----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:19]------------------------- 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 2.698068320000000 2.698068320000000 b 2.698068320000000 0.000000000000000 2.698068320000000 c 2.698068320000000 2.698068320000000 0.000000000000000 Atomic positions (fractional): *1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 *3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.396136640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.396136640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.396136640000001 Atomic positions (fractional): *1 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 1 2 F 0.25000000000000 0.75000000000000 0.75000000000000 18.998 > 2 3 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 1 4 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 > 2 5 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 1 6 F 0.75000000000000 0.75000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 1 8 F 0.75000000000000 0.25000000000000 0.75000000000000 18.998 > 2 *9 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 10 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 11 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 3 12 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.792273280000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.792273280000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.792273280000002 Atomic positions (fractional): *1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 2 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 2 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 2 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 2 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 2 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 2 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 2 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 2 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 2 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 2 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 2 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 2 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 2 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 2 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 2 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 2 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 2 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 2 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 2 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 2 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 2 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 2 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 2 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 2 *65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 3 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 3 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 3 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 3 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 3 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 3 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 3 73 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 3 74 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 3 75 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 3 76 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 3 77 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 3 78 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 3 79 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 3 80 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 3 81 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 3 82 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 3 83 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 3 84 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 3 85 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 3 86 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 3 87 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 3 88 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 3 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 3 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 3 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 3 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 3 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 3 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 3 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 3 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 -------------------------- Born effective charges -------------------------- 1 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 2 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 3 Cd 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 ---------------------------------------------------------------------------- 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: 0.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.022 --------------------------------- 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 18:30:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:23]------------------------- 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 2.698068320000000 2.698068320000000 b 2.698068320000000 0.000000000000000 2.698068320000000 c 2.698068320000000 2.698068320000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.792273280000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.792273280000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.792273280000002 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 65 82 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 65 83 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 65 84 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 65 85 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 65 86 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 65 87 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 65 88 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 65 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 65 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 65 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 65 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 65 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 65 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 65 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 65 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 -------------------------- Born effective charges -------------------------- 1 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 2 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 3 Cd 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 ---------------------------------------------------------------------------- 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: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) 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 18:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 2.698068320000000 2.698068320000000 b 2.698068320000000 0.000000000000000 2.698068320000000 c 2.698068320000000 2.698068320000000 0.000000000000000 Atomic positions (fractional): 1 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 2 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 3 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.792273280000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.792273280000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.792273280000002 Atomic positions (fractional): 1 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 1 5 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 1 6 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 1 7 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 1 8 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 1 9 F 0.12500000000000 0.37500000000000 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.37500000000000 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.87500000000000 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.87500000000000 0.37500000000000 18.998 > 9 13 F 0.12500000000000 0.37500000000000 0.87500000000000 18.998 > 9 14 F 0.62500000000000 0.37500000000000 0.87500000000000 18.998 > 9 15 F 0.12500000000000 0.87500000000000 0.87500000000000 18.998 > 9 16 F 0.62500000000000 0.87500000000000 0.87500000000000 18.998 > 9 17 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 1 18 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 1 19 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 1 20 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 1 21 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 1 22 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 1 23 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 1 24 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 1 25 F 0.12500000000000 0.12500000000000 0.12500000000000 18.998 > 9 26 F 0.62500000000000 0.12500000000000 0.12500000000000 18.998 > 9 27 F 0.12500000000000 0.62500000000000 0.12500000000000 18.998 > 9 28 F 0.62500000000000 0.62500000000000 0.12500000000000 18.998 > 9 29 F 0.12500000000000 0.12500000000000 0.62500000000000 18.998 > 9 30 F 0.62500000000000 0.12500000000000 0.62500000000000 18.998 > 9 31 F 0.12500000000000 0.62500000000000 0.62500000000000 18.998 > 9 32 F 0.62500000000000 0.62500000000000 0.62500000000000 18.998 > 9 33 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 1 34 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 1 35 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 1 36 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 1 37 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 1 38 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 1 39 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 1 40 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 1 41 F 0.37500000000000 0.37500000000000 0.12500000000000 18.998 > 9 42 F 0.87500000000000 0.37500000000000 0.12500000000000 18.998 > 9 43 F 0.37500000000000 0.87500000000000 0.12500000000000 18.998 > 9 44 F 0.87500000000000 0.87500000000000 0.12500000000000 18.998 > 9 45 F 0.37500000000000 0.37500000000000 0.62500000000000 18.998 > 9 46 F 0.87500000000000 0.37500000000000 0.62500000000000 18.998 > 9 47 F 0.37500000000000 0.87500000000000 0.62500000000000 18.998 > 9 48 F 0.87500000000000 0.87500000000000 0.62500000000000 18.998 > 9 49 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 1 50 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 1 51 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 1 52 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 1 53 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 1 54 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 1 55 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 1 56 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 1 57 F 0.37500000000000 0.12500000000000 0.37500000000000 18.998 > 9 58 F 0.87500000000000 0.12500000000000 0.37500000000000 18.998 > 9 59 F 0.37500000000000 0.62500000000000 0.37500000000000 18.998 > 9 60 F 0.87500000000000 0.62500000000000 0.37500000000000 18.998 > 9 61 F 0.37500000000000 0.12500000000000 0.87500000000000 18.998 > 9 62 F 0.87500000000000 0.12500000000000 0.87500000000000 18.998 > 9 63 F 0.37500000000000 0.62500000000000 0.87500000000000 18.998 > 9 64 F 0.87500000000000 0.62500000000000 0.87500000000000 18.998 > 9 65 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 65 74 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 65 75 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 65 76 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 65 77 Cd 0.00000000000000 0.25000000000000 0.75000000000000 112.411 > 65 78 Cd 0.50000000000000 0.25000000000000 0.75000000000000 112.411 > 65 79 Cd 0.00000000000000 0.75000000000000 0.75000000000000 112.411 > 65 80 Cd 0.50000000000000 0.75000000000000 0.75000000000000 112.411 > 65 81 Cd 0.25000000000000 0.00000000000000 0.25000000000000 112.411 > 65 82 Cd 0.75000000000000 0.00000000000000 0.25000000000000 112.411 > 65 83 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 65 84 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 65 85 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 65 86 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 65 87 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 65 88 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 65 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 65 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 65 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 65 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 65 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 65 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 65 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 65 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 0.0000000 0.0000000 0.0000000 2.8649425 -------------------------- Born effective charges -------------------------- 1 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 2 F -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 0.0000000 0.0000000 0.0000000 -1.2195461 3 Cd 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 0.0000000 0.0000000 0.0000000 2.4390922 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) 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: 1.22, Number of G-points: 307, Lambda: 0.22 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 2.72e-04 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 6.698 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.109 ( 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 2.72e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -14.643 14.643 14.643) 25.363 0.514 ( -14.643 14.643 14.643) 25.363 0.944 ( -27.009 27.009 27.009) 46.782 6.713 ( -0.912 0.912 0.912) 1.579 6.713 ( -0.912 0.912 0.912) 1.579 9.093 ( 0.875 -0.875 -0.875) 1.516 9.093 ( 0.875 -0.875 -0.875) 1.516 9.117 ( -0.468 0.468 0.468) 0.811 11.230 ( 2.710 -2.710 -2.710) 4.695 ======================= 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 2.72e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -13.917 13.917 13.917) 24.105 1.012 ( -13.917 13.917 13.917) 24.105 1.871 ( -26.216 26.216 26.216) 45.408 6.764 ( -2.030 2.030 2.030) 3.517 6.764 ( -2.030 2.030 2.030) 3.517 9.048 ( 1.714 -1.714 -1.714) 2.969 9.048 ( 1.714 -1.714 -1.714) 2.969 9.136 ( -0.483 0.483 0.483) 0.837 11.098 ( 4.709 -4.709 -4.709) 8.156 ======================= 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 2.72e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -12.472 12.472 12.472) 21.603 1.472 ( -12.472 12.472 12.472) 21.603 2.757 ( -24.683 24.683 24.683) 42.753 6.857 ( -3.376 3.376 3.376) 5.847 6.857 ( -3.376 3.376 3.376) 5.847 8.975 ( 2.478 -2.478 -2.478) 4.292 8.975 ( 2.478 -2.478 -2.478) 4.292 9.143 ( 0.187 -0.187 -0.187) 0.323 10.916 ( 5.529 -5.529 -5.529) 9.576 ======================= 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 2.72e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -10.258 10.258 10.258) 17.768 1.869 ( -10.258 10.258 10.258) 17.768 3.574 ( -22.148 22.148 22.148) 38.361 6.998 ( -4.689 4.689 4.689) 8.121 6.998 ( -4.689 4.689 4.689) 8.121 8.877 ( 3.109 -3.109 -3.109) 5.385 8.877 ( 3.109 -3.109 -3.109) 5.385 9.118 ( 1.292 -1.292 -1.292) 2.238 10.727 ( 5.199 -5.199 -5.199) 9.005 ======================= 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 2.72e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -7.557 7.557 7.557) 13.090 2.180 ( -7.557 7.557 7.557) 13.090 4.282 ( -18.371 18.371 18.371) 31.819 7.177 ( -5.487 5.487 5.487) 9.503 7.177 ( -5.487 5.487 5.487) 9.503 8.762 ( 3.494 -3.494 -3.494) 6.051 8.762 ( 3.494 -3.494 -3.494) 6.051 9.057 ( 2.091 -2.091 -2.091) 3.621 10.562 ( 4.244 -4.244 -4.244) 7.351 ======================= 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 2.72e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -4.817 4.817 4.817) 8.344 2.394 ( -4.817 4.817 4.817) 8.344 4.835 ( -13.257 13.257 13.257) 22.963 7.367 ( -5.236 5.236 5.236) 9.069 7.367 ( -5.236 5.236 5.236) 9.069 8.640 ( 3.398 -3.398 -3.398) 5.886 8.640 ( 3.398 -3.398 -3.398) 5.886 8.983 ( 1.990 -1.990 -1.990) 3.446 10.434 ( 3.110 -3.110 -3.110) 5.386 ======================= 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 2.72e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -2.308 2.308 2.308) 3.997 2.517 ( -2.308 2.308 2.308) 3.997 5.190 ( -6.973 6.973 6.973) 12.078 7.523 ( -3.444 3.444 3.444) 5.966 7.523 ( -3.444 3.444 3.444) 5.966 8.537 ( 2.351 -2.351 -2.351) 4.072 8.537 ( 2.351 -2.351 -2.351) 4.072 8.927 ( 1.128 -1.128 -1.128) 1.954 10.349 ( 1.728 -1.728 -1.728) 2.994 ======================= 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 2.72e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -0.000 0.000 0.000) 0.000 2.557 ( -0.000 0.000 0.000) 0.000 5.312 ( -0.000 0.000 0.000) 0.000 7.587 ( -0.000 0.000 0.000) 0.000 7.587 ( -0.000 0.000 0.000) 0.000 8.493 ( -0.000 0.000 0.000) 0.000 8.493 ( -0.000 0.000 0.000) 0.000 8.908 ( -0.000 0.000 0.000) 0.000 10.318 ( -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 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -0.000 0.000 18.525) 18.525 0.429 ( -0.000 0.000 18.525) 18.525 1.229 ( -0.000 0.000 52.071) 52.071 6.626 ( 0.000 -0.000 -6.072) 6.072 6.626 ( 0.000 -0.000 -6.072) 6.072 8.975 ( 0.000 -0.000 -11.520) 11.520 9.177 ( -0.000 0.000 5.723) 5.723 9.177 ( -0.000 0.000 5.723) 5.723 11.294 ( -0.000 0.000 1.403) 1.403 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -11.525 11.525 14.907) 22.088 0.879 ( -15.884 15.884 14.814) 26.908 1.913 ( -8.399 8.399 46.763) 48.248 6.575 ( -3.009 3.009 -8.632) 9.625 6.670 ( -8.812 8.812 -7.379) 14.484 8.832 ( -1.982 1.982 -17.227) 17.454 9.225 ( 2.745 -2.745 8.035) 8.923 9.226 ( 2.288 -2.288 7.837) 8.478 11.226 ( 6.546 -6.546 1.921) 9.454 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -13.334 13.334 12.163) 22.439 1.405 ( -13.861 13.861 15.257) 24.839 2.668 ( -13.640 13.640 38.481) 43.045 6.570 ( -6.227 6.227 -10.605) 13.785 6.823 ( -10.115 10.115 -4.819) 15.094 8.669 ( -3.896 3.896 -22.625) 23.286 9.235 ( 5.323 -5.323 9.887) 12.426 9.254 ( 3.669 -3.669 8.686) 10.118 11.066 ( 8.735 -8.735 1.986) 12.511 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -12.242 12.242 10.239) 20.114 1.860 ( -9.562 9.562 16.099) 21.025 3.416 ( -16.294 16.294 30.057) 37.874 6.621 ( -9.526 9.526 -11.928) 17.994 7.019 ( -9.855 9.855 -1.670) 14.037 8.491 ( -5.915 5.915 -27.376) 28.625 9.207 ( 7.655 -7.655 11.209) 15.583 9.253 ( 5.272 -5.272 8.845) 11.568 10.884 ( 9.107 -9.107 2.878) 13.197 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -9.641 9.641 8.382) 16.005 2.215 ( -5.180 5.180 15.748) 17.368 4.102 ( -16.404 16.404 22.121) 32.056 6.735 ( -12.490 12.490 -12.608) 21.702 7.227 ( -8.951 8.951 -0.732) 12.680 8.317 ( -8.217 8.217 -30.417) 32.561 9.141 ( 9.653 -9.653 11.923) 18.125 9.216 ( 6.834 -6.834 9.252) 13.379 10.721 ( 8.629 -8.629 4.637) 13.054 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -6.404 6.404 6.431) 11.108 2.465 ( -1.324 1.324 14.448) 14.568 4.671 ( -14.075 14.075 14.501) 24.627 6.903 ( -14.527 14.527 -12.620) 24.111 7.387 ( -7.492 7.492 -6.295) 12.324 8.191 ( -10.793 10.793 -27.994) 31.885 9.037 ( 11.211 -11.211 11.910) 19.830 9.159 ( 7.727 -7.727 10.593) 15.220 10.595 ( 7.972 -7.972 6.739) 13.135 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -3.247 3.247 4.468) 6.407 2.615 ( 1.855 -1.855 12.641) 12.910 5.073 ( -9.609 9.609 6.875) 15.229 7.107 ( -15.140 15.140 -11.778) 24.437 7.398 ( -7.010 7.010 -20.791) 23.034 8.196 ( -12.075 12.075 -16.922) 24.041 8.898 ( 12.163 -12.163 10.952) 20.392 9.112 ( 7.782 -7.782 12.504) 16.657 10.509 ( 7.239 -7.239 8.895) 13.562 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -0.470 0.470 2.595) 2.679 2.674 ( 4.490 -4.490 10.332) 12.127 5.264 ( -3.646 3.646 -0.774) 5.213 7.259 ( -8.171 8.171 -31.944) 33.969 7.323 ( -13.959 13.959 -9.626) 21.963 8.330 ( -11.190 11.190 -7.932) 17.702 8.729 ( 12.105 -12.105 8.629) 19.171 9.092 ( 7.227 -7.227 14.009) 17.341 10.467 ( 6.150 -6.150 10.867) 13.919 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 2.048 -2.048 0.881) 3.027 2.645 ( 6.785 -6.785 7.120) 11.948 5.221 ( 2.970 -2.970 -7.837) 8.891 7.062 ( -9.253 9.253 -36.238) 38.529 7.519 ( -10.060 10.060 -5.230) 15.158 8.507 ( -9.515 9.515 -3.533) 13.913 8.546 ( 9.766 -9.766 4.059) 14.396 9.102 ( 6.200 -6.200 14.755) 17.163 10.476 ( 4.636 -4.636 12.082) 13.746 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 4.645 -4.645 -0.628) 6.599 2.521 ( 8.839 -8.839 2.551) 12.758 4.952 ( 9.551 -9.551 -13.149) 18.851 6.860 ( -9.748 9.748 -36.357) 38.883 7.640 ( -0.846 0.846 2.644) 2.902 8.399 ( 2.054 -2.054 -3.928) 4.885 8.679 ( -7.574 7.574 -1.114) 10.769 9.146 ( 4.942 -4.942 14.837) 16.401 10.530 ( 2.871 -2.871 12.147) 12.807 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 10.587 -10.587 -3.385) 15.350 2.336 ( 7.628 -7.628 -1.890) 10.952 4.487 ( 15.768 -15.768 -15.742) 27.296 6.679 ( -9.868 9.868 -33.694) 36.470 7.593 ( 10.460 -10.460 9.016) 17.324 8.391 ( -8.303 8.303 -10.264) 15.596 8.828 ( -5.688 5.688 0.289) 8.049 9.210 ( 4.114 -4.114 13.967) 15.130 10.622 ( 0.907 -0.907 11.370) 11.442 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 11.862 -11.862 -9.745) 19.400 2.093 ( 11.008 -11.008 -2.799) 15.818 3.872 ( 21.427 -21.427 -15.557) 34.063 6.544 ( -9.793 9.793 -28.785) 31.943 7.405 ( 13.667 -13.667 8.566) 21.141 8.513 ( -11.386 11.386 -9.564) 18.728 8.948 ( -3.988 3.988 0.941) 5.718 9.267 ( 4.115 -4.115 11.787) 13.145 10.751 ( -1.206 1.206 10.257) 10.398 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 12.640 -12.640 -14.601) 23.081 1.763 ( 14.389 -14.389 -3.123) 20.587 3.149 ( 26.317 -26.317 -13.025) 39.431 6.471 ( -9.336 9.336 -21.915) 25.585 7.187 ( 12.134 -12.134 5.980) 18.172 8.675 ( -10.417 10.417 -6.563) 16.127 9.034 ( -2.462 2.462 1.034) 3.632 9.285 ( 4.465 -4.465 8.442) 10.542 10.911 ( -2.972 2.972 8.649) 9.616 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 13.326 -13.326 -14.712) 23.908 1.362 ( 17.223 -17.223 -2.474) 24.483 2.366 ( 30.282 -30.282 -8.256) 43.614 6.471 ( -8.112 8.112 -12.827) 17.209 6.991 ( 9.163 -9.163 3.056) 13.314 8.835 ( -8.235 8.235 -3.243) 12.089 9.087 ( -1.181 1.181 0.789) 1.847 9.257 ( 4.333 -4.333 4.399) 7.543 11.076 ( -3.728 3.728 5.606) 7.696 ======================= 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 2.72e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 14.001 -14.001 0.000) 19.800 0.922 ( 19.120 -19.120 0.000) 27.040 1.577 ( 32.995 -32.995 0.000) 46.662 6.556 ( -5.902 5.902 0.000) 8.347 6.834 ( 5.962 -5.962 0.000) 8.432 8.978 ( -5.616 5.616 0.000) 7.942 9.108 ( -0.291 0.291 0.000) 0.412 9.191 ( 3.383 -3.383 0.000) 4.785 11.195 ( -3.281 3.281 0.000) 4.640 ======================= 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 2.72e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 0.000 18.628) 18.628 0.859 ( -0.000 0.000 18.628) 18.628 2.391 ( -0.000 0.000 47.776) 47.776 6.426 ( 0.000 -0.000 -11.002) 11.002 6.426 ( 0.000 -0.000 -11.002) 11.002 8.575 ( 0.000 -0.000 -23.048) 23.048 9.360 ( -0.000 0.000 9.697) 9.697 9.360 ( -0.000 0.000 9.697) 9.697 11.343 ( -0.000 0.000 2.778) 2.778 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -7.494 7.494 17.037) 20.064 1.247 ( -13.051 13.051 16.806) 24.961 2.965 ( -3.595 3.595 43.128) 43.427 6.324 ( -3.220 3.220 -12.830) 13.615 6.427 ( -11.111 11.111 -13.038) 20.418 8.299 ( -2.112 2.112 -28.708) 28.863 9.449 ( 2.651 -2.651 10.886) 11.513 9.450 ( 2.482 -2.482 11.007) 11.553 11.298 ( 6.540 -6.540 4.094) 10.114 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -9.798 9.798 14.712) 20.210 1.765 ( -14.114 14.114 16.151) 25.676 3.540 ( -6.458 6.458 35.661) 36.812 6.282 ( -6.699 6.699 -14.015) 16.916 6.595 ( -16.031 16.031 -13.654) 26.465 8.010 ( -4.434 4.434 -34.059) 34.631 9.488 ( 5.158 -5.158 11.602) 13.704 9.501 ( 4.605 -4.605 11.922) 13.585 11.166 ( 9.378 -9.378 6.108) 14.601 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -9.046 9.046 12.477) 17.870 2.241 ( -9.920 9.920 16.994) 22.037 4.082 ( -9.003 9.003 26.583) 29.474 6.313 ( -10.249 10.249 -14.529) 20.522 6.822 ( -16.580 16.580 -13.941) 27.279 7.726 ( -7.615 7.615 -38.294) 39.779 9.478 ( 7.478 -7.478 11.848) 15.882 9.514 ( 6.526 -6.526 12.735) 15.727 11.024 ( 9.905 -9.905 8.397) 16.332 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -6.592 6.592 10.147) 13.779 2.607 ( -4.080 4.080 17.996) 18.899 4.562 ( -10.200 10.200 17.106) 22.377 6.420 ( -13.436 13.436 -14.363) 23.819 6.979 ( -12.144 12.144 -20.924) 27.070 7.528 ( -14.078 14.078 -34.993) 40.260 9.416 ( 9.577 -9.577 11.622) 17.847 9.499 ( 7.860 -7.860 13.751) 17.682 10.909 ( 9.487 -9.487 10.598) 17.098 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -3.553 3.553 7.698) 9.193 2.847 ( 1.415 -1.415 18.291) 18.401 4.932 ( -8.991 8.991 7.695) 14.863 6.598 ( -15.734 15.734 -13.499) 26.026 6.860 ( -8.604 8.604 -37.001) 38.951 7.608 ( -18.875 18.875 -20.848) 33.870 9.303 ( 11.441 -11.441 10.888) 19.503 9.474 ( 8.361 -8.361 14.577) 18.770 10.830 ( 8.831 -8.831 12.448) 17.633 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -0.710 0.710 5.280) 5.375 2.967 ( 5.970 -5.970 17.259) 19.213 5.138 ( -5.499 5.499 -1.687) 7.957 6.605 ( -9.827 9.827 -42.094) 44.329 6.830 ( -16.836 16.836 -11.903) 26.619 7.844 ( -18.340 18.340 -14.292) 29.613 9.138 ( 13.059 -13.059 9.560) 20.795 9.452 ( 8.148 -8.148 14.631) 18.624 10.787 ( 8.017 -8.017 13.760) 17.830 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 1.693 -1.693 3.085) 3.905 2.968 ( 9.685 -9.685 14.106) 19.661 5.143 ( -0.821 0.821 -10.010) 10.077 6.363 ( -11.070 11.070 -41.049) 43.933 7.096 ( -16.731 16.731 -9.524) 25.506 8.110 ( -16.586 16.586 -10.035) 25.512 8.920 ( 14.316 -14.316 7.511) 21.594 9.438 ( 7.299 -7.299 13.961) 17.363 10.776 ( 6.974 -6.974 14.164) 17.260 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 3.857 -3.857 1.273) 5.601 2.841 ( 12.605 -12.605 8.219) 19.630 4.958 ( 4.332 -4.332 -14.220) 15.484 6.170 ( -11.464 11.464 -37.248) 40.624 7.379 ( -15.367 15.367 -6.216) 22.604 8.371 ( -14.083 14.083 -6.580) 20.975 8.651 ( 14.743 -14.743 4.531) 21.336 9.440 ( 5.892 -5.892 12.843) 15.310 10.789 ( 5.675 -5.675 13.355) 15.581 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 6.180 -6.180 -0.058) 8.741 2.575 ( 14.595 -14.595 0.541) 20.648 4.627 ( 10.382 -10.382 -13.123) 19.693 6.034 ( -11.550 11.550 -31.981) 35.911 7.653 ( -11.357 11.357 -1.019) 16.093 8.354 ( 12.378 -12.378 -0.333) 17.509 8.604 ( -11.167 11.167 -3.837) 16.253 9.460 ( 4.469 -4.469 11.112) 12.784 10.821 ( 3.961 -3.961 11.438) 12.736 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 15.703 -15.703 -5.737) 22.936 2.305 ( 8.964 -8.964 -0.841) 12.705 4.177 ( 17.050 -17.050 -9.470) 25.905 5.974 ( -11.560 11.560 -24.187) 29.194 7.789 ( 7.262 -7.262 7.971) 13.001 8.168 ( -5.264 5.264 -8.918) 11.616 8.797 ( -8.234 8.234 -1.790) 11.781 9.480 ( 3.849 -3.849 8.359) 9.975 10.873 ( 1.621 -1.621 8.709) 9.006 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 16.224 -16.224 -6.888) 23.956 2.050 ( 12.121 -12.121 -0.926) 17.166 3.624 ( 23.101 -23.101 -5.241) 33.088 6.017 ( -11.061 11.061 -13.380) 20.584 7.556 ( 14.805 -14.805 3.832) 21.285 8.343 ( -12.703 12.703 -4.283) 18.469 8.943 ( -5.515 5.515 -0.462) 7.814 9.464 ( 4.164 -4.164 4.500) 7.411 10.947 ( -1.057 1.057 5.081) 5.296 ======================= 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 2.72e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 16.007 -16.007 0.000) 22.638 1.727 ( 15.125 -15.125 0.000) 21.390 3.000 ( 27.724 -27.724 0.000) 39.208 6.181 ( -9.906 9.906 0.000) 14.009 7.259 ( 12.373 -12.373 0.000) 17.498 8.595 ( -10.793 10.793 0.000) 15.263 9.041 ( -3.131 3.131 0.000) 4.427 9.388 ( 4.590 -4.590 0.000) 6.491 11.028 ( -3.079 3.079 0.000) 4.355 ======================= 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 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -0.000 0.000 18.787) 18.787 1.292 ( -0.000 0.000 18.787) 18.787 3.424 ( -0.000 0.000 41.127) 41.127 6.126 ( 0.000 -0.000 -14.649) 14.649 6.126 ( 0.000 -0.000 -14.649) 14.649 7.910 ( 0.000 -0.000 -34.278) 34.278 9.609 ( -0.000 0.000 11.454) 11.454 9.609 ( -0.000 0.000 11.454) 11.454 11.422 ( -0.000 0.000 4.029) 4.029 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -5.171 5.171 17.905) 19.341 1.650 ( -11.063 11.063 17.894) 23.769 3.886 ( -0.884 0.884 35.987) 36.008 5.989 ( -3.547 3.547 -15.876) 16.650 6.084 ( -11.151 11.151 -16.293) 22.675 7.507 ( -2.185 2.185 -39.503) 39.623 9.713 ( 2.575 -2.575 11.616) 12.173 9.718 ( 2.177 -2.177 11.755) 12.152 11.409 ( 5.220 -5.220 5.368) 9.127 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -6.958 6.958 16.057) 18.833 2.154 ( -13.711 13.711 17.301) 25.987 4.290 ( -1.629 1.629 28.703) 28.796 5.928 ( -7.392 7.392 -16.409) 19.456 6.227 ( -17.235 17.235 -17.598) 30.063 7.102 ( -4.882 4.882 -43.980) 44.518 9.758 ( 5.035 -5.035 11.403) 13.443 9.782 ( 4.095 -4.095 11.950) 13.279 11.329 ( 7.730 -7.730 7.598) 13.312 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -6.021 6.021 13.736) 16.161 2.647 ( -10.620 10.620 17.913) 23.376 4.625 ( -2.873 2.873 20.023) 20.431 5.956 ( -11.302 11.302 -16.129) 22.707 6.399 ( -14.374 14.374 -24.494) 31.831 6.768 ( -12.734 12.734 -41.018) 44.797 9.744 ( 7.352 -7.352 10.845) 15.024 9.807 ( 5.641 -5.641 12.104) 14.497 11.241 ( 8.384 -8.384 9.764) 15.359 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -3.521 3.521 10.962) 12.040 3.041 ( -4.578 4.578 19.209) 20.271 4.877 ( -3.672 3.672 9.604) 10.918 6.078 ( -14.769 14.769 -14.925) 25.671 6.191 ( -7.810 7.810 -44.401) 45.754 6.876 ( -22.445 22.445 -21.482) 38.328 9.669 ( 9.526 -9.526 9.955) 16.750 9.804 ( 6.637 -6.637 12.034) 15.262 11.171 ( 8.182 -8.182 11.308) 16.178 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -0.693 0.693 7.916) 7.977 3.294 ( 2.393 -2.393 19.776) 20.064 4.996 ( -3.407 3.407 -4.024) 6.278 5.875 ( -9.646 9.646 -43.078) 45.186 6.290 ( -17.214 17.214 -12.836) 27.521 7.187 ( -22.640 22.640 -16.031) 35.807 9.532 ( 11.588 -11.588 8.708) 18.558 9.781 ( 7.071 -7.071 11.455) 15.205 11.123 ( 7.649 -7.649 12.015) 16.167 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 1.687 -1.687 4.994) 5.535 3.377 ( 9.047 -9.047 16.776) 21.098 4.944 ( -3.391 3.391 -16.976) 17.641 5.660 ( -10.219 10.219 -34.236) 37.161 6.571 ( -18.390 18.390 -10.102) 27.901 7.541 ( -21.393 21.393 -11.415) 32.337 9.332 ( 13.569 -13.569 7.059) 20.447 9.745 ( 6.912 -6.912 10.378) 14.257 11.092 ( 6.967 -6.967 11.740) 15.327 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 3.515 -3.515 2.588) 5.605 3.255 ( 13.909 -13.909 8.241) 21.327 4.808 ( -2.210 2.210 -16.503) 16.796 5.531 ( -9.540 9.540 -28.215) 31.275 6.900 ( -18.452 18.452 -7.041) 27.029 7.903 ( -19.012 19.012 -7.339) 27.870 9.067 ( 15.389 -15.389 5.018) 22.334 9.705 ( 6.082 -6.082 8.905) 12.380 11.069 ( 6.186 -6.186 10.356) 13.556 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 5.140 -5.140 0.920) 7.327 2.943 ( 16.253 -16.253 -0.478) 22.990 4.659 ( 3.300 -3.300 -8.321) 9.541 5.454 ( -10.091 10.091 -23.236) 27.268 7.257 ( -17.695 17.695 -3.919) 25.329 8.242 ( -15.843 15.843 -4.081) 22.775 8.738 ( 16.766 -16.766 2.707) 23.865 9.671 ( 4.787 -4.787 6.869) 9.644 11.043 ( 5.178 -5.178 7.873) 10.752 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 7.031 -7.031 0.048) 9.944 2.525 ( 17.285 -17.285 -3.235) 24.658 4.430 ( 11.012 -11.012 -3.401) 15.940 5.487 ( -11.310 11.310 -13.300) 20.803 7.624 ( -16.355 16.355 -0.886) 23.147 8.359 ( 17.266 -17.266 0.317) 24.420 8.537 ( -12.338 12.338 -1.624) 17.524 9.637 ( 3.717 -3.717 3.937) 6.568 11.012 ( 3.620 -3.620 4.402) 6.752 ======================= 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 2.72e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 17.519 -17.519 0.000) 24.775 2.295 ( 9.437 -9.437 0.000) 13.346 4.073 ( 17.790 -17.790 0.000) 25.159 5.675 ( -11.553 11.553 0.000) 16.339 7.955 ( 17.081 -17.081 0.000) 24.157 7.991 ( -15.133 15.133 0.000) 21.402 8.773 ( -8.839 8.839 0.000) 12.500 9.578 ( 3.571 -3.571 0.000) 5.050 10.979 ( 1.355 -1.355 0.000) 1.916 ======================= 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 2.72e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -0.000 0.000 18.957) 18.957 1.729 ( -0.000 0.000 18.957) 18.957 4.284 ( -0.000 0.000 32.887) 32.887 5.755 ( 0.000 -0.000 -17.228) 17.228 5.755 ( 0.000 -0.000 -17.228) 17.228 6.996 ( 0.000 -0.000 -44.312) 44.312 9.876 ( -0.000 0.000 11.283) 11.283 9.876 ( -0.000 0.000 11.283) 11.283 11.527 ( -0.000 0.000 4.930) 4.930 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -3.611 3.611 18.306) 19.005 2.071 ( -9.857 9.857 18.395) 23.080 4.622 ( 1.228 -1.228 27.411) 27.466 5.596 ( -3.964 3.964 -17.895) 18.752 5.682 ( -10.881 10.881 -18.155) 23.799 6.484 ( -2.292 2.292 -48.291) 48.399 9.974 ( 2.513 -2.513 10.644) 11.222 9.981 ( 1.853 -1.853 10.761) 11.075 11.541 ( 3.750 -3.750 5.848) 7.894 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -4.584 4.584 16.545) 17.770 2.561 ( -13.356 13.356 17.677) 25.870 4.861 ( 1.968 -1.968 20.424) 20.612 5.531 ( -8.301 8.301 -17.657) 21.204 5.783 ( -14.186 14.186 -22.966) 30.494 6.015 ( -8.231 8.231 -46.484) 47.919 10.005 ( 4.929 -4.929 9.742) 11.979 10.041 ( 3.441 -3.441 10.174) 11.278 11.505 ( 5.668 -5.668 7.306) 10.846 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -3.149 3.149 13.782) 14.483 3.061 ( -11.562 11.562 17.591) 24.016 4.987 ( 2.835 -2.835 8.357) 9.269 5.496 ( -6.482 6.482 -44.926) 45.851 5.577 ( -12.717 12.717 -16.183) 24.194 6.104 ( -22.544 22.544 -20.213) 37.749 9.971 ( 7.234 -7.234 8.606) 13.369 10.059 ( 4.711 -4.711 9.441) 11.555 11.456 ( 6.347 -6.347 8.415) 12.303 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( -0.539 0.539 10.153) 10.182 3.478 ( -6.100 6.100 17.996) 19.957 4.836 ( -0.488 0.488 -27.476) 27.485 5.276 ( -5.105 5.105 -17.347) 18.789 5.745 ( -16.467 16.467 -13.363) 26.850 6.447 ( -24.794 24.794 -15.917) 38.507 9.869 ( 9.455 -9.455 7.238) 15.205 10.043 ( 5.617 -5.617 8.418) 11.574 11.407 ( 6.387 -6.387 8.721) 12.556 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 1.878 -1.878 6.331) 6.865 3.716 ( 3.253 -3.253 14.016) 14.752 4.546 ( -6.858 6.858 -31.068) 32.547 5.209 ( -3.300 3.300 -13.191) 13.992 6.023 ( -18.809 18.809 -9.697) 28.312 6.872 ( -24.906 24.906 -10.825) 36.848 9.700 ( 11.651 -11.651 5.614) 17.407 9.996 ( 6.086 -6.086 7.057) 11.131 11.360 ( 6.151 -6.151 8.068) 11.864 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( 3.523 -3.523 3.143) 5.891 3.608 ( 10.903 -10.903 -1.333) 15.477 4.504 ( -8.512 8.512 -9.475) 15.319 5.118 ( -3.891 3.891 -16.338) 17.239 6.381 ( -19.650 19.650 -5.944) 28.417 7.333 ( -23.128 23.128 -6.222) 33.295 9.459 ( 13.832 -13.832 3.743) 19.917 9.927 ( 5.994 -5.994 5.326) 10.011 11.306 ( 5.833 -5.833 6.393) 10.436 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 4.596 -4.596 1.023) 6.579 3.276 ( 13.933 -13.933 -3.889) 20.084 4.613 ( -2.890 2.890 1.164) 4.249 5.047 ( -6.487 6.487 -13.967) 16.710 6.785 ( -19.378 19.378 -2.610) 27.529 7.785 ( -20.079 20.079 -2.624) 28.517 9.146 ( 15.849 -15.849 1.756) 22.482 9.845 ( 5.313 -5.313 3.057) 8.112 11.234 ( 5.463 -5.463 3.680) 8.557 ======================= 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 2.72e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 5.610 -5.610 0.000) 7.934 2.899 ( 16.418 -16.418 0.000) 23.219 4.598 ( 4.700 -4.700 0.000) 6.647 5.157 ( -10.095 10.095 0.000) 14.276 7.210 ( -18.378 18.378 0.000) 25.991 8.194 ( -16.344 16.344 0.000) 23.114 8.770 ( 17.321 -17.321 0.000) 24.495 9.751 ( 4.342 -4.342 0.000) 6.141 11.136 ( 4.841 -4.841 0.000) 6.847 ======================= 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 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -0.000 0.000 18.967) 18.967 2.169 ( -0.000 0.000 18.967) 18.967 4.943 ( -0.000 0.000 24.017) 24.017 5.337 ( 0.000 -0.000 -18.728) 18.728 5.337 ( 0.000 -0.000 -18.728) 18.728 5.880 ( 0.000 -0.000 -51.316) 51.316 10.120 ( -0.000 0.000 9.634) 9.634 10.120 ( -0.000 0.000 9.634) 9.634 11.645 ( -0.000 0.000 5.128) 5.128 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -2.344 2.344 18.140) 18.440 2.497 ( -8.945 8.945 18.236) 22.195 5.123 ( 1.358 -1.358 7.205) 7.456 5.170 ( -4.511 4.511 -18.625) 19.687 5.269 ( -5.700 5.700 -18.263) 19.963 5.321 ( -6.076 6.076 -41.436) 42.317 10.196 ( 2.458 -2.458 8.421) 9.110 10.206 ( 1.594 -1.594 8.500) 8.794 11.672 ( 2.595 -2.595 5.340) 6.479 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( -2.320 2.320 15.720) 16.059 2.962 ( -12.835 12.835 16.666) 24.642 4.747 ( -2.992 2.992 -49.406) 49.587 5.124 ( -9.573 9.573 -17.017) 21.746 5.251 ( -1.610 1.610 6.918) 7.283 5.420 ( -13.766 13.766 -13.356) 23.609 10.201 ( 4.833 -4.833 7.039) 9.811 10.245 ( 2.977 -2.977 7.284) 8.413 11.657 ( 4.072 -4.072 5.684) 8.092 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( -0.288 0.288 11.554) 11.561 3.442 ( -12.242 12.242 14.599) 22.647 4.286 ( -4.770 4.770 -44.653) 45.160 5.228 ( -14.602 14.602 -13.379) 24.606 5.289 ( 5.212 -5.212 5.953) 9.474 5.694 ( -24.162 24.162 -14.930) 37.289 10.136 ( 7.127 -7.127 5.503) 11.483 10.238 ( 4.141 -4.141 5.903) 8.315 11.619 ( 4.800 -4.800 5.541) 8.762 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 2.060 -2.060 6.595) 7.210 3.781 ( -4.248 4.248 -3.825) 7.122 4.020 ( -10.732 10.732 -17.492) 23.159 5.174 ( 6.183 -6.183 -2.083) 8.988 5.485 ( -18.282 18.282 -8.421) 27.192 6.155 ( -26.699 26.699 -8.769) 38.763 9.998 ( 9.388 -9.388 3.802) 13.810 10.191 ( 5.038 -5.038 4.298) 8.320 11.563 ( 5.114 -5.114 4.616) 8.580 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 3.553 -3.553 2.498) 5.612 3.637 ( 0.353 -0.353 -13.714) 13.723 4.288 ( -10.186 10.186 6.090) 15.640 4.983 ( 4.780 -4.780 -7.061) 9.775 5.863 ( -19.986 19.986 -3.702) 28.506 6.700 ( -26.173 26.173 -3.768) 37.205 9.788 ( 11.667 -11.667 1.938) 16.614 10.106 ( 5.575 -5.575 2.386) 8.238 11.487 ( 5.261 -5.261 2.787) 7.945 ======================= 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 2.72e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 4.236 -4.236 0.000) 5.991 3.486 ( 6.728 -6.728 0.000) 9.514 4.536 ( -6.694 6.694 0.000) 9.467 4.863 ( -0.536 0.536 0.000) 0.757 6.310 ( -20.162 20.162 0.000) 28.514 7.260 ( -23.701 23.701 0.000) 33.519 9.503 ( 13.914 -13.914 0.000) 19.677 9.989 ( 5.662 -5.662 0.000) 8.007 11.381 ( 5.389 -5.389 0.000) 7.621 ======================= 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 2.72e-04 Number of triplets: 349 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -0.000 0.000 18.233) 18.233 2.603 ( -0.000 0.000 18.233) 18.233 4.669 ( 0.000 -0.000 -51.593) 51.593 4.899 ( 0.000 -0.000 -18.653) 18.653 4.899 ( 0.000 -0.000 -18.653) 18.653 5.398 ( -0.000 0.000 15.387) 15.387 10.314 ( -0.000 0.000 6.949) 6.949 10.314 ( -0.000 0.000 6.949) 6.949 11.756 ( -0.000 0.000 4.318) 4.318 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -1.030 1.030 16.276) 16.341 2.904 ( -7.929 7.929 16.360) 19.834 4.118 ( -2.041 2.041 -46.789) 46.878 4.751 ( -5.363 5.363 -16.937) 18.558 4.818 ( -10.906 10.906 -16.929) 22.901 5.518 ( 2.958 -2.958 10.711) 11.499 10.357 ( 2.412 -2.412 5.363) 6.356 10.369 ( 1.430 -1.430 5.400) 5.767 11.780 ( 1.881 -1.881 3.769) 4.613 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( 0.133 -0.133 11.446) 11.447 3.307 ( -11.720 11.720 12.042) 20.487 3.701 ( -4.174 4.174 -36.488) 36.962 4.773 ( -11.425 11.425 -12.299) 20.306 5.011 ( -20.249 20.249 -12.719) 31.334 5.507 ( 6.214 -6.214 6.067) 10.679 10.326 ( 4.761 -4.761 3.677) 7.672 10.373 ( 2.728 -2.728 3.770) 5.394 11.761 ( 3.158 -3.158 3.102) 5.438 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 2.102 -2.102 4.959) 5.782 3.467 ( -5.215 5.215 -19.127) 20.500 3.718 ( -13.222 13.222 5.428) 19.471 4.996 ( -16.496 16.496 -5.645) 24.003 5.332 ( 1.162 -1.162 -2.567) 3.048 5.485 ( -18.125 18.125 -1.922) 25.704 10.222 ( 7.061 -7.061 1.890) 10.163 10.330 ( 3.878 -3.878 2.000) 5.837 11.707 ( 4.028 -4.028 1.921) 6.011 ======================= 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 2.72e-04 Number of triplets: 621 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 3.227 -3.227 0.000) 4.563 3.475 ( -4.857 4.857 0.000) 6.869 4.058 ( -12.855 12.855 0.000) 18.179 5.136 ( 9.640 -9.640 0.000) 13.634 5.383 ( -19.185 19.185 0.000) 27.132 6.053 ( -27.273 27.273 0.000) 38.570 10.043 ( 9.360 -9.360 0.000) 13.237 10.241 ( 4.846 -4.846 0.000) 6.853 11.617 ( 4.676 -4.676 0.000) 6.613 ======================= 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 2.72e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( -0.000 0.000 14.370) 14.370 2.991 ( -0.000 0.000 14.370) 14.370 3.601 ( 0.000 -0.000 -37.208) 37.208 4.500 ( 0.000 -0.000 -14.773) 14.773 4.500 ( 0.000 -0.000 -14.773) 14.773 5.661 ( -0.000 0.000 7.429) 7.429 10.437 ( -0.000 0.000 3.624) 3.624 10.437 ( -0.000 0.000 3.624) 3.624 11.837 ( -0.000 0.000 2.482) 2.482 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 0.486 -0.486 8.226) 8.255 3.209 ( -6.532 6.532 7.993) 12.215 3.285 ( -2.447 2.447 -20.718) 21.005 4.436 ( -6.642 6.642 -8.515) 12.678 4.501 ( -12.055 12.055 -8.586) 19.089 5.682 ( 3.665 -3.665 3.527) 6.269 10.441 ( 2.386 -2.386 1.837) 3.842 10.453 ( 1.359 -1.359 1.846) 2.665 11.840 ( 1.558 -1.558 1.363) 2.591 ======================= 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 2.72e-04 Number of triplets: 620 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( 1.692 -1.692 0.000) 2.393 3.236 ( -4.285 4.285 0.000) 6.060 3.467 ( -11.062 11.062 0.000) 15.644 4.616 ( -12.779 12.779 0.000) 18.073 4.846 ( -21.140 21.140 0.000) 29.896 5.578 ( 6.814 -6.814 0.000) 9.637 10.369 ( 4.734 -4.734 0.000) 6.695 10.417 ( 2.652 -2.652 0.000) 3.751 11.797 ( 2.870 -2.870 0.000) 4.059 ======================= 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 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( -0.000 0.000 0.000) 0.000 3.184 ( 0.000 -0.000 -0.000) 0.000 3.184 ( 0.000 -0.000 -0.000) 0.000 4.303 ( -0.000 0.000 0.000) 0.000 4.303 ( -0.000 0.000 0.000) 0.000 5.747 ( -0.000 0.000 0.000) 0.000 10.479 ( -0.000 0.000 0.000) 0.000 10.479 ( -0.000 0.000 0.000) 0.000 11.866 ( -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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 10.835 17.437) 20.529 1.258 ( -0.000 24.596 13.326) 27.974 2.519 ( -0.000 12.443 43.073) 44.834 6.361 ( 0.000 -5.445 -10.713) 12.017 6.786 ( -0.000 24.546 -8.296) 25.910 8.617 ( 0.000 2.991 -22.694) 22.890 9.248 ( -0.000 -9.169 9.182) 12.976 9.352 ( -0.000 -0.290 9.768) 9.772 11.194 ( 0.000 -9.761 2.579) 10.096 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -9.323 12.813 16.152) 22.627 1.693 ( -3.795 19.289 13.169) 23.662 3.168 ( -5.004 14.675 35.972) 39.171 6.232 ( -13.135 -7.317 -12.250) 19.394 7.004 ( 1.775 29.531 -6.962) 30.393 8.379 ( -2.834 3.845 -27.751) 28.159 9.227 ( -0.183 -13.494 9.639) 16.584 9.441 ( 4.725 -0.538 10.946) 11.935 11.080 ( 5.562 -9.599 3.545) 11.646 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -8.252 13.999 13.608) 21.196 2.085 ( -5.271 11.529 14.253) 19.075 3.792 ( -9.100 14.864 27.558) 32.607 6.207 ( -23.042 -8.138 -13.132) 27.741 7.253 ( 4.478 31.697 -5.920) 32.555 8.137 ( -6.354 5.580 -31.926) 33.027 9.163 ( -0.958 -17.775 9.561) 20.206 9.482 ( 9.080 -1.462 11.980) 15.103 10.945 ( 8.739 -7.659 5.300) 12.772 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -3.509 13.319 9.680) 16.835 2.411 ( -3.880 5.147 16.339) 17.564 4.348 ( -12.257 12.833 18.860) 25.897 6.269 ( -30.388 -8.178 -13.408) 34.206 7.446 ( 6.520 26.033 -11.868) 29.344 7.961 ( -8.995 13.991 -29.466) 33.837 9.059 ( -2.181 -21.984 9.119) 23.900 9.479 ( 12.612 -2.438 13.520) 18.649 10.831 ( 10.631 -5.120 7.375) 13.915 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -0.486 9.021 6.252) 10.986 2.667 ( 1.570 2.796 17.168) 17.464 4.797 ( -13.248 9.167 10.521) 19.241 6.404 ( -35.485 -8.042 -13.322) 38.747 7.370 ( -0.878 11.867 -29.988) 32.263 8.043 ( -2.168 29.689 -14.828) 33.257 8.917 ( -3.831 -25.983 8.333) 27.554 9.456 ( 15.110 -2.551 15.611) 21.875 10.751 ( 11.914 -2.908 9.274) 15.376 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 1.121 4.118 4.226) 6.006 2.829 ( 7.891 1.611 15.689) 17.635 5.096 ( -10.651 4.742 2.657) 11.958 6.587 ( -38.016 -7.669 -13.476) 41.057 7.136 ( -7.397 8.154 -36.401) 38.029 8.267 ( 2.790 32.217 -9.584) 33.727 8.742 ( -5.559 -28.622 6.956) 29.975 9.438 ( 16.751 -1.581 17.274) 24.114 10.702 ( 12.482 -1.280 10.888) 16.613 ======================= 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 2.72e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 2.626 0.000 2.626) 3.713 2.884 ( 12.627 -0.000 12.627) 17.857 5.203 ( -4.749 0.000 -4.749) 6.716 6.733 ( -26.104 0.000 -26.104) 36.917 6.965 ( -23.797 -0.000 -23.797) 33.654 8.440 ( -1.188 -0.000 -1.188) 1.681 8.592 ( -0.898 0.000 -0.898) 1.270 9.432 ( 17.608 0.000 17.608) 24.902 10.685 ( 12.083 -0.000 12.083) 17.088 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.000 9.744 18.377) 20.800 1.585 ( -0.000 20.106 15.018) 25.096 3.474 ( -0.000 5.066 38.480) 38.812 6.070 ( 0.000 -4.800 -14.291) 15.075 6.513 ( -0.000 30.094 -14.449) 33.382 7.956 ( 0.000 3.764 -34.167) 34.373 9.489 ( -0.000 -10.255 11.189) 15.177 9.611 ( -0.000 -0.075 12.063) 12.064 11.289 ( 0.000 -10.044 5.251) 11.334 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -4.267 12.459 16.939) 21.456 2.012 ( -6.889 16.173 14.631) 22.872 3.957 ( -2.139 5.950 31.336) 31.967 5.913 ( -13.227 -6.297 -15.200) 21.110 6.736 ( 0.989 37.679 -15.009) 40.570 7.600 ( -2.953 5.532 -39.143) 39.642 9.473 ( -0.741 -15.515 11.106) 19.094 9.725 ( 4.974 -0.233 12.922) 13.848 11.210 ( 4.772 -10.290 7.136) 13.400 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -2.415 12.493 13.575) 18.606 2.443 ( -9.418 9.873 16.609) 21.494 4.379 ( -4.714 5.925 22.525) 23.763 5.873 ( -23.504 -6.780 -15.474) 28.945 6.961 ( 4.438 34.041 -19.953) 39.706 7.288 ( -7.878 14.682 -38.496) 41.947 9.405 ( -2.027 -20.718 10.715) 23.412 9.792 ( 9.504 -0.404 13.807) 16.767 11.121 ( 7.508 -8.707 9.164) 14.702 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -0.318 9.081 10.242) 13.692 2.823 ( -4.719 5.413 18.790) 20.115 4.720 ( -7.992 4.582 12.824) 15.790 5.935 ( -30.964 -6.611 -15.230) 35.134 6.780 ( -2.715 11.214 -42.314) 43.859 7.406 ( -1.988 40.520 -18.579) 44.620 9.289 ( -3.683 -25.763 10.027) 27.890 9.821 ( 13.287 -0.031 14.649) 19.778 11.051 ( 9.031 -6.693 10.781) 15.575 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 1.395 4.801 7.586) 9.086 3.096 ( 3.575 1.688 19.469) 19.866 4.958 ( -9.510 2.766 2.858) 10.309 6.070 ( -34.837 -6.033 -16.046) 38.827 6.456 ( -9.197 9.719 -43.755) 45.755 7.704 ( 1.328 42.477 -14.653) 44.953 9.127 ( -5.466 -30.455 9.015) 32.228 9.826 ( 16.272 1.086 14.876) 22.074 11.006 ( 9.783 -4.996 11.827) 16.142 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 3.104 1.186 5.268) 6.229 3.222 ( 11.078 -2.453 17.560) 20.907 5.055 ( -6.889 1.400 -7.146) 10.024 6.077 ( -15.281 6.688 -37.764) 41.284 6.378 ( -36.397 -2.855 -17.590) 40.526 8.011 ( 3.116 40.745 -11.409) 42.427 8.920 ( -7.003 -34.294 7.613) 35.820 9.815 ( 18.383 2.599 14.116) 23.322 10.982 ( 9.869 -3.659 12.242) 16.145 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 4.668 -1.947 3.242) 6.007 3.184 ( 16.063 -6.551 11.835) 21.001 4.989 ( -1.822 0.284 -13.815) 13.938 5.887 ( -12.821 9.201 -36.568) 39.828 6.643 ( -42.344 -5.612 -9.831) 43.830 8.304 ( 4.034 35.425 -7.661) 36.468 8.674 ( -7.634 -35.312 5.342) 36.521 9.789 ( 19.170 4.033 12.603) 23.294 10.975 ( 9.471 -2.386 11.804) 15.321 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 6.050 -5.541 1.795) 8.398 2.975 ( 18.452 -9.293 2.857) 20.856 4.805 ( 4.703 -2.254 -12.490) 13.536 5.748 ( -12.924 9.019 -31.269) 35.016 6.976 ( -41.540 -5.540 -5.915) 42.324 8.357 ( -7.677 -35.696 3.940) 36.724 8.602 ( 5.016 29.881 -5.617) 30.816 9.759 ( 18.216 4.956 10.616) 21.658 10.979 ( 8.801 -0.781 10.339) 13.600 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 8.493 -11.555 1.039) 14.378 2.633 ( 17.998 -8.930 -4.901) 20.680 4.536 ( 13.253 -6.789 -7.456) 16.652 5.682 ( -13.430 9.316 -24.142) 29.155 7.329 ( -38.101 -5.784 -1.951) 38.587 8.040 ( -8.425 -38.183 0.861) 39.111 8.827 ( 6.781 28.126 -3.205) 29.109 9.727 ( 15.985 4.914 7.998) 18.538 10.992 ( 7.828 1.568 7.904) 11.235 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 16.335 -16.444 -2.931) 23.363 2.311 ( 11.658 -9.560 -3.023) 15.376 4.162 ( 22.170 -11.142 -3.551) 25.065 5.728 ( -13.690 9.382 -13.359) 21.305 7.603 ( -15.350 -26.453 6.774) 31.326 7.772 ( -27.141 -15.603 -7.363) 32.161 9.014 ( 7.948 23.157 -1.225) 24.514 9.679 ( 13.725 3.700 4.430) 14.889 11.019 ( 6.396 4.745 4.548) 9.171 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 17.819 -15.378 0.000) 23.538 2.019 ( 11.484 -15.376 -0.000) 19.191 3.692 ( 29.966 -13.785 0.000) 32.985 5.911 ( -13.242 8.698 -0.000) 15.843 7.315 ( -6.314 -34.854 -0.000) 35.421 8.057 ( -32.342 -3.800 -0.000) 32.564 9.149 ( 8.945 18.234 0.000) 20.310 9.589 ( 12.170 1.904 0.000) 12.318 11.056 ( 4.764 7.922 0.000) 9.244 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -0.000 9.257 18.719) 20.883 1.951 ( -0.000 15.556 16.411) 22.612 4.280 ( -0.000 0.479 30.865) 30.869 5.707 ( 0.000 -4.050 -16.851) 17.331 6.141 ( -0.000 31.030 -17.369) 35.560 7.044 ( 0.000 4.017 -44.242) 44.424 9.751 ( -0.000 -10.769 11.113) 15.475 9.892 ( -0.000 1.140 11.855) 11.910 11.426 ( 0.000 -7.995 6.350) 10.210 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 0.264 11.252 16.885) 20.292 2.372 ( -10.289 13.265 16.319) 23.412 4.600 ( 0.271 -0.119 23.986) 23.988 5.536 ( -13.465 -5.121 -17.166) 22.410 6.342 ( 1.882 38.281 -19.140) 42.841 6.590 ( -4.168 7.701 -46.819) 47.631 9.725 ( -1.211 -16.335 10.379) 19.392 10.016 ( 5.099 1.781 11.859) 13.031 11.389 ( 3.596 -8.454 7.922) 12.131 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.959 9.041 13.718) 16.457 2.843 ( -12.066 10.230 17.629) 23.686 4.820 ( -0.651 -1.758 15.127) 15.242 5.499 ( -23.771 -5.098 -16.614) 29.446 6.102 ( -3.083 8.508 -48.464) 49.302 6.669 ( -1.451 44.417 -18.864) 48.278 9.642 ( -2.832 -21.828 9.454) 23.956 10.092 ( 9.754 2.588 11.709) 15.458 11.340 ( 5.657 -7.651 9.259) 13.277 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 2.088 5.246 10.579) 11.991 3.265 ( -6.118 6.628 19.037) 21.065 4.916 ( -2.923 -3.270 2.227) 4.919 5.556 ( -25.897 -2.615 -20.314) 33.018 5.728 ( -13.154 6.801 -41.119) 43.704 7.010 ( 0.382 47.538 -15.824) 50.104 9.505 ( -4.626 -27.093 8.318) 28.716 10.124 ( 13.780 3.640 11.176) 18.112 11.298 ( 6.714 -6.496 9.914) 13.622 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 3.843 1.915 7.447) 8.596 3.547 ( 4.117 0.649 18.690) 19.149 4.846 ( -4.573 0.415 -17.813) 18.395 5.419 ( -10.478 6.971 -30.455) 32.953 5.798 ( -39.216 -4.815 -14.420) 42.060 7.387 ( 1.611 47.230 -12.149) 48.795 9.315 ( -6.301 -31.900 6.951) 33.250 10.117 ( 17.008 4.793 10.066) 20.336 11.263 ( 7.154 -5.368 9.772) 13.247 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 5.538 -0.542 4.565) 7.197 3.580 ( 13.447 -7.437 10.473) 18.596 4.704 ( -6.496 6.350 -20.933) 22.819 5.309 ( -9.719 5.216 -22.756) 25.288 6.089 ( -44.503 -5.539 -9.514) 45.845 7.777 ( 2.569 44.321 -8.269) 45.159 9.073 ( -7.493 -35.918 5.307) 37.074 10.076 ( 19.064 5.820 8.424) 21.640 11.232 ( 7.284 -4.260 8.757) 12.161 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( 6.799 -2.510 2.433) 7.645 3.330 ( 16.675 -12.506 -1.154) 20.876 4.671 ( -2.450 5.712 -7.950) 10.091 5.226 ( -9.512 5.414 -20.774) 23.480 6.464 ( -45.282 -5.168 -5.456) 45.901 8.154 ( 3.556 39.592 -4.743) 40.033 8.779 ( -7.844 -38.701 3.334) 39.628 10.009 ( 19.466 6.512 6.317) 21.477 11.196 ( 7.343 -2.983 6.783) 10.432 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 7.897 -4.508 1.428) 9.204 2.931 ( 17.308 -15.091 -4.315) 23.365 4.641 ( 6.721 -0.278 -1.128) 6.821 5.214 ( -11.945 7.719 -13.669) 19.726 6.879 ( -43.443 -4.594 -2.213) 43.741 8.429 ( -6.562 -35.254 2.078) 35.920 8.503 ( 4.034 29.244 -2.679) 29.642 9.924 ( 18.147 6.584 3.594) 19.637 11.148 ( 7.351 -1.199 3.840) 8.380 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 9.042 -6.481 0.000) 11.124 2.507 ( 17.757 -17.043 0.000) 24.613 4.464 ( 15.275 -6.300 0.000) 16.523 5.383 ( -13.514 9.216 -0.000) 16.358 7.304 ( -40.358 -4.153 -0.000) 40.571 8.053 ( -6.491 -40.223 -0.000) 40.744 8.788 ( 6.345 28.759 0.000) 29.451 9.820 ( 15.875 5.657 0.000) 16.853 11.087 ( 7.088 1.438 0.000) 7.232 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -0.000 8.867 18.760) 20.750 2.339 ( -0.000 11.855 16.952) 20.686 4.897 ( -0.000 -2.690 22.328) 22.489 5.296 ( 0.000 -3.326 -18.494) 18.791 5.723 ( -0.000 31.049 -18.357) 36.070 5.930 ( 0.000 4.198 -51.133) 51.305 9.992 ( 0.000 -11.062 9.538) 14.606 10.148 ( -0.000 2.236 10.063) 10.308 11.574 ( -0.000 -5.755 6.245) 8.492 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 3.421 8.897 16.260) 18.848 2.758 ( -12.524 11.742 16.788) 24.012 5.037 ( 0.911 -5.150 4.783) 7.088 5.147 ( -11.835 -3.319 -8.338) 14.853 5.407 ( -2.714 6.085 -50.091) 50.532 5.939 ( -0.606 41.282 -18.119) 45.087 9.943 ( -1.548 -16.739 8.295) 18.745 10.263 ( 5.165 3.453 9.239) 11.134 11.563 ( 2.538 -6.355 6.886) 9.708 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 3.275 5.562 12.782) 14.319 3.245 ( -13.526 11.191 16.728) 24.249 4.817 ( -1.602 1.693 -38.403) 38.474 5.124 ( -21.171 -1.865 -20.527) 29.547 5.202 ( -4.701 -4.086 1.206) 6.345 6.269 ( 0.064 48.487 -15.464) 50.893 9.834 ( -3.357 -22.311 6.930) 23.602 10.324 ( 9.901 4.679 8.175) 13.666 11.533 ( 4.036 -6.193 7.110) 10.256 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( 4.575 2.345 8.785) 10.179 3.680 ( -7.180 8.312 15.703) 19.163 4.415 ( -3.993 5.809 -39.807) 40.427 5.151 ( -3.599 -5.718 -2.478) 7.197 5.254 ( -34.239 -4.634 -13.919) 37.249 6.691 ( 0.748 51.175 -11.160) 52.383 9.665 ( -5.178 -27.601 5.419) 28.600 10.332 ( 14.019 5.804 6.778) 16.618 11.492 ( 4.857 -5.699 6.615) 9.991 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( 6.271 0.167 4.889) 7.954 3.811 ( 6.197 -1.632 -6.103) 8.850 4.285 ( -10.381 11.565 -9.086) 18.002 5.046 ( -2.288 -4.059 -9.713) 10.773 5.532 ( -44.429 -5.593 -8.349) 45.552 7.164 ( 1.353 49.821 -6.759) 50.296 9.440 ( -6.718 -32.389 3.736) 33.288 10.291 ( 17.240 6.688 5.008) 19.158 11.440 ( 5.367 -5.032 5.296) 9.065 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 7.401 -1.101 1.941) 7.730 3.554 ( 9.684 -7.160 -8.317) 14.637 4.511 ( -5.574 9.125 5.445) 11.999 4.918 ( -4.611 -0.416 -12.867) 13.675 5.935 ( -47.142 -5.418 -3.486) 47.580 7.644 ( 2.126 45.844 -2.967) 45.989 9.157 ( -7.651 -36.393 1.879) 37.236 10.206 ( 19.157 7.216 2.801) 20.662 11.371 ( 5.888 -4.189 3.095) 7.861 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( 7.918 -2.104 0.000) 8.193 3.253 ( 13.901 -12.999 0.000) 19.032 4.668 ( 1.229 4.750 0.000) 4.906 4.926 ( -9.641 4.583 -0.000) 10.674 6.399 ( -46.218 -4.919 -0.000) 46.479 8.098 ( 3.287 40.449 0.000) 40.583 8.819 ( -7.792 -39.245 -0.000) 40.011 10.082 ( 19.425 7.262 0.000) 20.738 11.276 ( 6.585 -3.020 0.000) 7.245 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -0.000 8.555 18.148) 20.063 2.725 ( -0.000 8.328 16.025) 18.059 4.707 ( 0.000 3.013 -49.395) 49.486 4.880 ( 0.000 -1.370 -20.546) 20.592 5.250 ( -0.000 20.378 -5.983) 21.238 5.373 ( -0.000 6.700 2.814) 7.267 10.184 ( 0.000 -11.209 6.906) 13.166 10.350 ( -0.000 2.982 7.210) 7.802 11.706 ( -0.000 -4.123 5.002) 6.482 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 4.979 5.631 13.647) 15.580 3.136 ( -12.632 11.307 15.403) 22.905 4.208 ( -1.776 5.566 -46.000) 46.369 4.721 ( -14.795 -3.023 -17.257) 22.931 5.380 ( 2.104 -7.314 9.364) 12.067 5.554 ( 0.085 43.705 -14.540) 46.060 10.102 ( -1.758 -16.918 5.317) 17.821 10.438 ( 5.192 4.437 5.785) 8.950 11.699 ( 1.824 -4.885 4.631) 6.974 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 5.149 2.502 8.675) 10.394 3.589 ( -12.089 12.288 10.954) 20.424 3.840 ( -4.347 7.630 -33.972) 35.088 4.760 ( -29.715 -4.406 -12.944) 32.710 5.300 ( 4.140 -11.172 2.937) 12.271 5.980 ( 0.418 51.809 -8.815) 52.556 9.957 ( -3.652 -22.497 3.648) 23.081 10.467 ( 9.948 5.729 4.154) 12.208 11.661 ( 3.033 -5.176 3.797) 7.100 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 6.539 0.576 3.634) 7.503 3.604 ( -2.403 6.102 -17.842) 19.009 4.038 ( -11.360 14.217 6.698) 19.392 4.996 ( -37.338 -6.567 -7.018) 38.556 5.122 ( 0.896 -11.441 -0.815) 11.505 6.513 ( 0.712 53.161 -3.960) 53.313 9.751 ( -5.440 -27.764 1.877) 28.354 10.437 ( 14.066 6.714 2.263) 15.749 11.596 ( 3.902 -5.147 2.290) 6.853 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.991 ( 7.403 -0.358 0.000) 7.411 3.567 ( 0.785 2.244 0.000) 2.378 4.359 ( -8.431 12.972 0.000) 15.471 4.894 ( 2.473 -10.095 -0.000) 10.393 5.433 ( -46.329 -5.748 -0.000) 46.684 7.084 ( 1.195 50.655 0.000) 50.670 9.484 ( -6.848 -32.504 -0.000) 33.218 10.349 ( 17.260 7.246 0.000) 18.720 11.502 ( 4.760 -4.835 -0.000) 6.785 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -0.000 4.178 11.505) 12.240 3.097 ( -0.000 8.762 14.718) 17.129 3.652 ( 0.000 4.310 -36.930) 37.180 4.471 ( 0.000 -2.383 -15.145) 15.331 4.929 ( -0.000 35.302 -12.313) 37.388 5.581 ( 0.000 -6.856 6.816) 9.667 10.307 ( 0.000 -11.268 3.611) 11.832 10.478 ( -0.000 3.374 3.737) 5.034 11.798 ( 0.000 -3.224 2.788) 4.262 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 4.719 2.207 5.907) 7.876 3.376 ( -2.681 6.580 -16.689) 18.139 3.445 ( -8.882 12.361 4.660) 15.919 4.391 ( -18.231 -4.159 -9.446) 20.950 5.303 ( 0.604 45.207 -6.071) 45.617 5.524 ( 2.947 -7.780 3.078) 8.871 10.186 ( -1.857 -16.979 1.827) 17.178 10.528 ( 5.196 4.856 1.959) 7.377 11.772 ( 1.484 -4.184 1.629) 4.729 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 5.983 1.032 0.000) 6.071 3.373 ( -3.419 7.271 0.000) 8.035 3.775 ( -11.041 15.279 0.000) 18.851 4.586 ( -33.921 -5.782 -0.000) 34.410 5.327 ( 5.766 -12.129 -0.000) 13.430 5.878 ( 0.457 52.433 0.000) 52.435 10.000 ( -3.747 -22.541 -0.000) 22.850 10.515 ( 9.950 6.036 0.000) 11.638 11.705 ( 2.705 -4.831 -0.000) 5.537 ======================= 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 2.72e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -0.000 4.495 0.000) 4.495 3.201 ( -0.000 1.392 0.000) 1.392 3.300 ( -0.000 9.753 -0.000) 9.753 4.265 ( 0.000 -3.243 0.000) 3.243 4.772 ( -0.000 37.701 0.000) 37.701 5.660 ( 0.000 -7.373 0.000) 7.373 10.349 ( 0.000 -11.282 0.000) 11.282 10.521 ( -0.000 3.489 0.000) 3.489 11.831 ( 0.000 -2.947 0.000) 2.947 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -0.000 15.002 18.296) 23.660 2.292 ( -0.000 12.174 12.374) 17.359 4.334 ( -0.000 4.318 24.919) 25.290 5.575 ( 0.000 -7.182 -15.654) 17.223 7.048 ( -0.000 44.076 -15.194) 46.621 7.168 ( 0.000 6.285 -43.722) 44.171 9.379 ( 0.000 -21.210 10.260) 23.561 9.902 ( -0.000 -1.023 13.939) 13.976 11.214 ( 0.000 -8.734 8.170) 11.960 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 3.961 12.166 13.258) 18.425 2.633 ( -9.711 10.218 16.129) 21.421 4.617 ( -0.986 1.299 16.662) 16.741 5.390 ( -13.566 -7.195 -15.325) 21.695 6.726 ( -1.435 7.536 -46.962) 47.585 7.402 ( 0.395 46.686 -15.202) 49.100 9.222 ( -1.646 -26.932 9.270) 28.530 10.027 ( 4.477 -1.656 14.987) 15.729 11.205 ( 3.625 -6.082 9.002) 11.453 ======================= 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 2.72e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 3.227 6.495 9.679) 12.095 3.063 ( -6.824 10.023 18.718) 22.302 4.769 ( -4.462 -2.914 6.381) 8.313 5.363 ( -23.401 -6.207 -13.773) 27.854 6.295 ( -4.827 8.287 -48.920) 49.851 7.762 ( 2.438 47.211 -13.952) 49.289 9.010 ( -3.892 -32.517 8.149) 33.747 10.112 ( 8.207 -1.629 15.628) 17.727 11.199 ( 6.191 -3.558 9.340) 11.757 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 3.981 2.825 7.717) 9.131 3.411 ( 2.956 6.675 18.878) 20.241 4.829 ( -11.198 -4.427 -3.297) 12.485 5.442 ( -28.793 -5.969 -13.390) 32.310 5.915 ( -9.639 8.484 -46.959) 48.684 8.111 ( 4.321 45.268 -11.703) 46.956 8.751 ( -6.535 -37.432 6.835) 38.608 10.163 ( 11.261 -0.968 15.239) 18.973 11.195 ( 7.885 -1.592 9.266) 12.271 ======================= 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 2.72e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 5.761 0.000 5.761) 8.147 3.548 ( 14.133 0.000 14.133) 19.987 4.852 ( -11.090 0.000 -11.090) 15.684 5.545 ( -22.745 0.000 -22.745) 32.166 5.692 ( -28.488 -0.000 -28.488) 40.288 8.395 ( -0.869 -0.000 -0.869) 1.229 8.496 ( -2.613 0.000 -2.613) 3.696 10.180 ( 13.684 0.000 13.684) 19.352 11.194 ( 8.838 -0.000 8.838) 12.498 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -0.000 14.440 18.236) 23.261 2.593 ( -0.000 8.643 13.353) 15.906 4.833 ( -0.000 -2.870 18.057) 18.284 5.192 ( 0.000 -5.452 -17.309) 18.147 6.063 ( 0.000 6.951 -50.879) 51.352 6.663 ( -0.000 47.292 -17.290) 50.354 9.606 ( 0.000 -22.271 9.129) 24.070 10.205 ( -0.000 2.032 11.816) 11.989 11.409 ( -0.000 -7.577 8.259) 11.208 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 5.691 6.903 12.407) 15.296 3.025 ( -11.812 12.032 17.207) 24.091 4.894 ( 1.829 -7.125 1.818) 7.578 5.054 ( -13.445 -4.394 -8.602) 16.555 5.571 ( -3.202 7.951 -50.970) 51.686 7.038 ( 0.994 50.692 -15.357) 52.977 9.423 ( -1.946 -28.176 7.818) 29.306 10.338 ( 4.633 2.308 11.474) 12.587 11.410 ( 2.601 -6.038 8.224) 10.529 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 5.122 3.621 9.852) 11.680 3.490 ( -9.433 10.116 17.895) 22.618 4.754 ( -3.298 -6.983 -13.492) 15.546 5.075 ( -17.509 -3.814 -13.184) 22.247 5.196 ( -9.581 5.455 -35.828) 37.486 7.448 ( 2.500 50.896 -12.293) 52.419 9.182 ( -4.359 -33.871 6.427) 34.750 10.417 ( 8.664 2.649 10.559) 13.913 11.401 ( 4.355 -4.426 7.684) 9.879 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( 6.554 1.303 7.107) 9.755 3.819 ( 4.308 3.289 14.319) 15.310 4.524 ( -8.043 2.810 -25.650) 27.028 5.066 ( -15.099 -0.824 -18.184) 23.650 5.132 ( -28.562 -4.729 -13.946) 32.135 7.866 ( 3.937 48.452 -8.759) 49.395 8.891 ( -7.023 -39.065 4.920) 39.995 10.443 ( 12.011 2.955 8.935) 15.259 11.384 ( 5.537 -2.853 6.669) 9.125 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 8.373 -0.429 4.505) 9.517 3.702 ( 15.143 -7.549 -5.156) 17.689 4.543 ( -8.939 10.509 -6.031) 15.057 5.010 ( -9.624 1.017 -15.795) 18.524 5.364 ( -45.533 -7.980 -8.857) 47.068 8.269 ( 5.178 43.545 -5.127) 44.150 8.557 ( -9.603 -42.808 3.087) 43.980 10.415 ( 14.472 3.122 6.635) 16.224 11.360 ( 6.473 -1.193 5.129) 8.345 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 9.739 -1.897 2.817) 10.314 3.318 ( 15.949 -12.389 -7.244) 21.455 4.713 ( -1.638 8.327 3.504) 9.182 4.959 ( -8.911 3.421 -14.617) 17.457 5.764 ( -50.608 -8.380 -3.364) 51.407 8.184 ( -11.958 -46.657 1.725) 48.196 8.643 ( 6.486 38.888 -2.504) 39.505 10.335 ( 15.770 3.063 3.683) 16.481 11.324 ( 7.413 0.754 2.934) 8.008 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 10.594 -3.548 0.000) 11.172 2.912 ( 17.097 -15.791 0.000) 23.274 4.761 ( 10.169 3.445 0.000) 10.736 5.055 ( -14.717 6.118 -0.000) 15.938 6.238 ( -50.105 -7.859 -0.000) 50.718 7.792 ( -13.774 -48.119 -0.000) 50.051 8.963 ( 7.879 33.085 0.000) 34.010 10.206 ( 15.823 2.620 0.000) 16.039 11.273 ( 8.339 3.197 0.000) 8.931 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( -0.000 5.622 12.444) 13.655 2.972 ( -0.000 13.698 17.804) 22.464 4.751 ( 0.000 -1.062 -27.153) 27.173 4.894 ( 0.000 4.520 -41.695) 41.939 5.170 ( -0.000 -8.678 11.097) 14.088 6.279 ( -0.000 49.956 -15.188) 52.214 9.792 ( 0.000 -22.736 6.725) 23.710 10.439 ( -0.000 4.244 8.233) 9.262 11.581 ( -0.000 -6.168 6.394) 8.884 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 5.817 3.796 10.260) 12.390 3.416 ( -11.940 12.488 16.342) 23.782 4.361 ( -0.973 7.025 -43.085) 43.664 4.650 ( -12.783 -2.349 -18.666) 22.745 5.141 ( -0.305 -12.050 4.379) 12.825 6.724 ( 1.055 53.553 -11.154) 54.712 9.575 ( -2.148 -28.671 5.128) 29.205 10.551 ( 4.758 4.794 6.903) 9.657 11.572 ( 1.813 -5.532 5.537) 8.034 ======================= 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 2.72e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 6.870 2.067 6.825) 9.902 3.850 ( -6.082 9.366 5.157) 12.300 4.042 ( -7.605 9.103 -23.421) 26.253 4.653 ( -26.122 -3.809 -13.865) 29.818 5.011 ( -0.784 -12.856 -2.204) 13.067 7.220 ( 2.330 53.052 -6.985) 53.561 9.299 ( -4.651 -34.352 3.479) 34.839 10.599 ( 8.939 5.011 5.159) 11.473 11.541 ( 3.104 -4.580 4.212) 6.953 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 8.610 1.000 3.203) 9.241 3.715 ( 4.246 2.433 -15.175) 15.945 4.356 ( -9.016 12.092 10.871) 18.593 4.814 ( -16.039 -7.010 -12.125) 21.293 4.872 ( -27.733 -9.550 -3.476) 29.536 7.725 ( 3.629 49.820 -3.180) 50.054 8.970 ( -7.277 -39.528 1.756) 40.231 10.579 ( 12.346 4.796 2.902) 13.559 11.491 ( 4.245 -3.259 2.384) 5.859 ======================= 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 2.72e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 9.651 0.210 0.000) 9.654 3.532 ( 9.978 -6.013 0.000) 11.649 4.656 ( -2.077 12.566 0.000) 12.737 4.719 ( -8.166 -4.161 -0.000) 9.166 5.257 ( -49.333 -8.591 -0.000) 50.075 8.207 ( 5.008 44.902 0.000) 45.181 8.595 ( -9.783 -43.855 -0.000) 44.933 10.491 ( 14.696 4.131 0.000) 15.266 11.421 ( 5.631 -1.503 0.000) 5.828 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 0.000 3.098 8.105) 8.678 3.368 ( -0.000 13.696 15.703) 20.837 3.793 ( -0.000 7.626 -36.058) 36.856 4.401 ( 0.000 -3.186 -16.294) 16.602 5.350 ( -0.000 -12.716 4.501) 13.489 5.993 ( 0.000 52.876 -8.768) 53.598 9.912 ( 0.000 -22.924 3.549) 23.198 10.583 ( -0.000 5.362 4.166) 6.790 11.697 ( 0.000 -5.228 3.446) 6.262 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 5.305 2.133 4.243) 7.120 3.555 ( -1.413 8.677 -19.089) 21.016 3.779 ( -9.212 14.932 11.656) 21.064 4.282 ( -16.630 -4.175 -12.969) 21.498 5.201 ( 2.086 -15.810 1.046) 15.981 6.545 ( 1.021 55.245 -4.010) 55.400 9.656 ( -2.251 -28.844 1.780) 28.986 10.658 ( 4.801 5.848 2.282) 7.903 11.659 ( 1.413 -5.162 1.934) 5.690 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 7.647 1.634 0.000) 7.820 3.555 ( -1.147 7.954 0.000) 8.036 4.163 ( -7.739 17.906 0.000) 19.507 4.418 ( -34.635 -8.405 -0.000) 35.640 4.983 ( 2.414 -16.573 -0.000) 16.747 7.138 ( 2.238 53.778 0.000) 53.824 9.339 ( -4.751 -34.472 -0.000) 34.798 10.658 ( 9.008 5.716 0.000) 10.669 11.590 ( 2.680 -4.561 -0.000) 5.290 ======================= 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 2.72e-04 Number of triplets: 589 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( -0.000 1.917 0.000) 1.917 3.331 ( -0.000 7.900 0.000) 7.900 3.615 ( -0.000 16.940 -0.000) 16.940 4.155 ( 0.000 -6.169 0.000) 6.169 5.396 ( 0.000 -13.221 0.000) 13.221 5.891 ( -0.000 53.386 0.000) 53.386 9.954 ( 0.000 -22.973 0.000) 22.973 10.631 ( -0.000 5.686 0.000) 5.686 11.737 ( 0.000 -4.914 0.000) 4.914 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 0.000 1.812 10.645) 10.798 3.297 ( -0.000 13.274 16.148) 20.903 4.701 ( 0.000 -1.782 -16.312) 16.409 4.935 ( -0.000 -11.354 4.972) 12.395 5.056 ( 0.000 8.380 -49.502) 50.206 7.479 ( 0.000 51.499 -12.363) 52.962 9.130 ( 0.000 -34.382 6.234) 34.943 10.517 ( 0.000 1.751 10.764) 10.906 11.453 ( 0.000 -4.115 6.836) 7.979 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 4.037 0.783 9.052) 9.942 3.664 ( -11.478 7.323 13.689) 19.307 4.479 ( 3.892 1.733 -25.840) 26.189 4.679 ( -6.790 5.816 -27.330) 28.755 4.859 ( -7.891 -10.531 -4.964) 14.064 7.933 ( 1.548 49.386 -9.050) 50.232 8.775 ( -2.647 -40.229 4.659) 40.584 10.627 ( 3.928 0.964 9.337) 10.175 11.475 ( 2.047 -2.093 5.292) 6.048 ======================= 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 2.72e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 6.615 0.000 6.615) 9.355 3.971 ( -0.472 0.000 -0.472) 0.667 4.174 ( -14.858 0.000 -14.858) 21.012 4.627 ( -11.541 0.000 -11.541) 16.322 4.805 ( -10.143 -0.000 -10.143) 14.344 8.357 ( -0.713 -0.000 -0.713) 1.008 8.385 ( -1.905 0.000 -1.905) 2.695 10.664 ( 7.061 0.000 7.061) 9.986 11.481 ( 3.726 -0.000 3.727) 5.270 ======================= 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 2.72e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 0.000 1.311 7.114) 7.234 3.659 ( -0.000 9.062 14.812) 17.364 3.991 ( -0.000 9.075 -34.812) 35.976 4.377 ( 0.000 3.110 -15.648) 15.955 5.003 ( 0.000 -16.800 1.323) 16.852 7.249 ( 0.000 53.524 -7.070) 53.989 9.243 ( 0.000 -34.852 3.376) 35.015 10.702 ( 0.000 4.258 5.243) 6.755 11.578 ( 0.000 -4.419 3.766) 5.806 ======================= 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 2.72e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 4.591 0.844 4.002) 6.148 3.763 ( 0.192 8.717 -18.467) 20.422 3.945 ( -17.121 -3.442 7.394) 18.964 4.373 ( -4.831 14.504 -7.796) 17.160 4.797 ( -0.774 -18.382 -1.575) 18.465 7.786 ( 1.431 50.631 -3.303) 50.759 8.850 ( -2.743 -40.633 1.661) 40.759 10.769 ( 4.069 2.991 3.019) 5.884 11.560 ( 1.535 -2.705 1.903) 3.646 ======================= 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 2.72e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 7.456 0.512 0.000) 7.473 3.708 ( 5.022 3.988 0.000) 6.413 4.207 ( -34.546 -9.539 -0.000) 35.839 4.589 ( -3.040 18.535 0.000) 18.782 4.602 ( -5.014 -15.002 -0.000) 15.818 8.303 ( 2.994 45.979 0.000) 46.076 8.408 ( -5.835 -45.659 -0.000) 46.030 10.745 ( 7.221 1.086 0.000) 7.302 11.525 ( 3.198 -0.404 0.000) 3.223 ======================= 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 2.72e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( -0.000 1.320 0.000) 1.320 3.538 ( -0.000 9.598 0.000) 9.598 3.984 ( 0.000 -8.401 -0.000) 8.401 4.058 ( -0.000 20.664 0.000) 20.664 5.015 ( 0.000 -18.781 0.000) 18.781 7.165 ( -0.000 54.216 0.000) 54.216 9.282 ( 0.000 -34.973 0.000) 34.973 10.763 ( -0.000 5.017 0.000) 5.017 11.622 ( 0.000 -4.467 0.000) 4.467 ======================= 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 2.72e-04 Number of triplets: 299 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( 0.000 -0.000 0.000) 0.000 3.738 ( 0.000 -0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 4.548 ( 0.000 -21.144 0.000) 21.144 4.548 ( -0.000 21.144 0.000) 21.144 8.339 ( 0.000 -46.222 0.000) 46.222 8.339 ( -0.000 46.222 0.000) 46.222 10.828 ( 0.000 -0.000 0.000) 0.000 11.563 ( -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 10.0 906.855 906.855 906.855 0.000 0.000 -0.000 3/36864 20.0 427.807 427.807 427.807 -0.000 0.000 -0.000 3/36864 30.0 152.650 152.650 152.650 0.000 0.000 -0.000 3/36864 40.0 69.868 69.868 69.868 0.000 0.000 -0.000 3/36864 50.0 41.568 41.568 41.568 0.000 0.000 -0.000 3/36864 60.0 28.862 28.862 28.862 0.000 0.000 -0.000 3/36864 70.0 21.972 21.972 21.972 0.000 0.000 -0.000 3/36864 80.0 17.742 17.742 17.742 0.000 0.000 -0.000 3/36864 90.0 14.913 14.913 14.913 0.000 0.000 -0.000 3/36864 100.0 12.898 12.898 12.898 0.000 0.000 -0.000 3/36864 110.0 11.392 11.392 11.392 0.000 0.000 -0.000 3/36864 120.0 10.222 10.222 10.222 0.000 0.000 -0.000 3/36864 130.0 9.287 9.287 9.287 0.000 0.000 -0.000 3/36864 140.0 8.520 8.520 8.520 0.000 0.000 -0.000 3/36864 150.0 7.878 7.878 7.878 0.000 0.000 -0.000 3/36864 160.0 7.332 7.332 7.332 0.000 0.000 -0.000 3/36864 170.0 6.862 6.862 6.862 0.000 0.000 -0.000 3/36864 180.0 6.451 6.451 6.451 0.000 0.000 -0.000 3/36864 190.0 6.089 6.089 6.089 0.000 0.000 -0.000 3/36864 200.0 5.767 5.767 5.767 0.000 0.000 -0.000 3/36864 210.0 5.479 5.479 5.479 0.000 0.000 -0.000 3/36864 220.0 5.220 5.220 5.220 0.000 0.000 -0.000 3/36864 230.0 4.984 4.984 4.984 0.000 0.000 -0.000 3/36864 240.0 4.770 4.770 4.770 0.000 0.000 -0.000 3/36864 250.0 4.574 4.574 4.574 0.000 0.000 -0.000 3/36864 260.0 4.393 4.393 4.393 0.000 0.000 -0.000 3/36864 270.0 4.227 4.227 4.227 0.000 0.000 -0.000 3/36864 280.0 4.073 4.073 4.073 0.000 0.000 -0.000 3/36864 290.0 3.930 3.930 3.930 0.000 0.000 -0.000 3/36864 300.0 3.797 3.797 3.797 0.000 0.000 -0.000 3/36864 310.0 3.672 3.672 3.672 0.000 0.000 -0.000 3/36864 320.0 3.556 3.556 3.556 0.000 0.000 -0.000 3/36864 330.0 3.447 3.447 3.447 0.000 0.000 -0.000 3/36864 340.0 3.345 3.345 3.345 0.000 0.000 -0.000 3/36864 350.0 3.248 3.248 3.248 0.000 0.000 -0.000 3/36864 360.0 3.157 3.157 3.157 0.000 0.000 -0.000 3/36864 370.0 3.071 3.071 3.071 0.000 0.000 -0.000 3/36864 380.0 2.990 2.990 2.990 0.000 0.000 -0.000 3/36864 390.0 2.912 2.912 2.912 0.000 0.000 -0.000 3/36864 400.0 2.839 2.839 2.839 0.000 0.000 -0.000 3/36864 410.0 2.769 2.769 2.769 0.000 0.000 -0.000 3/36864 420.0 2.703 2.703 2.703 0.000 0.000 -0.000 3/36864 430.0 2.640 2.640 2.640 0.000 0.000 -0.000 3/36864 440.0 2.580 2.580 2.580 0.000 0.000 -0.000 3/36864 450.0 2.522 2.522 2.522 0.000 0.000 -0.000 3/36864 460.0 2.467 2.467 2.467 0.000 0.000 -0.000 3/36864 470.0 2.414 2.414 2.414 0.000 0.000 -0.000 3/36864 480.0 2.364 2.364 2.364 0.000 0.000 -0.000 3/36864 490.0 2.315 2.315 2.315 0.000 0.000 -0.000 3/36864 500.0 2.269 2.269 2.269 0.000 0.000 -0.000 3/36864 510.0 2.224 2.224 2.224 0.000 0.000 -0.000 3/36864 520.0 2.181 2.181 2.181 0.000 0.000 -0.000 3/36864 530.0 2.140 2.140 2.140 0.000 0.000 -0.000 3/36864 540.0 2.100 2.100 2.100 0.000 0.000 -0.000 3/36864 550.0 2.062 2.062 2.062 0.000 0.000 -0.000 3/36864 560.0 2.025 2.025 2.025 0.000 0.000 -0.000 3/36864 570.0 1.990 1.990 1.990 0.000 0.000 -0.000 3/36864 580.0 1.955 1.955 1.955 0.000 0.000 -0.000 3/36864 590.0 1.922 1.922 1.922 0.000 0.000 -0.000 3/36864 600.0 1.890 1.890 1.890 0.000 0.000 -0.000 3/36864 610.0 1.859 1.859 1.859 0.000 0.000 -0.000 3/36864 620.0 1.829 1.829 1.829 0.000 0.000 -0.000 3/36864 630.0 1.800 1.800 1.800 0.000 0.000 -0.000 3/36864 640.0 1.772 1.772 1.772 0.000 0.000 -0.000 3/36864 650.0 1.744 1.744 1.744 0.000 0.000 -0.000 3/36864 660.0 1.718 1.718 1.718 0.000 0.000 -0.000 3/36864 670.0 1.692 1.692 1.692 0.000 0.000 -0.000 3/36864 680.0 1.667 1.667 1.667 0.000 0.000 -0.000 3/36864 690.0 1.643 1.643 1.643 0.000 0.000 -0.000 3/36864 700.0 1.620 1.620 1.620 0.000 0.000 -0.000 3/36864 710.0 1.597 1.597 1.597 0.000 0.000 -0.000 3/36864 720.0 1.575 1.575 1.575 0.000 0.000 -0.000 3/36864 730.0 1.553 1.553 1.553 0.000 0.000 -0.000 3/36864 740.0 1.532 1.532 1.532 0.000 0.000 -0.000 3/36864 750.0 1.512 1.512 1.512 0.000 0.000 -0.000 3/36864 760.0 1.492 1.492 1.492 0.000 0.000 -0.000 3/36864 770.0 1.472 1.472 1.472 0.000 0.000 -0.000 3/36864 780.0 1.453 1.453 1.453 0.000 0.000 -0.000 3/36864 790.0 1.435 1.435 1.435 0.000 0.000 -0.000 3/36864 800.0 1.417 1.417 1.417 0.000 0.000 -0.000 3/36864 810.0 1.400 1.400 1.400 0.000 0.000 -0.000 3/36864 820.0 1.382 1.382 1.382 0.000 0.000 -0.000 3/36864 830.0 1.366 1.366 1.366 0.000 0.000 -0.000 3/36864 840.0 1.350 1.350 1.350 0.000 0.000 -0.000 3/36864 850.0 1.334 1.334 1.334 0.000 0.000 -0.000 3/36864 860.0 1.318 1.318 1.318 0.000 0.000 -0.000 3/36864 870.0 1.303 1.303 1.303 0.000 0.000 -0.000 3/36864 880.0 1.288 1.288 1.288 0.000 0.000 -0.000 3/36864 890.0 1.274 1.274 1.274 0.000 0.000 -0.000 3/36864 900.0 1.260 1.260 1.260 0.000 0.000 -0.000 3/36864 910.0 1.246 1.246 1.246 0.000 0.000 -0.000 3/36864 920.0 1.232 1.232 1.232 0.000 0.000 -0.000 3/36864 930.0 1.219 1.219 1.219 0.000 0.000 -0.000 3/36864 940.0 1.206 1.206 1.206 0.000 0.000 -0.000 3/36864 950.0 1.193 1.193 1.193 0.000 0.000 -0.000 3/36864 960.0 1.181 1.181 1.181 0.000 0.000 -0.000 3/36864 970.0 1.169 1.169 1.169 0.000 0.000 -0.000 3/36864 980.0 1.157 1.157 1.157 0.000 0.000 -0.000 3/36864 990.0 1.145 1.145 1.145 0.000 0.000 -0.000 3/36864 1000.0 1.134 1.134 1.134 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 18:31:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|