.308 3.308 -10.657) 11.638 9.485 ( -0.609 0.609 -23.288) 23.304 10.495 ( 1.787 -1.787 2.446) 3.518 10.503 ( 0.943 -0.943 2.063) 2.456 12.229 ( 6.753 -6.753 5.201) 10.874 ======================= Grid point 34 (25/120) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( -7.624 7.624 29.915) 31.799 3.234 ( -11.621 11.621 33.167) 37.016 5.082 ( -17.166 17.166 49.073) 54.749 8.869 ( -0.781 0.781 -11.815) 11.867 8.950 ( -1.881 1.881 -12.785) 13.059 9.233 ( -1.718 1.718 -25.653) 25.768 10.476 ( 3.146 -3.146 4.159) 6.090 10.503 ( 1.623 -1.623 2.930) 3.722 12.101 ( 9.805 -9.805 6.002) 15.109 ======================= Grid point 35 (26/120) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( -6.575 6.575 24.745) 26.435 3.789 ( -5.871 5.871 30.342) 31.457 6.000 ( -22.432 22.432 34.509) 46.875 8.753 ( -1.204 1.204 -12.666) 12.780 8.794 ( 0.694 -0.694 -17.974) 18.001 9.018 ( -3.015 3.015 -20.622) 21.058 10.447 ( 4.352 -4.352 5.785) 8.447 10.495 ( 2.329 -2.329 3.473) 4.787 11.938 ( 10.389 -10.389 5.606) 15.726 ======================= Grid point 36 (27/120) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.859 ( -4.119 4.119 20.896) 21.693 4.168 ( 0.348 -0.348 26.564) 26.568 6.809 ( -22.274 22.274 17.981) 36.271 8.544 ( 0.434 -0.434 -22.152) 22.161 8.646 ( -2.139 2.139 -12.664) 13.021 8.927 ( -4.128 4.128 -9.608) 11.243 10.414 ( 4.787 -4.787 6.547) 9.418 10.473 ( 3.105 -3.105 3.463) 5.592 11.762 ( 10.333 -10.333 4.306) 15.234 ======================= Grid point 37 (28/120) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.128 ( -0.457 0.457 17.672) 17.684 4.373 ( 5.319 -5.319 21.754) 23.017 7.336 ( -14.862 14.862 0.456) 21.023 8.330 ( -2.901 2.901 -19.358) 19.788 8.573 ( -3.728 3.728 -11.833) 12.954 8.993 ( -6.287 6.287 -0.347) 8.897 10.377 ( 4.507 -4.507 5.077) 8.149 10.434 ( 3.641 -3.641 3.068) 5.994 11.584 ( 9.399 -9.399 4.716) 14.104 ======================= Grid point 38 (29/120) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.266 ( 4.176 -4.176 14.230) 15.407 4.424 ( 9.219 -9.219 16.653) 21.149 7.505 ( -6.430 6.430 -10.213) 13.674 8.258 ( -7.149 7.149 -14.011) 17.278 8.554 ( -5.696 5.696 -10.301) 13.077 9.132 ( -3.611 3.611 1.245) 5.257 10.315 ( 3.716 -3.716 0.503) 5.280 10.384 ( 3.550 -3.550 2.665) 5.683 11.490 ( 5.324 -5.324 9.465) 12.095 ======================= Grid point 39 (30/120) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.255 ( 9.130 -9.130 10.223) 16.468 4.339 ( 12.631 -12.631 12.193) 21.627 7.419 ( 1.351 -1.351 -16.888) 16.995 8.325 ( -9.721 9.721 -7.830) 15.822 8.599 ( -7.514 7.514 -8.161) 13.398 9.134 ( 2.678 -2.678 -1.215) 3.978 10.255 ( 0.070 -0.070 -2.003) 2.005 10.340 ( 2.792 -2.792 2.417) 4.630 11.556 ( 0.925 -0.925 13.021) 13.087 ======================= Grid point 40 (31/120) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.087 ( 13.812 -13.812 5.852) 20.391 4.136 ( 16.082 -16.082 8.855) 24.406 7.015 ( 14.996 -14.996 -23.334) 31.532 8.503 ( -10.988 10.988 -3.588) 15.948 8.705 ( -8.752 8.752 -5.468) 13.531 9.082 ( -0.445 0.445 0.782) 1.004 10.273 ( -2.936 2.936 -1.300) 4.351 10.315 ( 1.778 -1.778 2.109) 3.282 11.693 ( -0.154 0.154 11.497) 11.499 ======================= Grid point 41 (32/120) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.772 ( 18.100 -18.100 1.776) 25.659 3.817 ( 19.985 -19.985 5.995) 28.891 6.264 ( 27.549 -27.549 -23.121) 45.304 8.691 ( -8.702 8.702 -2.997) 12.667 8.862 ( -9.080 9.080 -2.553) 13.092 9.206 ( -8.189 8.189 2.886) 11.936 10.305 ( 0.934 -0.934 1.431) 1.947 10.341 ( -3.482 3.482 0.174) 4.928 11.804 ( -0.103 0.103 7.883) 7.884 ======================= Grid point 42 (33/120) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( 22.112 -22.112 -0.789) 31.280 3.371 ( 24.242 -24.242 2.596) 34.382 5.329 ( 35.808 -35.808 -14.988) 52.812 8.832 ( -6.791 6.791 -2.197) 9.852 9.041 ( -8.017 8.017 -0.327) 11.342 9.455 ( -10.713 10.713 1.582) 15.232 10.303 ( 0.175 -0.175 0.485) 0.544 10.420 ( -2.589 2.589 1.036) 3.805 11.883 ( -1.219 1.219 4.142) 4.486 ======================= Grid point 43 (34/120) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 25.699 -25.699 0.000) 36.344 2.798 ( 27.826 -27.826 0.000) 39.352 4.370 ( 41.709 -41.709 0.000) 58.985 8.958 ( -5.819 5.819 -0.000) 8.229 9.193 ( -5.236 5.236 -0.000) 7.405 9.694 ( -9.699 9.699 -0.000) 13.717 10.313 ( -1.002 1.002 -0.000) 1.417 10.468 ( -1.058 1.058 -0.000) 1.496 11.955 ( -2.943 2.943 -0.000) 4.162 ======================= Grid point 48 (35/120) ======================= q-point: ( 0.20 0.20 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| 2.830 ( 0.000 -0.000 35.709) 35.709 2.830 ( 0.000 -0.000 35.709) 35.709 4.752 ( 0.000 -0.000 59.327) 59.327 8.848 ( -0.000 0.000 -11.888) 11.888 8.848 ( -0.000 0.000 -11.888) 11.888 9.208 ( -0.000 0.000 -25.318) 25.318 10.538 ( 0.000 -0.000 2.474) 2.474 10.538 ( 0.000 -0.000 2.474) 2.474 12.370 ( 0.000 -0.000 5.893) 5.893 ======================= Grid point 49 (36/120) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.249 ( -3.104 3.104 31.771) 32.073 3.335 ( -10.014 10.014 31.921) 34.921 5.421 ( -4.367 4.367 50.156) 50.534 8.713 ( -0.495 0.495 -13.238) 13.256 8.744 ( -2.787 2.787 -13.474) 14.039 8.917 ( -0.063 0.063 -26.401) 26.401 10.561 ( 0.826 -0.826 3.475) 3.666 10.562 ( 0.699 -0.699 3.094) 3.248 12.366 ( 6.468 -6.468 6.954) 11.491 ======================= Grid point 50 (37/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.661 ( -3.965 3.965 27.347) 27.916 3.924 ( -11.147 11.147 28.174) 32.284 6.053 ( -8.776 8.776 36.098) 38.172 8.577 ( -1.033 1.033 -13.997) 14.073 8.586 ( 1.098 -1.098 -22.688) 22.741 8.706 ( -5.024 5.024 -16.346) 17.823 10.575 ( 1.424 -1.424 3.452) 3.996 10.579 ( 1.841 -1.841 4.773) 5.437 12.253 ( 10.422 -10.422 7.421) 16.501 ======================= Grid point 51 (38/120) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.029 ( -3.297 3.297 23.617) 24.073 4.414 ( -5.443 5.443 24.923) 26.085 6.607 ( -13.088 13.088 18.142) 25.918 8.300 ( 0.803 -0.803 -22.713) 22.741 8.452 ( -1.837 1.837 -13.899) 14.140 8.696 ( -6.532 6.532 -8.620) 12.635 10.571 ( 2.322 -2.322 3.231) 4.607 10.578 ( 3.361 -3.361 5.203) 7.048 12.079 ( 12.044 -12.044 6.791) 18.336 ======================= Grid point 52 (39/120) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.327 ( -1.142 1.142 20.321) 20.385 4.710 ( 1.895 -1.895 20.955) 21.125 7.011 ( -13.404 13.404 -0.026) 18.956 8.073 ( -1.209 1.209 -17.414) 17.497 8.356 ( -3.132 3.132 -12.912) 13.651 8.813 ( -8.424 8.424 -0.764) 11.938 10.536 ( 4.849 -4.849 3.262) 7.593 10.542 ( 3.179 -3.179 2.576) 5.181 11.884 ( 11.564 -11.564 6.651) 17.654 ======================= Grid point 53 (40/120) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.521 ( 2.590 -2.590 16.673) 17.070 4.808 ( 7.503 -7.503 16.175) 19.344 7.202 ( -9.542 9.542 -10.820) 17.297 7.985 ( -4.786 4.786 -10.041) 12.109 8.310 ( -4.988 4.988 -11.167) 13.209 9.013 ( -7.568 7.568 1.595) 10.821 10.425 ( 6.030 -6.030 -1.323) 8.630 10.490 ( 3.569 -3.569 1.942) 5.408 11.744 ( 8.051 -8.051 8.993) 14.509 ======================= Grid point 54 (41/120) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.573 ( 7.411 -7.411 12.236) 16.111 4.752 ( 11.206 -11.206 11.860) 19.794 7.217 ( -3.884 3.884 -13.372) 14.456 8.049 ( -8.052 8.052 -4.997) 12.435 8.334 ( -7.160 7.160 -8.755) 13.386 9.128 ( -1.800 1.800 -1.154) 2.795 10.268 ( 4.137 -4.137 -3.819) 6.986 10.432 ( 3.267 -3.267 1.617) 4.895 11.735 ( 3.050 -3.050 10.841) 11.668 ======================= Grid point 55 (42/120) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.461 ( 12.322 -12.322 7.273) 18.883 4.582 ( 14.145 -14.145 8.596) 21.772 7.043 ( 6.584 -6.584 -14.218) 16.996 8.222 ( -10.739 10.739 -2.289) 15.359 8.435 ( -9.135 9.135 -5.736) 14.135 9.093 ( 1.648 -1.648 -1.788) 2.937 10.199 ( -1.153 1.153 -2.341) 2.854 10.384 ( 2.508 -2.508 1.411) 3.817 11.814 ( 0.560 -0.560 8.837) 8.872 ======================= Grid point 56 (43/120) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.191 ( 16.538 -16.538 2.713) 23.545 4.308 ( 17.452 -17.452 5.009) 25.184 6.600 ( 19.556 -19.556 -11.084) 29.795 8.451 ( -10.746 10.746 -1.141) 15.241 8.609 ( -10.345 10.345 -2.485) 14.839 9.092 ( -3.181 3.181 0.201) 4.502 10.247 ( -4.093 4.093 -0.692) 5.829 10.350 ( 1.758 -1.758 0.890) 2.640 11.881 ( 0.422 -0.422 4.570) 4.609 ======================= Grid point 57 (44/120) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.796 ( 19.816 -19.816 0.000) 28.023 3.904 ( 21.280 -21.280 0.000) 30.094 5.978 ( 29.272 -29.272 0.000) 41.396 8.656 ( -8.181 8.181 -0.000) 11.570 8.829 ( -10.175 10.175 -0.000) 14.390 9.237 ( -8.948 8.948 -0.000) 12.655 10.323 ( 1.150 -1.150 0.000) 1.627 10.343 ( -4.345 4.345 -0.000) 6.145 11.897 ( 0.206 -0.206 0.000) 0.291 ======================= Grid point 64 (45/120) ======================= q-point: ( 0.27 0.27 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| 3.563 ( 0.000 -0.000 29.839) 29.839 3.563 ( 0.000 -0.000 29.839) 29.839 5.909 ( 0.000 -0.000 42.641) 42.641 8.553 ( -0.000 0.000 -14.285) 14.285 8.553 ( -0.000 0.000 -14.285) 14.285 8.636 ( -0.000 0.000 -24.156) 24.156 10.606 ( 0.000 -0.000 3.471) 3.471 10.606 ( 0.000 -0.000 3.471) 3.471 12.521 ( 0.000 -0.000 7.510) 7.510 ======================= Grid point 65 (46/120) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.901 ( -1.793 1.793 26.433) 26.554 3.985 ( -8.759 8.759 26.052) 28.847 6.329 ( -1.279 1.279 28.758) 28.815 8.360 ( 1.435 -1.435 -20.439) 20.540 8.397 ( -0.632 0.632 -14.731) 14.759 8.451 ( -3.714 3.714 -12.750) 13.789 10.638 ( 0.712 -0.712 3.648) 3.785 10.645 ( 0.181 -0.181 3.884) 3.892 12.535 ( 6.384 -6.384 7.999) 12.062 ======================= Grid point 66 (47/120) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.227 ( -2.514 2.514 22.954) 23.228 4.481 ( -10.510 10.510 21.435) 26.084 6.604 ( -3.599 3.599 11.124) 12.234 8.105 ( 2.206 -2.206 -16.864) 17.150 8.257 ( -1.446 1.446 -14.236) 14.382 8.465 ( -6.722 6.722 -5.344) 10.905 10.651 ( 1.646 -1.646 3.250) 3.997 10.675 ( 1.201 -1.201 3.468) 3.862 12.425 ( 10.961 -10.961 7.785) 17.347 ======================= Grid point 67 (48/120) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.517 ( -1.970 1.970 19.493) 19.691 4.881 ( -5.430 5.430 16.460) 18.163 6.760 ( -7.280 7.280 -3.710) 10.944 7.906 ( 0.917 -0.917 -11.428) 11.502 8.149 ( -2.490 2.490 -12.687) 13.166 8.624 ( -8.631 8.631 1.920) 12.357 10.635 ( 2.676 -2.676 2.350) 4.454 10.653 ( 3.401 -3.401 1.156) 4.947 12.238 ( 12.735 -12.735 7.264) 19.420 ======================= Grid point 68 (49/120) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.736 ( 0.265 -0.265 15.451) 15.456 5.074 ( 1.891 -1.891 11.286) 11.599 6.867 ( -9.359 9.359 -9.928) 16.545 7.825 ( -2.065 2.065 -5.348) 6.093 8.091 ( -3.868 3.868 -10.240) 11.610 8.858 ( -8.514 8.514 3.696) 12.595 10.540 ( 6.003 -6.003 -2.496) 8.849 10.587 ( 3.390 -3.390 1.414) 4.998 12.048 ( 10.886 -10.886 7.380) 17.073 ======================= Grid point 69 (50/120) ======================= q-point: (-0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.834 ( 4.197 -4.197 10.456) 12.023 5.069 ( 7.164 -7.164 7.053) 12.345 6.958 ( -7.886 7.886 -8.783) 14.196 7.867 ( -4.885 4.885 -1.814) 7.142 8.099 ( -5.697 5.697 -7.112) 10.747 9.046 ( -5.130 5.130 1.114) 7.340 10.349 ( 6.828 -6.828 -4.185) 10.525 10.521 ( 3.457 -3.457 0.832) 4.959 11.937 ( 6.200 -6.200 7.088) 11.275 ======================= Grid point 70 (51/120) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.773 ( 9.001 -9.001 4.911) 13.644 4.931 ( 10.492 -10.492 3.974) 15.361 6.993 ( -1.408 1.408 -5.516) 5.865 7.994 ( -7.783 7.783 -0.781) 11.034 8.190 ( -7.818 7.818 -3.530) 11.606 9.100 ( -0.023 0.023 -0.945) 0.945 10.192 ( 3.097 -3.097 -2.119) 4.865 10.456 ( 2.956 -2.956 0.512) 4.212 11.915 ( 2.078 -2.078 4.444) 5.328 ======================= Grid point 71 (52/120) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.547 ( 13.415 -13.415 0.000) 18.972 4.685 ( 13.736 -13.736 0.000) 19.426 6.871 ( 9.454 -9.454 0.000) 13.371 8.199 ( -10.723 10.723 -0.000) 15.164 8.367 ( -9.643 9.643 -0.000) 13.637 9.071 ( 0.926 -0.926 0.000) 1.309 10.171 ( -1.803 1.803 -0.000) 2.551 10.401 ( 2.305 -2.305 0.000) 3.260 11.917 ( 0.507 -0.507 0.000) 0.717 ======================= Grid point 80 (53/120) ======================= q-point: ( 0.33 0.33 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| 4.162 ( 0.000 -0.000 23.612) 23.612 4.162 ( 0.000 -0.000 23.612) 23.612 6.559 ( 0.000 -0.000 12.924) 12.924 8.224 ( -0.000 0.000 -14.785) 14.785 8.224 ( -0.000 0.000 -14.785) 14.785 8.249 ( -0.000 0.000 -7.258) 7.258 10.688 ( 0.000 -0.000 3.738) 3.738 10.688 ( 0.000 -0.000 3.738) 3.738 12.699 ( 0.000 -0.000 8.125) 8.125 ======================= Grid point 81 (54/120) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.424 ( -1.453 1.453 20.135) 20.239 4.494 ( -7.376 7.376 19.329) 21.963 6.616 ( -0.589 0.589 -2.281) 2.429 8.017 ( 3.114 -3.114 -12.038) 12.818 8.073 ( -0.914 0.914 -13.765) 13.825 8.301 ( -5.193 5.193 1.907) 7.588 10.718 ( 0.967 -0.967 3.296) 3.568 10.726 ( 0.359 -0.359 3.096) 3.137 12.713 ( 6.510 -6.510 7.632) 11.958 ======================= Grid point 82 (55/120) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.670 ( -2.195 2.195 16.255) 16.548 4.873 ( -8.869 8.869 13.424) 18.372 6.581 ( -2.890 2.890 -8.940) 9.830 7.839 ( 2.094 -2.094 -8.399) 8.906 7.963 ( -1.995 1.995 -11.458) 11.800 8.490 ( -7.031 7.031 6.129) 11.680 10.715 ( 2.140 -2.140 2.307) 3.805 10.724 ( 2.180 -2.180 0.946) 3.225 12.590 ( 11.186 -11.186 6.527) 17.113 ======================= Grid point 83 (56/120) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.872 ( -1.579 1.579 11.579) 11.793 5.144 ( -4.372 4.372 7.214) 9.502 6.583 ( -6.551 6.551 -8.447) 12.537 7.752 ( -0.502 0.502 -3.644) 3.712 7.910 ( -3.097 3.097 -8.065) 9.178 8.726 ( -7.757 7.757 5.418) 12.235 10.639 ( 5.055 -5.055 -1.727) 7.355 10.675 ( 3.142 -3.142 1.201) 4.603 12.384 ( 12.443 -12.443 5.149) 18.334 ======================= Grid point 84 (57/120) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.983 ( 0.817 -0.817 5.946) 6.057 5.224 ( 1.869 -1.869 2.786) 3.840 6.689 ( -9.023 9.023 -4.514) 13.535 7.772 ( -2.927 2.927 -0.596) 4.182 7.924 ( -4.327 4.327 -4.065) 7.347 8.934 ( -6.543 6.543 2.244) 9.522 10.472 ( 7.296 -7.296 -2.330) 10.578 10.607 ( 3.583 -3.583 0.427) 5.085 12.175 ( 9.927 -9.927 3.240) 14.408 ======================= Grid point 85 (58/120) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.956 ( 4.709 -4.709 0.000) 6.660 5.142 ( 6.560 -6.560 0.000) 9.277 6.857 ( -7.523 7.523 -0.000) 10.640 7.854 ( -4.689 4.689 -0.000) 6.631 8.016 ( -5.948 5.948 -0.000) 8.412 9.058 ( -3.484 3.484 -0.000) 4.928 10.293 ( 6.769 -6.769 0.000) 9.573 10.530 ( 3.412 -3.412 0.000) 4.825 12.021 ( 5.539 -5.539 0.000) 7.833 ======================= Grid point 96 (59/120) ======================= q-point: ( 0.40 0.40 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| 4.611 ( 0.000 -0.000 16.228) 16.228 4.611 ( 0.000 -0.000 16.228) 16.228 6.533 ( -0.000 0.000 -9.931) 9.931 7.916 ( -0.000 0.000 -12.084) 12.084 7.916 ( -0.000 0.000 -12.084) 12.084 8.309 ( 0.000 -0.000 8.574) 8.574 10.765 ( 0.000 -0.000 2.905) 2.905 10.765 ( 0.000 -0.000 2.905) 2.905 12.868 ( 0.000 -0.000 6.605) 6.605 ======================= Grid point 97 (60/120) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.784 ( -1.473 1.473 11.593) 11.779 4.836 ( -5.824 5.824 10.822) 13.600 6.429 ( -1.153 1.153 -9.691) 9.827 7.783 ( 1.063 -1.063 -8.137) 8.275 7.811 ( -1.237 1.237 -8.923) 9.093 8.448 ( -3.783 3.783 7.406) 9.136 10.778 ( 1.360 -1.360 1.537) 2.461 10.778 ( 1.277 -1.277 1.962) 2.667 12.858 ( 6.567 -6.567 4.856) 10.480 ======================= Grid point 98 (61/120) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.927 ( -2.202 2.202 6.125) 6.871 5.074 ( -6.966 6.966 4.503) 10.832 6.392 ( -3.538 3.538 -5.309) 7.295 7.707 ( -0.119 0.119 -3.172) 3.177 7.776 ( -2.431 2.431 -4.609) 5.750 8.626 ( -6.116 6.116 4.012) 9.535 10.728 ( 3.790 -3.790 -0.173) 5.363 10.751 ( 2.536 -2.536 0.833) 3.681 12.697 ( 11.101 -11.101 2.631) 15.918 ======================= Grid point 99 (62/120) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.006 ( -1.499 1.499 -0.000) 2.120 5.220 ( -3.502 3.502 -0.000) 4.953 6.480 ( -6.911 6.911 -0.000) 9.774 7.714 ( -1.782 1.782 -0.000) 2.521 7.815 ( -3.366 3.366 -0.000) 4.760 8.797 ( -6.940 6.940 -0.000) 9.814 10.613 ( 6.126 -6.126 0.000) 8.663 10.688 ( 3.354 -3.354 0.000) 4.743 12.445 ( 12.174 -12.174 0.000) 17.216 ======================= Grid point 113 (63/120) ======================= q-point: ( 0.47 0.47 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| 4.866 ( 0.000 -0.000 6.068) 6.068 4.866 ( 0.000 -0.000 6.068) 6.068 6.326 ( -0.000 0.000 -5.857) 5.857 7.717 ( -0.000 0.000 -4.906) 4.906 7.717 ( -0.000 0.000 -4.906) 4.906 8.473 ( 0.000 -0.000 4.336) 4.336 10.811 ( 0.000 -0.000 1.097) 1.097 10.811 ( 0.000 -0.000 1.097) 1.097 12.975 ( 0.000 -0.000 2.580) 2.580 ======================= Grid point 114 (64/120) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.918 ( -1.508 1.508 -0.000) 2.133 4.960 ( -5.024 5.024 -0.000) 7.105 6.307 ( -1.426 1.426 -0.000) 2.017 7.687 ( 0.156 -0.156 0.000) 0.221 7.705 ( -1.389 1.389 -0.000) 1.964 8.539 ( -3.579 3.579 -0.000) 5.062 10.795 ( 1.989 -1.989 0.000) 2.813 10.801 ( 1.415 -1.415 0.000) 2.001 12.914 ( 6.557 -6.557 0.000) 9.273 ======================= Grid point 262 (65/120) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 0.000 20.850 35.489) 41.160 2.252 ( 0.000 21.060 35.049) 40.889 3.589 ( 0.000 25.302 60.147) 65.252 9.050 ( -0.000 -2.520 -7.621) 8.027 9.183 ( -0.000 5.635 -8.668) 10.339 9.738 ( -0.000 1.732 -19.744) 19.819 10.420 ( -0.000 -6.105 2.050) 6.440 10.495 ( 0.000 -0.478 1.827) 1.889 12.116 ( -0.000 -9.899 3.283) 10.430 ======================= Grid point 263 (66/120) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 0.572 21.020 29.035) 35.850 2.917 ( -6.803 17.901 32.694) 37.889 4.589 ( -14.013 28.055 49.867) 58.908 8.943 ( -2.653 -3.224 -8.860) 9.795 9.112 ( 0.623 1.727 -10.903) 11.057 9.523 ( 0.097 2.165 -22.445) 22.550 10.373 ( -0.273 -6.401 1.957) 6.699 10.499 ( 2.626 -1.782 3.735) 4.901 12.011 ( 4.897 -9.821 3.581) 11.544 ======================= Grid point 264 (67/120) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( 0.508 18.536 23.281) 29.763 3.493 ( -2.998 11.915 29.987) 32.406 5.614 ( -23.063 28.561 38.172) 52.960 8.832 ( -3.432 -3.980 -10.056) 11.346 8.970 ( 0.030 -1.356 -13.713) 13.780 9.286 ( 1.588 1.329 -21.036) 21.138 10.327 ( -0.726 -5.909 1.144) 6.062 10.482 ( 4.234 -3.728 5.810) 8.098 11.882 ( 7.661 -7.548 3.491) 11.307 ======================= Grid point 265 (68/120) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.731 ( 2.164 14.840 18.912) 24.136 3.914 ( 2.027 6.445 26.110) 26.970 6.554 ( -26.167 24.775 24.915) 43.809 8.692 ( -3.398 -5.988 -13.266) 14.946 8.796 ( -1.908 -0.482 -15.656) 15.779 9.084 ( 1.950 1.655 -12.238) 12.503 10.283 ( -1.461 -5.419 0.127) 5.614 10.455 ( 4.973 -4.891 7.510) 10.250 11.745 ( 9.955 -5.520 2.410) 11.636 ======================= Grid point 266 (69/120) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.026 ( 4.957 10.211 15.570) 19.268 4.178 ( 6.779 2.409 21.275) 22.459 7.243 ( -21.679 14.554 8.488) 27.456 8.491 ( -4.499 -4.837 -16.602) 17.868 8.675 ( -5.132 0.021 -13.017) 13.992 9.042 ( -0.521 5.384 -0.901) 5.484 10.242 ( -2.567 -4.919 -1.133) 5.663 10.436 ( 5.722 -4.103 8.910) 11.356 11.587 ( 11.769 -4.447 1.502) 12.671 ======================= Grid point 267 (70/120) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.188 ( 8.643 4.025 12.346) 15.599 4.299 ( 11.275 0.182 16.112) 19.667 7.541 ( -12.315 3.366 -4.877) 13.666 8.363 ( -10.145 -1.296 -14.224) 17.519 8.615 ( -8.077 -0.040 -10.789) 13.478 9.141 ( -0.532 4.465 3.085) 5.453 10.209 ( -3.226 -2.525 -2.620) 4.863 10.435 ( 7.194 -1.528 9.144) 11.734 11.448 ( 10.063 -2.093 4.214) 11.109 ======================= Grid point 278 (71/120) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 0.000 14.238 33.034) 35.972 3.019 ( 0.000 14.877 32.976) 36.176 4.889 ( 0.000 12.788 54.472) 55.953 8.840 ( -0.000 -0.978 -11.034) 11.077 8.931 ( -0.000 5.194 -13.298) 14.276 9.218 ( -0.000 1.759 -25.813) 25.873 10.465 ( -0.000 -6.161 2.147) 6.524 10.564 ( 0.000 1.416 4.018) 4.261 12.225 ( -0.000 -11.392 6.134) 12.938 ======================= Grid point 279 (72/120) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.457 ( 4.047 14.338 28.019) 31.734 3.622 ( -8.734 13.876 29.862) 34.067 5.641 ( -8.464 15.688 42.496) 46.083 8.710 ( -1.466 -1.112 -11.896) 12.037 8.796 ( -0.303 -0.435 -17.630) 17.638 8.978 ( -0.653 6.519 -23.588) 24.481 10.416 ( -1.809 -8.579 2.238) 9.049 10.617 ( 3.596 1.297 6.088) 7.189 12.129 ( 5.092 -12.511 6.407) 14.950 ======================= Grid point 280 (73/120) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.854 ( 3.634 12.406 23.704) 27.000 4.139 ( -3.860 7.896 27.158) 28.544 6.358 ( -15.666 17.741 26.881) 35.816 8.539 ( -0.392 -3.319 -21.162) 21.424 8.587 ( -2.694 -0.171 -14.626) 14.873 8.867 ( -1.428 8.504 -13.920) 16.374 10.364 ( -3.555 -10.658 2.217) 11.452 10.645 ( 6.801 0.357 7.737) 10.307 11.985 ( 8.191 -11.376 5.287) 14.981 ======================= Grid point 281 (74/120) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.177 ( 4.711 9.268 20.331) 22.835 4.480 ( 2.990 1.413 23.549) 23.780 6.942 ( -17.944 14.858 8.897) 24.938 8.278 ( -1.517 -1.460 -20.740) 20.847 8.468 ( -4.824 -0.416 -13.474) 14.318 8.895 ( -2.789 10.702 -4.207) 11.833 10.304 ( -4.697 -12.095 1.412) 13.051 10.649 ( 9.071 0.169 8.387) 12.355 11.815 ( 9.874 -9.687 3.810) 14.348 ======================= Grid point 282 (75/120) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.400 ( 7.535 4.874 17.183) 19.385 4.638 ( 8.772 -3.259 18.797) 20.997 7.261 ( -14.369 7.550 -6.125) 17.349 8.110 ( -5.014 1.385 -14.878) 15.761 8.392 ( -7.628 0.226 -12.051) 14.264 9.052 ( -3.187 11.255 1.447) 11.787 10.228 ( -5.100 -12.018 -0.641) 13.071 10.635 ( 11.109 1.854 7.163) 13.348 11.657 ( 8.771 -7.163 5.127) 12.431 ======================= Grid point 283 (76/120) ======================= q-point: (-0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.487 ( 11.651 -1.519 13.481) 17.883 4.645 ( 13.302 -5.353 13.894) 19.966 7.328 ( -8.907 1.460 -12.964) 15.796 8.091 ( -9.818 3.464 -8.590) 13.498 8.380 ( -10.550 1.392 -9.859) 14.506 9.169 ( 0.581 3.111 -0.295) 3.178 10.149 ( -5.022 -7.278 -2.895) 9.304 10.599 ( 13.432 4.692 4.634) 14.963 11.609 ( 3.807 -2.842 9.539) 10.657 ======================= Grid point 284 (77/120) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.402 ( 15.288 -9.383 9.641) 20.364 4.540 ( 17.870 -5.724 9.324) 20.953 7.191 ( 0.690 -6.422 -16.686) 17.893 8.207 ( -14.495 5.322 -3.985) 15.947 8.439 ( -13.079 2.431 -7.106) 15.082 9.105 ( 2.275 -5.771 -2.192) 6.579 10.133 ( -4.927 0.427 -3.277) 5.933 10.558 ( 13.841 7.390 3.777) 16.138 11.699 ( 0.390 0.805 10.852) 10.889 ======================= Grid point 285 (78/120) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.168 ( 18.546 -14.482 6.874) 24.514 4.313 ( 22.129 -8.990 4.257) 24.262 6.769 ( 16.260 -16.930 -17.892) 29.515 8.424 ( -15.931 7.102 -1.770) 17.532 8.563 ( -15.348 2.567 -4.175) 16.111 9.033 ( -5.348 -5.099 -0.288) 7.395 10.179 ( -4.288 3.652 -2.480) 6.154 10.543 ( 12.717 8.974 3.529) 15.959 11.824 ( 0.965 2.764 8.199) 8.706 ======================= Grid point 286 (79/120) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.824 ( 22.837 -17.017 4.688) 28.863 3.935 ( 24.952 -14.953 -0.741) 29.098 6.097 ( 31.006 -23.471 -11.972) 40.689 8.636 ( -11.059 5.824 -1.361) 12.573 8.751 ( -17.686 3.292 -1.375) 18.042 9.114 ( -15.994 -3.142 0.697) 16.314 10.246 ( -2.960 4.399 -1.168) 5.430 10.545 ( 10.601 8.377 2.335) 13.711 11.915 ( 2.839 5.086 4.284) 7.231 ======================= Grid point 287 (80/120) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( 27.727 -17.747 0.000) 32.920 3.422 ( 27.221 -20.870 0.000) 34.301 5.334 ( 42.296 -26.169 0.000) 49.737 8.790 ( -9.149 3.877 -0.000) 9.937 8.966 ( -14.707 2.521 -0.000) 14.921 9.302 ( -22.161 -3.278 -0.000) 22.402 10.313 ( -0.512 5.286 -0.000) 5.310 10.536 ( 7.298 5.322 -0.000) 9.032 11.976 ( 3.777 8.250 -0.000) 9.074 ======================= Grid point 294 (81/120) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.685 ( 0.000 10.347 27.996) 29.847 3.714 ( 0.000 11.877 28.885) 31.232 5.960 ( 0.000 5.222 39.731) 40.073 8.553 ( -0.000 -0.025 -15.892) 15.892 8.604 ( -0.000 -0.672 -17.265) 17.278 8.652 ( -0.000 6.081 -19.960) 20.865 10.524 ( -0.000 -7.051 3.158) 7.726 10.662 ( 0.000 4.203 4.487) 6.148 12.379 ( -0.000 -11.698 7.509) 13.901 ======================= Grid point 295 (82/120) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.047 ( 4.724 10.411 24.389) 26.935 4.236 ( -9.204 11.958 24.831) 29.057 6.411 ( -4.199 6.822 24.345) 25.629 8.311 ( 0.044 -2.256 -21.978) 22.093 8.416 ( -0.687 -0.129 -14.541) 14.558 8.601 ( -2.205 9.721 -10.527) 14.497 10.478 ( -2.654 -10.274 3.153) 11.070 10.747 ( 4.078 5.080 5.093) 8.269 12.283 ( 5.108 -14.648 7.182) 17.095 ======================= Grid point 296 (83/120) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.360 ( 4.104 8.744 21.070) 23.178 4.681 ( -4.657 6.427 20.818) 22.279 6.744 ( -8.885 8.765 6.385) 14.019 8.062 ( 0.053 -1.365 -17.613) 17.666 8.276 ( -3.095 -0.146 -13.686) 14.033 8.684 ( -3.592 12.583 -2.632) 13.348 10.419 ( -4.353 -13.133 2.464) 14.053 10.790 ( 8.094 5.031 4.565) 10.567 12.112 ( 7.863 -15.331 6.142) 18.292 ======================= Grid point 297 (84/120) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.611 ( 5.239 5.914 17.758) 19.437 4.931 ( 2.710 -0.675 16.155) 16.394 6.947 ( -11.508 8.157 -7.118) 15.800 7.909 ( -1.988 1.117 -10.750) 10.989 8.182 ( -5.586 0.258 -11.805) 13.062 8.885 ( -4.010 14.041 2.497) 14.815 10.330 ( -4.719 -15.236 0.597) 15.961 10.779 ( 11.695 5.525 2.708) 13.215 11.926 ( 7.469 -13.564 6.177) 16.671 ======================= Grid point 298 (85/120) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.756 ( 8.602 1.688 13.724) 16.285 4.980 ( 8.550 -5.720 11.313) 15.291 7.040 ( -10.868 5.079 -11.222) 16.427 7.891 ( -5.469 3.229 -5.012) 8.090 8.149 ( -8.293 1.371 -9.251) 12.500 9.089 ( -1.420 10.436 1.558) 10.647 10.199 ( -4.151 -14.834 -1.914) 15.522 10.721 ( 14.476 7.204 0.937) 16.197 11.812 ( 3.551 -8.970 7.771) 12.388 ======================= Grid point 299 (86/120) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.749 ( 13.190 -4.155 9.048) 16.526 4.886 ( 12.405 -8.165 7.238) 16.521 7.048 ( -5.797 -0.327 -10.118) 11.666 7.978 ( -9.874 4.324 -2.327) 11.027 8.195 ( -11.014 2.997 -6.110) 12.947 9.145 ( 2.911 0.925 -1.420) 3.368 10.085 ( -4.678 -8.131 -2.484) 9.705 10.654 ( 15.386 9.399 0.975) 18.056 11.816 ( -0.508 -3.657 7.570) 8.422 ======================= Grid point 300 (87/120) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.578 ( 17.576 -9.163 4.982) 20.438 4.681 ( 15.657 -11.117 2.928) 19.424 6.899 ( 6.124 -9.174 -7.529) 13.355 8.157 ( -14.702 6.172 -0.945) 15.973 8.323 ( -13.392 4.021 -2.835) 14.267 9.064 ( 1.290 -5.199 -1.121) 5.473 10.078 ( -5.687 -0.486 -1.383) 5.873 10.612 ( 15.032 11.082 1.155) 18.711 11.878 ( -1.206 -0.144 4.389) 4.554 ======================= Grid point 301 (88/120) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.268 ( 22.057 -11.677 0.000) 24.957 4.351 ( 18.525 -15.927 0.000) 24.431 6.551 ( 20.185 -17.465 0.000) 26.692 8.405 ( -15.363 7.529 -0.000) 17.108 8.513 ( -15.831 3.424 -0.000) 16.197 9.029 ( -7.044 -4.667 0.000) 8.450 10.149 ( -5.325 2.829 -0.000) 6.030 10.584 ( 13.689 11.062 -0.000) 17.600 11.920 ( 0.712 2.288 -0.000) 2.396 ======================= Grid point 310 (89/120) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 0.000 7.364 22.288) 23.473 4.298 ( 0.000 10.911 23.119) 25.564 6.568 ( 0.000 1.311 12.372) 12.442 8.134 ( -0.000 -3.901 -15.370) 15.858 8.240 ( -0.000 0.855 -15.148) 15.172 8.386 ( 0.000 8.842 -6.226) 10.814 10.601 ( -0.000 -7.592 3.585) 8.396 10.754 ( 0.000 5.365 3.534) 6.424 12.554 ( -0.000 -12.344 7.898) 14.654 ======================= Grid point 311 (90/120) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.534 ( 3.186 7.725 18.905) 20.670 4.719 ( -7.371 11.085 17.991) 22.380 6.653 ( -2.276 3.045 -2.159) 4.372 7.935 ( 1.073 -3.343 -11.336) 11.867 8.095 ( -1.654 0.652 -13.446) 13.563 8.500 ( -2.696 12.138 1.747) 12.556 10.548 ( -2.325 -11.061 2.971) 11.686 10.829 ( 4.303 6.227 2.067) 7.846 12.444 ( 4.983 -16.496 7.083) 18.632 ======================= Grid point 312 (91/120) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.773 ( 2.927 6.404 15.241) 16.789 5.053 ( -3.404 6.038 12.194) 14.027 6.680 ( -6.312 5.695 -8.839) 12.264 7.803 ( -0.169 -0.821 -6.494) 6.548 7.998 ( -3.708 0.876 -10.690) 11.349 8.726 ( -3.519 13.751 5.101) 15.083 10.464 ( -3.024 -14.164 1.361) 14.547 10.838 ( 8.722 6.424 -0.059) 10.832 12.255 ( 6.871 -17.561 6.160) 19.838 ======================= Grid point 313 (92/120) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.936 ( 4.594 3.749 10.600) 12.146 5.188 ( 3.421 -0.597 6.994) 7.809 6.743 ( -9.913 6.707 -8.372) 14.606 7.779 ( -2.942 1.712 -2.244) 4.077 7.962 ( -5.805 1.444 -7.351) 9.478 8.964 ( -2.191 12.825 3.647) 13.512 10.326 ( -2.315 -16.212 -0.806) 16.396 10.786 ( 12.341 7.327 -1.076) 14.392 12.066 ( 4.937 -14.746 5.400) 16.461 ======================= Grid point 314 (93/120) ======================= q-point: (-0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.975 ( 8.359 -0.217 5.166) 9.829 5.141 ( 8.469 -5.362 3.370) 10.575 6.851 ( -10.040 4.424 -4.618) 11.904 7.839 ( -5.757 2.620 -0.625) 6.356 8.001 ( -8.223 2.638 -3.547) 9.336 9.114 ( 1.337 7.966 0.597) 8.100 10.156 ( -2.175 -14.651 -1.378) 14.876 10.718 ( 14.371 9.151 -0.409) 17.043 11.950 ( 0.913 -9.245 3.591) 9.960 ======================= Grid point 315 (94/120) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.856 ( 13.431 -4.375 0.000) 14.126 4.965 ( 11.622 -9.187 0.000) 14.815 6.929 ( -4.261 -1.477 -0.000) 4.510 7.956 ( -9.931 3.946 -0.000) 10.687 8.125 ( -10.809 3.867 -0.000) 11.479 9.126 ( 3.967 -0.017 0.000) 3.967 10.055 ( -4.353 -7.684 0.000) 8.831 10.663 ( 15.293 10.862 -0.000) 18.758 11.906 ( -1.660 -3.920 0.000) 4.257 ======================= Grid point 326 (95/120) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.674 ( 0.000 5.372 15.494) 16.399 4.733 ( 0.000 9.944 15.413) 18.342 6.549 ( -0.000 1.559 -9.310) 9.440 7.872 ( -0.000 -3.225 -9.518) 10.050 7.931 ( -0.000 1.104 -11.949) 12.000 8.412 ( 0.000 8.869 6.902) 11.238 10.675 ( -0.000 -7.824 2.851) 8.327 10.812 ( 0.000 4.139 1.650) 4.455 12.719 ( -0.000 -12.873 6.496) 14.419 ======================= Grid point 327 (96/120) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.874 ( 1.436 5.923 10.981) 12.559 5.027 ( -4.704 10.071 9.334) 14.515 6.481 ( -2.334 3.474 -8.942) 9.873 7.755 ( 0.515 -1.307 -5.362) 5.543 7.843 ( -2.240 1.445 -8.546) 8.952 8.619 ( -2.188 11.381 6.405) 13.241 10.602 ( -1.134 -11.360 1.679) 11.539 10.844 ( 4.352 4.551 -0.267) 6.303 12.583 ( 4.752 -17.203 4.781) 18.476 ======================= Grid point 328 (97/120) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.013 ( 1.718 4.850 5.681) 7.665 5.228 ( -1.119 5.954 3.723) 7.110 6.502 ( -6.549 5.823 -4.866) 10.024 7.722 ( -1.402 0.957 -1.404) 2.203 7.823 ( -4.120 1.651 -4.410) 6.257 8.837 ( -2.389 12.516 3.332) 13.170 10.479 ( -0.824 -14.430 0.159) 14.454 10.819 ( 8.459 5.376 -0.861) 10.059 12.360 ( 6.090 -17.918 2.706) 19.117 ======================= Grid point 329 (98/120) ======================= q-point: (-0.33 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.058 ( 3.933 2.582 -0.000) 4.704 5.263 ( 4.413 0.136 0.000) 4.416 6.643 ( -10.115 6.671 -0.000) 12.117 7.761 ( -3.470 1.923 -0.000) 3.967 7.875 ( -5.997 2.055 -0.000) 6.340 9.011 ( -0.893 11.561 -0.000) 11.595 10.312 ( -0.586 -16.139 0.000) 16.150 10.769 ( 11.813 7.257 0.000) 13.864 12.132 ( 4.053 -14.747 0.000) 15.294 ======================= Grid point 342 (99/120) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.919 ( -0.000 4.429 5.875) 7.358 4.970 ( -0.000 8.675 5.483) 10.263 6.353 ( -0.000 2.366 -5.592) 6.072 7.716 ( -0.000 -0.151 -3.637) 3.640 7.734 ( 0.000 1.338 -5.085) 5.258 8.560 ( -0.000 7.742 4.185) 8.801 10.721 ( -0.000 -7.894 1.089) 7.968 10.832 ( 0.000 2.099 0.315) 2.123 12.825 ( 0.000 -12.997 2.579) 13.251 ======================= Grid point 343 (100/120) ======================= q-point: (-0.40 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.001 ( 0.777 5.180 -0.000) 5.238 5.131 ( -3.389 9.481 -0.000) 10.068 6.369 ( -2.614 3.908 -0.000) 4.702 7.696 ( 0.327 0.760 -0.000) 0.827 7.740 ( -2.836 1.513 -0.000) 3.214 8.701 ( -1.953 10.807 -0.000) 10.982 10.621 ( -0.308 -11.420 0.000) 11.424 10.838 ( 4.222 3.218 -0.000) 5.308 12.639 ( 4.633 -17.266 0.000) 17.877 ======================= Grid point 523 (101/120) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.985 ( 0.000 15.156 24.225) 28.575 4.007 ( 0.000 13.274 26.309) 29.468 6.176 ( 0.000 14.240 31.250) 34.341 8.536 ( -0.000 -3.989 -21.201) 21.573 8.551 ( -0.000 -0.959 -14.011) 14.043 8.852 ( -0.000 9.899 -15.516) 18.405 10.319 ( -0.000 -10.176 1.311) 10.261 10.725 ( 0.000 -0.579 8.522) 8.542 12.083 ( -0.000 -12.245 5.249) 13.322 ======================= Grid point 524 (102/120) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.321 ( 7.435 13.086 20.875) 25.735 4.469 ( -4.077 8.841 22.565) 24.576 6.638 ( -7.566 12.526 15.711) 21.470 8.257 ( -0.469 -2.959 -20.756) 20.971 8.388 ( -1.924 -2.143 -13.873) 14.169 8.854 ( -0.931 11.912 -6.435) 13.571 10.222 ( -2.101 -11.122 0.618) 11.336 10.791 ( 3.352 -2.877 10.279) 11.188 11.978 ( 4.015 -10.091 2.686) 11.187 ======================= Grid point 525 (103/120) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.582 ( 8.127 10.149 17.740) 21.995 4.773 ( 2.616 2.810 18.509) 18.903 6.948 ( -11.500 7.962 -0.456) 13.994 8.039 ( -1.737 -1.263 -15.402) 15.551 8.250 ( -4.606 -2.011 -12.776) 13.729 8.991 ( -2.157 13.097 1.342) 13.341 10.131 ( -3.234 -10.502 -0.551) 11.002 10.822 ( 5.510 -3.501 10.814) 12.632 11.838 ( 6.487 -7.035 0.774) 9.600 ======================= Grid point 526 (104/120) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.747 ( 10.733 4.637 14.647) 18.741 4.896 ( 8.629 -0.435 13.492) 16.021 7.072 ( -12.108 2.308 -9.945) 15.838 7.932 ( -4.390 0.026 -8.803) 9.837 8.170 ( -7.670 -0.878 -10.570) 13.089 9.163 ( -0.966 6.932 2.542) 7.447 10.058 ( -3.190 -5.236 -2.226) 6.523 10.836 ( 7.179 -1.580 9.512) 12.021 11.723 ( 5.880 -2.679 2.294) 6.856 ======================= Grid point 539 (105/120) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.464 ( 0.000 11.236 18.981) 22.058 4.565 ( 0.000 11.156 22.518) 25.130 6.645 ( 0.000 5.893 8.963) 10.727 8.064 ( -0.000 -2.379 -17.145) 17.309 8.241 ( -0.000 -0.985 -14.236) 14.270 8.643 ( 0.000 13.825 -3.179) 14.186 10.367 ( -0.000 -12.615 2.762) 12.913 10.883 ( 0.000 4.695 5.015) 6.870 12.204 ( -0.000 -16.908 5.687) 17.839 ======================= Grid point 540 (106/120) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.736 ( 5.014 9.628 15.937) 19.283 4.924 ( -2.469 6.445 17.520) 18.831 6.756 ( -4.628 5.743 -4.291) 8.533 7.885 ( -0.429 -1.094 -11.253) 11.314 8.092 ( -2.110 -0.983 -12.105) 12.327 8.825 ( -1.346 16.175 3.128) 16.529 10.255 ( -1.762 -14.125 1.932) 14.365 10.959 ( 4.157 4.033 4.078) 7.083 12.048 ( 2.974 -16.565 3.900) 17.275 ======================= Grid point 541 (107/120) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.928 ( 5.991 6.675 12.393) 15.298 5.121 ( 4.056 0.451 12.421) 13.074 6.803 ( -8.715 4.365 -9.881) 13.880 7.805 ( -2.510 0.716 -5.869) 6.423 8.000 ( -4.535 -0.541 -9.178) 10.252 9.064 ( -0.814 14.563 4.350) 15.221 10.132 ( -1.930 -13.619 0.253) 13.758 10.977 ( 7.851 4.607 2.791) 9.521 11.884 ( 2.676 -12.964 3.453) 13.680 ======================= Grid point 542 (108/120) ======================= q-point: (-0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.007 ( 8.589 1.122 7.661) 11.564 5.137 ( 10.395 -2.662 8.088) 13.437 6.840 ( -10.794 1.424 -8.751) 13.969 7.811 ( -5.233 0.640 -2.845) 5.991 7.983 ( -7.440 0.782 -5.769) 9.447 9.209 ( 2.537 4.949 1.495) 5.759 10.020 ( -1.466 -7.010 -1.209) 7.263 10.959 ( 10.730 6.353 2.128) 12.650 11.802 ( -0.355 -6.304 3.960) 7.454 ======================= Grid point 543 (109/120) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.927 ( 12.287 -5.967 4.564) 14.402 5.020 ( 15.179 -3.854 2.568) 15.870 6.866 ( -7.918 -2.888 -5.158) 9.881 7.873 ( -9.512 0.533 -1.260) 9.610 8.054 ( -10.264 2.188 -2.527) 10.795 9.140 ( 4.903 -8.518 -0.732) 9.855 10.008 ( -1.094 4.354 -1.149) 4.634 10.930 ( 12.131 7.310 1.773) 14.274 11.832 ( -2.320 1.012 2.952) 3.889 ======================= Grid point 544 (110/120) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.717 ( 15.256 -10.180 0.000) 18.340 4.762 ( 20.181 -7.292 0.000) 21.458 6.812 ( 2.309 -7.829 0.000) 8.163 8.020 ( -15.589 1.968 -0.000) 15.712 8.198 ( -12.749 2.703 -0.000) 13.032 8.965 ( 1.228 -13.209 0.000) 13.266 10.093 ( -0.264 9.787 -0.000) 9.790 10.883 ( 11.859 6.008 0.000) 13.294 11.915 ( -0.759 6.630 -0.000) 6.674 ======================= Grid point 555 (111/120) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.829 ( 0.000 7.882 13.347) 15.501 4.985 ( -0.000 10.865 14.595) 18.195 6.608 ( -0.000 3.694 -8.622) 9.379 7.803 ( -0.000 -2.396 -7.184) 7.573 7.952 ( 0.000 0.579 -10.942) 10.957 8.688 ( -0.000 15.303 5.743) 16.345 10.429 ( 0.000 -13.624 2.531) 13.857 10.937 ( 0.000 6.576 0.058) 6.576 12.334 ( 0.000 -20.131 5.605) 20.897 ======================= Grid point 556 (112/120) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.017 ( 2.111 6.148 8.740) 10.892 5.230 ( 0.676 7.105 9.588) 11.952 6.575 ( -4.211 4.430 -8.644) 10.586 7.733 ( -1.152 -0.531 -3.315) 3.550 7.869 ( -2.153 0.806 -7.505) 7.850 8.937 ( -0.497 16.138 5.279) 16.987 10.294 ( -0.623 -15.307 1.323) 15.377 10.981 ( 4.571 7.377 -1.161) 8.756 12.144 ( 1.862 -20.216 4.010) 20.694 ======================= Grid point 557 (113/120) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.110 ( 3.417 2.971 3.831) 5.931 5.320 ( 7.148 2.184 4.913) 8.945 6.619 ( -9.001 3.796 -4.894) 10.926 7.737 ( -3.360 0.182 -0.984) 3.506 7.854 ( -4.555 1.246 -3.605) 5.941 9.147 ( 1.287 13.245 2.290) 13.503 10.134 ( -0.125 -14.552 -0.014) 14.553 10.986 ( 8.685 9.005 -0.602) 12.525 11.960 ( 0.187 -15.814 2.310) 15.983 ======================= Grid point 558 (114/120) ======================= q-point: (-0.27 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.087 ( 6.634 -0.945 0.000) 6.701 5.236 ( 12.408 -2.074 0.000) 12.580 6.736 ( -10.883 1.152 -0.000) 10.944 7.780 ( -5.758 -0.150 -0.000) 5.760 7.919 ( -7.237 1.929 -0.000) 7.490 9.226 ( 4.414 3.593 -0.000) 5.692 10.006 ( -0.502 -7.096 0.000) 7.114 10.976 ( 11.513 9.541 -0.000) 14.952 11.854 ( -2.475 -7.728 0.000) 8.114 ======================= Grid point 571 (115/120) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.039 ( -0.000 5.604 4.935) 7.467 5.206 ( -0.000 11.104 5.062) 12.204 6.426 ( -0.000 3.938 -5.199) 6.522 7.708 ( -0.000 -0.543 -1.477) 1.574 7.770 ( 0.000 1.728 -4.978) 5.270 8.813 ( -0.000 14.435 3.683) 14.898 10.471 ( -0.000 -13.989 1.011) 14.026 10.916 ( 0.000 5.689 -1.043) 5.784 12.431 ( 0.000 -21.028 2.480) 21.174 ======================= Grid point 572 (116/120) ======================= q-point: (-0.33 -0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.115 ( 1.129 4.307 -0.000) 4.452 5.341 ( 2.201 8.256 -0.000) 8.545 6.466 ( -4.598 4.260 -0.000) 6.268 7.706 ( -1.303 -0.069 -0.000) 1.305 7.775 ( -2.491 1.692 -0.000) 3.011 9.004 ( 0.000 15.428 -0.000) 15.428 10.309 ( 0.118 -15.615 0.000) 15.616 10.959 ( 4.516 7.800 -0.000) 9.014 12.194 ( 1.465 -20.905 0.000) 20.957 ======================= Grid point 785 (117/120) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.998 ( -0.000 6.502 9.812) 11.771 5.166 ( -0.000 5.039 15.072) 15.892 6.700 ( 0.000 3.762 -9.570) 10.283 7.775 ( -0.000 -0.196 -6.614) 6.617 7.951 ( 0.000 -0.747 -8.998) 9.029 9.054 ( -0.000 15.613 5.631) 16.597 10.110 ( 0.000 -13.072 1.302) 13.136 11.064 ( 0.000 2.835 3.837) 4.771 11.917 ( 0.000 -13.875 1.434) 13.949 ======================= Grid point 786 (118/120) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.119 ( 2.014 2.359 5.173) 6.032 5.327 ( 5.206 1.705 11.045) 12.329 6.647 ( -5.079 1.375 -9.242) 10.635 7.732 ( -1.844 0.330 -3.509) 3.978 7.874 ( -2.328 -0.395 -5.736) 6.203 9.250 ( 0.959 7.717 4.167) 8.823 10.004 ( -0.242 -6.563 0.278) 6.573 11.113 ( 3.159 1.198 4.096) 5.310 11.805 ( 0.372 -5.723 0.137) 5.737 ======================= Grid point 801 (119/120) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.143 ( -0.000 3.254 3.151) 4.530 5.411 ( -0.000 6.277 6.166) 8.799 6.509 ( 0.000 2.864 -5.458) 6.164 7.697 ( -0.000 -0.320 -0.948) 1.001 7.803 ( 0.000 0.999 -3.980) 4.104 9.162 ( -0.000 14.951 2.986) 15.247 10.135 ( -0.000 -14.298 0.669) 14.314 11.085 ( 0.000 8.496 -0.512) 8.511 11.962 ( 0.000 -18.295 1.650) 18.369 ======================= Grid point 802 (120/120) ======================= q-point: (-0.27 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 7.40e-04 0.00e+00 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.173 ( 1.594 0.688 0.000) 1.736 5.462 ( 6.245 1.894 0.000) 6.526 6.531 ( -5.754 1.074 -0.000) 5.853 7.698 ( -1.661 -0.382 -0.000) 1.704 7.806 ( -2.769 0.779 -0.000) 2.876 9.300 ( 1.821 6.695 -0.000) 6.938 10.009 ( 0.306 -7.019 0.000) 7.025 11.149 ( 3.799 5.975 -0.000) 7.081 11.814 ( -0.868 -8.727 0.000) 8.770 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30375 10.0 1394.471 1394.471 1394.471 -0.000 0.000 0.000 3/30375 20.0 2735.289 2735.289 2735.289 -0.000 0.000 0.000 3/30375 30.0 1882.627 1882.627 1882.627 -0.000 0.000 0.000 3/30375 40.0 968.131 968.131 968.131 -0.000 0.000 0.000 3/30375 50.0 453.869 453.869 453.869 -0.000 0.000 0.000 3/30375 60.0 233.689 233.689 233.689 -0.000 0.000 0.000 3/30375 70.0 138.336 138.336 138.336 -0.000 0.000 0.000 3/30375 80.0 92.124 92.124 92.124 -0.000 0.000 0.000 3/30375 90.0 66.960 66.960 66.960 -0.000 0.000 0.000 3/30375 100.0 51.863 51.863 51.863 -0.000 0.000 0.000 3/30375 110.0 42.081 42.081 42.081 -0.000 0.000 0.000 3/30375 120.0 35.347 35.347 35.347 -0.000 0.000 0.000 3/30375 130.0 30.479 30.479 30.479 -0.000 0.000 0.000 3/30375 140.0 26.820 26.820 26.820 -0.000 0.000 0.000 3/30375 150.0 23.979 23.979 23.979 -0.000 0.000 0.000 3/30375 160.0 21.713 21.713 21.713 -0.000 0.000 0.000 3/30375 170.0 19.865 19.865 19.865 -0.000 0.000 0.000 3/30375 180.0 18.329 18.329 18.329 -0.000 0.000 0.000 3/30375 190.0 17.031 17.031 17.031 -0.000 0.000 0.000 3/30375 200.0 15.920 15.920 15.920 -0.000 0.000 0.000 3/30375 210.0 14.956 14.956 14.956 -0.000 0.000 0.000 3/30375 220.0 14.112 14.112 14.112 -0.000 0.000 0.000 3/30375 230.0 13.366 13.366 13.366 -0.000 0.000 0.000 3/30375 240.0 12.702 12.702 12.702 -0.000 0.000 0.000 3/30375 250.0 12.105 12.105 12.105 -0.000 0.000 0.000 3/30375 260.0 11.566 11.566 11.566 -0.000 0.000 0.000 3/30375 270.0 11.077 11.077 11.077 -0.000 0.000 0.000 3/30375 280.0 10.631 10.631 10.631 -0.000 0.000 0.000 3/30375 290.0 10.221 10.221 10.221 -0.000 0.000 0.000 3/30375 300.0 9.844 9.844 9.844 -0.000 0.000 0.000 3/30375 310.0 9.496 9.496 9.496 -0.000 0.000 0.000 3/30375 320.0 9.173 9.173 9.173 -0.000 0.000 0.000 3/30375 330.0 8.873 8.873 8.873 -0.000 0.000 0.000 3/30375 340.0 8.592 8.592 8.592 -0.000 0.000 0.000 3/30375 350.0 8.330 8.330 8.330 -0.000 0.000 0.000 3/30375 360.0 8.084 8.084 8.084 -0.000 0.000 0.000 3/30375 370.0 7.853 7.853 7.853 -0.000 0.000 0.000 3/30375 380.0 7.636 7.636 7.636 -0.000 0.000 0.000 3/30375 390.0 7.431 7.431 7.431 -0.000 0.000 0.000 3/30375 400.0 7.237 7.237 7.237 -0.000 0.000 0.000 3/30375 410.0 7.053 7.053 7.053 -0.000 0.000 0.000 3/30375 420.0 6.879 6.879 6.879 -0.000 0.000 0.000 3/30375 430.0 6.713 6.713 6.713 -0.000 0.000 0.000 3/30375 440.0 6.556 6.556 6.556 -0.000 0.000 0.000 3/30375 450.0 6.406 6.406 6.406 -0.000 0.000 0.000 3/30375 460.0 6.263 6.263 6.263 -0.000 0.000 0.000 3/30375 470.0 6.126 6.126 6.126 -0.000 0.000 0.000 3/30375 480.0 5.995 5.995 5.995 -0.000 0.000 0.000 3/30375 490.0 5.870 5.870 5.870 -0.000 0.000 0.000 3/30375 500.0 5.751 5.751 5.751 -0.000 0.000 0.000 3/30375 510.0 5.636 5.636 5.636 -0.000 0.000 0.000 3/30375 520.0 5.526 5.526 5.526 -0.000 0.000 0.000 3/30375 530.0 5.420 5.420 5.420 -0.000 0.000 0.000 3/30375 540.0 5.318 5.318 5.318 -0.000 0.000 0.000 3/30375 550.0 5.220 5.220 5.220 -0.000 0.000 0.000 3/30375 560.0 5.126 5.126 5.126 -0.000 0.000 0.000 3/30375 570.0 5.035 5.035 5.035 -0.000 0.000 0.000 3/30375 580.0 4.948 4.948 4.948 -0.000 0.000 0.000 3/30375 590.0 4.863 4.863 4.863 -0.000 0.000 0.000 3/30375 600.0 4.781 4.781 4.781 -0.000 0.000 0.000 3/30375 610.0 4.702 4.702 4.702 -0.000 0.000 0.000 3/30375 620.0 4.626 4.626 4.626 -0.000 0.000 0.000 3/30375 630.0 4.552 4.552 4.552 -0.000 0.000 0.000 3/30375 640.0 4.481 4.481 4.481 -0.000 0.000 0.000 3/30375 650.0 4.412 4.412 4.412 -0.000 0.000 0.000 3/30375 660.0 4.345 4.345 4.345 -0.000 0.000 0.000 3/30375 670.0 4.280 4.280 4.280 -0.000 0.000 0.000 3/30375 680.0 4.217 4.217 4.217 -0.000 0.000 0.000 3/30375 690.0 4.155 4.155 4.155 -0.000 0.000 0.000 3/30375 700.0 4.096 4.096 4.096 -0.000 0.000 0.000 3/30375 710.0 4.038 4.038 4.038 -0.000 0.000 0.000 3/30375 720.0 3.982 3.982 3.982 -0.000 0.000 0.000 3/30375 730.0 3.928 3.928 3.928 -0.000 0.000 0.000 3/30375 740.0 3.874 3.874 3.874 -0.000 0.000 0.000 3/30375 750.0 3.823 3.823 3.823 -0.000 0.000 0.000 3/30375 760.0 3.773 3.773 3.773 -0.000 0.000 0.000 3/30375 770.0 3.724 3.724 3.724 -0.000 0.000 0.000 3/30375 780.0 3.676 3.676 3.676 -0.000 0.000 0.000 3/30375 790.0 3.630 3.630 3.630 -0.000 0.000 0.000 3/30375 800.0 3.584 3.584 3.584 -0.000 0.000 0.000 3/30375 810.0 3.540 3.540 3.540 -0.000 0.000 0.000 3/30375 820.0 3.497 3.497 3.497 -0.000 0.000 0.000 3/30375 830.0 3.455 3.455 3.455 -0.000 0.000 0.000 3/30375 840.0 3.414 3.414 3.414 -0.000 0.000 0.000 3/30375 850.0 3.374 3.374 3.374 -0.000 0.000 0.000 3/30375 860.0 3.335 3.335 3.335 -0.000 0.000 0.000 3/30375 870.0 3.297 3.297 3.297 -0.000 0.000 0.000 3/30375 880.0 3.260 3.260 3.260 -0.000 0.000 0.000 3/30375 890.0 3.223 3.223 3.223 -0.000 0.000 0.000 3/30375 900.0 3.187 3.187 3.187 -0.000 0.000 0.000 3/30375 910.0 3.153 3.153 3.153 -0.000 0.000 0.000 3/30375 920.0 3.118 3.118 3.118 -0.000 0.000 0.000 3/30375 930.0 3.085 3.085 3.085 -0.000 0.000 0.000 3/30375 940.0 3.052 3.052 3.052 -0.000 0.000 0.000 3/30375 950.0 3.020 3.020 3.020 -0.000 0.000 0.000 3/30375 960.0 2.989 2.989 2.989 -0.000 0.000 0.000 3/30375 970.0 2.959 2.959 2.959 -0.000 0.000 0.000 3/30375 980.0 2.928 2.928 2.928 -0.000 0.000 0.000 3/30375 990.0 2.899 2.899 2.899 -0.000 0.000 0.000 3/30375 1000.0 2.870 2.870 2.870 -0.000 0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|