----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:44:49]------------------------- 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: Fm-3m (225) Number of symmetry operations in supercell: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.774086840000001 2.774086840000001 b 2.774086840000001 0.000000000000000 2.774086840000001 c 2.774086840000001 2.774086840000001 0.000000000000000 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 *3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.548173680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.548173680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.548173680000001 Atomic positions (fractional): *1 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 2 *9 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 3 10 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 3 11 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 3 12 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.096347360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.096347360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.096347360000003 Atomic positions (fractional): *1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 2 *65 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 3 66 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 3 67 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 3 68 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 3 69 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 3 70 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 3 71 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 3 72 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 3 73 Hg 0.00000000000000 0.25000000000000 0.25000000000000 200.590 > 3 74 Hg 0.50000000000000 0.25000000000000 0.25000000000000 200.590 > 3 75 Hg 0.00000000000000 0.75000000000000 0.25000000000000 200.590 > 3 76 Hg 0.50000000000000 0.75000000000000 0.25000000000000 200.590 > 3 77 Hg 0.00000000000000 0.25000000000000 0.75000000000000 200.590 > 3 78 Hg 0.50000000000000 0.25000000000000 0.75000000000000 200.590 > 3 79 Hg 0.00000000000000 0.75000000000000 0.75000000000000 200.590 > 3 80 Hg 0.50000000000000 0.75000000000000 0.75000000000000 200.590 > 3 81 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 3 82 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 3 83 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 3 84 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 3 85 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 3 86 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 3 87 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 3 88 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 3 89 Hg 0.25000000000000 0.25000000000000 0.00000000000000 200.590 > 3 90 Hg 0.75000000000000 0.25000000000000 0.00000000000000 200.590 > 3 91 Hg 0.25000000000000 0.75000000000000 0.00000000000000 200.590 > 3 92 Hg 0.75000000000000 0.75000000000000 0.00000000000000 200.590 > 3 93 Hg 0.25000000000000 0.25000000000000 0.50000000000000 200.590 > 3 94 Hg 0.75000000000000 0.25000000000000 0.50000000000000 200.590 > 3 95 Hg 0.25000000000000 0.75000000000000 0.50000000000000 200.590 > 3 96 Hg 0.75000000000000 0.75000000000000 0.50000000000000 200.590 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 -------------------------- Born effective charges -------------------------- 1 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 2 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 3 Hg 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 ---------------------------------------------------------------------------- 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: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.015 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.019 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 1926/1926 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 54 Number of blocks in projector: 54 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: 35 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 19 Use standard eigh solver. Tree of FC basis block matrices: - (54, 52), data: False |-- (19, 19), data: True |-- (35, 33), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:44:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:44:53]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.774086840000001 2.774086840000001 b 2.774086840000001 0.000000000000000 2.774086840000001 c 2.774086840000001 2.774086840000001 0.000000000000000 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.096347360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.096347360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.096347360000003 Atomic positions (fractional): 1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 9 65 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 65 66 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 65 67 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 65 68 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 65 69 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 65 70 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 65 71 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 65 72 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 65 73 Hg 0.00000000000000 0.25000000000000 0.25000000000000 200.590 > 65 74 Hg 0.50000000000000 0.25000000000000 0.25000000000000 200.590 > 65 75 Hg 0.00000000000000 0.75000000000000 0.25000000000000 200.590 > 65 76 Hg 0.50000000000000 0.75000000000000 0.25000000000000 200.590 > 65 77 Hg 0.00000000000000 0.25000000000000 0.75000000000000 200.590 > 65 78 Hg 0.50000000000000 0.25000000000000 0.75000000000000 200.590 > 65 79 Hg 0.00000000000000 0.75000000000000 0.75000000000000 200.590 > 65 80 Hg 0.50000000000000 0.75000000000000 0.75000000000000 200.590 > 65 81 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 65 82 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 65 83 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 65 84 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 65 85 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 65 86 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 65 87 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 65 88 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 65 89 Hg 0.25000000000000 0.25000000000000 0.00000000000000 200.590 > 65 90 Hg 0.75000000000000 0.25000000000000 0.00000000000000 200.590 > 65 91 Hg 0.25000000000000 0.75000000000000 0.00000000000000 200.590 > 65 92 Hg 0.75000000000000 0.75000000000000 0.00000000000000 200.590 > 65 93 Hg 0.25000000000000 0.25000000000000 0.50000000000000 200.590 > 65 94 Hg 0.75000000000000 0.25000000000000 0.50000000000000 200.590 > 65 95 Hg 0.25000000000000 0.75000000000000 0.50000000000000 200.590 > 65 96 Hg 0.75000000000000 0.75000000000000 0.50000000000000 200.590 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 -------------------------- Born effective charges -------------------------- 1 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 2 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 3 Hg 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 ---------------------------------------------------------------------------- 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[ 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 (xyz) -0.00000001 (xyz) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:44:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:44:55]------------------------- 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: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.774086840000001 2.774086840000001 b 2.774086840000001 0.000000000000000 2.774086840000001 c 2.774086840000001 2.774086840000001 0.000000000000000 Atomic positions (fractional): 1 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.096347360000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.096347360000003 0.000000000000000 c 0.000000000000000 0.000000000000000 11.096347360000003 Atomic positions (fractional): 1 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 9 65 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 65 66 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 65 67 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 65 68 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 65 69 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 65 70 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 65 71 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 65 72 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 65 73 Hg 0.00000000000000 0.25000000000000 0.25000000000000 200.590 > 65 74 Hg 0.50000000000000 0.25000000000000 0.25000000000000 200.590 > 65 75 Hg 0.00000000000000 0.75000000000000 0.25000000000000 200.590 > 65 76 Hg 0.50000000000000 0.75000000000000 0.25000000000000 200.590 > 65 77 Hg 0.00000000000000 0.25000000000000 0.75000000000000 200.590 > 65 78 Hg 0.50000000000000 0.25000000000000 0.75000000000000 200.590 > 65 79 Hg 0.00000000000000 0.75000000000000 0.75000000000000 200.590 > 65 80 Hg 0.50000000000000 0.75000000000000 0.75000000000000 200.590 > 65 81 Hg 0.25000000000000 0.00000000000000 0.25000000000000 200.590 > 65 82 Hg 0.75000000000000 0.00000000000000 0.25000000000000 200.590 > 65 83 Hg 0.25000000000000 0.50000000000000 0.25000000000000 200.590 > 65 84 Hg 0.75000000000000 0.50000000000000 0.25000000000000 200.590 > 65 85 Hg 0.25000000000000 0.00000000000000 0.75000000000000 200.590 > 65 86 Hg 0.75000000000000 0.00000000000000 0.75000000000000 200.590 > 65 87 Hg 0.25000000000000 0.50000000000000 0.75000000000000 200.590 > 65 88 Hg 0.75000000000000 0.50000000000000 0.75000000000000 200.590 > 65 89 Hg 0.25000000000000 0.25000000000000 0.00000000000000 200.590 > 65 90 Hg 0.75000000000000 0.25000000000000 0.00000000000000 200.590 > 65 91 Hg 0.25000000000000 0.75000000000000 0.00000000000000 200.590 > 65 92 Hg 0.75000000000000 0.75000000000000 0.00000000000000 200.590 > 65 93 Hg 0.25000000000000 0.25000000000000 0.50000000000000 200.590 > 65 94 Hg 0.75000000000000 0.25000000000000 0.50000000000000 200.590 > 65 95 Hg 0.25000000000000 0.75000000000000 0.50000000000000 200.590 > 65 96 Hg 0.75000000000000 0.75000000000000 0.50000000000000 200.590 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 0.0000000 0.0000000 0.0000000 3.9365111 -------------------------- Born effective charges -------------------------- 1 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 2 F -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 0.0000000 0.0000000 0.0000000 -1.3513017 3 Hg 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 0.0000000 0.0000000 0.0000000 2.7026034 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 16 ] 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: 1.19, Number of G-points: 307, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/145) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/145) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -9.858 9.858 9.858) 17.074 0.336 ( -9.858 9.858 9.858) 17.074 0.694 ( -20.437 20.437 20.437) 35.398 5.800 ( 0.739 -0.739 -0.739) 1.280 5.800 ( 0.739 -0.739 -0.739) 1.280 7.175 ( -1.120 1.120 1.120) 1.939 7.175 ( -1.120 1.120 1.120) 1.939 7.202 ( -2.656 2.656 2.656) 4.600 9.677 ( 0.861 -0.861 -0.861) 1.491 ======================= Grid point 2 (3/145) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -9.416 9.416 9.416) 16.308 0.663 ( -9.416 9.416 9.416) 16.308 1.377 ( -19.918 19.918 19.918) 34.498 5.770 ( 0.899 -0.899 -0.899) 1.558 5.770 ( 0.899 -0.899 -0.899) 1.558 7.228 ( -1.941 1.941 1.941) 3.361 7.228 ( -1.941 1.941 1.941) 3.361 7.321 ( -4.134 4.134 4.134) 7.160 9.643 ( 1.012 -1.012 -1.012) 1.753 ======================= Grid point 3 (4/145) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -8.455 8.455 8.455) 14.644 0.966 ( -8.455 8.455 8.455) 14.644 2.032 ( -18.677 18.677 18.677) 32.350 5.745 ( 0.513 -0.513 -0.513) 0.889 5.745 ( 0.513 -0.513 -0.513) 0.889 7.303 ( -2.461 2.461 2.461) 4.262 7.303 ( -2.461 2.461 2.461) 4.262 7.464 ( -4.085 4.085 4.085) 7.075 9.619 ( 0.291 -0.291 -0.291) 0.504 ======================= Grid point 4 (5/145) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -6.906 6.906 6.906) 11.962 1.227 ( -6.906 6.906 6.906) 11.962 2.627 ( -16.365 16.365 16.365) 28.345 5.736 ( 0.059 -0.059 -0.059) 0.103 5.736 ( 0.059 -0.059 -0.059) 0.103 7.392 ( -2.787 2.787 2.787) 4.828 7.392 ( -2.787 2.787 2.787) 4.828 7.588 ( -3.223 3.223 3.223) 5.582 9.626 ( -0.688 0.688 0.688) 1.191 ======================= Grid point 5 (6/145) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -5.010 5.010 5.010) 8.677 1.429 ( -5.010 5.010 5.010) 8.677 3.125 ( -12.912 12.912 12.912) 22.363 5.738 ( -0.099 0.099 0.099) 0.171 5.738 ( -0.099 0.099 0.099) 0.171 7.488 ( -2.853 2.853 2.853) 4.942 7.488 ( -2.853 2.853 2.853) 4.942 7.684 ( -2.492 2.492 2.492) 4.316 9.659 ( -1.130 1.130 1.130) 1.957 ======================= Grid point 6 (7/145) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -3.136 3.136 3.136) 5.432 1.566 ( -3.136 3.136 3.136) 5.432 3.491 ( -8.698 8.698 8.698) 15.065 5.740 ( -0.019 0.019 0.019) 0.032 5.740 ( -0.019 0.019 0.019) 0.032 7.579 ( -2.429 2.429 2.429) 4.207 7.579 ( -2.429 2.429 2.429) 4.207 7.760 ( -2.004 2.004 2.004) 3.472 9.695 ( -0.903 0.903 0.903) 1.565 ======================= Grid point 7 (8/145) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -1.482 1.482 1.482) 2.567 1.644 ( -1.482 1.482 1.482) 2.567 3.711 ( -4.298 4.298 4.298) 7.443 5.739 ( 0.046 -0.046 -0.046) 0.080 5.739 ( 0.046 -0.046 -0.046) 0.080 7.646 ( -1.411 1.411 1.411) 2.444 7.646 ( -1.411 1.411 1.411) 2.444 7.816 ( -1.236 1.236 1.236) 2.141 9.717 ( -0.425 0.425 0.425) 0.737 ======================= Grid point 8 (9/145) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.000 0.000 0.000) 0.000 1.668 ( -0.000 0.000 0.000) 0.000 3.783 ( -0.000 0.000 0.000) 0.000 5.738 ( -0.000 0.000 0.000) 0.000 5.738 ( -0.000 0.000 0.000) 0.000 7.670 ( -0.000 0.000 0.000) 0.000 7.670 ( -0.000 0.000 0.000) 0.000 7.838 ( -0.000 0.000 0.000) 0.000 9.724 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/145) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -0.000 0.000 9.893) 9.893 0.222 ( -0.000 0.000 9.893) 9.893 0.911 ( -0.000 0.000 39.503) 39.503 5.642 ( 0.000 -0.000 -13.614) 13.614 5.642 ( 0.000 -0.000 -13.614) 13.614 7.045 ( 0.000 -0.000 -9.760) 9.760 7.337 ( -0.000 0.000 14.423) 14.423 7.337 ( -0.000 0.000 14.423) 14.423 9.745 ( -0.000 0.000 4.529) 4.529 ======================= Grid point 19 (11/145) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -9.646 9.646 7.302) 15.473 0.552 ( -13.684 13.684 7.859) 20.886 1.409 ( -6.072 6.072 35.249) 36.279 5.501 ( -2.854 2.854 -16.901) 17.376 5.648 ( -12.143 12.143 -15.924) 23.420 6.938 ( -3.006 3.006 -14.812) 15.410 7.474 ( 3.242 -3.242 18.327) 18.892 7.494 ( 2.312 -2.312 17.925) 18.221 9.746 ( 4.375 -4.375 6.380) 8.888 ======================= Grid point 20 (12/145) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -10.654 10.654 6.020) 16.226 0.930 ( -10.553 10.553 9.997) 17.964 1.958 ( -10.430 10.430 28.513) 32.102 5.398 ( -5.745 5.745 -18.307) 20.029 5.755 ( -10.395 10.395 -11.699) 18.788 6.861 ( -8.175 8.175 -20.578) 23.603 7.612 ( 3.422 -3.422 19.269) 19.867 7.632 ( 4.250 -4.250 19.649) 20.548 9.719 ( 4.617 -4.617 7.453) 9.909 ======================= Grid point 21 (13/145) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -9.562 9.562 5.310) 14.529 1.244 ( -6.380 6.380 11.707) 14.781 2.504 ( -12.511 12.511 21.730) 28.022 5.350 ( -8.328 8.328 -18.211) 21.687 5.830 ( -5.331 5.331 -7.239) 10.452 6.857 ( -14.414 14.414 -24.799) 32.101 7.743 ( 5.724 -5.724 19.868) 21.454 7.744 ( 4.061 -4.061 18.690) 19.552 9.715 ( 3.664 -3.664 8.499) 9.954 ======================= Grid point 22 (14/145) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -7.392 7.392 4.489) 11.377 1.480 ( -2.769 2.769 11.871) 12.500 2.994 ( -12.061 12.061 15.413) 22.989 5.360 ( -10.014 10.014 -16.997) 22.124 5.826 ( -1.902 1.902 -7.633) 8.093 6.953 ( -18.332 18.332 -24.145) 35.428 7.821 ( 6.666 -6.666 18.714) 20.954 7.848 ( 4.897 -4.897 17.690) 18.997 9.743 ( 2.921 -2.921 9.239) 10.120 ======================= Grid point 23 (15/145) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -4.877 4.877 3.481) 7.726 1.639 ( 0.052 -0.052 11.065) 11.065 3.381 ( -9.643 9.643 9.463) 16.599 5.412 ( -10.464 10.464 -14.944) 21.031 5.754 ( -1.724 1.724 -11.757) 12.007 7.123 ( -18.370 18.370 -19.825) 32.679 7.863 ( 7.150 -7.150 16.273) 19.159 7.922 ( 5.473 -5.473 16.252) 18.001 9.783 ( 2.963 -2.963 9.453) 10.340 ======================= Grid point 24 (16/145) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -2.573 2.573 2.427) 4.374 1.731 ( 2.197 -2.197 9.857) 10.336 3.636 ( -6.194 6.194 3.989) 9.625 5.490 ( -9.867 9.867 -12.162) 18.510 5.650 ( -3.406 3.406 -16.608) 17.293 7.317 ( -15.761 15.761 -14.539) 26.612 7.863 ( 7.391 -7.391 12.675) 16.429 7.965 ( 5.891 -5.891 13.923) 16.225 9.817 ( 3.554 -3.554 9.337) 10.604 ======================= Grid point 25 (17/145) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.638 0.638 1.430) 1.691 1.764 ( 3.892 -3.892 8.321) 9.977 3.750 ( -2.391 2.391 -0.844) 3.486 5.539 ( -5.699 5.699 -21.131) 22.616 5.581 ( -8.680 8.680 -8.622) 15.001 7.494 ( -11.630 11.630 -9.271) 18.880 7.812 ( 7.560 -7.560 8.094) 13.410 7.968 ( 6.255 -6.255 10.893) 14.033 9.832 ( 4.225 -4.225 9.004) 10.806 ======================= Grid point 26 (18/145) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.079 -1.079 0.525) 1.614 1.742 ( 5.341 -5.341 6.179) 9.758 3.725 ( 1.634 -1.634 -5.092) 5.592 5.433 ( -7.996 7.996 -25.154) 27.579 5.687 ( -7.137 7.137 -4.239) 10.948 7.626 ( -6.652 6.652 -4.117) 10.269 7.703 ( 7.549 -7.549 2.682) 11.008 7.931 ( 6.304 -6.304 7.919) 11.924 9.829 ( 4.744 -4.744 8.306) 10.677 ======================= Grid point 27 (19/145) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.855 -2.855 -0.270) 4.047 1.660 ( 6.661 -6.661 3.048) 9.901 3.561 ( 6.013 -6.013 -8.774) 12.219 5.334 ( -10.057 10.057 -28.293) 31.667 5.807 ( -5.040 5.040 1.059) 7.206 7.535 ( 6.858 -6.858 -3.430) 10.288 7.698 ( -1.246 1.246 1.002) 2.027 7.870 ( 5.539 -5.539 5.348) 9.484 9.805 ( 5.084 -5.084 7.201) 10.176 ======================= Grid point 28 (20/145) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 7.828 -7.828 -1.279) 11.144 1.538 ( 4.936 -4.936 -0.928) 7.042 3.258 ( 10.684 -10.684 -11.425) 18.943 5.253 ( -11.841 11.841 -29.736) 34.127 5.934 ( -1.920 1.920 7.217) 7.710 7.326 ( 4.696 -4.696 -9.993) 11.999 7.702 ( 3.965 -3.965 5.269) 7.694 7.810 ( 4.156 -4.156 3.388) 6.784 9.764 ( 5.100 -5.100 6.035) 9.405 ======================= Grid point 29 (21/145) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 8.639 -8.639 -6.440) 13.811 1.387 ( 7.354 -7.354 -1.385) 10.492 2.830 ( 15.262 -15.262 -12.217) 24.801 5.205 ( -13.316 13.316 -28.630) 34.269 6.046 ( 2.574 -2.574 13.454) 13.938 7.116 ( 0.421 -0.421 -16.074) 16.085 7.645 ( 6.392 -6.392 5.705) 10.690 7.751 ( 4.909 -4.909 3.878) 7.952 9.718 ( 4.454 -4.454 5.266) 8.211 ======================= Grid point 30 (22/145) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 8.896 -8.896 -11.150) 16.811 1.176 ( 9.813 -9.813 -1.511) 13.960 2.308 ( 19.305 -19.305 -10.615) 29.293 5.215 ( -14.205 14.205 -24.362) 31.576 6.104 ( 7.424 -7.424 16.092) 19.215 6.969 ( -4.965 4.965 -17.998) 19.319 7.547 ( 6.952 -6.952 3.642) 10.484 7.668 ( 6.908 -6.908 4.938) 10.947 9.689 ( 3.047 -3.047 4.794) 6.445 ======================= Grid point 31 (23/145) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 8.856 -8.856 -12.616) 17.777 0.916 ( 11.869 -11.869 -1.142) 16.824 1.736 ( 22.565 -22.565 -6.634) 32.595 5.303 ( -13.888 13.888 -15.896) 25.267 6.067 ( 8.768 -8.768 9.996) 15.927 6.945 ( -7.230 7.230 -10.897) 14.943 7.419 ( 6.775 -6.775 1.413) 9.685 7.551 ( 8.202 -8.202 4.384) 12.400 9.688 ( 1.414 -1.414 3.542) 4.067 ======================= Grid point 32 (24/145) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 8.795 -8.795 0.000) 12.438 0.624 ( 13.241 -13.241 0.000) 18.725 1.159 ( 24.805 -24.805 0.000) 35.080 5.497 ( -11.839 11.839 0.000) 16.743 5.950 ( 6.200 -6.200 0.000) 8.768 7.032 ( -5.460 5.460 0.000) 7.721 7.286 ( 5.422 -5.422 0.000) 7.668 7.393 ( 8.212 -8.212 0.000) 11.613 9.693 ( 0.283 -0.283 0.000) 0.400 ======================= Grid point 35 (25/145) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -0.000 0.000 10.081) 10.081 0.447 ( -0.000 0.000 10.081) 10.081 1.761 ( -0.000 0.000 35.610) 35.610 5.264 ( 0.000 -0.000 -19.071) 19.071 5.264 ( 0.000 -0.000 -19.071) 19.071 6.718 ( 0.000 -0.000 -19.173) 19.173 7.732 ( -0.000 0.000 19.543) 19.543 7.732 ( -0.000 0.000 19.543) 19.543 9.891 ( -0.000 0.000 8.209) 8.209 ======================= Grid point 36 (26/145) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -7.047 7.047 9.031) 13.450 0.744 ( -13.235 13.235 9.240) 20.874 2.172 ( -2.442 2.442 31.777) 31.964 5.078 ( -3.250 3.250 -20.194) 20.711 5.222 ( -14.530 14.530 -20.763) 29.212 6.502 ( -2.391 2.391 -23.816) 24.055 7.925 ( 2.690 -2.690 20.743) 21.089 7.931 ( 2.244 -2.244 20.159) 20.408 9.937 ( 4.392 -4.392 10.092) 11.850 ======================= Grid point 37 (27/145) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -8.795 8.795 7.941) 14.757 1.156 ( -12.447 12.447 10.315) 20.403 2.580 ( -4.866 4.866 25.837) 26.738 4.962 ( -6.740 6.740 -20.225) 22.359 5.381 ( -18.284 18.284 -19.571) 32.429 6.302 ( -6.831 6.831 -28.943) 30.513 8.082 ( 4.349 -4.349 21.035) 21.916 8.083 ( 4.346 -4.346 19.870) 20.799 9.946 ( 5.458 -5.458 11.910) 14.192 ======================= Grid point 38 (28/145) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -7.832 7.832 7.023) 13.115 1.511 ( -7.569 7.569 12.053) 16.120 2.966 ( -6.898 6.898 18.749) 21.135 4.927 ( -9.909 9.909 -19.359) 23.899 5.529 ( -11.473 11.473 -17.561) 23.909 6.208 ( -17.014 17.014 -32.332) 40.302 8.182 ( 6.209 -6.209 18.780) 20.731 8.201 ( 5.800 -5.800 20.310) 21.904 9.967 ( 5.064 -5.064 13.021) 14.861 ======================= Grid point 39 (29/145) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -5.591 5.591 5.886) 9.857 1.765 ( -2.367 2.367 13.297) 13.712 3.300 ( -7.290 7.290 11.444) 15.404 4.968 ( -12.139 12.139 -17.839) 24.757 5.471 ( -4.754 4.754 -22.892) 23.859 6.361 ( -24.866 24.866 -26.759) 44.189 8.225 ( 7.793 -7.793 16.979) 20.242 8.277 ( 6.993 -6.993 18.826) 21.265 10.007 ( 4.741 -4.741 13.287) 14.883 ======================= Grid point 40 (30/145) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -3.130 3.130 4.538) 6.339 1.922 ( 1.819 -1.819 13.811) 14.049 3.541 ( -5.937 5.937 4.576) 9.562 5.065 ( -13.182 13.182 -15.778) 24.423 5.284 ( -5.184 5.184 -28.660) 29.583 6.663 ( -24.248 24.248 -19.653) 39.524 8.212 ( 9.169 -9.169 14.518) 19.466 8.309 ( 7.958 -7.958 16.633) 20.083 10.047 ( 4.947 -4.947 12.914) 14.687 ======================= Grid point 41 (31/145) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -1.026 1.026 3.144) 3.463 1.998 ( 5.034 -5.034 13.439) 15.208 3.666 ( -3.579 3.579 -1.397) 5.250 5.077 ( -7.256 7.256 -32.392) 33.978 5.202 ( -13.318 13.318 -13.110) 22.947 6.987 ( -20.847 20.847 -13.795) 32.550 8.137 ( 10.490 -10.490 11.411) 18.716 8.293 ( 8.773 -8.773 14.005) 18.710 10.071 ( 5.494 -5.494 12.131) 14.406 ======================= Grid point 42 (32/145) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.646 -0.646 1.849) 2.063 1.998 ( 7.617 -7.617 11.729) 15.926 3.671 ( -0.677 0.677 -6.238) 6.311 4.888 ( -9.334 9.334 -34.261) 36.716 5.369 ( -13.001 13.001 -9.729) 20.801 7.280 ( -16.353 16.353 -8.877) 24.771 7.994 ( 11.841 -11.841 7.677) 18.421 8.231 ( 9.292 -9.292 11.435) 17.419 10.070 ( 6.118 -6.118 10.980) 13.979 ======================= Grid point 43 (33/145) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 2.102 -2.102 0.774) 3.072 1.915 ( 9.743 -9.743 8.131) 15.999 3.558 ( 2.768 -2.768 -9.517) 10.291 4.731 ( -10.965 10.965 -33.921) 37.297 5.569 ( -12.445 12.445 -5.669) 18.491 7.517 ( -11.422 11.422 -4.750) 16.837 7.776 ( 13.059 -13.059 3.424) 18.783 8.137 ( 9.279 -9.279 9.177) 16.013 10.042 ( 6.643 -6.643 9.441) 13.318 ======================= Grid point 44 (34/145) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 3.670 -3.670 0.006) 5.191 1.738 ( 11.372 -11.372 2.685) 16.305 3.336 ( 6.907 -6.907 -10.325) 14.213 4.624 ( -12.150 12.150 -30.969) 35.417 5.802 ( -11.546 11.546 -1.081) 16.364 7.486 ( 13.675 -13.675 -1.135) 19.373 7.685 ( -6.489 6.489 -1.451) 9.291 8.025 ( 8.722 -8.722 7.027) 14.196 9.985 ( 6.847 -6.847 7.610) 12.315 ======================= Grid point 45 (35/145) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 12.369 -12.369 -2.885) 17.729 1.523 ( 5.610 -5.610 -0.415) 7.944 3.020 ( 11.640 -11.640 -8.427) 18.493 4.591 ( -13.089 13.089 -24.807) 30.952 6.062 ( -9.978 9.978 4.046) 14.680 7.143 ( 12.988 -12.988 -5.891) 19.290 7.775 ( -1.713 1.713 0.990) 2.617 7.903 ( 7.845 -7.845 4.435) 11.949 9.909 ( 6.373 -6.373 5.626) 10.624 ======================= Grid point 46 (36/145) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 12.698 -12.698 -5.074) 18.660 1.366 ( 7.893 -7.893 -0.454) 11.171 2.628 ( 16.329 -16.329 -4.769) 23.580 4.668 ( -13.749 13.749 -14.604) 24.318 6.335 ( -6.258 6.258 11.041) 14.151 6.784 ( 9.294 -9.294 -12.093) 17.861 7.753 ( 7.390 -7.390 3.094) 10.899 7.797 ( 2.373 -2.373 0.506) 3.394 9.830 ( 4.991 -4.991 3.296) 7.790 ======================= Grid point 47 (37/145) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 12.108 -12.108 0.000) 17.123 1.159 ( 10.147 -10.147 0.000) 14.350 2.187 ( 20.196 -20.196 0.000) 28.562 4.895 ( -13.987 13.987 0.000) 19.780 6.380 ( 12.830 -12.830 0.000) 18.145 6.670 ( -10.452 10.452 0.000) 14.781 7.594 ( 7.715 -7.715 0.000) 10.911 7.722 ( 5.163 -5.163 0.000) 7.301 9.759 ( 3.077 -3.077 0.000) 4.351 ======================= Grid point 52 (38/145) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -0.000 0.000 10.470) 10.470 0.678 ( -0.000 0.000 10.470) 10.470 2.502 ( -0.000 0.000 29.968) 29.968 4.804 ( 0.000 -0.000 -21.562) 21.562 4.804 ( 0.000 -0.000 -21.562) 21.562 6.187 ( 0.000 -0.000 -27.758) 27.758 8.183 ( -0.000 0.000 20.027) 20.027 8.183 ( -0.000 0.000 20.027) 20.027 10.103 ( -0.000 0.000 10.387) 10.387 ======================= Grid point 53 (39/145) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -5.539 5.539 10.137) 12.811 0.966 ( -12.810 12.810 10.400) 20.889 2.824 ( -0.423 0.423 25.934) 25.941 4.601 ( -3.935 3.935 -22.013) 22.705 4.734 ( -14.873 14.873 -22.317) 30.667 5.872 ( -1.853 1.853 -31.794) 31.902 8.379 ( 2.308 -2.308 19.248) 19.523 8.383 ( 2.036 -2.036 19.491) 19.702 10.184 ( 3.349 -3.349 11.447) 12.388 ======================= Grid point 54 (40/145) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -7.196 7.196 9.454) 13.890 1.398 ( -13.427 13.427 11.176) 22.034 3.104 ( -1.187 1.187 20.478) 20.547 4.491 ( -8.092 8.092 -21.523) 24.376 4.919 ( -21.620 21.620 -20.934) 37.055 5.564 ( -5.491 5.491 -36.252) 37.074 8.512 ( 4.547 -4.547 17.917) 19.036 8.530 ( 3.857 -3.857 18.480) 19.268 10.227 ( 4.545 -4.545 12.574) 14.122 ======================= Grid point 55 (41/145) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -6.003 6.003 8.480) 11.999 1.787 ( -8.897 8.897 12.372) 17.646 3.336 ( -2.079 2.079 13.989) 14.294 4.480 ( -11.773 11.773 -20.197) 26.175 5.059 ( -7.452 7.452 -25.619) 27.702 5.452 ( -24.916 24.916 -32.073) 47.647 8.578 ( 6.626 -6.626 16.149) 18.671 8.624 ( 5.569 -5.569 16.950) 18.690 10.267 ( 4.705 -4.705 12.945) 14.555 ======================= Grid point 56 (42/145) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -3.568 3.568 7.004) 8.632 2.071 ( -3.326 3.326 13.686) 14.472 3.503 ( -2.297 2.297 6.560) 7.321 4.561 ( -14.339 14.339 -18.087) 27.173 4.809 ( -4.526 4.526 -35.216) 35.793 5.818 ( -29.899 29.899 -20.488) 46.986 8.577 ( 8.541 -8.541 14.012) 18.500 8.661 ( 7.100 -7.100 14.978) 18.033 10.304 ( 4.800 -4.800 12.431) 14.164 ======================= Grid point 57 (43/145) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -1.179 1.179 5.161) 5.423 2.247 ( 1.899 -1.899 14.637) 14.881 3.582 ( -1.913 1.913 -1.201) 2.960 4.523 ( -6.642 6.642 -37.123) 38.293 4.712 ( -15.614 15.614 -15.213) 26.815 6.276 ( -27.600 27.600 -14.319) 41.576 8.508 ( 10.396 -10.396 11.502) 18.667 8.642 ( 8.418 -8.418 12.707) 17.413 10.326 ( 5.133 -5.133 11.288) 13.421 ======================= Grid point 58 (44/145) ======================= q-point: (-0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 0.618 -0.618 3.272) 3.387 2.312 ( 6.641 -6.641 13.791) 16.685 3.564 ( -1.334 1.334 -8.204) 8.418 4.286 ( -8.614 8.614 -34.975) 37.036 4.917 ( -15.966 15.966 -11.664) 25.414 6.722 ( -23.560 23.560 -9.455) 34.634 8.365 ( 12.326 -12.326 8.594) 19.435 8.570 ( 9.414 -9.414 10.352) 16.865 10.324 ( 5.664 -5.664 9.745) 12.615 ======================= Grid point 60 (45/145) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 1.865 -1.865 1.666) 3.120 2.251 ( 10.557 -10.557 9.400) 17.643 3.469 ( -0.345 0.345 -11.357) 11.368 4.128 ( -9.717 9.717 -29.690) 32.716 5.167 ( -15.871 15.871 -7.711) 23.732 7.115 ( -18.670 18.670 -5.587) 26.988 8.144 ( 14.334 -14.334 5.383) 20.974 8.455 ( 9.899 -9.899 8.011) 16.129 10.289 ( 6.281 -6.281 7.874) 11.871 ======================= Grid point 61 (46/145) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 2.898 -2.898 0.571) 4.138 2.051 ( 12.995 -12.995 2.720) 18.578 3.333 ( 2.372 -2.372 -8.708) 9.331 4.057 ( -10.434 10.434 -22.855) 27.204 5.457 ( -15.566 15.566 -3.837) 22.346 7.431 ( -13.444 13.444 -2.667) 19.198 7.842 ( 16.164 -16.164 2.217) 22.966 8.309 ( 9.772 -9.772 5.579) 14.904 10.218 ( 6.809 -6.809 5.658) 11.169 ======================= Grid point 62 (47/145) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 4.139 -4.139 0.036) 5.853 1.747 ( 14.098 -14.098 -1.262) 19.978 3.158 ( 6.903 -6.903 -4.225) 10.638 4.096 ( -11.399 11.399 -13.190) 20.830 5.778 ( -15.075 15.075 -0.712) 21.332 7.473 ( 17.349 -17.349 -0.184) 24.535 7.657 ( -8.203 8.203 -0.732) 11.624 8.143 ( 9.197 -9.197 2.882) 13.322 10.111 ( 6.933 -6.933 3.057) 10.270 ======================= Grid point 63 (48/145) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 14.192 -14.192 0.000) 20.071 1.519 ( 5.845 -5.845 0.000) 8.267 2.922 ( 11.898 -11.898 0.000) 16.827 4.289 ( -12.556 12.556 0.000) 17.757 6.109 ( -14.203 14.203 0.000) 20.086 7.074 ( 17.305 -17.305 0.000) 24.473 7.782 ( -3.140 3.140 0.000) 4.441 7.959 ( 8.552 -8.552 0.000) 12.094 9.978 ( 6.330 -6.330 0.000) 8.953 ======================= Grid point 70 (49/145) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 0.000 11.167) 11.167 0.921 ( -0.000 0.000 11.167) 11.167 3.105 ( -0.000 0.000 23.503) 23.503 4.300 ( 0.000 -0.000 -23.009) 23.009 4.300 ( 0.000 -0.000 -23.009) 23.009 5.479 ( 0.000 -0.000 -34.739) 34.739 8.616 ( -0.000 0.000 18.060) 18.060 8.616 ( -0.000 0.000 18.060) 18.060 10.345 ( -0.000 0.000 10.772) 10.772 ======================= Grid point 71 (50/145) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -4.602 4.602 11.261) 13.006 1.212 ( -12.609 12.609 11.419) 21.175 3.336 ( 1.066 -1.066 19.464) 19.522 4.092 ( -4.690 4.690 -23.022) 23.958 4.223 ( -15.609 15.609 -22.879) 31.792 5.086 ( -1.178 1.178 -37.552) 37.589 8.784 ( 2.369 -2.369 16.428) 16.766 8.791 ( 1.810 -1.810 16.496) 16.693 10.438 ( 2.303 -2.303 10.795) 11.276 ======================= Grid point 72 (51/145) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -5.764 5.764 10.816) 13.543 1.656 ( -13.846 13.846 11.625) 22.772 3.500 ( 1.452 -1.452 14.757) 14.899 3.998 ( -9.543 9.543 -22.027) 25.833 4.451 ( -25.223 25.223 -20.514) 41.149 4.690 ( -3.152 3.152 -40.541) 40.786 8.879 ( 4.667 -4.667 14.492) 15.924 8.905 ( 3.607 -3.607 14.639) 15.502 10.494 ( 3.373 -3.373 10.775) 11.784 ======================= Grid point 73 (52/145) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -4.020 4.020 9.532) 11.099 2.061 ( -10.050 10.050 11.704) 18.411 3.594 ( 2.284 -2.284 8.819) 9.392 4.026 ( -13.809 13.809 -19.815) 27.821 4.298 ( -3.387 3.387 -39.538) 39.827 4.892 ( -31.809 31.809 -18.607) 48.681 8.900 ( 6.836 -6.836 12.343) 15.678 8.957 ( 5.363 -5.363 12.550) 14.664 10.530 ( 3.855 -3.855 10.141) 11.514 ======================= Grid point 74 (53/145) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -1.330 1.330 7.262) 7.502 2.368 ( -5.169 5.169 12.235) 14.253 3.580 ( 2.987 -2.987 -1.836) 4.606 3.967 ( -5.487 5.487 -35.334) 36.176 4.168 ( -16.660 16.660 -16.249) 28.620 5.442 ( -32.232 32.232 -13.159) 47.444 8.849 ( 8.924 -8.924 9.988) 16.095 8.947 ( 6.993 -6.993 10.306) 14.283 10.547 ( 4.241 -4.241 8.873) 10.709 ======================= Grid point 75 (54/145) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 0.803 -0.803 4.566) 4.705 2.559 ( 0.980 -0.980 12.285) 12.363 3.422 ( -0.079 0.079 -17.413) 17.413 3.773 ( -5.388 5.388 -21.994) 23.276 4.401 ( -17.852 17.852 -11.750) 27.847 6.021 ( -29.454 29.454 -8.415) 42.496 8.722 ( 11.053 -11.053 7.394) 17.291 8.876 ( 8.388 -8.388 7.962) 14.287 10.537 ( 4.714 -4.714 7.170) 9.790 ======================= Grid point 76 (55/145) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 2.030 -2.030 2.223) 3.631 2.565 ( 8.342 -8.342 6.538) 13.487 3.276 ( -3.984 3.984 -14.453) 15.512 3.681 ( -5.482 5.482 -16.366) 18.109 4.700 ( -17.903 17.903 -7.079) 26.290 6.563 ( -24.961 24.961 -4.656) 35.606 8.516 ( 13.291 -13.291 4.609) 19.354 8.751 ( 9.400 -9.400 5.508) 14.390 10.494 ( 5.324 -5.324 5.148) 9.121 ======================= Grid point 77 (56/145) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 2.661 -2.661 0.688) 3.825 2.358 ( 12.241 -12.241 0.205) 17.313 3.255 ( -2.299 2.299 -4.559) 5.600 3.664 ( -7.256 7.256 -10.886) 14.960 5.043 ( -17.412 17.412 -2.949) 24.801 7.031 ( -19.655 19.655 -1.857) 27.859 8.228 ( 15.485 -15.485 1.924) 21.983 8.580 ( 9.878 -9.878 2.868) 14.262 10.411 ( 6.043 -6.043 2.776) 8.986 ======================= Grid point 78 (57/145) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 3.209 -3.209 0.000) 4.538 2.059 ( 13.901 -13.901 0.000) 19.660 3.235 ( 2.079 -2.079 0.000) 2.940 3.788 ( -9.427 9.427 0.000) 13.332 5.411 ( -16.602 16.602 0.000) 23.479 7.401 ( -14.003 14.003 0.000) 19.803 7.868 ( 17.153 -17.153 0.000) 24.259 8.374 ( 9.772 -9.772 0.000) 13.820 10.283 ( 6.691 -6.691 0.000) 9.463 ======================= Grid point 87 (58/145) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.000 0.000 12.285) 12.285 1.184 ( -0.000 0.000 12.285) 12.285 3.561 ( -0.000 0.000 16.997) 16.997 3.774 ( 0.000 -0.000 -23.517) 23.517 3.774 ( 0.000 -0.000 -23.517) 23.517 4.644 ( 0.000 -0.000 -38.762) 38.762 8.986 ( -0.000 0.000 14.526) 14.526 8.986 ( -0.000 0.000 14.526) 14.526 10.576 ( -0.000 0.000 9.483) 9.483 ======================= Grid point 88 (59/145) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -3.848 3.848 12.629) 13.751 1.481 ( -12.073 12.073 12.438) 21.124 3.572 ( -5.437 5.437 -22.953) 24.206 3.655 ( -7.091 7.091 -6.804) 12.119 3.755 ( -7.207 7.207 -3.001) 10.625 4.214 ( -0.878 0.878 -38.629) 38.648 9.110 ( 2.380 -2.380 12.382) 12.831 9.118 ( 1.755 -1.755 12.384) 12.630 10.659 ( 1.591 -1.591 8.610) 8.899 ======================= Grid point 89 (60/145) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -4.141 4.141 11.915) 13.277 1.916 ( -13.257 13.257 11.235) 21.856 3.510 ( -11.189 11.189 -20.920) 26.231 3.750 ( -3.748 3.748 -37.252) 37.627 3.771 ( 0.442 -0.442 6.448) 6.478 4.036 ( -23.353 23.353 -17.418) 37.338 9.157 ( 4.675 -4.675 10.105) 12.076 9.185 ( 3.519 -3.519 10.094) 11.254 10.703 ( 2.556 -2.556 7.616) 8.431 ======================= Grid point 90 (61/145) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -1.582 1.582 9.257) 9.524 2.302 ( -10.575 10.575 9.349) 17.637 3.387 ( -2.591 2.591 -35.843) 36.029 3.609 ( -16.251 16.251 -16.548) 28.321 3.766 ( 4.399 -4.399 3.567) 7.170 4.552 ( -33.672 33.672 -11.736) 49.044 9.128 ( 6.877 -6.877 7.719) 12.417 9.186 ( 5.248 -5.248 7.721) 10.710 10.716 ( 3.210 -3.210 6.227) 7.706 ======================= Grid point 91 (62/145) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 0.980 -0.980 5.290) 5.468 2.600 ( -6.983 6.983 7.781) 12.572 3.091 ( -3.644 3.644 -27.739) 28.213 3.670 ( 4.885 -4.885 -1.348) 7.038 3.858 ( -19.007 19.007 -10.440) 28.837 5.220 ( -33.785 33.785 -6.609) 48.234 9.021 ( 9.066 -9.066 5.195) 13.834 9.123 ( 6.868 -6.868 5.280) 11.055 10.698 ( 3.770 -3.770 4.471) 6.958 ======================= Grid point 92 (63/145) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 2.257 -2.257 1.934) 3.732 2.716 ( 1.704 -1.704 -1.157) 2.674 3.004 ( -7.763 7.763 -7.741) 13.433 3.540 ( 2.957 -2.957 -4.374) 6.051 4.211 ( -19.434 19.434 -4.568) 27.861 5.895 ( -30.395 30.395 -2.775) 43.074 8.835 ( 11.327 -11.327 2.551) 16.220 8.997 ( 8.277 -8.277 2.727) 12.019 10.645 ( 4.380 -4.380 2.408) 6.645 ======================= Grid point 93 (64/145) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 2.621 -2.621 0.000) 3.707 2.588 ( 7.969 -7.969 0.000) 11.270 3.139 ( -5.883 5.883 0.000) 8.320 3.493 ( -2.283 2.283 0.000) 3.228 4.617 ( -18.667 18.667 0.000) 26.399 6.511 ( -25.412 25.412 0.000) 35.938 8.568 ( 13.592 -13.592 0.000) 19.222 8.813 ( 9.335 -9.335 0.000) 13.201 10.552 ( 5.145 -5.145 0.000) 7.276 ======================= Grid point 104 (65/145) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.000 0.000 13.820) 13.820 1.478 ( -0.000 0.000 13.820) 13.820 3.250 ( 0.000 -0.000 -22.780) 22.780 3.250 ( 0.000 -0.000 -22.780) 22.780 3.774 ( 0.000 -0.000 -37.227) 37.227 3.874 ( -0.000 0.000 10.896) 10.896 9.264 ( -0.000 0.000 10.054) 10.054 9.264 ( -0.000 0.000 10.054) 10.054 10.763 ( -0.000 0.000 6.937) 6.937 ======================= Grid point 105 (66/145) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -2.872 2.872 13.944) 14.524 1.770 ( -10.398 10.398 13.110) 19.700 3.070 ( -6.381 6.381 -21.153) 22.998 3.150 ( -11.122 11.122 -25.952) 30.346 3.434 ( -7.124 7.124 -27.603) 29.384 3.952 ( 2.472 -2.472 7.646) 8.407 9.337 ( 2.352 -2.352 7.638) 8.331 9.344 ( 1.739 -1.739 7.625) 8.012 10.818 ( 1.223 -1.223 5.470) 5.736 ======================= Grid point 106 (67/145) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -1.588 1.588 10.954) 11.182 2.149 ( -11.106 11.106 9.096) 18.150 2.946 ( -2.988 2.988 -29.136) 29.441 3.082 ( -13.703 13.703 -16.065) 25.171 3.695 ( -29.980 29.980 -11.112) 43.830 3.934 ( 5.096 -5.096 4.359) 8.423 9.330 ( 4.629 -4.629 5.170) 8.342 9.357 ( 3.474 -3.474 5.138) 7.109 10.833 ( 2.156 -2.156 3.887) 4.940 ======================= Grid point 107 (68/145) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 1.152 -1.152 4.638) 4.916 2.470 ( -10.188 10.188 5.652) 15.477 2.742 ( -3.371 3.371 -18.196) 18.810 3.325 ( -18.965 18.965 -7.306) 27.798 3.823 ( 7.107 -7.107 1.097) 10.110 4.371 ( -35.491 35.491 -4.106) 50.360 9.245 ( 6.857 -6.857 2.624) 10.046 9.303 ( 5.179 -5.179 2.608) 7.774 10.809 ( 2.910 -2.910 2.075) 4.609 ======================= Grid point 108 (69/145) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 2.182 -2.182 0.000) 3.085 2.683 ( -2.082 2.082 0.000) 2.944 2.756 ( -10.421 10.421 0.000) 14.737 3.655 ( 7.579 -7.579 0.000) 10.718 3.734 ( -20.222 20.222 0.000) 28.598 5.145 ( -34.402 34.402 0.000) 48.652 9.080 ( 9.096 -9.096 0.000) 12.863 9.183 ( 6.810 -6.810 0.000) 9.631 10.748 ( 3.603 -3.603 0.000) 5.096 ======================= Grid point 123 (70/145) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -0.000 0.000 14.902) 14.902 1.805 ( -0.000 0.000 14.902) 14.902 2.763 ( 0.000 -0.000 -19.923) 19.923 2.763 ( 0.000 -0.000 -19.923) 19.923 3.044 ( 0.000 -0.000 -25.300) 25.300 4.056 ( -0.000 0.000 5.289) 5.289 9.435 ( -0.000 0.000 5.114) 5.114 9.435 ( -0.000 0.000 5.114) 5.114 10.883 ( -0.000 0.000 3.635) 3.635 ======================= Grid point 124 (71/145) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -0.653 0.653 10.969) 11.008 2.049 ( -6.750 6.750 10.174) 13.951 2.616 ( -3.133 3.133 -16.875) 17.447 2.656 ( -8.550 8.550 -13.575) 18.179 3.011 ( -18.176 18.176 -10.199) 27.653 4.067 ( 2.944 -2.944 2.522) 4.868 9.452 ( 2.323 -2.323 2.575) 4.174 9.459 ( 1.729 -1.729 2.569) 3.547 10.902 ( 1.087 -1.087 1.866) 2.418 ======================= Grid point 125 (72/145) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 1.161 -1.161 0.000) 1.642 2.285 ( -9.206 9.206 0.000) 13.019 2.568 ( -2.388 2.388 0.000) 3.377 2.872 ( -16.420 16.420 0.000) 23.221 3.561 ( -32.269 32.269 0.000) 45.635 3.984 ( 5.444 -5.444 0.000) 7.699 9.389 ( 4.603 -4.603 0.000) 6.510 9.415 ( 3.456 -3.456 0.000) 4.887 10.877 ( 2.046 -2.046 0.000) 2.893 ======================= Grid point 143 (73/145) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 0.000 -0.000 -0.000) 0.000 2.053 ( 0.000 -0.000 -0.000) 0.000 2.456 ( -0.000 0.000 0.000) 0.000 2.456 ( -0.000 0.000 0.000) 0.000 2.740 ( -0.000 0.000 0.000) 0.000 4.115 ( -0.000 0.000 0.000) 0.000 9.493 ( -0.000 0.000 0.000) 0.000 9.493 ( -0.000 0.000 0.000) 0.000 10.924 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 304 (74/145) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.000 9.304 10.490) 14.021 0.813 ( -0.000 20.641 6.818) 21.738 1.847 ( -0.000 8.840 32.089) 33.285 5.159 ( 0.000 -8.858 -17.436) 19.557 5.751 ( -0.000 34.577 -18.001) 38.982 6.750 ( 0.000 1.292 -18.553) 18.598 7.647 ( -0.000 -6.490 21.823) 22.768 7.701 ( -0.000 -1.830 17.111) 17.209 9.796 ( -0.000 -5.485 8.020) 9.716 ======================= Grid point 305 (75/145) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -7.468 11.368 10.033) 16.902 1.119 ( -3.397 14.907 7.909) 17.213 2.312 ( -4.156 10.545 26.300) 28.639 4.943 ( -15.089 -10.249 -17.603) 25.349 5.937 ( 6.867 36.500 -15.668) 40.310 6.581 ( -8.515 4.089 -22.994) 24.859 7.816 ( 2.233 -6.729 23.372) 24.423 7.839 ( 1.854 -4.540 15.861) 16.601 9.818 ( 3.566 -3.762 9.379) 10.716 ======================= Grid point 306 (76/145) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -5.392 12.465 8.107) 15.817 1.394 ( -4.443 7.694 10.200) 13.526 2.759 ( -7.699 10.610 19.588) 23.570 4.858 ( -24.421 -10.135 -17.046) 31.458 5.988 ( 11.553 19.927 -14.953) 27.462 6.586 ( -14.709 22.536 -24.649) 36.494 7.916 ( 1.739 -8.135 13.987) 16.274 7.966 ( 4.888 -6.932 23.991) 25.447 9.851 ( 5.241 -1.438 10.530) 11.850 ======================= Grid point 307 (77/145) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -1.781 11.197 5.268) 12.501 1.621 ( -2.337 2.895 12.560) 13.099 3.153 ( -9.682 8.874 12.867) 18.386 4.871 ( -29.570 -9.122 -15.857) 34.771 5.840 ( 5.382 7.784 -19.383) 21.570 6.808 ( -9.863 34.659 -20.740) 41.577 7.932 ( 0.384 -12.464 11.577) 17.015 8.091 ( 7.610 -6.425 23.940) 25.929 9.902 ( 6.335 0.163 11.065) 12.751 ======================= Grid point 308 (78/145) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.087 7.287 3.225) 7.969 1.791 ( 2.412 1.459 13.233) 13.530 3.456 ( -9.318 6.070 6.663) 12.964 4.952 ( -31.468 -7.841 -14.285) 35.437 5.639 ( -0.635 4.665 -23.202) 23.675 7.083 ( -5.249 35.772 -16.830) 39.880 7.888 ( -1.924 -17.110 8.664) 19.275 8.189 ( 10.469 -4.912 22.905) 25.659 9.954 ( 7.532 0.705 10.971) 13.326 ======================= Grid point 309 (79/145) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.687 3.322 2.159) 4.021 1.895 ( 6.974 0.830 12.245) 14.116 3.644 ( -6.919 3.006 1.256) 7.647 5.072 ( -30.415 -6.238 -12.754) 33.566 5.448 ( -6.037 4.137 -25.765) 26.784 7.337 ( -2.137 30.668 -12.735) 33.276 7.789 ( -4.513 -20.306 5.210) 21.444 8.256 ( 13.719 -2.630 20.562) 24.858 9.991 ( 8.760 0.510 10.500) 13.683 ======================= Grid point 310 (80/145) ======================= q-point: (-0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 1.391 0.000 1.391) 1.967 1.929 ( 10.194 -0.000 10.194) 14.417 3.707 ( -3.274 0.000 -3.274) 4.630 5.167 ( -19.795 0.000 -19.795) 27.994 5.329 ( -18.524 -0.000 -18.524) 26.197 7.484 ( -5.147 -0.000 -5.147) 7.279 7.696 ( -1.820 0.000 -1.820) 2.574 8.281 ( 17.265 0.000 17.265) 24.416 10.004 ( 9.772 0.000 9.772) 13.820 ======================= Grid point 322 (81/145) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 10.357 10.856) 15.004 0.979 ( -0.000 18.935 8.133) 20.608 2.531 ( -0.000 3.250 28.004) 28.192 4.733 ( 0.000 -6.077 -20.123) 21.021 5.287 ( -0.000 38.448 -22.039) 44.317 6.222 ( 0.000 2.582 -27.899) 28.019 8.111 ( -0.000 -6.184 18.614) 19.615 8.150 ( -0.000 -3.269 21.952) 22.194 10.021 ( -0.000 -5.971 11.328) 12.805 ======================= Grid point 323 (82/145) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -2.743 12.816 10.031) 16.504 1.309 ( -7.555 13.721 9.176) 18.153 2.867 ( -1.905 3.829 22.449) 22.853 4.522 ( -14.649 -6.776 -19.575) 25.371 5.508 ( 3.392 43.401 -20.964) 48.319 5.954 ( -6.403 6.498 -32.138) 33.408 8.214 ( 0.211 -10.688 16.806) 19.918 8.343 ( 3.504 -3.395 22.274) 22.802 10.073 ( 3.041 -5.035 12.467) 13.785 ======================= Grid point 324 (83/145) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -1.261 11.809 7.908) 14.268 1.643 ( -8.434 7.754 11.680) 16.361 3.161 ( -4.276 3.754 15.739) 16.736 4.457 ( -24.361 -6.328 -18.467) 31.217 5.505 ( 4.334 12.079 -27.952) 30.757 5.987 ( -10.090 41.247 -26.274) 49.934 8.245 ( -0.736 -15.755 14.696) 21.558 8.495 ( 7.315 -2.937 21.730) 23.116 10.125 ( 4.692 -3.438 12.964) 14.209 ======================= Grid point 325 (84/145) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -0.065 8.124 6.041) 10.124 1.920 ( -3.162 4.015 13.671) 14.595 3.396 ( -6.194 2.890 8.581) 10.971 4.501 ( -30.030 -5.335 -16.816) 34.828 5.230 ( -1.870 6.086 -33.671) 34.268 6.333 ( -6.413 47.020 -20.069) 51.524 8.207 ( -2.436 -21.185 12.336) 24.636 8.601 ( 11.181 -1.781 20.348) 23.286 10.178 ( 5.850 -2.384 12.655) 14.144 ======================= Grid point 326 (85/145) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 0.907 4.321 4.576) 6.358 2.106 ( 3.462 1.081 14.450) 14.899 3.552 ( -6.249 1.796 1.765) 6.738 4.624 ( -32.055 -4.237 -14.549) 35.456 4.949 ( -6.743 6.277 -36.587) 37.729 6.711 ( -4.472 43.929 -15.299) 46.731 8.101 ( -4.644 -26.699 9.792) 28.815 8.660 ( 15.109 -0.110 18.117) 23.590 10.219 ( 6.930 -2.091 11.775) 13.822 ======================= Grid point 327 (86/145) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.857 1.324 3.265) 3.983 2.191 ( 8.678 -1.975 13.604) 16.256 3.614 ( -4.364 0.781 -4.116) 6.050 4.672 ( -10.034 5.709 -32.869) 34.837 4.830 ( -32.614 -1.377 -16.384) 36.524 7.067 ( -2.800 37.533 -10.685) 39.125 7.933 ( -6.970 -31.553 6.989) 33.061 8.665 ( 19.016 1.780 15.263) 24.449 10.237 ( 7.972 -2.280 10.566) 13.431 ======================= Grid point 328 (87/145) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.657 -1.187 2.099) 3.588 2.170 ( 12.065 -5.054 10.367) 16.691 3.577 ( -1.151 -0.268 -8.326) 8.410 4.476 ( -11.439 7.994 -34.837) 37.528 5.048 ( -32.740 -1.416 -9.426) 34.099 7.363 ( -2.090 24.300 -5.336) 24.967 7.715 ( -7.968 -30.208 2.879) 31.374 8.616 ( 22.546 3.683 12.152) 25.875 10.225 ( 8.963 -2.612 9.104) 13.040 ======================= Grid point 329 (88/145) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 3.287 -3.976 1.350) 5.333 2.036 ( 13.829 -7.519 4.325) 16.325 3.452 ( 3.236 -1.782 -9.424) 10.123 4.336 ( -13.262 8.626 -31.008) 34.811 5.314 ( -30.858 -0.416 -5.274) 31.308 7.355 ( -12.006 -38.143 2.623) 40.074 7.680 ( 2.441 21.226 -4.643) 21.864 8.517 ( 25.131 5.444 9.061) 27.263 10.182 ( 9.879 -2.755 7.374) 12.632 ======================= Grid point 330 (89/145) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 4.365 -8.381 1.437) 9.558 1.795 ( 13.835 -8.162 -2.748) 16.297 3.256 ( 8.933 -4.203 -7.147) 12.188 4.278 ( -14.568 9.086 -24.343) 29.789 5.612 ( -28.799 0.115 -1.313) 28.829 7.033 ( -14.090 -45.313 -0.382) 47.454 7.836 ( 5.936 19.502 -2.103) 20.493 8.380 ( 26.318 6.806 6.051) 27.849 10.109 ( 10.562 -2.303 5.375) 12.073 ======================= Grid point 331 (90/145) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 10.302 -14.745 -0.385) 17.992 1.534 ( 8.385 -6.763 -3.839) 11.436 2.995 ( 15.373 -7.049 -3.613) 17.294 4.334 ( -15.727 9.635 -14.083) 23.206 5.932 ( -26.773 -0.118 2.319) 26.873 6.661 ( -15.109 -45.605 -3.287) 48.155 7.926 ( 9.091 13.857 -0.385) 16.577 8.216 ( 26.191 7.443 3.006) 27.393 10.017 ( 10.727 -0.866 3.022) 11.178 ======================= Grid point 332 (91/145) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 12.269 -14.079 -0.000) 18.675 1.334 ( 6.603 -11.566 -0.000) 13.318 2.673 ( 21.460 -9.314 0.000) 23.394 4.546 ( -16.724 10.127 -0.000) 19.551 6.259 ( -25.264 0.761 -0.000) 25.276 6.285 ( -15.342 -45.040 -0.000) 47.581 7.931 ( 12.323 8.745 0.000) 15.111 8.026 ( 25.219 7.298 0.000) 26.254 9.919 ( 10.261 1.478 0.000) 10.366 ======================= Grid point 339 (92/145) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -0.000 10.881 11.101) 15.545 1.182 ( -0.000 16.603 9.852) 19.306 3.096 ( -0.000 -0.140 22.049) 22.050 4.260 ( 0.000 -3.503 -21.721) 22.002 4.779 ( -0.000 39.221 -22.853) 45.393 5.507 ( 0.000 2.321 -35.186) 35.262 8.518 ( -0.000 -8.626 17.191) 19.234 8.616 ( -0.000 -0.344 19.096) 19.099 10.285 ( -0.000 -4.674 11.756) 12.651 ======================= Grid point 340 (93/145) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.357 12.320 10.233) 16.019 1.532 ( -10.999 12.475 10.486) 19.661 3.312 ( -0.137 -0.795 17.008) 17.027 4.066 ( -14.661 -3.512 -20.891) 25.763 5.019 ( 2.181 38.661 -23.046) 45.062 5.161 ( -6.078 14.129 -36.663) 39.759 8.576 ( -0.693 -13.996 15.023) 20.544 8.800 ( 4.361 0.143 18.094) 18.613 10.353 ( 2.275 -4.426 11.966) 12.959 ======================= Grid point 341 (94/145) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.562 9.280 8.671) 12.713 1.909 ( -11.250 8.671 11.723) 18.417 3.462 ( -1.101 -1.943 10.908) 11.134 4.028 ( -25.026 -2.848 -19.711) 31.983 4.740 ( -2.172 3.811 -38.344) 38.594 5.464 ( -5.296 53.833 -20.193) 57.739 8.558 ( -2.068 -19.693 12.769) 23.561 8.927 ( 8.848 0.939 16.528) 18.771 10.406 ( 3.678 -3.752 11.541) 12.681 ======================= Grid point 342 (95/145) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 1.292 5.278 6.961) 8.831 2.224 ( -5.171 5.372 12.989) 14.978 3.536 ( -1.904 -2.689 3.752) 4.993 4.109 ( -32.494 -2.180 -19.277) 37.845 4.391 ( -4.783 4.596 -37.713) 38.292 5.930 ( -5.486 52.942 -15.482) 55.431 8.468 ( -3.893 -25.529 10.450) 27.859 8.994 ( 13.281 2.008 14.455) 19.732 10.443 ( 4.729 -3.329 10.451) 11.944 ======================= Grid point 343 (96/145) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 2.513 2.192 5.042) 6.045 2.427 ( 2.390 0.779 13.519) 13.751 3.524 ( -1.924 -1.769 -5.268) 5.881 4.077 ( -12.733 4.733 -37.555) 39.937 4.311 ( -31.510 -0.480 -12.805) 34.016 6.414 ( -5.083 48.017 -10.903) 49.501 8.307 ( -5.958 -31.313 8.051) 32.876 8.998 ( 17.555 3.212 11.960) 21.484 10.457 ( 5.706 -3.251 8.936) 11.089 ======================= Grid point 344 (97/145) ======================= q-point: (-0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 3.577 0.124 3.125) 4.751 2.476 ( 8.726 -5.591 10.467) 14.730 3.437 ( -2.330 1.344 -12.502) 12.788 3.895 ( -11.598 5.555 -28.794) 31.535 4.565 ( -35.052 -0.183 -9.246) 36.252 6.869 ( -3.816 41.101 -6.792) 41.833 8.078 ( -7.990 -36.733 5.503) 37.992 8.940 ( 21.462 4.432 9.177) 23.759 10.441 ( 6.742 -3.373 7.162) 10.398 ======================= Grid point 345 (98/145) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 4.206 -1.368 1.684) 4.733 2.336 ( 11.825 -11.190 2.771) 16.514 3.354 ( -0.606 2.994 -9.330) 9.817 3.809 ( -11.727 5.765 -21.161) 24.870 4.878 ( -34.436 0.690 -5.413) 34.866 7.264 ( -1.799 32.937 -3.181) 33.139 7.785 ( -9.626 -40.868 2.655) 42.070 8.823 ( 24.614 5.610 6.223) 26.001 10.389 ( 7.903 -3.500 5.131) 10.051 ======================= Grid point 346 (99/145) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 4.690 -2.705 1.032) 5.511 2.051 ( 12.475 -14.300 -1.985) 19.080 3.288 ( 4.435 0.836 -3.562) 5.749 3.823 ( -12.811 6.733 -12.491) 19.117 5.229 ( -32.807 1.422 -2.047) 32.902 7.417 ( -11.158 -43.530 2.152) 44.989 7.595 ( 1.285 24.589 -2.520) 24.751 8.656 ( 26.546 6.654 3.154) 27.548 10.299 ( 9.117 -3.350 2.762) 10.099 ======================= Grid point 347 (100/145) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 5.310 -4.190 0.000) 6.764 1.720 ( 12.704 -15.853 -0.000) 20.315 3.176 ( 10.131 -2.962 0.000) 10.555 3.986 ( -14.254 8.110 -0.000) 16.400 5.595 ( -30.699 1.733 -0.000) 30.748 7.032 ( -12.556 -47.855 -0.000) 49.475 7.810 ( 5.051 20.210 0.000) 20.831 8.450 ( 27.022 7.344 0.000) 28.003 10.172 ( 10.151 -2.548 0.000) 10.465 ======================= Grid point 356 (101/145) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.000 10.367 11.571) 15.536 1.421 ( -0.000 14.522 11.259) 18.376 3.523 ( -0.000 -2.380 15.841) 16.018 3.758 ( 0.000 -1.390 -22.747) 22.789 4.266 ( -0.000 40.558 -22.442) 46.353 4.662 ( 0.000 1.590 -39.056) 39.088 8.873 ( -0.000 -10.025 14.050) 17.260 9.002 ( -0.000 1.274 15.054) 15.107 10.535 ( -0.000 -3.341 10.153) 10.689 ======================= Grid point 357 (102/145) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 1.466 10.303 10.744) 14.957 1.773 ( -12.921 11.002 10.636) 20.028 3.570 ( -13.463 -1.796 -19.947) 24.133 3.641 ( -0.649 -3.892 8.659) 9.516 4.250 ( -1.021 2.508 -38.587) 38.682 4.580 ( -3.139 53.288 -19.728) 56.909 8.879 ( -1.172 -15.725 11.677) 19.621 9.153 ( 4.857 2.140 13.205) 14.232 10.596 ( 1.644 -3.554 9.373) 10.158 ======================= Grid point 358 (103/145) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 1.489 6.266 9.023) 11.086 2.159 ( -13.745 8.853 10.123) 19.230 3.526 ( -27.036 -2.455 -26.977) 38.272 3.649 ( 2.613 -6.435 4.272) 8.154 3.911 ( -3.444 4.827 -29.409) 30.001 5.067 ( -5.506 57.944 -14.961) 60.096 8.809 ( -2.773 -21.592 9.309) 23.676 9.238 ( 9.660 3.060 11.045) 14.989 10.630 ( 2.813 -3.516 8.144) 9.306 ======================= Grid point 359 (104/145) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 2.807 2.731 6.453) 7.549 2.486 ( -8.476 6.235 9.646) 14.274 3.366 ( -11.470 -1.276 -32.879) 34.845 3.623 ( -7.954 -6.436 -3.312) 10.754 3.848 ( -18.764 4.467 -13.675) 23.644 5.642 ( -6.610 55.737 -9.942) 57.001 8.666 ( -4.631 -27.484 6.922) 28.718 9.253 ( 14.272 3.970 8.626) 17.142 10.636 ( 3.786 -3.501 6.514) 8.308 ======================= Grid point 360 (105/145) ======================= q-point: (-0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 4.251 0.648 3.577) 5.594 2.666 ( -0.972 -1.562 5.000) 5.328 3.160 ( -7.622 4.311 -21.234) 22.969 3.563 ( -5.172 -4.141 -8.182) 10.528 4.071 ( -32.469 2.470 -7.980) 33.526 6.226 ( -6.287 49.842 -5.662) 50.555 8.451 ( -6.549 -33.253 4.481) 34.187 9.200 ( 18.568 4.802 5.966) 20.085 10.611 ( 4.783 -3.550 4.618) 7.537 ======================= Grid point 362 (106/145) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 4.914 -0.383 1.348) 5.110 2.568 ( 5.062 -10.375 -2.526) 11.818 3.179 ( -4.517 7.740 -3.895) 9.771 3.501 ( -7.183 -0.491 -8.671) 11.270 4.418 ( -35.435 1.751 -3.483) 35.648 6.765 ( -4.666 42.485 -2.318) 42.803 8.166 ( -8.329 -38.651 2.046) 39.591 9.078 ( 22.311 5.533 3.077) 23.192 10.551 ( 5.985 -3.638 2.471) 7.427 ======================= Grid point 363 (107/145) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 5.005 -1.018 0.000) 5.107 2.328 ( 9.398 -14.181 -0.000) 17.012 3.262 ( 0.195 5.044 0.000) 5.048 3.562 ( -10.606 3.562 -0.000) 11.189 4.816 ( -34.880 1.585 -0.000) 34.916 7.227 ( -1.978 34.770 0.000) 34.826 7.817 ( -9.881 -43.203 -0.000) 44.319 8.894 ( 25.111 6.170 0.000) 25.858 10.448 ( 7.472 -3.662 0.000) 8.321 ======================= Grid point 374 (108/145) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.000 8.408 12.324) 14.919 1.684 ( -0.000 11.660 11.898) 16.659 3.230 ( 0.000 -1.495 -24.522) 24.567 3.750 ( -0.000 33.716 -12.579) 35.986 3.804 ( 0.000 2.423 -35.262) 35.345 3.843 ( -0.000 6.034 2.293) 6.455 9.144 ( 0.000 -10.722 9.846) 14.557 9.289 ( -0.000 2.092 10.312) 10.522 10.733 ( -0.000 -2.502 7.275) 7.693 ======================= Grid point 375 (109/145) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 1.129 6.592 10.673) 12.595 1.998 ( -13.892 7.963 8.993) 18.365 2.997 ( -15.522 -3.763 -28.589) 32.748 3.495 ( 0.580 6.807 -25.475) 26.375 3.843 ( 1.827 -6.799 6.451) 9.548 4.186 ( -4.980 57.321 -14.733) 59.393 9.095 ( -1.422 -16.504 7.362) 18.127 9.393 ( 5.085 3.114 8.006) 9.983 10.768 ( 1.266 -3.007 5.816) 6.668 ======================= Grid point 376 (110/145) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 2.255 2.704 7.306) 8.110 2.343 ( -17.637 5.581 5.229) 19.224 2.831 ( -18.807 -2.780 -27.750) 33.638 3.414 ( -10.013 8.508 -12.993) 18.478 3.771 ( 3.309 -8.956 2.213) 9.801 4.801 ( -7.237 60.617 -8.278) 61.607 8.970 ( -3.123 -22.371 4.894) 23.112 9.424 ( 9.985 4.028 5.531) 12.104 10.768 ( 2.307 -3.309 4.108) 5.757 ======================= Grid point 377 (111/145) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 4.404 0.718 3.012) 5.384 2.571 ( -18.113 -3.957 -5.495) 19.337 2.807 ( -9.936 9.072 -7.655) 15.480 3.578 ( -14.608 -2.401 -2.621) 15.034 3.652 ( -6.958 -1.583 -3.236) 7.835 5.490 ( -7.822 56.976 -3.452) 57.614 8.772 ( -4.946 -28.197 2.418) 28.729 9.383 ( 14.610 4.760 2.874) 15.632 10.734 ( 3.296 -3.485 2.174) 5.266 ======================= Grid point 378 (112/145) ======================= q-point: (-0.31 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 5.093 -0.020 0.000) 5.093 2.614 ( -8.452 -6.551 -0.000) 10.694 2.998 ( -6.539 10.941 0.000) 12.746 3.471 ( 0.194 -8.262 -0.000) 8.265 3.977 ( -33.056 3.694 -0.000) 33.261 6.162 ( -6.863 50.349 0.000) 50.815 8.502 ( -6.719 -33.776 -0.000) 34.437 9.267 ( 18.819 5.259 0.000) 19.540 10.663 ( 4.455 -3.587 0.000) 5.720 ======================= Grid point 391 (113/145) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -0.000 4.427 13.065) 13.794 1.938 ( -0.000 6.190 9.830) 11.617 2.652 ( 0.000 -6.002 -25.261) 25.965 3.169 ( 0.000 7.917 -19.808) 21.332 3.365 ( -0.000 50.393 -14.493) 52.436 3.992 ( 0.000 -5.561 4.886) 7.402 9.312 ( 0.000 -10.993 5.050) 12.098 9.464 ( -0.000 2.465 5.218) 5.771 10.858 ( -0.000 -2.127 3.754) 4.315 ======================= Grid point 392 (114/145) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 1.089 1.058 7.561) 7.712 2.154 ( -17.507 -1.623 4.279) 18.095 2.424 ( -11.126 -0.187 -17.778) 20.973 3.108 ( -0.553 11.938 -9.090) 15.015 3.912 ( -1.379 19.239 -2.260) 19.420 3.972 ( -2.823 33.763 -1.495) 33.913 9.207 ( -1.530 -16.768 2.511) 17.024 9.513 ( 5.157 3.502 2.679) 6.785 10.856 ( 1.105 -2.795 1.955) 3.585 ======================= Grid point 393 (115/145) ======================= q-point: (-0.38 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 4.220 0.836 0.000) 4.302 2.343 ( -29.690 -12.474 -0.000) 32.204 2.538 ( -8.507 12.942 0.000) 15.488 3.259 ( -12.303 10.817 -0.000) 16.382 3.795 ( 4.461 -10.355 -0.000) 11.275 4.707 ( -8.095 61.635 0.000) 62.164 9.026 ( -3.229 -22.568 -0.000) 22.798 9.487 ( 10.059 4.303 0.000) 10.941 10.815 ( 2.148 -3.243 -0.000) 3.890 ======================= Grid point 410 (116/145) ======================= q-point: (-0.44 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.000 1.007 -0.000) 1.007 2.154 ( -0.000 8.657 -0.000) 8.657 2.209 ( 0.000 -15.426 0.000) 15.426 2.937 ( -0.000 11.070 0.000) 11.070 3.183 ( -0.000 55.860 0.000) 55.860 4.047 ( 0.000 -5.906 0.000) 5.906 9.369 ( 0.000 -11.056 0.000) 11.056 9.523 ( -0.000 2.572 0.000) 2.572 10.901 ( 0.000 -2.032 0.000) 2.032 ======================= Grid point 608 (117/145) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -0.000 15.475 11.573) 19.323 1.489 ( -0.000 9.777 7.436) 12.283 3.117 ( -0.000 1.963 17.543) 17.653 4.149 ( 0.000 -6.218 -18.481) 19.499 5.570 ( 0.000 2.751 -35.152) 35.259 5.868 ( -0.000 53.207 -19.988) 56.837 8.234 ( 0.000 -16.340 13.842) 21.415 8.578 ( -0.000 -3.518 22.640) 22.911 10.182 ( -0.000 -3.272 12.368) 12.794 ======================= Grid point 609 (118/145) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 4.468 10.471 7.566) 13.670 1.763 ( -9.424 10.053 11.044) 17.659 3.300 ( -1.862 -0.388 11.529) 11.685 3.962 ( -13.931 -5.495 -17.302) 22.883 5.195 ( -0.963 3.201 -37.445) 37.594 6.272 ( -0.603 54.559 -17.915) 57.428 8.162 ( -1.201 -22.516 11.104) 25.134 8.771 ( 3.812 -3.133 22.007) 22.553 10.278 ( 2.467 -1.534 11.703) 12.058 ======================= Grid point 610 (119/145) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 2.753 5.476 5.837) 8.464 2.098 ( -5.001 9.285 12.752) 16.548 3.414 ( -4.901 -2.344 5.010) 7.390 3.934 ( -24.417 -5.097 -16.292) 29.793 4.829 ( -3.783 3.794 -38.922) 39.289 6.691 ( 0.954 52.532 -14.988) 54.637 8.007 ( -3.283 -28.913 8.498) 30.314 8.916 ( 7.588 -2.268 20.398) 21.882 10.353 ( 4.440 -0.492 10.536) 11.444 ======================= Grid point 611 (120/145) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 2.869 2.377 4.921) 6.173 2.342 ( 3.245 5.683 12.967) 14.524 3.479 ( -7.273 -2.289 -0.810) 7.668 4.018 ( -32.895 -5.134 -16.168) 37.011 4.498 ( -6.805 4.543 -38.210) 39.076 7.085 ( 2.821 46.733 -11.299) 48.162 7.781 ( -5.959 -34.233 5.774) 35.225 9.007 ( 11.258 -1.164 17.894) 21.173 10.401 ( 6.122 -0.089 9.122) 10.986 ======================= Grid point 612 (121/145) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 3.872 0.000 3.872) 5.475 2.431 ( 10.226 0.000 10.226) 14.462 3.504 ( -5.474 0.000 -5.474) 7.741 4.151 ( -31.392 0.000 -31.392) 44.394 4.277 ( -18.043 -0.000 -18.043) 25.516 7.353 ( -0.890 -0.000 -0.890) 1.259 7.570 ( -3.398 0.000 -3.398) 4.806 9.038 ( 14.754 0.000 14.754) 20.865 10.418 ( 7.649 -0.000 7.649) 10.817 ======================= Grid point 626 (122/145) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.000 15.568 10.488) 18.771 1.671 ( -0.000 7.299 8.627) 11.300 3.456 ( -0.000 -3.511 12.593) 13.073 3.713 ( 0.000 -2.615 -20.411) 20.578 4.714 ( 0.000 2.942 -39.656) 39.765 5.421 ( -0.000 57.532 -19.218) 60.657 8.533 ( 0.000 -20.185 12.313) 23.645 9.027 ( -0.000 0.435 17.071) 17.077 10.450 ( -0.000 -3.509 10.963) 11.510 ======================= Grid point 627 (123/145) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 5.300 7.125 7.712) 11.761 2.000 ( -12.519 11.061 9.492) 19.214 3.497 ( -2.967 -5.345 -1.002) 6.195 3.555 ( -11.144 -2.750 -12.874) 17.248 4.316 ( -1.748 3.326 -38.146) 38.330 5.888 ( -0.157 59.195 -15.742) 61.253 8.402 ( -1.619 -26.685 9.805) 28.475 9.192 ( 4.384 0.847 15.367) 16.003 10.521 ( 1.863 -2.596 9.535) 10.056 ======================= Grid point 628 (124/145) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 3.735 3.671 6.455) 8.312 2.352 ( -10.178 8.759 8.996) 16.163 3.466 ( -17.567 -5.215 -12.261) 22.048 3.501 ( -8.107 -3.686 -12.894) 15.671 4.002 ( -5.205 3.409 -29.098) 29.756 6.385 ( 0.683 56.448 -11.803) 57.673 8.191 ( -3.851 -33.268 7.413) 34.301 9.292 ( 8.574 1.326 13.077) 15.693 10.563 ( 3.420 -1.975 7.828) 8.768 ======================= Grid point 629 (125/145) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 4.562 1.416 4.893) 6.838 2.584 ( -2.092 2.251 6.199) 6.919 3.366 ( -6.422 1.276 -20.138) 21.176 3.487 ( -22.956 -4.774 -16.025) 28.400 3.902 ( -16.224 0.948 -13.612) 21.199 6.866 ( 1.968 50.715 -7.820) 51.352 7.909 ( -6.474 -39.518 5.011) 40.357 9.323 ( 12.481 1.786 10.307) 16.285 10.575 ( 4.859 -1.569 6.037) 7.907 ======================= Grid point 630 (126/145) ======================= q-point: (-0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 5.676 -0.170 3.126) 6.482 2.548 ( 5.044 -7.933 -3.038) 9.879 3.299 ( -5.007 7.502 -11.315) 14.470 3.497 ( -16.999 -1.588 -15.404) 22.995 4.065 ( -31.672 -2.007 -6.165) 32.329 7.293 ( 3.111 39.213 -3.138) 39.461 7.568 ( -8.783 -40.959 1.600) 41.920 9.283 ( 15.998 2.210 7.157) 17.664 10.554 ( 6.378 -1.215 4.207) 7.737 ======================= Grid point 631 (127/145) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 6.282 -1.270 2.094) 6.742 2.289 ( 7.788 -13.579 -5.811) 16.697 3.349 ( 0.343 7.255 -1.714) 7.463 3.512 ( -14.921 1.263 -11.782) 19.054 4.390 ( -38.405 -2.938 -2.512) 38.599 7.145 ( -11.912 -50.835 1.741) 52.241 7.682 ( 5.464 36.625 -2.436) 37.111 9.174 ( 18.930 2.623 3.700) 19.465 10.498 ( 8.099 -0.743 2.234) 8.434 ======================= Grid point 632 (128/145) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 6.669 -2.320 0.000) 7.061 1.977 ( 9.885 -16.430 -0.000) 19.174 3.367 ( 6.803 4.336 0.000) 8.068 3.643 ( -16.436 3.459 -0.000) 16.796 4.785 ( -39.420 -2.991 -0.000) 39.533 6.707 ( -14.850 -54.506 -0.000) 56.493 7.968 ( 8.124 29.662 0.000) 30.754 9.001 ( 21.011 2.984 0.000) 21.222 10.405 ( 9.958 0.097 0.000) 9.958 ======================= Grid point 643 (129/145) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -0.000 13.019 8.358) 15.471 1.866 ( -0.000 4.840 8.369) 9.667 3.201 ( 0.000 -0.694 -25.988) 25.997 3.685 ( -0.000 -7.700 7.768) 10.938 3.871 ( 0.000 3.288 -32.350) 32.517 5.022 ( -0.000 61.785 -15.730) 63.756 8.776 ( 0.000 -22.037 9.069) 23.830 9.346 ( -0.000 2.634 11.295) 11.599 10.663 ( -0.000 -3.321 7.760) 8.440 ======================= Grid point 644 (130/145) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 4.243 4.772 6.155) 8.869 2.151 ( -17.304 6.213 1.989) 18.493 2.969 ( -10.616 1.946 -26.712) 28.810 3.589 ( 1.841 -1.902 -11.963) 12.252 3.670 ( -3.463 -4.416 -5.877) 8.126 5.582 ( -0.553 62.623 -10.971) 63.579 8.589 ( -1.842 -28.546 6.599) 29.356 9.466 ( 4.668 2.973 8.994) 10.561 10.697 ( 1.420 -2.986 5.938) 6.797 ======================= Grid point 645 (131/145) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 3.967 2.326 4.702) 6.577 2.370 ( -26.408 -2.001 -12.885) 29.452 2.913 ( -8.973 9.152 -12.374) 17.815 3.462 ( -2.282 -7.447 -3.305) 8.461 3.609 ( -7.816 -1.048 -8.122) 11.321 6.175 ( -0.030 58.724 -6.545) 59.087 8.325 ( -4.137 -35.067 4.208) 35.560 9.510 ( 9.009 3.124 6.353) 11.458 10.698 ( 2.726 -2.599 4.022) 5.510 ======================= Grid point 646 (132/145) ======================= q-point: (-0.31 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 5.882 0.957 2.153) 6.336 2.432 ( -21.980 -6.717 -13.655) 26.734 3.063 ( -4.760 11.807 0.636) 12.746 3.355 ( -4.641 -10.797 -3.512) 12.266 3.703 ( -21.623 1.215 -4.634) 22.147 6.744 ( 1.229 52.354 -2.796) 52.443 7.989 ( -6.684 -41.350 1.912) 41.930 9.476 ( 12.944 3.077 3.361) 13.723 10.667 ( 4.141 -2.123 2.066) 5.092 ======================= Grid point 647 (133/145) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 6.460 0.361 0.000) 6.470 2.414 ( -5.187 -10.989 -0.000) 12.151 3.245 ( -1.545 10.918 0.000) 11.027 3.306 ( -11.658 -5.908 -0.000) 13.069 3.993 ( -32.988 -1.280 -0.000) 33.013 7.254 ( 3.119 44.912 0.000) 45.020 7.591 ( -9.325 -47.016 -0.000) 47.932 9.363 ( 16.334 2.888 0.000) 16.587 10.602 ( 5.904 -1.536 0.000) 6.100 ======================= Grid point 660 (134/145) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -0.000 0.948 -0.509) 1.076 2.028 ( -0.000 2.512 5.507) 6.053 2.611 ( 0.000 3.956 -20.542) 20.920 3.337 ( 0.000 6.493 -15.494) 16.800 3.810 ( -0.000 -10.372 3.426) 10.923 4.736 ( 0.000 65.698 -9.092) 66.324 8.933 ( 0.000 -22.800 4.788) 23.297 9.536 ( -0.000 3.639 5.609) 6.686 10.795 ( 0.000 -3.188 3.931) 5.061 ======================= Grid point 661 (135/145) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -22.465 -8.802 -9.887) 26.075 2.082 ( 0.614 0.270 0.187) 0.696 2.635 ( -4.539 14.262 -2.877) 15.241 3.303 ( -4.190 6.068 -6.994) 10.163 3.693 ( 1.573 -12.705 0.906) 12.834 5.411 ( -0.994 64.632 -3.969) 64.761 8.691 ( -1.943 -29.224 2.318) 29.380 9.600 ( 4.763 3.835 2.959) 6.793 10.786 ( 1.201 -3.121 1.985) 3.889 ======================= Grid point 662 (136/145) ======================= q-point: (-0.31 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 5.238 1.206 0.000) 5.375 2.090 ( -34.570 -9.372 -0.000) 35.818 2.856 ( -5.499 15.059 0.000) 16.031 3.398 ( -9.345 -0.090 -0.000) 9.345 3.539 ( -1.072 -9.660 -0.000) 9.720 6.100 ( -0.379 59.489 0.000) 59.490 8.373 ( -4.227 -35.548 -0.000) 35.798 9.581 ( 9.117 3.649 0.000) 9.820 10.743 ( 2.489 -2.763 -0.000) 3.719 ======================= Grid point 679 (137/145) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 -15.151 0.000) 15.151 2.094 ( -0.000 1.377 0.000) 1.377 2.422 ( -0.000 14.562 0.000) 14.562 3.158 ( -0.000 8.199 0.000) 8.199 3.847 ( 0.000 -11.100 0.000) 11.100 4.631 ( -0.000 67.277 0.000) 67.277 8.988 ( 0.000 -22.994 0.000) 22.994 9.600 ( -0.000 3.924 0.000) 3.924 10.840 ( 0.000 -3.156 0.000) 3.156 ======================= Grid point 913 (138/145) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 0.000 1.212 6.970) 7.074 2.133 ( -0.000 13.547 2.199) 13.724 3.215 ( 0.000 2.198 -22.129) 22.238 3.483 ( -0.000 -9.991 3.558) 10.606 3.942 ( 0.000 2.897 -31.554) 31.687 6.398 ( 0.000 58.247 -12.140) 59.499 8.146 ( 0.000 -33.898 7.219) 34.658 9.388 ( 0.000 0.658 13.402) 13.418 10.603 ( -0.000 -1.605 7.354) 7.527 ======================= Grid point 914 (139/145) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 2.851 1.002 5.822) 6.559 2.288 ( -16.386 6.060 -13.115) 21.846 3.090 ( -4.352 8.082 -14.529) 17.186 3.372 ( 0.008 -11.535 -1.200) 11.597 3.697 ( -4.485 1.616 -20.171) 20.727 6.909 ( 1.264 53.963 -8.548) 54.650 7.805 ( -2.459 -41.041 4.844) 41.399 9.508 ( 4.039 0.371 10.793) 11.530 10.651 ( 1.736 -0.777 5.279) 5.611 ======================= Grid point 915 (140/145) ======================= q-point: (-0.31 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 4.453 0.000 4.453) 6.297 2.335 ( -25.108 0.000 -25.108) 35.508 3.117 ( -1.899 0.000 -1.899) 2.686 3.261 ( -4.363 -0.000 -4.363) 6.170 3.621 ( -10.732 0.000 -10.732) 15.178 7.350 ( 0.281 -0.000 0.281) 0.398 7.424 ( -2.696 0.000 -2.696) 3.813 9.548 ( 7.651 0.000 7.651) 10.820 10.666 ( 3.435 -0.000 3.435) 4.858 ======================= Grid point 931 (141/145) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.000 -1.178 -21.763) 21.795 2.066 ( -0.000 0.925 4.660) 4.751 2.822 ( -0.000 13.317 -7.093) 15.088 3.451 ( -0.000 3.549 -13.345) 13.809 3.535 ( 0.000 -13.776 1.229) 13.830 6.179 ( -0.000 60.635 -6.870) 61.023 8.277 ( 0.000 -35.633 4.118) 35.871 9.611 ( 0.000 2.515 6.466) 6.938 10.729 ( -0.000 -2.312 3.773) 4.425 ======================= Grid point 932 (142/145) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -24.794 -4.081 -20.650) 32.524 2.098 ( 2.899 0.494 2.431) 3.816 2.987 ( -1.986 16.247 0.944) 16.395 3.335 ( 2.260 -10.611 -1.943) 11.022 3.430 ( -6.429 -2.831 -4.996) 8.620 6.775 ( 0.947 55.445 -3.112) 55.540 7.883 ( -2.496 -42.581 1.854) 42.694 9.667 ( 4.172 1.726 3.487) 5.705 10.731 ( 1.453 -1.429 1.797) 2.717 ======================= Grid point 933 (143/145) ======================= q-point: (-0.25 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -32.686 -3.657 -0.000) 32.890 2.072 ( 4.972 0.384 0.000) 4.987 3.153 ( -0.651 -15.079 -0.000) 15.093 3.203 ( -1.873 15.372 0.000) 15.486 3.494 ( -12.531 -0.323 -0.000) 12.535 7.326 ( 2.663 48.658 0.000) 48.730 7.421 ( -5.424 -48.967 -0.000) 49.267 9.633 ( 7.790 0.703 0.000) 7.822 10.705 ( 3.145 -0.362 0.000) 3.166 ======================= Grid point 948 (144/145) ======================= q-point: (-0.31 -0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.000 -9.953 0.000) 9.953 2.121 ( -0.000 0.942 0.000) 0.942 2.786 ( -0.000 17.226 0.000) 17.226 3.299 ( -0.000 4.239 0.000) 4.239 3.547 ( 0.000 -15.148 0.000) 15.148 6.100 ( -0.000 61.485 0.000) 61.485 8.324 ( 0.000 -36.096 0.000) 36.096 9.683 ( -0.000 3.062 0.000) 3.062 10.772 ( 0.000 -2.516 0.000) 2.516 ======================= Grid point 1216 (145/145) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.53e-05 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.000 -0.000 0.000) 0.000 2.132 ( 0.000 -0.000 0.000) 0.000 3.178 ( 0.000 -17.254 0.000) 17.254 3.178 ( -0.000 17.254 0.000) 17.254 3.347 ( 0.000 -0.000 0.000) 0.000 7.358 ( 0.000 -49.617 0.000) 49.617 7.358 ( -0.000 49.617 0.000) 49.617 9.720 ( 0.000 -0.000 0.000) 0.000 10.741 ( -0.000 0.000 0.000) 0.000 =================== 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 3/36864 10.0 291.301 291.301 291.301 0.000 0.000 -0.000 3/36864 20.0 89.946 89.946 89.946 0.000 0.000 -0.000 3/36864 30.0 34.064 34.064 34.064 0.000 0.000 -0.000 3/36864 40.0 18.891 18.891 18.891 0.000 0.000 -0.000 3/36864 50.0 12.924 12.924 12.924 0.000 0.000 -0.000 3/36864 60.0 9.902 9.902 9.902 0.000 0.000 -0.000 3/36864 70.0 8.096 8.096 8.096 0.000 0.000 -0.000 3/36864 80.0 6.891 6.891 6.891 0.000 0.000 -0.000 3/36864 90.0 6.025 6.025 6.025 0.000 0.000 -0.000 3/36864 100.0 5.368 5.368 5.368 0.000 0.000 -0.000 3/36864 110.0 4.851 4.851 4.851 0.000 0.000 -0.000 3/36864 120.0 4.430 4.430 4.430 0.000 0.000 -0.000 3/36864 130.0 4.081 4.081 4.081 0.000 0.000 -0.000 3/36864 140.0 3.785 3.785 3.785 0.000 0.000 -0.000 3/36864 150.0 3.531 3.531 3.531 0.000 0.000 -0.000 3/36864 160.0 3.310 3.310 3.310 0.000 0.000 -0.000 3/36864 170.0 3.116 3.116 3.116 0.000 0.000 -0.000 3/36864 180.0 2.943 2.943 2.943 0.000 0.000 -0.000 3/36864 190.0 2.789 2.789 2.789 0.000 0.000 -0.000 3/36864 200.0 2.651 2.651 2.651 0.000 0.000 -0.000 3/36864 210.0 2.526 2.526 2.526 0.000 0.000 -0.000 3/36864 220.0 2.412 2.412 2.412 0.000 0.000 -0.000 3/36864 230.0 2.308 2.308 2.308 0.000 0.000 -0.000 3/36864 240.0 2.213 2.213 2.213 0.000 0.000 -0.000 3/36864 250.0 2.125 2.125 2.125 0.000 0.000 -0.000 3/36864 260.0 2.044 2.044 2.044 0.000 0.000 -0.000 3/36864 270.0 1.969 1.969 1.969 0.000 0.000 -0.000 3/36864 280.0 1.900 1.900 1.900 0.000 0.000 -0.000 3/36864 290.0 1.835 1.835 1.835 0.000 0.000 -0.000 3/36864 300.0 1.774 1.774 1.774 0.000 0.000 -0.000 3/36864 310.0 1.717 1.717 1.717 0.000 0.000 -0.000 3/36864 320.0 1.664 1.664 1.664 0.000 0.000 -0.000 3/36864 330.0 1.614 1.614 1.614 0.000 0.000 -0.000 3/36864 340.0 1.567 1.567 1.567 0.000 0.000 -0.000 3/36864 350.0 1.522 1.522 1.522 0.000 0.000 -0.000 3/36864 360.0 1.480 1.480 1.480 0.000 0.000 -0.000 3/36864 370.0 1.441 1.441 1.441 0.000 0.000 -0.000 3/36864 380.0 1.403 1.403 1.403 0.000 0.000 -0.000 3/36864 390.0 1.367 1.367 1.367 0.000 0.000 -0.000 3/36864 400.0 1.333 1.333 1.333 0.000 0.000 -0.000 3/36864 410.0 1.301 1.301 1.301 0.000 0.000 -0.000 3/36864 420.0 1.270 1.270 1.270 0.000 0.000 -0.000 3/36864 430.0 1.241 1.241 1.241 0.000 0.000 -0.000 3/36864 440.0 1.213 1.213 1.213 0.000 0.000 -0.000 3/36864 450.0 1.186 1.186 1.186 0.000 0.000 -0.000 3/36864 460.0 1.160 1.160 1.160 0.000 0.000 -0.000 3/36864 470.0 1.136 1.136 1.136 0.000 0.000 -0.000 3/36864 480.0 1.112 1.112 1.112 0.000 0.000 -0.000 3/36864 490.0 1.090 1.090 1.090 0.000 0.000 -0.000 3/36864 500.0 1.068 1.068 1.068 0.000 0.000 -0.000 3/36864 510.0 1.047 1.047 1.047 0.000 0.000 -0.000 3/36864 520.0 1.027 1.027 1.027 0.000 0.000 -0.000 3/36864 530.0 1.008 1.008 1.008 0.000 0.000 -0.000 3/36864 540.0 0.989 0.989 0.989 0.000 0.000 -0.000 3/36864 550.0 0.971 0.971 0.971 0.000 0.000 -0.000 3/36864 560.0 0.954 0.954 0.954 0.000 0.000 -0.000 3/36864 570.0 0.937 0.937 0.937 0.000 0.000 -0.000 3/36864 580.0 0.921 0.921 0.921 0.000 0.000 -0.000 3/36864 590.0 0.906 0.906 0.906 0.000 0.000 -0.000 3/36864 600.0 0.890 0.890 0.890 0.000 0.000 -0.000 3/36864 610.0 0.876 0.876 0.876 0.000 0.000 -0.000 3/36864 620.0 0.862 0.862 0.862 0.000 0.000 -0.000 3/36864 630.0 0.848 0.848 0.848 0.000 0.000 -0.000 3/36864 640.0 0.835 0.835 0.835 0.000 0.000 -0.000 3/36864 650.0 0.822 0.822 0.822 0.000 0.000 -0.000 3/36864 660.0 0.810 0.810 0.810 0.000 0.000 -0.000 3/36864 670.0 0.798 0.798 0.798 0.000 0.000 -0.000 3/36864 680.0 0.786 0.786 0.786 0.000 0.000 -0.000 3/36864 690.0 0.775 0.775 0.775 0.000 0.000 -0.000 3/36864 700.0 0.764 0.764 0.764 0.000 0.000 -0.000 3/36864 710.0 0.753 0.753 0.753 0.000 0.000 -0.000 3/36864 720.0 0.742 0.742 0.742 0.000 0.000 -0.000 3/36864 730.0 0.732 0.732 0.732 0.000 0.000 -0.000 3/36864 740.0 0.722 0.722 0.722 0.000 0.000 -0.000 3/36864 750.0 0.713 0.713 0.713 0.000 0.000 -0.000 3/36864 760.0 0.703 0.703 0.703 0.000 0.000 -0.000 3/36864 770.0 0.694 0.694 0.694 0.000 0.000 -0.000 3/36864 780.0 0.685 0.685 0.685 0.000 0.000 -0.000 3/36864 790.0 0.677 0.677 0.677 0.000 0.000 -0.000 3/36864 800.0 0.668 0.668 0.668 0.000 0.000 -0.000 3/36864 810.0 0.660 0.660 0.660 0.000 0.000 -0.000 3/36864 820.0 0.652 0.652 0.652 0.000 0.000 -0.000 3/36864 830.0 0.644 0.644 0.644 0.000 0.000 -0.000 3/36864 840.0 0.637 0.637 0.637 0.000 0.000 -0.000 3/36864 850.0 0.629 0.629 0.629 0.000 0.000 -0.000 3/36864 860.0 0.622 0.622 0.622 0.000 0.000 -0.000 3/36864 870.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/36864 880.0 0.608 0.608 0.608 0.000 0.000 -0.000 3/36864 890.0 0.601 0.601 0.601 0.000 0.000 -0.000 3/36864 900.0 0.594 0.594 0.594 0.000 0.000 -0.000 3/36864 910.0 0.588 0.588 0.588 0.000 0.000 -0.000 3/36864 920.0 0.581 0.581 0.581 0.000 0.000 -0.000 3/36864 930.0 0.575 0.575 0.575 0.000 0.000 -0.000 3/36864 940.0 0.569 0.569 0.569 0.000 0.000 -0.000 3/36864 950.0 0.563 0.563 0.563 0.000 0.000 -0.000 3/36864 960.0 0.557 0.557 0.557 0.000 0.000 -0.000 3/36864 970.0 0.551 0.551 0.551 0.000 0.000 -0.000 3/36864 980.0 0.546 0.546 0.546 0.000 0.000 -0.000 3/36864 990.0 0.540 0.540 0.540 0.000 0.000 -0.000 3/36864 1000.0 0.535 0.535 0.535 0.000 0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:45:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|